REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ciu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASDTAVSNVV NYSTDVIYQI VTDRFVDGNT SNNPTGDLYD PTHTSLKKYF DATA SEQUENCE GGDWQGIINK INDGYLTGMG VTAIWISQPV ENIYAVLPDS TFGGSTSYHG DATA SEQUENCE YWARDFKRTN PYFGSFTDFQ NLINTAHAHN IKVIIDFAPN HTSPASETDP DATA SEQUENCE TYAENGRLYD NGTLLGGYTN DTNGYFHHYG GTDFSSYEDG IYRNLFDLAD DATA SEQUENCE LNQQNSTIDS YLKSAIKVWL DMGIDGIRLD AVKHMPFGWQ KNFMDSILSY DATA SEQUENCE RPVFTFGEWF LGTNEIDVNN TYFANESGMS LLDFRFSQKV RQVFRDNTDT DATA SEQUENCE MYGLDSMIQS TASDYNFIND MVTFIDNHDM DRFYNGGSTR PVEQALAFTL DATA SEQUENCE TSRGVPAIYY GTEQYMTGNG DPYNRAMMTS FNTSTTAYNV IKKLAPLRKS DATA SEQUENCE NPAIAYGTTQ QRWINNDVYI YERKFGNNVA LVAINRNLST SYNITGLYTA DATA SEQUENCE LPAGTYTDVL GGLLNGNSIS VASDGSVTPF TLSAGEVAVW QYVSSSNSPL DATA SEQUENCE IGHVGPTMTK AGQTITIDGR GFGTTSGQVL FGSTAGTIVS WDDTEVKVKV DATA SEQUENCE PSVTPGKYNI SLKTSSGATS NTYNNINILT GNQICVRFVV NNASTVYGEN DATA SEQUENCE VYLTGNVAEL GNWDTSKAIG PMFNQVVYQY PTWYYDVSVP AGTTIQFKFI DATA SEQUENCE KKNGNTITWE GGSNHTYTVP SSSTGTVIVN WQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 S N -0.255 115.417 115.700 -0.046 0.000 2.532 2 S HA 0.529 4.993 4.470 -0.010 0.000 0.301 2 S C 0.306 174.864 174.600 -0.069 0.000 1.083 2 S CA 0.307 58.474 58.200 -0.054 0.000 1.025 2 S CB 1.623 64.789 63.200 -0.056 0.000 1.056 2 S HN 1.041 nan 8.310 nan 0.000 0.494 3 D N 1.246 121.607 120.400 -0.066 0.000 2.311 3 D HA -0.156 4.478 4.640 -0.010 0.000 0.212 3 D C 1.455 177.696 176.300 -0.098 0.000 0.972 3 D CA 1.694 55.654 54.000 -0.068 0.000 0.887 3 D CB -0.903 39.882 40.800 -0.024 0.000 0.915 3 D HN 0.705 nan 8.370 nan 0.000 0.497 4 T N -3.447 111.046 114.554 -0.101 0.000 3.060 4 T HA 0.470 4.814 4.350 -0.010 0.000 0.249 4 T C 1.038 175.655 174.700 -0.138 0.000 1.079 4 T CA -0.039 61.983 62.100 -0.130 0.000 1.013 4 T CB -0.131 68.668 68.868 -0.115 0.000 0.975 4 T HN 0.300 nan 8.240 nan 0.000 0.518 5 A N 1.367 124.114 122.820 -0.122 0.000 2.531 5 A HA 0.429 4.743 4.320 -0.010 0.000 0.236 5 A C 1.666 179.155 177.584 -0.159 0.000 1.062 5 A CA -0.118 51.846 52.037 -0.122 0.000 0.760 5 A CB 0.147 19.085 19.000 -0.103 0.000 0.995 5 A HN 0.342 nan 8.150 nan 0.000 0.501 6 V N 2.582 122.403 119.914 -0.156 0.000 2.828 6 V HA -0.178 3.935 4.120 -0.010 0.000 0.260 6 V C 2.045 177.997 176.094 -0.236 0.000 1.101 6 V CA 2.803 64.988 62.300 -0.191 0.000 1.123 6 V CB -0.672 31.057 31.823 -0.156 0.000 0.704 6 V HN 0.996 nan 8.190 nan 0.000 0.493 7 S N 0.031 115.611 115.700 -0.201 0.000 2.522 7 S HA 0.016 4.480 4.470 -0.010 0.000 0.227 7 S C 1.135 175.642 174.600 -0.155 0.000 0.986 7 S CA 0.315 58.402 58.200 -0.188 0.000 0.929 7 S CB -0.532 62.582 63.200 -0.144 0.000 0.769 7 S HN 0.633 nan 8.310 nan 0.000 0.529 8 N N 2.168 120.767 118.700 -0.169 0.000 2.605 8 N HA 0.171 4.905 4.740 -0.010 0.000 0.258 8 N C 0.310 175.707 175.510 -0.189 0.000 1.156 8 N CA -0.112 52.846 53.050 -0.154 0.000 1.008 8 N CB 0.347 38.734 38.487 -0.166 0.000 1.354 8 N HN 0.034 nan 8.380 nan 0.000 0.509 9 V N 2.458 122.316 119.914 -0.094 0.000 3.623 9 V HA -0.000 4.113 4.120 -0.010 0.000 0.271 9 V C 1.526 177.723 176.094 0.171 0.000 1.248 9 V CA 0.538 62.844 62.300 0.010 0.000 1.156 9 V CB 0.198 32.054 31.823 0.055 0.000 0.870 9 V HN 0.427 nan 8.190 nan 0.000 0.453 10 V N 0.555 120.525 119.914 0.092 0.000 3.621 10 V HA 0.298 4.412 4.120 -0.010 0.000 0.285 10 V C 0.328 176.525 176.094 0.172 0.000 1.346 10 V CA 0.356 62.767 62.300 0.185 0.000 1.104 10 V CB 0.200 32.090 31.823 0.112 0.000 0.913 10 V HN 0.621 nan 8.190 nan 0.000 0.432 11 N N -0.640 118.025 118.700 -0.058 0.000 2.410 11 N HA 0.271 5.005 4.740 -0.010 0.000 0.287 11 N C -0.895 174.335 175.510 -0.466 0.000 1.044 11 N CA -0.351 52.485 53.050 -0.356 0.000 0.881 11 N CB 1.550 39.806 38.487 -0.385 0.000 1.405 11 N HN 0.066 nan 8.380 nan 0.000 0.490 12 Y N 1.149 121.007 120.300 -0.736 0.000 2.641 12 Y HA 0.279 4.823 4.550 -0.010 0.000 0.248 12 Y C 1.663 177.257 175.900 -0.509 0.000 1.170 12 Y CA -0.080 57.630 58.100 -0.650 0.000 1.201 12 Y CB 0.651 38.532 38.460 -0.966 0.000 1.232 12 Y HN 0.503 nan 8.280 nan 0.000 0.537 13 S N -0.712 114.767 115.700 -0.369 0.000 2.447 13 S HA -0.140 4.324 4.470 -0.010 0.000 0.233 13 S C 1.995 176.379 174.600 -0.359 0.000 1.006 13 S CA 1.785 59.797 58.200 -0.314 0.000 0.957 13 S CB -0.292 62.764 63.200 -0.239 0.000 0.773 13 S HN 0.629 nan 8.310 nan 0.000 0.507 14 T N -0.778 113.565 114.554 -0.352 0.000 3.105 14 T HA 0.193 4.537 4.350 -0.010 0.000 0.253 14 T C -0.014 174.543 174.700 -0.239 0.000 1.047 14 T CA -0.405 61.500 62.100 -0.324 0.000 0.944 14 T CB 0.084 68.770 68.868 -0.303 0.000 1.016 14 T HN 0.027 nan 8.240 nan 0.000 0.544 15 D N 0.631 120.902 120.400 -0.215 0.000 2.384 15 D HA 0.555 5.189 4.640 -0.010 0.000 0.250 15 D C -0.953 175.296 176.300 -0.085 0.000 1.029 15 D CA -0.518 53.397 54.000 -0.141 0.000 0.990 15 D CB 2.568 43.293 40.800 -0.124 0.000 1.175 15 D HN 0.016 nan 8.370 nan 0.000 0.532 16 V N 1.827 121.721 119.914 -0.033 0.000 2.447 16 V HA 0.298 4.412 4.120 -0.010 0.000 0.292 16 V C 0.004 176.146 176.094 0.081 0.000 1.021 16 V CA -0.592 61.708 62.300 0.001 0.000 0.850 16 V CB 1.451 33.260 31.823 -0.024 0.000 1.005 16 V HN 0.355 nan 8.190 nan 0.000 0.426 17 I N 4.589 125.236 120.570 0.127 0.000 2.472 17 I HA 0.330 4.494 4.170 -0.010 0.000 0.290 17 I C -0.741 175.533 176.117 0.263 0.000 1.016 17 I CA -0.389 61.045 61.300 0.224 0.000 1.348 17 I CB 0.870 39.028 38.000 0.263 0.000 1.417 17 I HN 0.600 nan 8.210 nan 0.000 0.521 18 Y N 5.731 126.110 120.300 0.132 0.000 2.345 18 Y HA 0.267 4.811 4.550 -0.010 0.000 0.331 18 Y C -0.142 175.799 175.900 0.068 0.000 0.959 18 Y CA -0.580 57.569 58.100 0.081 0.000 1.204 18 Y CB 0.924 39.399 38.460 0.026 0.000 1.135 18 Y HN 0.493 nan 8.280 nan 0.000 0.477 19 Q N 6.737 126.403 119.800 -0.224 0.000 2.295 19 Q HA 0.419 4.753 4.340 -0.010 0.000 0.259 19 Q C -1.383 174.362 176.000 -0.425 0.000 0.976 19 Q CA -0.165 55.424 55.803 -0.358 0.000 0.923 19 Q CB 0.546 28.971 28.738 -0.522 0.000 1.185 19 Q HN 0.804 nan 8.270 nan 0.000 0.410 20 I N 3.779 124.085 120.570 -0.439 0.000 2.406 20 I HA 0.213 4.377 4.170 -0.010 0.000 0.290 20 I C -0.556 175.242 176.117 -0.531 0.000 0.999 20 I CA -0.855 60.118 61.300 -0.544 0.000 1.124 20 I CB 2.128 39.807 38.000 -0.533 0.000 1.289 20 I HN 0.318 nan 8.210 nan 0.000 0.441 21 V N 6.240 125.756 119.914 -0.663 0.000 2.299 21 V HA 0.025 4.139 4.120 -0.010 0.000 0.255 21 V C 1.246 177.076 176.094 -0.441 0.000 1.100 21 V CA 0.095 62.128 62.300 -0.445 0.000 0.938 21 V CB 0.196 31.863 31.823 -0.261 0.000 1.139 21 V HN 0.952 nan 8.190 nan 0.000 0.490 22 T N 2.848 117.147 114.554 -0.424 0.000 2.635 22 T HA -0.350 3.993 4.350 -0.010 0.000 0.265 22 T C 1.655 176.165 174.700 -0.317 0.000 1.058 22 T CA 2.706 64.537 62.100 -0.449 0.000 1.162 22 T CB -0.231 68.106 68.868 -0.885 0.000 0.859 22 T HN 0.825 nan 8.240 nan 0.000 0.449 23 D N 0.078 120.323 120.400 -0.258 0.000 2.218 23 D HA -0.077 4.557 4.640 -0.010 0.000 0.204 23 D C 1.835 178.131 176.300 -0.007 0.000 0.976 23 D CA 0.685 54.679 54.000 -0.010 0.000 0.853 23 D CB 0.162 41.019 40.800 0.096 0.000 0.939 23 D HN 0.129 nan 8.370 nan 0.000 0.481 24 R N -0.560 119.897 120.500 -0.071 0.000 2.507 24 R HA 0.126 4.460 4.340 -0.010 0.000 0.298 24 R C 0.440 176.780 176.300 0.068 0.000 0.999 24 R CA -0.160 55.935 56.100 -0.008 0.000 1.082 24 R CB -0.211 30.090 30.300 0.001 0.000 1.246 24 R HN 0.281 nan 8.270 nan 0.000 0.553 25 F N 0.004 119.881 119.950 -0.122 0.000 2.394 25 F HA 0.268 4.789 4.527 -0.010 0.000 0.269 25 F C 0.184 176.079 175.800 0.158 0.000 1.012 25 F CA 0.206 58.205 58.000 -0.001 0.000 1.138 25 F CB 0.672 39.634 39.000 -0.063 0.000 1.140 25 F HN -0.347 nan 8.300 nan 0.000 0.623 26 V N 1.276 121.272 119.914 0.137 0.000 2.655 26 V HA 0.204 4.318 4.120 -0.010 0.000 0.301 26 V C -1.564 174.585 176.094 0.092 0.000 1.082 26 V CA -1.030 61.281 62.300 0.019 0.000 0.899 26 V CB 1.487 33.223 31.823 -0.146 0.000 1.014 26 V HN 0.187 nan 8.190 nan 0.000 0.429 27 D N 3.528 123.987 120.400 0.099 0.000 2.508 27 D HA 0.254 4.888 4.640 -0.010 0.000 0.224 27 D C 1.366 177.713 176.300 0.078 0.000 1.171 27 D CA 0.520 54.593 54.000 0.121 0.000 1.006 27 D CB 1.055 41.963 40.800 0.180 0.000 1.073 27 D HN 0.669 nan 8.370 nan 0.000 0.513 28 G N 2.967 111.810 108.800 0.071 0.000 2.509 28 G HA2 -0.182 3.771 3.960 -0.010 0.000 0.218 28 G HA3 -0.182 3.771 3.960 -0.010 0.000 0.218 28 G C 0.689 175.620 174.900 0.051 0.000 1.124 28 G CA -0.034 45.097 45.100 0.052 0.000 0.776 28 G HN 0.502 nan 8.290 nan 0.000 0.547 29 N N -0.951 117.784 118.700 0.059 0.000 2.478 29 N HA 0.186 4.920 4.740 -0.010 0.000 0.291 29 N C 0.878 176.407 175.510 0.031 0.000 1.090 29 N CA 0.106 53.183 53.050 0.044 0.000 0.911 29 N CB 1.306 39.824 38.487 0.051 0.000 1.546 29 N HN -0.090 nan 8.380 nan 0.000 0.500 30 T N -0.672 113.890 114.554 0.014 0.000 3.067 30 T HA -0.045 4.299 4.350 -0.010 0.000 0.261 30 T C 1.664 176.331 174.700 -0.054 0.000 1.110 30 T CA 1.104 63.193 62.100 -0.019 0.000 1.113 30 T CB -0.297 68.567 68.868 -0.006 0.000 0.917 30 T HN 0.437 nan 8.240 nan 0.000 0.499 31 S N 3.088 118.774 115.700 -0.024 0.000 2.447 31 S HA -0.140 4.324 4.470 -0.010 0.000 0.233 31 S C 1.781 176.365 174.600 -0.026 0.000 1.006 31 S CA 1.048 59.232 58.200 -0.026 0.000 0.957 31 S CB -0.761 62.435 63.200 -0.007 0.000 0.773 31 S HN 0.748 nan 8.310 nan 0.000 0.507 32 N N 0.926 119.621 118.700 -0.010 0.000 2.280 32 N HA 0.124 4.858 4.740 -0.010 0.000 0.192 32 N C -0.480 175.058 175.510 0.047 0.000 1.109 32 N CA -0.296 52.770 53.050 0.027 0.000 0.855 32 N CB -0.810 37.701 38.487 0.040 0.000 0.974 32 N HN 0.163 nan 8.380 nan 0.000 0.482 33 N N 2.368 121.003 118.700 -0.109 0.000 2.441 33 N HA 0.167 4.901 4.740 -0.010 0.000 0.251 33 N C -2.267 172.971 175.510 -0.454 0.000 1.242 33 N CA -0.947 51.902 53.050 -0.335 0.000 0.898 33 N CB 0.175 38.272 38.487 -0.650 0.000 1.100 33 N HN 0.230 nan 8.380 nan 0.000 0.443 34 P HA 0.142 nan 4.420 nan 0.000 0.272 34 P C -0.282 176.779 177.300 -0.398 0.000 1.254 34 P CA -0.111 62.479 63.100 -0.849 0.000 0.795 34 P CB 0.522 31.503 31.700 -1.199 0.000 1.022 35 T N -0.851 113.579 114.554 -0.206 0.000 2.893 35 T HA 0.602 4.946 4.350 -0.010 0.000 0.291 35 T C 0.011 174.709 174.700 -0.004 0.000 1.028 35 T CA 0.629 62.683 62.100 -0.077 0.000 0.995 35 T CB 0.930 69.761 68.868 -0.060 0.000 1.051 35 T HN 0.813 nan 8.240 nan 0.000 0.470 36 G N 3.601 112.429 108.800 0.048 0.000 2.498 36 G HA2 -0.232 3.722 3.960 -0.010 0.000 0.245 36 G HA3 -0.232 3.722 3.960 -0.010 0.000 0.245 36 G C 0.390 175.339 174.900 0.083 0.000 1.204 36 G CA 0.497 45.631 45.100 0.057 0.000 0.933 36 G HN 0.681 nan 8.290 nan 0.000 0.574 37 D N 0.351 120.795 120.400 0.072 0.000 2.311 37 D HA 0.019 4.653 4.640 -0.010 0.000 0.212 37 D C 2.461 178.828 176.300 0.113 0.000 0.972 37 D CA 0.922 54.974 54.000 0.087 0.000 0.887 37 D CB -0.043 40.806 40.800 0.082 0.000 0.915 37 D HN 0.339 nan 8.370 nan 0.000 0.497 38 L N -0.938 120.345 121.223 0.101 0.000 2.291 38 L HA -0.049 4.285 4.340 -0.010 0.000 0.214 38 L C 0.289 177.279 176.870 0.199 0.000 1.120 38 L CA 0.454 55.363 54.840 0.116 0.000 0.799 38 L CB 0.096 42.122 42.059 -0.055 0.000 0.925 38 L HN 0.100 nan 8.230 nan 0.000 0.446 39 Y N -0.281 120.028 120.300 0.015 0.000 2.446 39 Y HA 0.349 4.893 4.550 -0.010 0.000 0.338 39 Y C -0.865 175.100 175.900 0.108 0.000 1.055 39 Y CA -1.674 56.462 58.100 0.060 0.000 1.101 39 Y CB 1.458 39.904 38.460 -0.023 0.000 1.221 39 Y HN -0.129 nan 8.280 nan 0.000 0.460 40 D N 7.154 127.274 120.400 -0.467 0.000 2.375 40 D HA 0.343 4.977 4.640 -0.010 0.000 0.259 40 D C -2.242 173.630 176.300 -0.713 0.000 1.235 40 D CA -2.316 51.453 54.000 -0.385 0.000 0.924 40 D CB 1.581 42.359 40.800 -0.037 0.000 1.143 40 D HN 0.288 nan 8.370 nan 0.000 0.529 41 P HA -0.121 nan 4.420 nan 0.000 0.225 41 P C 1.121 178.138 177.300 -0.472 0.000 1.148 41 P CA 0.979 63.753 63.100 -0.543 0.000 0.779 41 P CB 0.056 31.660 31.700 -0.160 0.000 0.780 42 T N -4.564 109.751 114.554 -0.398 0.000 3.081 42 T HA -0.029 4.315 4.350 -0.010 0.000 0.255 42 T C 0.755 175.187 174.700 -0.446 0.000 1.113 42 T CA 0.156 62.030 62.100 -0.377 0.000 1.082 42 T CB -1.305 67.434 68.868 -0.215 0.000 0.939 42 T HN 0.301 nan 8.240 nan 0.000 0.506 43 H N 0.647 119.242 119.070 -0.792 0.000 2.839 43 H HA -0.169 4.380 4.556 -0.010 0.000 0.298 43 H C 1.039 175.902 175.328 -0.776 0.000 1.224 43 H CA 0.526 55.675 56.048 -1.499 0.000 1.144 43 H CB -2.045 27.120 29.762 -0.996 0.000 1.372 43 H HN 0.692 nan 8.280 nan 0.000 0.408 44 T N -5.319 109.084 114.554 -0.251 0.000 2.978 44 T HA 0.101 4.445 4.350 -0.010 0.000 0.248 44 T C 1.056 175.861 174.700 0.176 0.000 1.018 44 T CA 0.395 62.504 62.100 0.013 0.000 1.026 44 T CB 0.697 69.565 68.868 0.001 0.000 1.032 44 T HN 0.139 nan 8.240 nan 0.000 0.485 45 S N 1.799 117.623 115.700 0.207 0.000 3.036 45 S HA 0.398 4.862 4.470 -0.010 0.000 0.301 45 S C 1.160 175.904 174.600 0.240 0.000 1.205 45 S CA -0.516 57.828 58.200 0.241 0.000 0.999 45 S CB -0.910 62.393 63.200 0.172 0.000 1.337 45 S HN 0.441 nan 8.310 nan 0.000 0.515 46 L N 3.147 124.444 121.223 0.123 0.000 2.456 46 L HA -0.130 4.204 4.340 -0.010 0.000 0.225 46 L C 1.930 178.315 176.870 -0.808 0.000 1.142 46 L CA 1.187 55.846 54.840 -0.302 0.000 0.796 46 L CB -0.271 41.599 42.059 -0.316 0.000 0.920 46 L HN 0.494 nan 8.230 nan 0.000 0.446 47 K N -0.652 119.383 120.400 -0.609 0.000 2.387 47 K HA 0.205 4.519 4.320 -0.010 0.000 0.203 47 K C 0.201 176.561 176.600 -0.400 0.000 1.030 47 K CA -0.032 55.903 56.287 -0.586 0.000 1.099 47 K CB 0.757 33.068 32.500 -0.315 0.000 0.863 47 K HN 0.226 nan 8.250 nan 0.000 0.529 48 K N 0.131 120.293 120.400 -0.396 0.000 2.245 48 K HA 0.301 4.615 4.320 -0.010 0.000 0.234 48 K C -0.724 175.720 176.600 -0.260 0.000 1.021 48 K CA -0.834 55.380 56.287 -0.121 0.000 0.898 48 K CB 0.826 33.378 32.500 0.087 0.000 1.163 48 K HN -0.181 nan 8.250 nan 0.000 0.459 49 Y N 1.025 121.301 120.300 -0.039 0.000 2.442 49 Y HA 0.001 4.545 4.550 -0.010 0.000 0.330 49 Y C 0.708 176.761 175.900 0.256 0.000 1.129 49 Y CA 0.277 58.401 58.100 0.039 0.000 1.365 49 Y CB 0.286 38.782 38.460 0.060 0.000 1.233 49 Y HN 0.494 nan 8.280 nan 0.000 0.529 50 F N 0.690 120.685 119.950 0.074 0.000 2.714 50 F HA 0.227 4.748 4.527 -0.010 0.000 0.294 50 F C 1.727 177.682 175.800 0.257 0.000 1.120 50 F CA 0.369 58.339 58.000 -0.050 0.000 1.398 50 F CB -0.105 38.623 39.000 -0.455 0.000 1.120 50 F HN 0.761 nan 8.300 nan 0.000 0.589 51 G N -0.301 108.810 108.800 0.518 0.000 2.184 51 G HA2 -0.156 3.798 3.960 -0.010 0.000 0.206 51 G HA3 -0.156 3.798 3.960 -0.010 0.000 0.206 51 G C 0.813 175.873 174.900 0.267 0.000 0.995 51 G CA -0.254 45.097 45.100 0.419 0.000 0.651 51 G HN 0.668 nan 8.290 nan 0.000 0.511 52 G N 0.603 109.533 108.800 0.216 0.000 2.414 52 G HA2 0.524 4.478 3.960 -0.010 0.000 0.236 52 G HA3 0.524 4.478 3.960 -0.010 0.000 0.236 52 G C 0.002 174.948 174.900 0.078 0.000 1.293 52 G CA 1.138 46.315 45.100 0.129 0.000 0.869 52 G HN 1.158 nan 8.290 nan 0.000 0.556 53 D N -0.779 119.648 120.400 0.046 0.000 2.643 53 D HA 0.196 4.830 4.640 -0.010 0.000 0.283 53 D C 0.513 176.852 176.300 0.065 0.000 1.242 53 D CA -0.940 53.033 54.000 -0.045 0.000 0.863 53 D CB 0.171 40.988 40.800 0.029 0.000 1.382 53 D HN 0.312 nan 8.370 nan 0.000 0.444 54 W N -0.301 121.049 121.300 0.083 0.000 2.350 54 W HA -0.086 4.567 4.660 -0.011 0.000 0.289 54 W C 2.041 178.600 176.519 0.068 0.000 1.215 54 W CA 1.195 58.583 57.345 0.072 0.000 1.236 54 W CB -0.979 28.561 29.460 0.133 0.000 1.130 54 W HN 0.581 nan 8.180 nan 0.000 0.541 55 Q N 0.416 120.381 119.800 0.274 0.000 2.124 55 Q HA -0.063 4.271 4.340 -0.010 0.000 0.202 55 Q C 2.385 178.463 176.000 0.131 0.000 0.977 55 Q CA 2.388 58.295 55.803 0.174 0.000 0.850 55 Q CB -1.038 27.780 28.738 0.133 0.000 0.901 55 Q HN 0.155 nan 8.270 nan 0.000 0.429 56 G N 0.423 109.307 108.800 0.139 0.000 2.408 56 G HA2 -0.157 3.797 3.960 -0.010 0.000 0.217 56 G HA3 -0.157 3.797 3.960 -0.010 0.000 0.217 56 G C 1.420 176.436 174.900 0.193 0.000 1.150 56 G CA 0.837 46.007 45.100 0.117 0.000 0.776 56 G HN 0.416 nan 8.290 nan 0.000 0.542 57 I N 0.364 121.090 120.570 0.261 0.000 2.252 57 I HA -0.093 4.071 4.170 -0.010 0.000 0.245 57 I C 2.634 178.839 176.117 0.147 0.000 1.102 57 I CA 0.773 62.232 61.300 0.266 0.000 1.385 57 I CB -0.300 37.799 38.000 0.164 0.000 1.064 57 I HN 0.127 nan 8.210 nan 0.000 0.414 58 I N 1.263 121.896 120.570 0.105 0.000 2.208 58 I HA -0.319 3.845 4.170 -0.010 0.000 0.245 58 I C 2.201 178.326 176.117 0.013 0.000 1.097 58 I CA 1.407 62.732 61.300 0.042 0.000 1.363 58 I CB -0.501 37.533 38.000 0.056 0.000 1.051 58 I HN 0.299 nan 8.210 nan 0.000 0.413 59 N N 0.779 119.493 118.700 0.023 0.000 2.166 59 N HA -0.152 4.582 4.740 -0.010 0.000 0.186 59 N C 1.639 177.117 175.510 -0.053 0.000 1.019 59 N CA 1.081 54.114 53.050 -0.027 0.000 0.856 59 N CB -0.206 38.249 38.487 -0.053 0.000 0.993 59 N HN 0.176 nan 8.380 nan 0.000 0.426 60 K N 0.536 120.933 120.400 -0.006 0.000 2.432 60 K HA 0.159 4.473 4.320 -0.010 0.000 0.196 60 K C 1.807 178.437 176.600 0.050 0.000 1.038 60 K CA 0.175 56.482 56.287 0.033 0.000 0.986 60 K CB -0.027 32.609 32.500 0.227 0.000 0.782 60 K HN 0.335 nan 8.250 nan 0.000 0.485 61 I N 0.035 120.584 120.570 -0.036 0.000 2.429 61 I HA -0.143 4.021 4.170 -0.010 0.000 0.247 61 I C 1.360 177.291 176.117 -0.310 0.000 1.099 61 I CA 0.725 61.919 61.300 -0.176 0.000 1.422 61 I CB -0.133 37.725 38.000 -0.236 0.000 1.112 61 I HN 0.168 nan 8.210 nan 0.000 0.430 62 N N 0.906 119.473 118.700 -0.221 0.000 2.309 62 N HA -0.183 4.551 4.740 -0.010 0.000 0.182 62 N C 0.929 176.408 175.510 -0.052 0.000 1.018 62 N CA 1.178 54.143 53.050 -0.142 0.000 0.876 62 N CB 0.054 38.514 38.487 -0.045 0.000 0.972 62 N HN 0.432 nan 8.380 nan 0.000 0.434 63 D N -0.964 119.410 120.400 -0.044 0.000 2.339 63 D HA 0.105 4.739 4.640 -0.010 0.000 0.217 63 D C 1.186 177.501 176.300 0.025 0.000 1.050 63 D CA 0.335 54.327 54.000 -0.013 0.000 0.856 63 D CB -0.087 40.689 40.800 -0.040 0.000 0.922 63 D HN 0.163 nan 8.370 nan 0.000 0.518 64 G N -0.137 108.677 108.800 0.024 0.000 2.176 64 G HA2 -0.438 3.516 3.960 -0.010 0.000 0.253 64 G HA3 -0.438 3.516 3.960 -0.010 0.000 0.253 64 G C 0.614 175.583 174.900 0.115 0.000 0.979 64 G CA 0.418 45.551 45.100 0.054 0.000 0.641 64 G HN 0.374 nan 8.290 nan 0.000 0.530 65 Y N 0.870 121.191 120.300 0.034 0.000 2.089 65 Y HA 0.096 4.640 4.550 -0.010 0.000 0.282 65 Y C 2.729 178.702 175.900 0.122 0.000 1.139 65 Y CA 2.407 60.585 58.100 0.129 0.000 1.123 65 Y CB -0.461 38.081 38.460 0.137 0.000 0.980 65 Y HN 0.265 nan 8.280 nan 0.000 0.493 66 L N -0.709 120.530 121.223 0.027 0.000 2.027 66 L HA -0.222 4.112 4.340 -0.010 0.000 0.206 66 L C 2.439 179.195 176.870 -0.190 0.000 1.074 66 L CA 1.906 56.632 54.840 -0.189 0.000 0.745 66 L CB -1.211 40.781 42.059 -0.111 0.000 0.898 66 L HN 0.340 nan 8.230 nan 0.000 0.433 67 T N -1.728 112.772 114.554 -0.091 0.000 2.674 67 T HA -0.148 4.196 4.350 -0.010 0.000 0.265 67 T C 1.976 176.635 174.700 -0.069 0.000 1.039 67 T CA 1.110 63.175 62.100 -0.059 0.000 1.150 67 T CB -1.249 67.618 68.868 -0.002 0.000 0.864 67 T HN 0.430 nan 8.240 nan 0.000 0.427 68 G N 0.847 109.630 108.800 -0.028 0.000 2.485 68 G HA2 -0.204 3.750 3.960 -0.010 0.000 0.221 68 G HA3 -0.204 3.750 3.960 -0.010 0.000 0.221 68 G C 1.501 176.357 174.900 -0.073 0.000 1.115 68 G CA 0.885 45.996 45.100 0.018 0.000 0.751 68 G HN 0.519 nan 8.290 nan 0.000 0.567 69 M N 0.064 119.481 119.600 -0.305 0.000 2.492 69 M HA 0.222 4.695 4.480 -0.010 0.000 0.262 69 M C 1.715 177.778 176.300 -0.395 0.000 1.090 69 M CA 1.202 56.087 55.300 -0.692 0.000 1.110 69 M CB 0.252 32.242 32.600 -1.016 0.000 1.407 69 M HN 0.370 nan 8.290 nan 0.000 0.470 70 G N 0.566 109.223 108.800 -0.237 0.000 2.144 70 G HA2 -0.182 3.772 3.960 -0.010 0.000 0.218 70 G HA3 -0.182 3.772 3.960 -0.010 0.000 0.218 70 G C -0.102 174.717 174.900 -0.135 0.000 0.988 70 G CA 0.052 45.056 45.100 -0.160 0.000 0.659 70 G HN 0.325 nan 8.290 nan 0.000 0.522 71 V N 1.740 121.562 119.914 -0.152 0.000 2.572 71 V HA 0.449 4.563 4.120 -0.010 0.000 0.291 71 V C 1.703 177.768 176.094 -0.048 0.000 1.039 71 V CA 1.357 63.603 62.300 -0.091 0.000 1.055 71 V CB 1.322 33.063 31.823 -0.136 0.000 0.969 71 V HN 0.753 nan 8.190 nan 0.000 0.482 72 T N 1.033 115.577 114.554 -0.017 0.000 3.044 72 T HA 0.639 4.983 4.350 -0.010 0.000 0.260 72 T C 0.174 174.894 174.700 0.034 0.000 1.019 72 T CA 0.407 62.498 62.100 -0.015 0.000 0.921 72 T CB 0.465 69.296 68.868 -0.062 0.000 1.053 72 T HN 0.989 nan 8.240 nan 0.000 0.533 73 A N 1.562 124.440 122.820 0.097 0.000 2.589 73 A HA 0.738 5.052 4.320 -0.010 0.000 0.296 73 A C -1.304 176.412 177.584 0.220 0.000 1.062 73 A CA -1.220 50.928 52.037 0.186 0.000 0.686 73 A CB 1.097 20.279 19.000 0.304 0.000 1.282 73 A HN 0.767 nan 8.150 nan 0.000 0.404 74 I N -1.904 118.804 120.570 0.230 0.000 2.545 74 I HA 0.835 4.999 4.170 -0.010 0.000 0.292 74 I C -1.155 175.151 176.117 0.316 0.000 1.040 74 I CA -0.682 60.761 61.300 0.238 0.000 1.068 74 I CB 1.942 40.020 38.000 0.130 0.000 1.251 74 I HN 0.786 nan 8.210 nan 0.000 0.424 75 W N 9.319 130.690 121.300 0.118 0.000 2.318 75 W HA 0.735 5.389 4.660 -0.010 0.000 0.315 75 W C -1.239 175.301 176.519 0.036 0.000 1.033 75 W CA -1.923 55.489 57.345 0.112 0.000 1.275 75 W CB 0.684 30.255 29.460 0.185 0.000 1.250 75 W HN 0.651 nan 8.180 nan 0.000 0.421 76 I N 2.463 123.222 120.570 0.315 0.000 2.947 76 I HA 0.642 4.806 4.170 -0.010 0.000 0.314 76 I C 0.580 176.763 176.117 0.110 0.000 1.028 76 I CA -0.956 60.396 61.300 0.087 0.000 1.077 76 I CB 1.364 39.429 38.000 0.108 0.000 1.274 76 I HN 0.189 nan 8.210 nan 0.000 0.485 77 S N 1.386 117.045 115.700 -0.069 0.000 2.569 77 S HA -0.039 4.425 4.470 -0.010 0.000 0.274 77 S C 0.010 174.622 174.600 0.021 0.000 1.353 77 S CA -0.329 57.799 58.200 -0.120 0.000 1.023 77 S CB 0.284 63.347 63.200 -0.227 0.000 0.876 77 S HN 0.715 nan 8.310 nan 0.000 0.540 78 Q N 2.800 122.552 119.800 -0.080 0.000 2.262 78 Q HA 0.002 4.336 4.340 -0.010 0.000 0.298 78 Q C -1.502 174.528 176.000 0.049 0.000 1.083 78 Q CA -1.077 54.697 55.803 -0.047 0.000 0.962 78 Q CB 0.601 29.264 28.738 -0.124 0.000 1.104 78 Q HN 0.312 nan 8.270 nan 0.000 0.376 79 P HA -0.075 nan 4.420 nan 0.000 0.229 79 P C 0.511 177.879 177.300 0.113 0.000 1.160 79 P CA 0.429 63.645 63.100 0.194 0.000 0.777 79 P CB -0.204 31.257 31.700 -0.397 0.000 0.814 80 V N -1.258 118.606 119.914 -0.083 0.000 3.096 80 V HA 0.134 4.247 4.120 -0.010 0.000 0.306 80 V C 0.509 176.539 176.094 -0.107 0.000 1.088 80 V CA -0.751 61.572 62.300 0.038 0.000 1.129 80 V CB -0.085 31.739 31.823 0.002 0.000 1.014 80 V HN -0.025 nan 8.190 nan 0.000 0.486 81 E N 3.159 123.297 120.200 -0.104 0.000 2.465 81 E HA 0.066 4.410 4.350 -0.010 0.000 0.260 81 E C -0.145 176.284 176.600 -0.285 0.000 0.980 81 E CA 0.293 56.562 56.400 -0.219 0.000 0.927 81 E CB 0.226 29.838 29.700 -0.147 0.000 0.934 81 E HN 0.887 nan 8.360 nan 0.000 0.459 82 N N 2.576 121.041 118.700 -0.392 0.000 2.471 82 N HA 0.328 5.062 4.740 -0.010 0.000 0.288 82 N C -0.038 175.204 175.510 -0.446 0.000 1.220 82 N CA -0.762 52.092 53.050 -0.326 0.000 0.893 82 N CB 1.177 39.486 38.487 -0.296 0.000 1.256 82 N HN 0.442 nan 8.380 nan 0.000 0.534 83 I N -0.802 119.650 120.570 -0.196 0.000 2.754 83 I HA 0.028 4.192 4.170 -0.010 0.000 0.285 83 I C -0.110 175.869 176.117 -0.230 0.000 1.166 83 I CA -0.011 61.197 61.300 -0.153 0.000 1.417 83 I CB 0.297 38.306 38.000 0.016 0.000 1.382 83 I HN 0.629 nan 8.210 nan 0.000 0.588 84 Y N 3.983 124.320 120.300 0.061 0.000 2.482 84 Y HA 0.404 4.947 4.550 -0.011 0.000 0.270 84 Y C 1.664 177.616 175.900 0.087 0.000 1.152 84 Y CA 0.232 58.379 58.100 0.077 0.000 1.292 84 Y CB -0.213 38.266 38.460 0.031 0.000 1.070 84 Y HN 0.733 nan 8.280 nan 0.000 0.528 85 A N 0.881 123.808 122.820 0.179 0.000 2.511 85 A HA 0.336 4.649 4.320 -0.010 0.000 0.242 85 A C -0.163 177.506 177.584 0.141 0.000 1.069 85 A CA -0.161 51.942 52.037 0.111 0.000 0.763 85 A CB -0.008 18.994 19.000 0.003 0.000 1.001 85 A HN 0.048 nan 8.150 nan 0.000 0.498 86 V N 5.121 125.109 119.914 0.125 0.000 2.333 86 V HA 0.216 4.330 4.120 -0.010 0.000 0.274 86 V C 0.324 176.488 176.094 0.116 0.000 1.028 86 V CA -0.170 62.221 62.300 0.151 0.000 0.851 86 V CB 0.461 32.365 31.823 0.135 0.000 1.000 86 V HN 0.712 nan 8.190 nan 0.000 0.456 87 L N 6.639 127.947 121.223 0.142 0.000 2.439 87 L HA 0.475 4.809 4.340 -0.010 0.000 0.259 87 L C -2.255 174.710 176.870 0.158 0.000 1.129 87 L CA -1.850 53.057 54.840 0.111 0.000 0.803 87 L CB 0.966 43.068 42.059 0.072 0.000 1.161 87 L HN 0.375 nan 8.230 nan 0.000 0.462 88 P HA 0.152 nan 4.420 nan 0.000 0.281 88 P C -1.237 176.155 177.300 0.154 0.000 1.252 88 P CA -0.126 63.061 63.100 0.146 0.000 0.778 88 P CB 0.746 32.526 31.700 0.134 0.000 0.895 89 D N 1.513 122.003 120.400 0.150 0.000 2.620 89 D HA 0.108 4.742 4.640 -0.010 0.000 0.252 89 D C 0.747 177.121 176.300 0.122 0.000 1.207 89 D CA -0.233 53.870 54.000 0.172 0.000 0.884 89 D CB 1.685 42.641 40.800 0.260 0.000 1.262 89 D HN 0.207 nan 8.370 nan 0.000 0.552 90 S N 1.854 117.602 115.700 0.080 0.000 2.368 90 S HA -0.148 4.316 4.470 -0.010 0.000 0.224 90 S C 1.720 176.309 174.600 -0.019 0.000 1.029 90 S CA 1.232 59.450 58.200 0.030 0.000 0.988 90 S CB -0.260 62.949 63.200 0.014 0.000 0.838 90 S HN 0.531 nan 8.310 nan 0.000 0.462 91 T N 1.786 116.295 114.554 -0.075 0.000 2.732 91 T HA 0.115 4.459 4.350 -0.010 0.000 0.261 91 T C 1.210 175.678 174.700 -0.386 0.000 1.040 91 T CA 1.136 63.051 62.100 -0.308 0.000 1.145 91 T CB -0.541 67.978 68.868 -0.581 0.000 0.866 91 T HN 0.489 nan 8.240 nan 0.000 0.427 92 F N 1.166 121.131 119.950 0.025 0.000 2.765 92 F HA 0.432 4.953 4.527 -0.010 0.000 0.302 92 F C 1.753 177.572 175.800 0.033 0.000 1.111 92 F CA -0.427 57.584 58.000 0.018 0.000 1.359 92 F CB -0.600 38.389 39.000 -0.018 0.000 1.097 92 F HN 0.276 nan 8.300 nan 0.000 0.577 93 G N 1.112 110.011 108.800 0.165 0.000 2.386 93 G HA2 0.134 4.088 3.960 -0.010 0.000 0.295 93 G HA3 0.134 4.088 3.960 -0.010 0.000 0.295 93 G C 0.391 175.377 174.900 0.142 0.000 0.979 93 G CA 0.257 45.431 45.100 0.124 0.000 1.193 93 G HN 1.077 nan 8.290 nan 0.000 0.508 94 G N -2.135 106.766 108.800 0.168 0.000 2.326 94 G HA2 0.526 4.480 3.960 -0.010 0.000 0.299 94 G HA3 0.526 4.480 3.960 -0.010 0.000 0.299 94 G C -0.756 174.244 174.900 0.168 0.000 1.643 94 G CA 0.357 45.550 45.100 0.156 0.000 0.916 94 G HN 1.635 nan 8.290 nan 0.000 0.700 95 S N 0.332 116.150 115.700 0.196 0.000 2.733 95 S HA 0.867 5.331 4.470 -0.010 0.000 0.294 95 S C 0.255 175.056 174.600 0.335 0.000 1.149 95 S CA 0.505 58.856 58.200 0.251 0.000 1.034 95 S CB 1.263 64.656 63.200 0.321 0.000 1.015 95 S HN 1.872 nan 8.310 nan 0.000 0.486 96 T N 0.510 115.207 114.554 0.238 0.000 2.807 96 T HA 0.569 4.913 4.350 -0.010 0.000 0.277 96 T C 0.597 175.088 174.700 -0.348 0.000 1.006 96 T CA -0.164 62.050 62.100 0.190 0.000 1.006 96 T CB 1.092 70.086 68.868 0.210 0.000 1.274 96 T HN 0.598 nan 8.240 nan 0.000 0.569 97 S N -0.057 115.381 115.700 -0.437 0.000 2.618 97 S HA 0.098 4.562 4.470 -0.010 0.000 0.242 97 S C 1.407 175.197 174.600 -1.350 0.000 0.972 97 S CA -0.361 57.124 58.200 -1.192 0.000 1.004 97 S CB -1.459 61.484 63.200 -0.428 0.000 0.778 97 S HN 0.808 nan 8.310 nan 0.000 0.459 98 Y N 2.561 122.038 120.300 -1.372 0.000 2.298 98 Y HA -0.284 4.260 4.550 -0.010 0.000 0.287 98 Y C 1.985 177.445 175.900 -0.733 0.000 1.164 98 Y CA 1.686 58.921 58.100 -1.441 0.000 1.229 98 Y CB -1.516 36.279 38.460 -1.108 0.000 0.977 98 Y HN 0.624 nan 8.280 nan 0.000 0.538 99 H N -1.456 116.710 119.070 -1.506 0.000 2.502 99 H HA 0.311 4.860 4.556 -0.010 0.000 0.283 99 H C 1.993 176.898 175.328 -0.705 0.000 1.015 99 H CA 0.365 55.772 56.048 -1.069 0.000 1.298 99 H CB -0.582 28.517 29.762 -1.105 0.000 1.411 99 H HN 0.414 nan 8.280 nan 0.000 0.556 100 G N -0.288 108.023 108.800 -0.816 0.000 2.143 100 G HA2 -0.349 3.605 3.960 -0.010 0.000 0.249 100 G HA3 -0.349 3.605 3.960 -0.010 0.000 0.249 100 G C 0.257 174.933 174.900 -0.375 0.000 0.981 100 G CA 0.456 45.267 45.100 -0.481 0.000 0.665 100 G HN 0.506 nan 8.290 nan 0.000 0.528 101 Y N -1.233 119.044 120.300 -0.040 0.000 2.466 101 Y HA 0.356 4.900 4.550 -0.011 0.000 0.272 101 Y C 0.872 176.986 175.900 0.357 0.000 1.169 101 Y CA -0.615 57.580 58.100 0.158 0.000 1.285 101 Y CB 0.311 38.891 38.460 0.201 0.000 1.078 101 Y HN 0.392 nan 8.280 nan 0.000 0.523 102 W N 1.540 122.921 121.300 0.133 0.000 2.147 102 W HA 0.670 5.325 4.660 -0.009 0.000 0.325 102 W C 0.131 176.585 176.519 -0.107 0.000 0.855 102 W CA -2.161 55.218 57.345 0.056 0.000 1.642 102 W CB -0.611 28.854 29.460 0.008 0.000 1.750 102 W HN -0.161 nan 8.180 nan 0.000 0.359 103 A N 2.264 125.098 122.820 0.022 0.000 2.498 103 A HA 0.315 4.628 4.320 -0.010 0.000 0.239 103 A C 1.389 178.868 177.584 -0.175 0.000 1.068 103 A CA 0.355 52.192 52.037 -0.334 0.000 0.766 103 A CB 0.704 19.078 19.000 -1.044 0.000 1.003 103 A HN 0.661 nan 8.150 nan 0.000 0.497 104 R N 0.028 120.421 120.500 -0.178 0.000 2.302 104 R HA 0.113 4.447 4.340 -0.010 0.000 0.187 104 R C -0.843 175.543 176.300 0.144 0.000 0.904 104 R CA 0.365 56.486 56.100 0.034 0.000 1.105 104 R CB 0.583 30.868 30.300 -0.025 0.000 1.239 104 R HN 0.760 nan 8.270 nan 0.000 0.620 105 D N -0.334 120.090 120.400 0.039 0.000 2.575 105 D HA 0.127 4.761 4.640 -0.010 0.000 0.250 105 D C -0.373 176.041 176.300 0.190 0.000 1.279 105 D CA -0.430 53.702 54.000 0.221 0.000 0.925 105 D CB 1.046 41.959 40.800 0.187 0.000 1.261 105 D HN 0.031 nan 8.370 nan 0.000 0.567 106 F N 1.983 122.156 119.950 0.371 0.000 2.604 106 F HA 0.090 4.611 4.527 -0.011 0.000 0.298 106 F C 2.168 178.242 175.800 0.457 0.000 1.131 106 F CA 0.591 58.810 58.000 0.366 0.000 1.457 106 F CB 0.333 39.499 39.000 0.277 0.000 1.095 106 F HN 0.154 nan 8.300 nan 0.000 0.574 107 K N -0.534 120.147 120.400 0.469 0.000 2.374 107 K HA 0.149 4.463 4.320 -0.010 0.000 0.196 107 K C 0.330 177.093 176.600 0.271 0.000 1.023 107 K CA 0.173 56.647 56.287 0.311 0.000 1.103 107 K CB 0.399 33.035 32.500 0.228 0.000 0.848 107 K HN -0.009 nan 8.250 nan 0.000 0.528 108 R N -0.317 120.331 120.500 0.247 0.000 2.912 108 R HA 0.299 4.633 4.340 -0.010 0.000 0.262 108 R C -0.325 175.979 176.300 0.007 0.000 1.057 108 R CA -0.662 55.456 56.100 0.030 0.000 0.981 108 R CB 1.512 31.816 30.300 0.007 0.000 1.201 108 R HN 0.031 nan 8.270 nan 0.000 0.484 109 T N -2.027 112.355 114.554 -0.287 0.000 2.902 109 T HA 0.192 4.536 4.350 -0.010 0.000 0.280 109 T C 0.191 174.808 174.700 -0.138 0.000 0.992 109 T CA -0.795 61.262 62.100 -0.071 0.000 1.015 109 T CB 0.988 69.786 68.868 -0.117 0.000 1.044 109 T HN 0.596 nan 8.240 nan 0.000 0.520 110 N N 2.163 120.764 118.700 -0.166 0.000 2.420 110 N HA 0.226 4.960 4.740 -0.010 0.000 0.262 110 N C -1.662 173.554 175.510 -0.490 0.000 1.144 110 N CA -2.009 50.776 53.050 -0.441 0.000 0.952 110 N CB 0.894 38.939 38.487 -0.737 0.000 1.081 110 N HN 0.352 nan 8.380 nan 0.000 0.480 111 P HA -0.171 nan 4.420 nan 0.000 0.218 111 P C 0.006 177.013 177.300 -0.489 0.000 1.146 111 P CA 1.352 64.145 63.100 -0.511 0.000 0.813 111 P CB 0.014 31.343 31.700 -0.620 0.000 0.778 112 Y N -2.942 117.169 120.300 -0.315 0.000 2.475 112 Y HA 0.062 4.606 4.550 -0.010 0.000 0.289 112 Y C 2.011 177.834 175.900 -0.128 0.000 1.121 112 Y CA 0.211 58.159 58.100 -0.253 0.000 1.257 112 Y CB -1.115 37.141 38.460 -0.341 0.000 1.026 112 Y HN -0.101 nan 8.280 nan 0.000 0.555 113 F N -0.433 119.278 119.950 -0.398 0.000 2.473 113 F HA 0.446 4.967 4.527 -0.010 0.000 0.294 113 F C 1.452 176.658 175.800 -0.991 0.000 1.103 113 F CA 0.528 57.991 58.000 -0.894 0.000 1.442 113 F CB -0.460 37.678 39.000 -1.438 0.000 1.097 113 F HN -0.006 nan 8.300 nan 0.000 0.547 114 G N -0.879 107.658 108.800 -0.437 0.000 2.369 114 G HA2 0.218 4.172 3.960 -0.010 0.000 0.307 114 G HA3 0.218 4.172 3.960 -0.010 0.000 0.307 114 G C -1.061 173.942 174.900 0.172 0.000 1.327 114 G CA -0.392 44.701 45.100 -0.012 0.000 0.963 114 G HN 0.174 nan 8.290 nan 0.000 0.590 115 S N -1.658 114.212 115.700 0.283 0.000 2.686 115 S HA 0.643 5.107 4.470 -0.010 0.000 0.270 115 S C 1.126 175.976 174.600 0.417 0.000 1.194 115 S CA -0.181 58.162 58.200 0.238 0.000 0.990 115 S CB 0.588 63.900 63.200 0.186 0.000 1.029 115 S HN 0.644 nan 8.310 nan 0.000 0.560 116 F N 1.030 121.136 119.950 0.260 0.000 2.293 116 F HA 0.060 4.581 4.527 -0.011 0.000 0.300 116 F C 2.817 178.752 175.800 0.226 0.000 1.086 116 F CA 1.462 59.592 58.000 0.217 0.000 1.375 116 F CB -0.917 38.117 39.000 0.056 0.000 1.045 116 F HN 0.675 nan 8.300 nan 0.000 0.516 117 T N -1.394 113.386 114.554 0.376 0.000 2.942 117 T HA -0.115 4.229 4.350 -0.010 0.000 0.265 117 T C 1.763 176.614 174.700 0.252 0.000 1.062 117 T CA 1.456 63.706 62.100 0.249 0.000 1.139 117 T CB -0.209 68.764 68.868 0.175 0.000 0.883 117 T HN 0.061 nan 8.240 nan 0.000 0.468 118 D N 0.132 120.734 120.400 0.336 0.000 2.123 118 D HA -0.016 4.618 4.640 -0.010 0.000 0.200 118 D C 1.638 178.161 176.300 0.371 0.000 0.976 118 D CA 0.764 54.985 54.000 0.369 0.000 0.831 118 D CB -0.414 40.682 40.800 0.494 0.000 0.974 118 D HN 0.424 nan 8.370 nan 0.000 0.469 119 F N 1.737 121.835 119.950 0.248 0.000 2.171 119 F HA -0.171 4.350 4.527 -0.009 0.000 0.300 119 F C 2.432 178.192 175.800 -0.067 0.000 1.090 119 F CA 1.443 59.351 58.000 -0.154 0.000 1.293 119 F CB -0.079 38.811 39.000 -0.184 0.000 1.013 119 F HN -0.086 nan 8.300 nan 0.000 0.486 120 Q N -0.040 119.836 119.800 0.126 0.000 2.079 120 Q HA -0.206 4.128 4.340 -0.010 0.000 0.200 120 Q C 2.010 177.971 176.000 -0.064 0.000 0.974 120 Q CA 1.817 57.627 55.803 0.011 0.000 0.840 120 Q CB -0.351 28.441 28.738 0.090 0.000 0.898 120 Q HN 0.581 nan 8.270 nan 0.000 0.430 121 N N 0.236 118.939 118.700 0.005 0.000 2.104 121 N HA -0.202 4.532 4.740 -0.010 0.000 0.190 121 N C 1.792 177.263 175.510 -0.065 0.000 1.024 121 N CA 0.983 54.035 53.050 0.003 0.000 0.853 121 N CB -0.104 38.422 38.487 0.065 0.000 1.008 121 N HN 0.125 nan 8.380 nan 0.000 0.424 122 L N 1.091 122.235 121.223 -0.131 0.000 2.046 122 L HA -0.082 4.252 4.340 -0.010 0.000 0.208 122 L C 1.833 178.503 176.870 -0.334 0.000 1.077 122 L CA 1.453 56.163 54.840 -0.217 0.000 0.747 122 L CB -0.385 41.487 42.059 -0.312 0.000 0.896 122 L HN 0.173 nan 8.230 nan 0.000 0.432 123 I N 0.298 120.582 120.570 -0.476 0.000 2.226 123 I HA -0.240 3.924 4.170 -0.010 0.000 0.245 123 I C 2.053 177.852 176.117 -0.530 0.000 1.100 123 I CA 1.194 62.153 61.300 -0.568 0.000 1.374 123 I CB -1.250 36.446 38.000 -0.507 0.000 1.057 123 I HN 0.430 nan 8.210 nan 0.000 0.413 124 N N 0.474 119.015 118.700 -0.265 0.000 2.188 124 N HA -0.105 4.629 4.740 -0.010 0.000 0.184 124 N C 1.809 177.292 175.510 -0.045 0.000 1.018 124 N CA 1.434 54.413 53.050 -0.118 0.000 0.858 124 N CB -0.417 38.045 38.487 -0.042 0.000 0.989 124 N HN 0.316 nan 8.380 nan 0.000 0.426 125 T N 0.987 115.515 114.554 -0.042 0.000 2.812 125 T HA 0.015 4.359 4.350 -0.010 0.000 0.264 125 T C 2.008 176.776 174.700 0.114 0.000 1.042 125 T CA 1.181 63.319 62.100 0.064 0.000 1.140 125 T CB -0.256 68.627 68.868 0.025 0.000 0.870 125 T HN 0.296 nan 8.240 nan 0.000 0.445 126 A N 1.377 124.179 122.820 -0.030 0.000 1.883 126 A HA -0.195 4.119 4.320 -0.010 0.000 0.217 126 A C 1.938 179.604 177.584 0.136 0.000 1.186 126 A CA 1.830 53.869 52.037 0.004 0.000 0.624 126 A CB -1.044 17.895 19.000 -0.103 0.000 0.822 126 A HN 0.704 nan 8.150 nan 0.000 0.444 127 H N -0.836 118.248 119.070 0.023 0.000 2.353 127 H HA -0.007 4.543 4.556 -0.010 0.000 0.300 127 H C 2.492 177.821 175.328 0.001 0.000 1.090 127 H CA 0.636 56.687 56.048 0.004 0.000 1.327 127 H CB -0.045 29.708 29.762 -0.016 0.000 1.383 127 H HN 0.563 nan 8.280 nan 0.000 0.508 128 A N 0.783 123.682 122.820 0.132 0.000 2.032 128 A HA -0.216 4.098 4.320 -0.010 0.000 0.221 128 A C 1.168 178.665 177.584 -0.145 0.000 1.165 128 A CA 1.739 53.767 52.037 -0.014 0.000 0.645 128 A CB -0.497 18.483 19.000 -0.034 0.000 0.807 128 A HN 0.495 nan 8.150 nan 0.000 0.453 129 H N -1.151 117.934 119.070 0.025 0.000 2.542 129 H HA 0.210 4.760 4.556 -0.010 0.000 0.283 129 H C 0.033 175.364 175.328 0.004 0.000 1.059 129 H CA 0.100 56.154 56.048 0.010 0.000 1.162 129 H CB 0.247 30.013 29.762 0.006 0.000 1.539 129 H HN 0.430 nan 8.280 nan 0.000 0.543 130 N N 0.454 119.204 118.700 0.084 0.000 2.780 130 N HA -0.169 4.565 4.740 -0.010 0.000 0.248 130 N C -0.962 174.574 175.510 0.044 0.000 1.102 130 N CA 0.659 53.728 53.050 0.031 0.000 0.697 130 N CB -1.540 36.942 38.487 -0.009 0.000 1.028 130 N HN 0.421 nan 8.380 nan 0.000 0.554 131 I N 0.576 121.210 120.570 0.108 0.000 2.406 131 I HA 0.227 4.391 4.170 -0.010 0.000 0.290 131 I C 0.462 176.686 176.117 0.179 0.000 0.999 131 I CA -0.653 60.707 61.300 0.100 0.000 1.124 131 I CB 1.591 39.637 38.000 0.077 0.000 1.289 131 I HN -0.183 nan 8.210 nan 0.000 0.441 132 K N 4.355 124.839 120.400 0.139 0.000 2.154 132 K HA 0.547 4.861 4.320 -0.010 0.000 0.264 132 K C -0.955 175.790 176.600 0.241 0.000 1.008 132 K CA -0.520 55.893 56.287 0.209 0.000 0.937 132 K CB 1.587 34.159 32.500 0.119 0.000 1.002 132 K HN 0.262 nan 8.250 nan 0.000 0.469 133 V N 4.307 124.374 119.914 0.254 0.000 2.350 133 V HA 0.338 4.452 4.120 -0.010 0.000 0.285 133 V C -0.387 175.840 176.094 0.222 0.000 1.014 133 V CA -0.712 61.687 62.300 0.164 0.000 0.831 133 V CB 0.835 32.646 31.823 -0.020 0.000 1.000 133 V HN 0.579 nan 8.190 nan 0.000 0.433 134 I N 6.284 127.003 120.570 0.248 0.000 2.392 134 I HA 0.555 4.719 4.170 -0.010 0.000 0.295 134 I C -0.094 176.144 176.117 0.202 0.000 0.985 134 I CA -0.459 60.971 61.300 0.216 0.000 1.221 134 I CB 1.669 39.817 38.000 0.246 0.000 1.366 134 I HN 0.621 nan 8.210 nan 0.000 0.467 135 I N 1.515 122.150 120.570 0.108 0.000 2.530 135 I HA 0.562 4.725 4.170 -0.010 0.000 0.297 135 I C -0.592 175.551 176.117 0.042 0.000 1.011 135 I CA -0.715 60.654 61.300 0.114 0.000 1.107 135 I CB 1.705 39.735 38.000 0.049 0.000 1.285 135 I HN 0.356 nan 8.210 nan 0.000 0.436 136 D N 4.044 124.533 120.400 0.149 0.000 2.302 136 D HA 0.367 5.001 4.640 -0.010 0.000 0.248 136 D C -1.623 174.795 176.300 0.197 0.000 1.094 136 D CA 0.371 54.472 54.000 0.167 0.000 0.897 136 D CB 1.426 42.387 40.800 0.268 0.000 1.200 136 D HN 0.491 nan 8.370 nan 0.000 0.429 137 F N 1.345 121.317 119.950 0.037 0.000 2.588 137 F HA 0.464 4.985 4.527 -0.010 0.000 0.318 137 F C -1.146 174.759 175.800 0.174 0.000 1.155 137 F CA -0.788 57.263 58.000 0.085 0.000 0.967 137 F CB 1.669 40.702 39.000 0.054 0.000 1.236 137 F HN 0.278 nan 8.300 nan 0.000 0.455 138 A N 7.258 129.968 122.820 -0.184 0.000 2.664 138 A HA 0.566 4.880 4.320 -0.010 0.000 0.338 138 A C -2.499 174.934 177.584 -0.253 0.000 1.280 138 A CA -1.240 50.739 52.037 -0.097 0.000 0.809 138 A CB 0.035 19.068 19.000 0.054 0.000 1.114 138 A HN 0.426 nan 8.150 nan 0.000 0.479 139 P HA 0.033 nan 4.420 nan 0.000 0.255 139 P C 0.580 177.675 177.300 -0.341 0.000 1.357 139 P CA 0.369 63.214 63.100 -0.426 0.000 0.839 139 P CB 0.052 31.573 31.700 -0.299 0.000 1.356 140 N N 0.656 119.189 118.700 -0.278 0.000 2.333 140 N HA -0.084 4.650 4.740 -0.010 0.000 0.178 140 N C 0.749 176.218 175.510 -0.067 0.000 1.018 140 N CA 0.539 53.497 53.050 -0.153 0.000 0.882 140 N CB 0.092 38.615 38.487 0.060 0.000 0.984 140 N HN 0.238 nan 8.380 nan 0.000 0.434 141 H N -4.610 114.489 119.070 0.048 0.000 2.905 141 H HA 0.278 4.828 4.556 -0.011 0.000 0.280 141 H C -0.203 175.250 175.328 0.208 0.000 1.445 141 H CA -0.096 56.007 56.048 0.092 0.000 1.165 141 H CB 0.655 30.438 29.762 0.034 0.000 1.857 141 H HN 0.042 nan 8.280 nan 0.000 0.567 142 T N -0.777 113.996 114.554 0.365 0.000 3.610 142 T HA 0.358 4.702 4.350 -0.010 0.000 0.209 142 T C 0.531 175.382 174.700 0.251 0.000 0.889 142 T CA 0.716 62.993 62.100 0.295 0.000 1.469 142 T CB -0.479 68.577 68.868 0.313 0.000 1.557 142 T HN 0.770 nan 8.240 nan 0.000 0.431 143 S N 0.985 116.707 115.700 0.037 0.000 2.685 143 S HA 0.691 5.155 4.470 -0.010 0.000 0.282 143 S C -3.290 171.072 174.600 -0.397 0.000 1.159 143 S CA -1.680 56.404 58.200 -0.195 0.000 0.833 143 S CB 1.132 64.221 63.200 -0.186 0.000 1.151 143 S HN 0.232 nan 8.310 nan 0.000 0.485 144 P HA 0.419 nan 4.420 nan 0.000 0.262 144 P C -1.041 176.055 177.300 -0.340 0.000 1.182 144 P CA 0.381 63.184 63.100 -0.495 0.000 0.761 144 P CB 0.225 31.523 31.700 -0.669 0.000 0.795 145 A N 2.293 124.995 122.820 -0.196 0.000 2.594 145 A HA 0.646 4.960 4.320 -0.010 0.000 0.295 145 A C -0.965 176.627 177.584 0.014 0.000 1.071 145 A CA -0.477 51.492 52.037 -0.114 0.000 0.685 145 A CB 1.503 20.293 19.000 -0.351 0.000 1.285 145 A HN 0.320 nan 8.150 nan 0.000 0.405 146 S N 0.174 115.972 115.700 0.163 0.000 2.733 146 S HA 0.329 4.793 4.470 -0.010 0.000 0.307 146 S C 0.626 175.338 174.600 0.186 0.000 1.127 146 S CA 0.158 58.433 58.200 0.124 0.000 1.097 146 S CB 0.920 64.141 63.200 0.035 0.000 1.003 146 S HN 0.869 nan 8.310 nan 0.000 0.477 147 E N 3.228 123.601 120.200 0.289 0.000 2.409 147 E HA -0.075 4.268 4.350 -0.010 0.000 0.198 147 E C 0.964 177.585 176.600 0.035 0.000 1.024 147 E CA 1.177 57.669 56.400 0.153 0.000 0.861 147 E CB -0.007 29.662 29.700 -0.052 0.000 0.788 147 E HN 0.595 nan 8.360 nan 0.000 0.521 148 T N -0.128 114.450 114.554 0.039 0.000 3.035 148 T HA -0.048 4.296 4.350 -0.010 0.000 0.259 148 T C -0.296 174.408 174.700 0.007 0.000 1.078 148 T CA 0.988 63.090 62.100 0.003 0.000 1.132 148 T CB 0.100 68.964 68.868 -0.007 0.000 0.900 148 T HN 0.179 nan 8.240 nan 0.000 0.480 149 D N 0.953 121.370 120.400 0.028 0.000 2.358 149 D HA 0.256 4.889 4.640 -0.010 0.000 0.253 149 D C -2.136 174.209 176.300 0.076 0.000 1.288 149 D CA -2.170 51.853 54.000 0.039 0.000 0.950 149 D CB 1.696 42.513 40.800 0.029 0.000 1.197 149 D HN -0.016 nan 8.370 nan 0.000 0.550 150 P HA -0.012 nan 4.420 nan 0.000 0.239 150 P C 0.968 178.300 177.300 0.055 0.000 1.184 150 P CA 0.420 63.551 63.100 0.052 0.000 0.760 150 P CB 0.419 32.135 31.700 0.027 0.000 0.884 151 T N -1.585 113.011 114.554 0.070 0.000 3.054 151 T HA -0.032 4.312 4.350 -0.010 0.000 0.259 151 T C 0.260 175.017 174.700 0.095 0.000 1.092 151 T CA 0.022 62.162 62.100 0.068 0.000 1.121 151 T CB -0.598 68.307 68.868 0.062 0.000 0.912 151 T HN 0.002 nan 8.240 nan 0.000 0.489 152 Y N 2.983 123.273 120.300 -0.016 0.000 2.496 152 Y HA 0.417 4.960 4.550 -0.011 0.000 0.334 152 Y C 0.698 176.569 175.900 -0.049 0.000 1.080 152 Y CA -0.472 57.609 58.100 -0.032 0.000 1.355 152 Y CB -0.561 37.871 38.460 -0.046 0.000 1.193 152 Y HN 0.430 nan 8.280 nan 0.000 0.523 153 A N 4.592 127.091 122.820 -0.534 0.000 5.938 153 A HA -0.305 4.009 4.320 -0.010 0.000 0.284 153 A C 0.758 178.223 177.584 -0.199 0.000 1.994 153 A CA 1.199 52.953 52.037 -0.473 0.000 0.717 153 A CB -1.271 17.275 19.000 -0.756 0.000 1.191 153 A HN 0.820 nan 8.150 nan 0.000 0.377 154 E N 1.451 121.559 120.200 -0.154 0.000 2.349 154 E HA 0.214 4.558 4.350 -0.010 0.000 0.201 154 E C 0.554 177.135 176.600 -0.032 0.000 1.087 154 E CA 0.348 56.727 56.400 -0.034 0.000 1.128 154 E CB -0.383 29.341 29.700 0.041 0.000 1.188 154 E HN 0.703 nan 8.360 nan 0.000 0.445 155 N N 0.692 119.349 118.700 -0.072 0.000 2.708 155 N HA -0.247 4.486 4.740 -0.010 0.000 0.251 155 N C 0.767 176.206 175.510 -0.118 0.000 1.123 155 N CA 0.274 53.293 53.050 -0.051 0.000 0.739 155 N CB -0.775 37.710 38.487 -0.003 0.000 1.113 155 N HN 0.572 nan 8.380 nan 0.000 0.561 156 G N 0.193 108.894 108.800 -0.165 0.000 2.233 156 G HA2 -0.368 3.586 3.960 -0.010 0.000 0.270 156 G HA3 -0.368 3.586 3.960 -0.010 0.000 0.270 156 G C 0.192 175.046 174.900 -0.076 0.000 1.011 156 G CA 0.823 45.795 45.100 -0.213 0.000 0.762 156 G HN 0.631 nan 8.290 nan 0.000 0.511 157 R N -1.095 119.413 120.500 0.014 0.000 2.640 157 R HA 0.354 4.688 4.340 -0.010 0.000 0.270 157 R C 0.042 176.423 176.300 0.134 0.000 1.024 157 R CA -0.089 56.050 56.100 0.065 0.000 1.085 157 R CB 0.529 30.829 30.300 0.001 0.000 0.963 157 R HN 0.284 nan 8.270 nan 0.000 0.426 158 L N 3.623 124.876 121.223 0.049 0.000 2.356 158 L HA 0.386 4.720 4.340 -0.010 0.000 0.277 158 L C -1.551 175.207 176.870 -0.187 0.000 0.996 158 L CA -0.563 54.306 54.840 0.050 0.000 0.822 158 L CB 1.194 43.269 42.059 0.025 0.000 1.256 158 L HN 0.391 nan 8.230 nan 0.000 0.413 159 Y N 2.027 122.351 120.300 0.039 0.000 2.487 159 Y HA 0.496 5.041 4.550 -0.008 0.000 0.337 159 Y C -0.141 175.806 175.900 0.078 0.000 1.076 159 Y CA -0.743 57.382 58.100 0.042 0.000 1.115 159 Y CB 1.416 39.924 38.460 0.080 0.000 1.235 159 Y HN 0.503 nan 8.280 nan 0.000 0.468 160 D N 1.847 122.387 120.400 0.233 0.000 2.477 160 D HA 0.117 4.751 4.640 -0.010 0.000 0.239 160 D C -0.431 176.036 176.300 0.279 0.000 1.102 160 D CA -0.259 53.928 54.000 0.311 0.000 0.901 160 D CB -0.331 40.571 40.800 0.170 0.000 1.026 160 D HN 0.745 nan 8.370 nan 0.000 0.515 161 N N 2.859 121.738 118.700 0.298 0.000 2.725 161 N HA -0.283 4.451 4.740 -0.010 0.000 0.251 161 N C 0.969 176.574 175.510 0.158 0.000 1.031 161 N CA 1.185 54.355 53.050 0.201 0.000 0.720 161 N CB -0.789 37.794 38.487 0.159 0.000 0.930 161 N HN 0.724 nan 8.380 nan 0.000 0.543 162 G N -1.492 107.413 108.800 0.175 0.000 2.397 162 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.211 162 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.211 162 G C 0.215 175.268 174.900 0.255 0.000 1.077 162 G CA 0.381 45.560 45.100 0.131 0.000 0.649 162 G HN 1.139 nan 8.290 nan 0.000 0.511 163 T N 1.694 116.386 114.554 0.230 0.000 2.737 163 T HA 0.571 4.914 4.350 -0.010 0.000 0.296 163 T C 0.541 175.351 174.700 0.182 0.000 0.922 163 T CA 0.090 62.313 62.100 0.204 0.000 1.079 163 T CB 1.034 69.972 68.868 0.115 0.000 0.892 163 T HN 1.292 nan 8.240 nan 0.000 0.514 164 L N 5.890 127.187 121.223 0.124 0.000 2.540 164 L HA 0.190 4.524 4.340 -0.010 0.000 0.276 164 L C 0.782 177.553 176.870 -0.166 0.000 1.212 164 L CA 0.244 54.912 54.840 -0.287 0.000 0.893 164 L CB 0.095 41.938 42.059 -0.360 0.000 1.138 164 L HN 0.801 nan 8.230 nan 0.000 0.491 165 L N 4.246 125.334 121.223 -0.225 0.000 2.189 165 L HA 0.447 4.781 4.340 -0.010 0.000 0.199 165 L C 1.073 177.992 176.870 0.080 0.000 1.074 165 L CA 0.793 55.563 54.840 -0.117 0.000 0.783 165 L CB -0.590 41.249 42.059 -0.367 0.000 0.955 165 L HN 0.876 nan 8.230 nan 0.000 0.460 166 G N -1.523 107.305 108.800 0.046 0.000 2.313 166 G HA2 0.417 4.371 3.960 -0.010 0.000 0.296 166 G HA3 0.417 4.371 3.960 -0.010 0.000 0.296 166 G C -1.361 173.671 174.900 0.220 0.000 1.356 166 G CA -0.128 45.063 45.100 0.151 0.000 0.833 166 G HN 0.264 nan 8.290 nan 0.000 0.552 167 G N -1.973 106.945 108.800 0.197 0.000 3.013 167 G HA2 0.503 4.457 3.960 -0.010 0.000 0.278 167 G HA3 0.503 4.457 3.960 -0.010 0.000 0.278 167 G C 0.289 175.236 174.900 0.078 0.000 1.353 167 G CA -0.258 44.914 45.100 0.120 0.000 1.043 167 G HN 0.640 nan 8.290 nan 0.000 0.523 168 Y N 0.343 120.428 120.300 -0.358 0.000 2.242 168 Y HA 0.057 4.602 4.550 -0.008 0.000 0.291 168 Y C 1.912 177.802 175.900 -0.016 0.000 1.137 168 Y CA 1.299 59.181 58.100 -0.365 0.000 1.181 168 Y CB -0.182 38.011 38.460 -0.445 0.000 0.989 168 Y HN 0.287 nan 8.280 nan 0.000 0.527 169 T N 1.992 116.542 114.554 -0.008 0.000 2.832 169 T HA 0.088 4.432 4.350 -0.010 0.000 0.296 169 T C -0.008 174.651 174.700 -0.068 0.000 0.968 169 T CA -0.041 62.023 62.100 -0.060 0.000 1.107 169 T CB 0.353 69.211 68.868 -0.017 0.000 0.916 169 T HN 0.367 nan 8.240 nan 0.000 0.517 170 N N 2.211 120.837 118.700 -0.124 0.000 2.727 170 N HA -0.169 4.565 4.740 -0.010 0.000 0.251 170 N C -0.883 174.561 175.510 -0.110 0.000 1.040 170 N CA 0.321 53.297 53.050 -0.123 0.000 0.712 170 N CB -0.886 37.554 38.487 -0.079 0.000 0.912 170 N HN 0.706 nan 8.380 nan 0.000 0.545 171 D N -0.499 119.815 120.400 -0.144 0.000 2.631 171 D HA 0.209 4.843 4.640 -0.010 0.000 0.227 171 D C 1.493 177.679 176.300 -0.191 0.000 1.146 171 D CA 0.373 54.327 54.000 -0.077 0.000 1.009 171 D CB -0.108 40.786 40.800 0.157 0.000 1.057 171 D HN 0.396 nan 8.370 nan 0.000 0.509 172 T N -0.508 113.930 114.554 -0.194 0.000 2.915 172 T HA -0.135 4.209 4.350 -0.010 0.000 0.269 172 T C 1.482 176.032 174.700 -0.250 0.000 1.071 172 T CA 0.627 62.607 62.100 -0.201 0.000 1.132 172 T CB -0.066 68.711 68.868 -0.152 0.000 0.878 172 T HN 0.203 nan 8.240 nan 0.000 0.479 173 N N 1.482 119.947 118.700 -0.392 0.000 2.446 173 N HA 0.096 4.830 4.740 -0.010 0.000 0.179 173 N C 1.364 176.568 175.510 -0.510 0.000 1.054 173 N CA 0.909 53.620 53.050 -0.566 0.000 0.905 173 N CB -0.093 37.734 38.487 -1.100 0.000 0.973 173 N HN 0.716 nan 8.380 nan 0.000 0.448 174 G N 1.047 109.619 108.800 -0.379 0.000 2.289 174 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.280 174 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.280 174 G C 0.188 175.014 174.900 -0.122 0.000 1.089 174 G CA -0.019 44.988 45.100 -0.155 0.000 0.939 174 G HN 0.289 nan 8.290 nan 0.000 0.499 175 Y N -1.079 119.145 120.300 -0.128 0.000 2.420 175 Y HA 0.381 4.926 4.550 -0.008 0.000 0.292 175 Y C 1.679 177.218 175.900 -0.601 0.000 1.119 175 Y CA -0.033 57.820 58.100 -0.410 0.000 1.229 175 Y CB -0.146 37.958 38.460 -0.593 0.000 1.026 175 Y HN 0.391 nan 8.280 nan 0.000 0.554 176 F N -1.714 118.261 119.950 0.041 0.000 2.518 176 F HA 0.421 4.940 4.527 -0.012 0.000 0.338 176 F C 0.105 175.779 175.800 -0.210 0.000 1.065 176 F CA -1.402 56.539 58.000 -0.098 0.000 1.012 176 F CB 0.622 39.647 39.000 0.042 0.000 1.297 176 F HN -0.244 nan 8.300 nan 0.000 0.489 177 H N -0.324 118.772 119.070 0.044 0.000 2.458 177 H HA 0.333 4.883 4.556 -0.011 0.000 0.330 177 H C -0.813 174.307 175.328 -0.346 0.000 1.111 177 H CA -0.609 55.391 56.048 -0.079 0.000 1.245 177 H CB 0.793 30.632 29.762 0.129 0.000 1.456 177 H HN 0.442 nan 8.280 nan 0.000 0.488 178 H N 4.827 123.760 119.070 -0.228 0.000 2.317 178 H HA 0.061 4.612 4.556 -0.008 0.000 0.231 178 H C -0.755 174.312 175.328 -0.436 0.000 1.442 178 H CA -0.084 55.800 56.048 -0.274 0.000 1.336 178 H CB 0.185 29.730 29.762 -0.363 0.000 1.533 178 H HN 0.750 nan 8.280 nan 0.000 0.522 179 Y N 0.166 120.518 120.300 0.086 0.000 2.715 179 Y HA 0.305 4.850 4.550 -0.009 0.000 0.255 179 Y C 1.503 177.398 175.900 -0.009 0.000 1.139 179 Y CA 0.085 58.186 58.100 0.003 0.000 1.151 179 Y CB 0.944 39.368 38.460 -0.060 0.000 1.201 179 Y HN 0.771 nan 8.280 nan 0.000 0.556 180 G N 0.392 109.265 108.800 0.121 0.000 2.553 180 G HA2 -0.038 3.916 3.960 -0.010 0.000 0.242 180 G HA3 -0.038 3.916 3.960 -0.010 0.000 0.242 180 G C 0.252 175.164 174.900 0.019 0.000 1.277 180 G CA -0.488 44.651 45.100 0.065 0.000 0.910 180 G HN 0.719 nan 8.290 nan 0.000 0.576 181 G N -1.331 107.447 108.800 -0.037 0.000 2.454 181 G HA2 0.700 4.654 3.960 -0.010 0.000 0.329 181 G HA3 0.700 4.654 3.960 -0.010 0.000 0.329 181 G C 0.019 174.806 174.900 -0.188 0.000 1.177 181 G CA 0.973 46.002 45.100 -0.119 0.000 0.951 181 G HN 1.268 nan 8.290 nan 0.000 0.485 182 T N -1.055 113.285 114.554 -0.356 0.000 2.913 182 T HA 0.297 4.641 4.350 -0.010 0.000 0.297 182 T C 0.611 175.010 174.700 -0.501 0.000 1.029 182 T CA 0.193 61.992 62.100 -0.502 0.000 1.104 182 T CB 0.729 69.094 68.868 -0.838 0.000 0.964 182 T HN 0.591 nan 8.240 nan 0.000 0.532 183 D N 2.133 122.352 120.400 -0.303 0.000 2.479 183 D HA 0.152 4.786 4.640 -0.010 0.000 0.218 183 D C 0.397 176.812 176.300 0.192 0.000 1.177 183 D CA -0.409 53.589 54.000 -0.004 0.000 0.830 183 D CB -0.606 40.210 40.800 0.026 0.000 1.014 183 D HN 0.555 nan 8.370 nan 0.000 0.503 184 F N 0.270 120.181 119.950 -0.065 0.000 3.048 184 F HA -0.334 4.188 4.527 -0.009 0.000 0.287 184 F C 1.933 177.726 175.800 -0.012 0.000 0.796 184 F CA 0.699 58.680 58.000 -0.033 0.000 1.111 184 F CB -2.639 36.347 39.000 -0.023 0.000 1.320 184 F HN 0.189 nan 8.300 nan 0.000 0.430 185 S N -1.290 114.462 115.700 0.087 0.000 2.399 185 S HA 0.012 4.476 4.470 -0.010 0.000 0.231 185 S C 0.957 175.587 174.600 0.050 0.000 1.022 185 S CA 0.915 59.150 58.200 0.059 0.000 0.983 185 S CB -0.076 63.130 63.200 0.010 0.000 0.803 185 S HN 0.820 nan 8.310 nan 0.000 0.480 186 S N -1.173 114.541 115.700 0.023 0.000 2.705 186 S HA 0.543 5.007 4.470 -0.010 0.000 0.280 186 S C 0.122 174.756 174.600 0.057 0.000 1.174 186 S CA -0.567 57.654 58.200 0.036 0.000 0.823 186 S CB 0.463 63.647 63.200 -0.027 0.000 1.162 186 S HN 0.067 nan 8.310 nan 0.000 0.487 187 Y N 1.163 121.426 120.300 -0.062 0.000 2.200 187 Y HA 0.040 4.584 4.550 -0.009 0.000 0.290 187 Y C 2.376 178.130 175.900 -0.244 0.000 1.137 187 Y CA 2.171 60.234 58.100 -0.062 0.000 1.163 187 Y CB -0.504 38.018 38.460 0.103 0.000 0.988 187 Y HN 0.977 nan 8.280 nan 0.000 0.518 188 E N -0.291 119.569 120.200 -0.568 0.000 2.072 188 E HA -0.241 4.103 4.350 -0.010 0.000 0.191 188 E C 1.825 178.149 176.600 -0.460 0.000 0.985 188 E CA 1.497 57.289 56.400 -1.013 0.000 0.801 188 E CB -0.405 28.525 29.700 -1.284 0.000 0.750 188 E HN 0.570 nan 8.360 nan 0.000 0.452 189 D N -0.577 119.640 120.400 -0.305 0.000 2.149 189 D HA -0.109 4.525 4.640 -0.010 0.000 0.198 189 D C 1.803 177.949 176.300 -0.256 0.000 0.990 189 D CA 1.590 55.453 54.000 -0.229 0.000 0.839 189 D CB -0.345 40.348 40.800 -0.178 0.000 0.948 189 D HN 0.295 nan 8.370 nan 0.000 0.460 190 G N -0.778 107.874 108.800 -0.246 0.000 2.848 190 G HA2 0.018 3.972 3.960 -0.010 0.000 0.208 190 G HA3 0.018 3.972 3.960 -0.010 0.000 0.208 190 G C 1.339 176.159 174.900 -0.133 0.000 1.152 190 G CA 0.086 45.062 45.100 -0.207 0.000 0.789 190 G HN 0.328 nan 8.290 nan 0.000 0.531 191 I N -1.622 118.762 120.570 -0.310 0.000 2.947 191 I HA 0.129 4.293 4.170 -0.010 0.000 0.263 191 I C 1.493 177.288 176.117 -0.538 0.000 1.130 191 I CA 0.332 61.354 61.300 -0.462 0.000 1.448 191 I CB 0.249 37.801 38.000 -0.747 0.000 1.222 191 I HN 0.064 nan 8.210 nan 0.000 0.453 192 Y N 1.315 121.476 120.300 -0.232 0.000 2.466 192 Y HA 0.254 4.798 4.550 -0.010 0.000 0.272 192 Y C 0.895 176.669 175.900 -0.211 0.000 1.169 192 Y CA -0.189 57.692 58.100 -0.365 0.000 1.285 192 Y CB 0.027 38.185 38.460 -0.503 0.000 1.078 192 Y HN -0.082 nan 8.280 nan 0.000 0.523 193 R N 0.428 120.888 120.500 -0.067 0.000 2.828 193 R HA 0.300 4.634 4.340 -0.010 0.000 0.264 193 R C -0.604 175.626 176.300 -0.117 0.000 1.022 193 R CA -1.144 54.929 56.100 -0.044 0.000 1.021 193 R CB 0.660 30.887 30.300 -0.121 0.000 1.163 193 R HN 0.002 nan 8.270 nan 0.000 0.494 194 N N 1.036 119.667 118.700 -0.116 0.000 2.508 194 N HA 0.081 4.814 4.740 -0.010 0.000 0.264 194 N C -0.320 174.970 175.510 -0.366 0.000 1.216 194 N CA -0.083 52.851 53.050 -0.193 0.000 0.943 194 N CB 0.562 38.943 38.487 -0.176 0.000 1.113 194 N HN 0.384 nan 8.380 nan 0.000 0.447 195 L N 3.899 124.866 121.223 -0.426 0.000 2.385 195 L HA 0.133 4.467 4.340 -0.010 0.000 0.285 195 L C -0.139 176.437 176.870 -0.489 0.000 1.125 195 L CA 0.075 54.498 54.840 -0.696 0.000 0.890 195 L CB -0.820 40.877 42.059 -0.604 0.000 1.251 195 L HN 0.495 nan 8.230 nan 0.000 0.445 196 F N 0.462 120.315 119.950 -0.162 0.000 2.183 196 F HA -0.405 4.116 4.527 -0.010 0.000 0.318 196 F C 1.403 177.114 175.800 -0.149 0.000 1.329 196 F CA 1.321 59.256 58.000 -0.109 0.000 0.912 196 F CB -1.062 37.885 39.000 -0.088 0.000 4.135 196 F HN 0.660 nan 8.300 nan 0.000 0.137 197 D N 1.519 121.968 120.400 0.080 0.000 2.368 197 D HA 0.248 4.882 4.640 -0.010 0.000 0.218 197 D C 0.007 176.189 176.300 -0.197 0.000 1.112 197 D CA 0.192 54.150 54.000 -0.071 0.000 0.834 197 D CB -0.627 40.154 40.800 -0.032 0.000 0.953 197 D HN 0.428 nan 8.370 nan 0.000 0.505 198 L N 1.234 122.329 121.223 -0.214 0.000 2.360 198 L HA 0.386 4.720 4.340 -0.010 0.000 0.276 198 L C 0.815 177.490 176.870 -0.325 0.000 1.121 198 L CA -0.883 53.781 54.840 -0.294 0.000 0.845 198 L CB 0.860 42.689 42.059 -0.383 0.000 1.143 198 L HN -0.021 nan 8.230 nan 0.000 0.452 199 A N 2.694 125.257 122.820 -0.429 0.000 2.537 199 A HA 0.001 4.315 4.320 -0.010 0.000 0.260 199 A C -0.045 177.494 177.584 -0.076 0.000 1.082 199 A CA -0.184 51.484 52.037 -0.615 0.000 0.765 199 A CB -0.305 18.165 19.000 -0.883 0.000 1.019 199 A HN 0.731 nan 8.150 nan 0.000 0.507 200 D N 2.358 122.749 120.400 -0.016 0.000 2.343 200 D HA 0.357 4.991 4.640 -0.010 0.000 0.255 200 D C 0.043 176.430 176.300 0.145 0.000 1.187 200 D CA 0.259 54.334 54.000 0.125 0.000 0.875 200 D CB 0.368 41.276 40.800 0.181 0.000 1.136 200 D HN 0.476 nan 8.370 nan 0.000 0.469 201 L N 3.356 124.579 121.223 0.000 0.000 2.397 201 L HA 0.179 4.513 4.340 -0.010 0.000 0.271 201 L C 0.513 177.062 176.870 -0.535 0.000 1.148 201 L CA -0.385 54.302 54.840 -0.255 0.000 0.825 201 L CB 0.579 42.463 42.059 -0.291 0.000 1.117 201 L HN 0.427 nan 8.230 nan 0.000 0.456 202 N N 2.619 120.954 118.700 -0.609 0.000 2.699 202 N HA 0.058 4.792 4.740 -0.010 0.000 0.232 202 N C 0.565 175.835 175.510 -0.401 0.000 1.027 202 N CA -0.583 52.064 53.050 -0.671 0.000 0.920 202 N CB 0.889 39.087 38.487 -0.482 0.000 1.148 202 N HN 0.481 nan 8.380 nan 0.000 0.509 203 Q N 1.504 121.005 119.800 -0.498 0.000 2.482 203 Q HA -0.096 4.238 4.340 -0.010 0.000 0.209 203 Q C 0.572 176.397 176.000 -0.291 0.000 0.961 203 Q CA 0.663 56.096 55.803 -0.618 0.000 0.945 203 Q CB 0.123 27.925 28.738 -1.561 0.000 1.012 203 Q HN 0.600 nan 8.270 nan 0.000 0.515 204 Q N 1.466 121.212 119.800 -0.091 0.000 2.424 204 Q HA 0.043 4.377 4.340 -0.010 0.000 0.204 204 Q C 0.161 176.203 176.000 0.069 0.000 0.933 204 Q CA 0.099 55.948 55.803 0.077 0.000 0.929 204 Q CB 0.130 28.965 28.738 0.162 0.000 1.037 204 Q HN 0.298 nan 8.270 nan 0.000 0.511 205 N N -0.098 118.612 118.700 0.016 0.000 2.475 205 N HA 0.011 4.745 4.740 -0.010 0.000 0.267 205 N C 0.196 175.740 175.510 0.057 0.000 1.169 205 N CA 0.383 53.458 53.050 0.041 0.000 0.947 205 N CB 1.272 39.784 38.487 0.042 0.000 1.061 205 N HN 0.066 nan 8.380 nan 0.000 0.466 206 S N 2.450 118.198 115.700 0.079 0.000 2.365 206 S HA -0.150 4.314 4.470 -0.010 0.000 0.225 206 S C 1.604 176.248 174.600 0.074 0.000 1.039 206 S CA 1.841 60.093 58.200 0.086 0.000 1.033 206 S CB -0.212 63.037 63.200 0.081 0.000 0.887 206 S HN 0.746 nan 8.310 nan 0.000 0.447 207 T N 2.306 116.899 114.554 0.065 0.000 2.788 207 T HA -0.015 4.329 4.350 -0.010 0.000 0.268 207 T C 1.662 176.332 174.700 -0.049 0.000 1.044 207 T CA 0.898 63.005 62.100 0.011 0.000 1.139 207 T CB -0.224 68.644 68.868 0.000 0.000 0.867 207 T HN 0.224 nan 8.240 nan 0.000 0.454 208 I N 1.409 121.932 120.570 -0.078 0.000 2.286 208 I HA -0.051 4.113 4.170 -0.010 0.000 0.245 208 I C 2.339 178.466 176.117 0.016 0.000 1.104 208 I CA 1.169 62.397 61.300 -0.120 0.000 1.397 208 I CB -1.312 36.550 38.000 -0.229 0.000 1.072 208 I HN 0.247 nan 8.210 nan 0.000 0.417 209 D N 0.929 121.377 120.400 0.080 0.000 2.104 209 D HA -0.158 4.476 4.640 -0.010 0.000 0.194 209 D C 2.226 178.655 176.300 0.215 0.000 0.994 209 D CA 1.708 55.859 54.000 0.252 0.000 0.830 209 D CB 0.280 41.257 40.800 0.294 0.000 0.959 209 D HN 0.128 nan 8.370 nan 0.000 0.452 210 S N -1.167 114.620 115.700 0.145 0.000 2.368 210 S HA -0.148 4.316 4.470 -0.010 0.000 0.224 210 S C 1.656 176.328 174.600 0.120 0.000 1.029 210 S CA 0.899 59.169 58.200 0.116 0.000 0.988 210 S CB -0.654 62.598 63.200 0.087 0.000 0.838 210 S HN 0.444 nan 8.310 nan 0.000 0.462 211 Y N 2.592 122.889 120.300 -0.006 0.000 2.070 211 Y HA -0.166 4.379 4.550 -0.008 0.000 0.280 211 Y C 1.929 177.847 175.900 0.031 0.000 1.148 211 Y CA 1.427 59.518 58.100 -0.015 0.000 1.125 211 Y CB -0.653 37.751 38.460 -0.094 0.000 0.975 211 Y HN 0.123 nan 8.280 nan 0.000 0.492 212 L N 0.103 121.329 121.223 0.004 0.000 2.042 212 L HA -0.272 4.062 4.340 -0.010 0.000 0.210 212 L C 2.460 179.423 176.870 0.154 0.000 1.076 212 L CA 1.968 56.785 54.840 -0.039 0.000 0.749 212 L CB -0.582 41.473 42.059 -0.008 0.000 0.893 212 L HN 0.201 nan 8.230 nan 0.000 0.432 213 K N -0.340 120.186 120.400 0.209 0.000 2.097 213 K HA -0.149 4.165 4.320 -0.010 0.000 0.205 213 K C 2.358 178.960 176.600 0.003 0.000 1.050 213 K CA 1.633 58.039 56.287 0.199 0.000 0.938 213 K CB -0.182 32.399 32.500 0.135 0.000 0.718 213 K HN 0.310 nan 8.250 nan 0.000 0.442 214 S N 0.536 116.210 115.700 -0.042 0.000 2.436 214 S HA 0.007 4.471 4.470 -0.010 0.000 0.228 214 S C 2.149 176.678 174.600 -0.118 0.000 1.014 214 S CA 0.700 58.836 58.200 -0.106 0.000 0.950 214 S CB 0.029 63.187 63.200 -0.070 0.000 0.784 214 S HN 0.258 nan 8.310 nan 0.000 0.504 215 A N 1.340 124.082 122.820 -0.131 0.000 1.929 215 A HA 0.160 4.474 4.320 -0.010 0.000 0.216 215 A C 2.101 179.766 177.584 0.136 0.000 1.176 215 A CA 1.219 53.237 52.037 -0.031 0.000 0.628 215 A CB -0.755 18.181 19.000 -0.106 0.000 0.816 215 A HN 0.567 nan 8.150 nan 0.000 0.444 216 I N -0.102 120.498 120.570 0.050 0.000 2.394 216 I HA -0.140 4.023 4.170 -0.010 0.000 0.251 216 I C 1.963 178.071 176.117 -0.015 0.000 1.136 216 I CA 1.441 62.700 61.300 -0.067 0.000 1.425 216 I CB -0.261 37.625 38.000 -0.191 0.000 1.079 216 I HN 0.219 nan 8.210 nan 0.000 0.425 217 K N -0.513 119.823 120.400 -0.107 0.000 2.211 217 K HA -0.060 4.253 4.320 -0.010 0.000 0.203 217 K C 2.049 178.614 176.600 -0.060 0.000 1.050 217 K CA 1.129 57.327 56.287 -0.148 0.000 0.945 217 K CB -0.131 32.057 32.500 -0.521 0.000 0.732 217 K HN 0.236 nan 8.250 nan 0.000 0.451 218 V N 0.252 120.086 119.914 -0.134 0.000 2.287 218 V HA -0.242 3.872 4.120 -0.010 0.000 0.248 218 V C 1.754 177.616 176.094 -0.387 0.000 1.053 218 V CA 1.859 63.972 62.300 -0.313 0.000 1.027 218 V CB -0.500 31.059 31.823 -0.440 0.000 0.646 218 V HN 0.418 nan 8.190 nan 0.000 0.447 219 W N -0.496 120.794 121.300 -0.017 0.000 2.409 219 W HA 0.023 4.677 4.660 -0.011 0.000 0.299 219 W C 2.285 178.836 176.519 0.054 0.000 1.203 219 W CA 0.453 57.806 57.345 0.013 0.000 1.298 219 W CB -0.663 28.785 29.460 -0.020 0.000 1.127 219 W HN 0.121 nan 8.180 nan 0.000 0.528 220 L N 0.157 121.516 121.223 0.228 0.000 2.079 220 L HA -0.238 4.096 4.340 -0.010 0.000 0.210 220 L C 1.805 178.761 176.870 0.144 0.000 1.081 220 L CA 1.226 56.179 54.840 0.189 0.000 0.752 220 L CB -0.710 41.485 42.059 0.227 0.000 0.896 220 L HN -0.073 nan 8.230 nan 0.000 0.433 221 D N -0.623 119.840 120.400 0.106 0.000 2.264 221 D HA -0.120 4.514 4.640 -0.010 0.000 0.208 221 D C 2.126 178.427 176.300 0.003 0.000 0.966 221 D CA 0.885 54.906 54.000 0.034 0.000 0.864 221 D CB 0.067 40.854 40.800 -0.021 0.000 0.933 221 D HN 0.227 nan 8.370 nan 0.000 0.499 222 M N -1.143 118.484 119.600 0.045 0.000 2.558 222 M HA 0.146 4.620 4.480 -0.010 0.000 0.255 222 M C 1.347 177.745 176.300 0.164 0.000 1.113 222 M CA 0.606 55.975 55.300 0.115 0.000 1.097 222 M CB -0.113 32.657 32.600 0.283 0.000 1.426 222 M HN 0.143 nan 8.290 nan 0.000 0.488 223 G N 1.901 110.798 108.800 0.162 0.000 2.148 223 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.203 223 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.203 223 G C 0.278 175.306 174.900 0.214 0.000 0.993 223 G CA 0.151 45.349 45.100 0.163 0.000 0.661 223 G HN 0.582 nan 8.290 nan 0.000 0.518 224 I N -1.759 118.957 120.570 0.244 0.000 2.948 224 I HA 0.354 4.518 4.170 -0.010 0.000 0.290 224 I C 0.544 176.796 176.117 0.225 0.000 1.226 224 I CA 0.477 61.923 61.300 0.243 0.000 1.413 224 I CB 0.556 38.735 38.000 0.298 0.000 1.352 224 I HN 0.019 nan 8.210 nan 0.000 0.597 225 D N 3.891 124.443 120.400 0.255 0.000 2.398 225 D HA 0.287 4.921 4.640 -0.010 0.000 0.210 225 D C 0.572 177.083 176.300 0.351 0.000 1.094 225 D CA 0.206 54.375 54.000 0.283 0.000 0.839 225 D CB 1.193 42.173 40.800 0.299 0.000 0.963 225 D HN 0.859 nan 8.370 nan 0.000 0.506 226 G N 0.674 109.623 108.800 0.248 0.000 2.579 226 G HA2 0.516 4.470 3.960 -0.010 0.000 0.292 226 G HA3 0.516 4.470 3.960 -0.010 0.000 0.292 226 G C -1.740 173.162 174.900 0.004 0.000 1.484 226 G CA -0.731 44.466 45.100 0.162 0.000 0.813 226 G HN 0.000 nan 8.290 nan 0.000 0.515 227 I N 0.463 120.939 120.570 -0.157 0.000 2.608 227 I HA 0.580 4.744 4.170 -0.010 0.000 0.295 227 I C -0.243 175.474 176.117 -0.667 0.000 1.049 227 I CA -1.054 60.078 61.300 -0.280 0.000 1.063 227 I CB 2.458 40.338 38.000 -0.199 0.000 1.248 227 I HN 0.210 nan 8.210 nan 0.000 0.424 228 R N 6.247 126.332 120.500 -0.692 0.000 2.275 228 R HA 0.505 4.839 4.340 -0.010 0.000 0.326 228 R C -1.405 174.685 176.300 -0.350 0.000 0.973 228 R CA -0.671 54.808 56.100 -1.034 0.000 0.854 228 R CB 0.905 30.451 30.300 -1.256 0.000 1.156 228 R HN 0.651 nan 8.270 nan 0.000 0.487 229 L N 3.372 124.460 121.223 -0.225 0.000 2.290 229 L HA 0.182 4.516 4.340 -0.010 0.000 0.284 229 L C 0.389 177.323 176.870 0.106 0.000 1.078 229 L CA -0.335 54.547 54.840 0.069 0.000 0.815 229 L CB 1.144 43.304 42.059 0.168 0.000 1.162 229 L HN 0.516 nan 8.230 nan 0.000 0.435 230 D N 2.859 123.360 120.400 0.169 0.000 2.264 230 D HA 0.410 5.044 4.640 -0.010 0.000 0.249 230 D C 0.505 176.899 176.300 0.158 0.000 1.070 230 D CA 0.247 54.354 54.000 0.179 0.000 0.912 230 D CB 1.280 42.206 40.800 0.211 0.000 1.193 230 D HN 0.714 nan 8.370 nan 0.000 0.427 231 A N 2.356 125.268 122.820 0.153 0.000 2.596 231 A HA -0.179 4.135 4.320 -0.010 0.000 0.300 231 A C 1.453 179.085 177.584 0.079 0.000 1.495 231 A CA 0.972 53.106 52.037 0.162 0.000 0.769 231 A CB -2.330 16.811 19.000 0.235 0.000 1.047 231 A HN 1.143 nan 8.150 nan 0.000 0.436 232 V N -1.936 118.004 119.914 0.043 0.000 3.241 232 V HA -0.059 4.055 4.120 -0.010 0.000 0.269 232 V C 1.663 177.608 176.094 -0.248 0.000 1.151 232 V CA 2.437 64.749 62.300 0.019 0.000 1.158 232 V CB -0.520 31.361 31.823 0.096 0.000 0.764 232 V HN 0.739 nan 8.190 nan 0.000 0.508 233 K N -0.738 119.340 120.400 -0.536 0.000 2.393 233 K HA 0.035 4.349 4.320 -0.010 0.000 0.193 233 K C 1.115 177.220 176.600 -0.825 0.000 1.026 233 K CA 0.296 55.911 56.287 -1.120 0.000 1.064 233 K CB 0.004 31.440 32.500 -1.773 0.000 0.833 233 K HN 0.682 nan 8.250 nan 0.000 0.521 234 H N -0.111 118.818 119.070 -0.234 0.000 2.486 234 H HA 0.300 4.850 4.556 -0.010 0.000 0.284 234 H C -0.392 174.836 175.328 -0.167 0.000 1.103 234 H CA 0.013 55.939 56.048 -0.203 0.000 1.089 234 H CB 0.227 29.885 29.762 -0.174 0.000 1.603 234 H HN 0.132 nan 8.280 nan 0.000 0.557 235 M N 0.756 120.333 119.600 -0.038 0.000 2.531 235 M HA 0.343 4.817 4.480 -0.010 0.000 0.286 235 M C -2.681 173.683 176.300 0.106 0.000 1.232 235 M CA -1.877 53.425 55.300 0.004 0.000 0.877 235 M CB 3.240 35.915 32.600 0.124 0.000 1.726 235 M HN -0.167 nan 8.290 nan 0.000 0.463 236 P HA 0.052 nan 4.420 nan 0.000 0.271 236 P C -0.035 177.546 177.300 0.468 0.000 1.216 236 P CA -0.108 63.134 63.100 0.235 0.000 0.776 236 P CB 0.309 32.137 31.700 0.212 0.000 0.881 237 F N 3.431 123.635 119.950 0.422 0.000 2.171 237 F HA -0.066 4.455 4.527 -0.010 0.000 0.300 237 F C 2.084 178.079 175.800 0.325 0.000 1.090 237 F CA 2.274 60.584 58.000 0.518 0.000 1.293 237 F CB -0.832 38.545 39.000 0.628 0.000 1.013 237 F HN 0.362 nan 8.300 nan 0.000 0.486 238 G N -0.356 108.696 108.800 0.421 0.000 2.421 238 G HA2 -0.358 3.596 3.960 -0.010 0.000 0.216 238 G HA3 -0.358 3.596 3.960 -0.010 0.000 0.216 238 G C 1.454 176.448 174.900 0.157 0.000 1.171 238 G CA 0.756 46.018 45.100 0.271 0.000 0.775 238 G HN 0.635 nan 8.290 nan 0.000 0.543 239 W N 1.514 122.871 121.300 0.095 0.000 2.381 239 W HA -0.047 4.607 4.660 -0.009 0.000 0.301 239 W C 2.822 179.387 176.519 0.077 0.000 1.205 239 W CA 1.657 59.052 57.345 0.084 0.000 1.285 239 W CB -0.047 29.460 29.460 0.078 0.000 1.133 239 W HN 0.299 nan 8.180 nan 0.000 0.521 240 Q N 0.301 120.128 119.800 0.045 0.000 2.119 240 Q HA -0.236 4.098 4.340 -0.010 0.000 0.201 240 Q C 2.132 177.943 176.000 -0.315 0.000 0.972 240 Q CA 1.709 57.432 55.803 -0.134 0.000 0.847 240 Q CB -0.520 28.361 28.738 0.239 0.000 0.903 240 Q HN 0.378 nan 8.270 nan 0.000 0.433 241 K N 1.438 121.573 120.400 -0.441 0.000 2.097 241 K HA -0.203 4.111 4.320 -0.010 0.000 0.205 241 K C 1.784 178.206 176.600 -0.298 0.000 1.050 241 K CA 1.590 57.597 56.287 -0.467 0.000 0.938 241 K CB -0.045 32.107 32.500 -0.580 0.000 0.718 241 K HN 0.154 nan 8.250 nan 0.000 0.442 242 N N -0.267 118.271 118.700 -0.270 0.000 2.244 242 N HA -0.195 4.539 4.740 -0.010 0.000 0.183 242 N C 1.648 176.988 175.510 -0.282 0.000 1.016 242 N CA 1.026 53.945 53.050 -0.218 0.000 0.866 242 N CB -0.282 38.117 38.487 -0.147 0.000 0.980 242 N HN 0.209 nan 8.380 nan 0.000 0.430 243 F N 0.557 120.095 119.950 -0.686 0.000 2.206 243 F HA 0.125 4.646 4.527 -0.010 0.000 0.298 243 F C 2.033 177.595 175.800 -0.396 0.000 1.090 243 F CA 0.962 58.545 58.000 -0.695 0.000 1.323 243 F CB -0.220 38.037 39.000 -1.239 0.000 1.028 243 F HN 0.027 nan 8.300 nan 0.000 0.492 244 M N 0.287 119.641 119.600 -0.409 0.000 2.117 244 M HA -0.195 4.279 4.480 -0.010 0.000 0.262 244 M C 1.972 178.081 176.300 -0.318 0.000 1.065 244 M CA 1.816 56.879 55.300 -0.395 0.000 1.114 244 M CB -1.445 30.988 32.600 -0.279 0.000 1.361 244 M HN 0.214 nan 8.290 nan 0.000 0.408 245 D N -0.295 119.958 120.400 -0.244 0.000 2.144 245 D HA -0.140 4.494 4.640 -0.010 0.000 0.199 245 D C 2.076 178.278 176.300 -0.163 0.000 0.984 245 D CA 1.679 55.579 54.000 -0.167 0.000 0.834 245 D CB 0.071 40.799 40.800 -0.120 0.000 0.955 245 D HN 0.281 nan 8.370 nan 0.000 0.465 246 S N -1.015 114.557 115.700 -0.212 0.000 2.382 246 S HA -0.108 4.356 4.470 -0.010 0.000 0.228 246 S C 2.070 176.552 174.600 -0.197 0.000 1.027 246 S CA 0.919 59.009 58.200 -0.184 0.000 0.991 246 S CB -0.395 62.696 63.200 -0.182 0.000 0.823 246 S HN 0.376 nan 8.310 nan 0.000 0.469 247 I N 0.884 121.267 120.570 -0.312 0.000 2.235 247 I HA -0.082 4.082 4.170 -0.010 0.000 0.241 247 I C 2.215 178.272 176.117 -0.100 0.000 1.085 247 I CA 0.941 62.094 61.300 -0.245 0.000 1.378 247 I CB -0.281 37.481 38.000 -0.398 0.000 1.076 247 I HN 0.291 nan 8.210 nan 0.000 0.415 248 L N -0.005 121.141 121.223 -0.128 0.000 2.131 248 L HA -0.183 4.151 4.340 -0.010 0.000 0.210 248 L C 2.403 179.248 176.870 -0.041 0.000 1.092 248 L CA 1.180 55.973 54.840 -0.078 0.000 0.759 248 L CB -0.580 41.424 42.059 -0.091 0.000 0.903 248 L HN 0.198 nan 8.230 nan 0.000 0.435 249 S N -1.803 113.880 115.700 -0.028 0.000 2.496 249 S HA -0.092 4.372 4.470 -0.010 0.000 0.224 249 S C 1.552 176.181 174.600 0.049 0.000 0.996 249 S CA 0.308 58.506 58.200 -0.003 0.000 0.927 249 S CB -0.147 63.049 63.200 -0.007 0.000 0.774 249 S HN 0.369 nan 8.310 nan 0.000 0.524 250 Y N 1.883 122.134 120.300 -0.083 0.000 2.190 250 Y HA 0.347 4.892 4.550 -0.009 0.000 0.290 250 Y C 0.971 176.836 175.900 -0.059 0.000 1.115 250 Y CA 0.522 58.579 58.100 -0.071 0.000 1.107 250 Y CB 0.319 38.728 38.460 -0.085 0.000 1.033 250 Y HN -0.038 nan 8.280 nan 0.000 0.502 251 R N 0.972 121.416 120.500 -0.093 0.000 2.912 251 R HA 0.234 4.568 4.340 -0.010 0.000 0.278 251 R C -3.084 173.189 176.300 -0.045 0.000 1.533 251 R CA -1.879 54.131 56.100 -0.149 0.000 1.061 251 R CB 1.260 31.419 30.300 -0.235 0.000 1.313 251 R HN 0.023 nan 8.270 nan 0.000 0.443 252 P HA 0.055 nan 4.420 nan 0.000 0.267 252 P C -0.485 176.830 177.300 0.024 0.000 1.209 252 P CA -0.014 63.077 63.100 -0.015 0.000 0.763 252 P CB 1.158 32.849 31.700 -0.014 0.000 0.816 253 V N 1.144 121.084 119.914 0.044 0.000 2.925 253 V HA 0.475 4.589 4.120 -0.010 0.000 0.311 253 V C -0.314 175.878 176.094 0.163 0.000 1.104 253 V CA -1.455 60.920 62.300 0.125 0.000 0.954 253 V CB 1.679 33.569 31.823 0.111 0.000 1.022 253 V HN 0.323 nan 8.190 nan 0.000 0.427 254 F N 2.680 122.717 119.950 0.145 0.000 2.612 254 F HA 0.485 5.006 4.527 -0.010 0.000 0.389 254 F C 0.461 176.287 175.800 0.043 0.000 1.055 254 F CA 1.131 59.198 58.000 0.111 0.000 1.232 254 F CB 0.217 39.312 39.000 0.159 0.000 1.044 254 F HN 0.784 nan 8.300 nan 0.000 0.560 255 T N 8.200 122.409 114.554 -0.575 0.000 2.848 255 T HA 0.593 4.937 4.350 -0.010 0.000 0.285 255 T C -1.281 173.115 174.700 -0.508 0.000 0.995 255 T CA -0.293 61.524 62.100 -0.473 0.000 0.970 255 T CB 0.934 69.640 68.868 -0.271 0.000 0.976 255 T HN 0.406 nan 8.240 nan 0.000 0.441 256 F N -0.220 119.398 119.950 -0.553 0.000 2.561 256 F HA 0.867 5.388 4.527 -0.010 0.000 0.313 256 F C 0.020 175.743 175.800 -0.127 0.000 1.126 256 F CA -1.398 56.393 58.000 -0.349 0.000 0.918 256 F CB 0.836 39.601 39.000 -0.392 0.000 1.199 256 F HN 0.691 nan 8.300 nan 0.000 0.444 257 G N 0.794 109.666 108.800 0.121 0.000 2.521 257 G HA2 0.490 4.444 3.960 -0.010 0.000 0.323 257 G HA3 0.490 4.444 3.960 -0.010 0.000 0.323 257 G C -1.658 173.388 174.900 0.243 0.000 1.211 257 G CA -0.787 44.403 45.100 0.150 0.000 0.979 257 G HN 0.866 nan 8.290 nan 0.000 0.490 258 E N 0.172 120.517 120.200 0.242 0.000 2.114 258 E HA 0.168 4.512 4.350 -0.010 0.000 0.266 258 E C -1.464 175.318 176.600 0.303 0.000 0.896 258 E CA -0.795 55.813 56.400 0.347 0.000 0.750 258 E CB 1.135 31.031 29.700 0.326 0.000 1.121 258 E HN 0.474 nan 8.360 nan 0.000 0.413 259 W N 8.330 129.718 121.300 0.146 0.000 2.485 259 W HA 0.238 4.893 4.660 -0.010 0.000 0.297 259 W C -1.575 174.839 176.519 -0.176 0.000 0.999 259 W CA -1.478 55.862 57.345 -0.008 0.000 1.512 259 W CB 0.064 29.505 29.460 -0.031 0.000 1.322 259 W HN 0.471 nan 8.180 nan 0.000 0.419 260 F N 5.837 125.584 119.950 -0.337 0.000 2.602 260 F HA 0.201 4.722 4.527 -0.010 0.000 0.385 260 F C -0.566 175.065 175.800 -0.281 0.000 1.063 260 F CA 0.898 58.407 58.000 -0.818 0.000 1.233 260 F CB 0.565 39.251 39.000 -0.523 0.000 1.067 260 F HN 0.147 nan 8.300 nan 0.000 0.564 261 L N 6.485 127.062 121.223 -1.078 0.000 2.362 261 L HA 0.512 4.846 4.340 -0.010 0.000 0.275 261 L C 0.593 176.946 176.870 -0.863 0.000 0.998 261 L CA -0.807 53.750 54.840 -0.473 0.000 0.820 261 L CB 1.624 43.664 42.059 -0.031 0.000 1.270 261 L HN 0.795 nan 8.230 nan 0.000 0.415 262 G N 1.064 109.614 108.800 -0.417 0.000 2.525 262 G HA2 0.330 4.284 3.960 -0.010 0.000 0.287 262 G HA3 0.330 4.284 3.960 -0.010 0.000 0.287 262 G C -0.283 174.593 174.900 -0.039 0.000 1.350 262 G CA -0.335 44.664 45.100 -0.168 0.000 1.039 262 G HN 0.492 nan 8.290 nan 0.000 0.513 263 T N 1.410 115.989 114.554 0.041 0.000 2.902 263 T HA 0.097 4.441 4.350 -0.010 0.000 0.301 263 T C 0.798 175.513 174.700 0.025 0.000 1.012 263 T CA 0.446 62.568 62.100 0.036 0.000 1.151 263 T CB 0.400 69.294 68.868 0.044 0.000 0.946 263 T HN 0.606 nan 8.240 nan 0.000 0.542 264 N N 0.539 119.248 118.700 0.016 0.000 2.815 264 N HA -0.168 4.566 4.740 -0.010 0.000 0.247 264 N C 0.005 175.525 175.510 0.018 0.000 1.030 264 N CA 1.031 54.088 53.050 0.012 0.000 0.881 264 N CB -0.634 37.857 38.487 0.008 0.000 1.134 264 N HN 0.819 nan 8.380 nan 0.000 0.582 265 E N 0.399 120.613 120.200 0.022 0.000 2.259 265 E HA 0.397 4.741 4.350 -0.010 0.000 0.281 265 E C -0.193 176.427 176.600 0.034 0.000 1.027 265 E CA -0.130 56.288 56.400 0.029 0.000 0.838 265 E CB 0.659 30.378 29.700 0.031 0.000 1.066 265 E HN 0.196 nan 8.360 nan 0.000 0.401 266 I N 3.565 124.152 120.570 0.029 0.000 2.499 266 I HA 0.196 4.360 4.170 -0.010 0.000 0.288 266 I C -0.920 175.202 176.117 0.010 0.000 1.048 266 I CA -0.761 60.547 61.300 0.014 0.000 1.062 266 I CB 1.997 39.993 38.000 -0.007 0.000 1.238 266 I HN 0.402 nan 8.210 nan 0.000 0.426 267 D N 5.164 125.558 120.400 -0.010 0.000 2.549 267 D HA 0.155 4.788 4.640 -0.010 0.000 0.251 267 D C 0.401 176.647 176.300 -0.091 0.000 1.153 267 D CA -0.366 53.624 54.000 -0.016 0.000 0.861 267 D CB 2.592 43.433 40.800 0.069 0.000 1.207 267 D HN 0.264 nan 8.370 nan 0.000 0.543 268 V N 4.695 124.569 119.914 -0.067 0.000 2.828 268 V HA -0.171 3.943 4.120 -0.010 0.000 0.260 268 V C 1.380 177.424 176.094 -0.083 0.000 1.101 268 V CA 1.640 63.896 62.300 -0.073 0.000 1.123 268 V CB -0.357 31.436 31.823 -0.051 0.000 0.704 268 V HN 0.490 nan 8.190 nan 0.000 0.493 269 N N 0.599 119.219 118.700 -0.134 0.000 2.250 269 N HA -0.119 4.615 4.740 -0.010 0.000 0.181 269 N C 1.694 176.964 175.510 -0.399 0.000 1.017 269 N CA 1.663 54.617 53.050 -0.159 0.000 0.866 269 N CB -0.554 37.811 38.487 -0.204 0.000 0.985 269 N HN 0.715 nan 8.380 nan 0.000 0.429 270 N N 0.215 118.443 118.700 -0.787 0.000 2.069 270 N HA -0.118 4.616 4.740 -0.010 0.000 0.191 270 N C 1.376 176.687 175.510 -0.332 0.000 1.031 270 N CA 1.924 54.239 53.050 -1.224 0.000 0.852 270 N CB 0.033 37.926 38.487 -0.990 0.000 1.018 270 N HN 0.056 nan 8.380 nan 0.000 0.423 271 T N -0.902 113.577 114.554 -0.125 0.000 2.708 271 T HA -0.176 4.168 4.350 -0.010 0.000 0.266 271 T C 1.506 176.273 174.700 0.112 0.000 1.037 271 T CA 1.349 63.466 62.100 0.030 0.000 1.146 271 T CB -0.675 68.117 68.868 -0.127 0.000 0.865 271 T HN 0.392 nan 8.240 nan 0.000 0.435 272 Y N 0.958 121.239 120.300 -0.031 0.000 2.181 272 Y HA -0.146 4.397 4.550 -0.010 0.000 0.288 272 Y C 2.039 178.005 175.900 0.109 0.000 1.146 272 Y CA 1.063 59.160 58.100 -0.004 0.000 1.164 272 Y CB -0.508 37.905 38.460 -0.078 0.000 0.982 272 Y HN 0.199 nan 8.280 nan 0.000 0.515 273 F N 0.544 120.544 119.950 0.084 0.000 2.075 273 F HA -0.177 4.343 4.527 -0.011 0.000 0.297 273 F C 2.431 178.353 175.800 0.203 0.000 1.113 273 F CA 1.859 60.017 58.000 0.263 0.000 1.218 273 F CB -0.898 38.272 39.000 0.283 0.000 0.984 273 F HN 0.093 nan 8.300 nan 0.000 0.472 274 A N 0.220 123.278 122.820 0.396 0.000 1.940 274 A HA -0.230 4.083 4.320 -0.010 0.000 0.219 274 A C 1.893 179.622 177.584 0.243 0.000 1.176 274 A CA 2.060 54.291 52.037 0.322 0.000 0.631 274 A CB -0.822 18.372 19.000 0.322 0.000 0.814 274 A HN 0.529 nan 8.150 nan 0.000 0.446 275 N N -0.417 118.379 118.700 0.160 0.000 2.446 275 N HA -0.021 4.713 4.740 -0.010 0.000 0.179 275 N C 1.044 176.586 175.510 0.052 0.000 1.054 275 N CA 1.146 54.267 53.050 0.117 0.000 0.905 275 N CB 0.092 38.577 38.487 -0.003 0.000 0.973 275 N HN 0.653 nan 8.380 nan 0.000 0.448 276 E N -0.784 119.363 120.200 -0.090 0.000 2.508 276 E HA 0.093 4.437 4.350 -0.010 0.000 0.217 276 E C 1.381 178.006 176.600 0.043 0.000 0.896 276 E CA 0.188 56.559 56.400 -0.047 0.000 1.118 276 E CB -0.018 29.492 29.700 -0.316 0.000 1.133 276 E HN 0.224 nan 8.360 nan 0.000 0.526 277 S N 0.865 116.502 115.700 -0.105 0.000 2.419 277 S HA -0.015 4.449 4.470 -0.010 0.000 0.233 277 S C 1.806 176.191 174.600 -0.358 0.000 1.016 277 S CA 1.367 59.240 58.200 -0.544 0.000 0.974 277 S CB -0.251 62.269 63.200 -1.134 0.000 0.786 277 S HN 0.387 nan 8.310 nan 0.000 0.492 278 G N 1.022 109.707 108.800 -0.193 0.000 2.176 278 G HA2 -0.236 3.718 3.960 -0.010 0.000 0.232 278 G HA3 -0.236 3.718 3.960 -0.010 0.000 0.232 278 G C -0.106 174.703 174.900 -0.150 0.000 0.986 278 G CA 0.292 45.298 45.100 -0.157 0.000 0.643 278 G HN 1.015 nan 8.290 nan 0.000 0.522 279 M N -0.822 118.701 119.600 -0.128 0.000 2.727 279 M HA 0.879 5.353 4.480 -0.010 0.000 0.300 279 M C -0.230 176.081 176.300 0.018 0.000 1.246 279 M CA -0.747 54.508 55.300 -0.076 0.000 0.835 279 M CB 2.011 34.596 32.600 -0.026 0.000 1.755 279 M HN 0.139 nan 8.290 nan 0.000 0.473 280 S N 0.457 116.159 115.700 0.005 0.000 2.745 280 S HA 0.841 5.305 4.470 -0.010 0.000 0.292 280 S C -0.816 173.902 174.600 0.197 0.000 1.133 280 S CA -0.894 57.361 58.200 0.092 0.000 0.998 280 S CB 1.022 64.244 63.200 0.035 0.000 1.087 280 S HN 0.626 nan 8.310 nan 0.000 0.551 281 L N 1.719 123.057 121.223 0.191 0.000 2.333 281 L HA 0.561 4.894 4.340 -0.010 0.000 0.263 281 L C -1.059 175.951 176.870 0.234 0.000 1.014 281 L CA -0.960 54.035 54.840 0.258 0.000 0.820 281 L CB 1.546 43.750 42.059 0.242 0.000 1.352 281 L HN 0.495 nan 8.230 nan 0.000 0.421 282 L N 1.365 122.802 121.223 0.355 0.000 2.319 282 L HA 0.162 4.496 4.340 -0.010 0.000 0.280 282 L C 0.139 177.272 176.870 0.437 0.000 1.099 282 L CA -0.161 54.892 54.840 0.356 0.000 0.828 282 L CB 0.470 42.719 42.059 0.316 0.000 1.150 282 L HN 0.442 nan 8.230 nan 0.000 0.442 283 D N 2.902 123.498 120.400 0.327 0.000 2.367 283 D HA -0.005 4.629 4.640 -0.010 0.000 0.255 283 D C 0.616 177.017 176.300 0.169 0.000 1.300 283 D CA 0.401 54.535 54.000 0.223 0.000 0.959 283 D CB 0.421 41.276 40.800 0.090 0.000 1.064 283 D HN 0.302 nan 8.370 nan 0.000 0.509 284 F N 1.764 121.868 119.950 0.255 0.000 2.569 284 F HA 0.102 4.623 4.527 -0.010 0.000 0.295 284 F C 2.385 178.219 175.800 0.056 0.000 1.115 284 F CA 0.211 58.301 58.000 0.149 0.000 1.450 284 F CB 0.277 39.346 39.000 0.114 0.000 1.107 284 F HN 0.218 nan 8.300 nan 0.000 0.563 285 R N -0.937 119.726 120.500 0.272 0.000 2.073 285 R HA -0.135 4.199 4.340 -0.010 0.000 0.229 285 R C 2.061 178.453 176.300 0.153 0.000 1.120 285 R CA 1.475 57.691 56.100 0.194 0.000 0.967 285 R CB -0.561 29.880 30.300 0.235 0.000 0.862 285 R HN 0.234 nan 8.270 nan 0.000 0.436 286 F N 0.851 120.819 119.950 0.029 0.000 2.014 286 F HA -0.258 4.263 4.527 -0.010 0.000 0.295 286 F C 2.662 178.411 175.800 -0.085 0.000 1.145 286 F CA 2.024 60.025 58.000 0.002 0.000 1.178 286 F CB -0.874 38.112 39.000 -0.024 0.000 0.972 286 F HN -0.072 nan 8.300 nan 0.000 0.476 287 S N -0.115 115.596 115.700 0.018 0.000 2.378 287 S HA -0.318 4.145 4.470 -0.010 0.000 0.229 287 S C 2.080 176.630 174.600 -0.083 0.000 1.052 287 S CA 1.991 60.029 58.200 -0.271 0.000 1.084 287 S CB -0.606 61.886 63.200 -1.180 0.000 0.950 287 S HN 0.575 nan 8.310 nan 0.000 0.440 288 Q N 0.426 120.206 119.800 -0.034 0.000 2.050 288 Q HA -0.106 4.228 4.340 -0.010 0.000 0.202 288 Q C 2.311 178.311 176.000 0.001 0.000 0.980 288 Q CA 1.493 57.312 55.803 0.028 0.000 0.840 288 Q CB -0.557 28.213 28.738 0.054 0.000 0.898 288 Q HN 0.439 nan 8.270 nan 0.000 0.424 289 K N 0.990 121.366 120.400 -0.039 0.000 2.026 289 K HA -0.084 4.230 4.320 -0.010 0.000 0.208 289 K C 2.045 178.585 176.600 -0.099 0.000 1.048 289 K CA 0.909 57.144 56.287 -0.086 0.000 0.929 289 K CB -0.718 31.706 32.500 -0.126 0.000 0.713 289 K HN -0.003 nan 8.250 nan 0.000 0.439 290 V N 1.395 121.249 119.914 -0.101 0.000 2.324 290 V HA -0.311 3.803 4.120 -0.010 0.000 0.250 290 V C 2.286 178.535 176.094 0.258 0.000 1.060 290 V CA 2.361 64.688 62.300 0.045 0.000 1.042 290 V CB -0.391 31.476 31.823 0.074 0.000 0.650 290 V HN 0.375 nan 8.190 nan 0.000 0.450 291 R N -0.871 119.752 120.500 0.205 0.000 2.115 291 R HA -0.125 4.209 4.340 -0.010 0.000 0.226 291 R C 2.299 178.603 176.300 0.007 0.000 1.100 291 R CA 1.123 57.306 56.100 0.139 0.000 0.980 291 R CB -0.321 30.008 30.300 0.049 0.000 0.875 291 R HN 0.573 nan 8.270 nan 0.000 0.445 292 Q N 0.389 120.180 119.800 -0.016 0.000 2.084 292 Q HA -0.113 4.221 4.340 -0.010 0.000 0.202 292 Q C 2.152 178.093 176.000 -0.098 0.000 0.978 292 Q CA 1.528 57.296 55.803 -0.058 0.000 0.844 292 Q CB 0.146 28.844 28.738 -0.066 0.000 0.898 292 Q HN 0.195 nan 8.270 nan 0.000 0.426 293 V N -0.633 119.186 119.914 -0.157 0.000 2.446 293 V HA -0.143 3.971 4.120 -0.010 0.000 0.244 293 V C 1.447 177.314 176.094 -0.377 0.000 1.039 293 V CA 1.481 63.575 62.300 -0.342 0.000 1.045 293 V CB -0.269 31.198 31.823 -0.594 0.000 0.681 293 V HN 0.245 nan 8.190 nan 0.000 0.459 294 F N -0.696 119.271 119.950 0.028 0.000 2.656 294 F HA 0.259 4.780 4.527 -0.010 0.000 0.291 294 F C 2.342 178.225 175.800 0.139 0.000 1.122 294 F CA 0.620 58.699 58.000 0.132 0.000 1.427 294 F CB 0.031 39.184 39.000 0.254 0.000 1.125 294 F HN -0.091 nan 8.300 nan 0.000 0.583 295 R N -0.099 120.481 120.500 0.134 0.000 2.167 295 R HA 0.054 4.388 4.340 -0.010 0.000 0.195 295 R C 0.726 176.948 176.300 -0.131 0.000 1.027 295 R CA 0.852 56.855 56.100 -0.162 0.000 1.114 295 R CB 0.221 30.016 30.300 -0.841 0.000 1.075 295 R HN 0.034 nan 8.270 nan 0.000 0.538 296 D N -0.051 120.284 120.400 -0.107 0.000 2.407 296 D HA -0.002 4.632 4.640 -0.010 0.000 0.208 296 D C -0.326 175.940 176.300 -0.055 0.000 1.083 296 D CA 0.101 54.052 54.000 -0.081 0.000 0.844 296 D CB 0.068 40.821 40.800 -0.077 0.000 0.967 296 D HN 0.326 nan 8.370 nan 0.000 0.506 297 N N 1.109 119.775 118.700 -0.056 0.000 2.738 297 N HA -0.199 4.535 4.740 -0.010 0.000 0.249 297 N C 0.247 175.727 175.510 -0.050 0.000 1.047 297 N CA 0.736 53.753 53.050 -0.054 0.000 0.707 297 N CB -0.670 37.797 38.487 -0.034 0.000 0.937 297 N HN 0.260 nan 8.380 nan 0.000 0.545 298 T N -3.650 110.870 114.554 -0.057 0.000 3.085 298 T HA 0.275 4.619 4.350 -0.010 0.000 0.264 298 T C -0.076 174.591 174.700 -0.054 0.000 1.019 298 T CA -0.022 62.050 62.100 -0.046 0.000 0.910 298 T CB 0.697 69.544 68.868 -0.035 0.000 1.059 298 T HN 0.290 nan 8.240 nan 0.000 0.542 299 D N 0.677 121.032 120.400 -0.077 0.000 2.622 299 D HA 0.453 5.087 4.640 -0.010 0.000 0.255 299 D C -0.534 175.695 176.300 -0.120 0.000 1.246 299 D CA -0.176 53.771 54.000 -0.088 0.000 0.795 299 D CB 2.035 42.778 40.800 -0.096 0.000 1.369 299 D HN 0.251 nan 8.370 nan 0.000 0.425 300 T N -1.343 113.148 114.554 -0.105 0.000 2.870 300 T HA 0.332 4.676 4.350 -0.010 0.000 0.277 300 T C 1.220 175.793 174.700 -0.212 0.000 1.000 300 T CA -0.515 61.511 62.100 -0.122 0.000 0.982 300 T CB 0.705 69.571 68.868 -0.004 0.000 1.249 300 T HN 0.240 nan 8.240 nan 0.000 0.589 301 M N -0.308 119.127 119.600 -0.276 0.000 2.374 301 M HA 0.162 4.636 4.480 -0.010 0.000 0.264 301 M C 1.343 177.351 176.300 -0.486 0.000 1.067 301 M CA 1.213 56.243 55.300 -0.449 0.000 1.103 301 M CB -1.082 31.259 32.600 -0.433 0.000 1.402 301 M HN 0.722 nan 8.290 nan 0.000 0.444 302 Y N -1.451 118.698 120.300 -0.251 0.000 2.373 302 Y HA 0.033 4.577 4.550 -0.010 0.000 0.293 302 Y C 2.309 178.088 175.900 -0.202 0.000 1.129 302 Y CA 1.365 59.342 58.100 -0.206 0.000 1.226 302 Y CB -0.817 37.558 38.460 -0.141 0.000 1.000 302 Y HN 0.281 nan 8.280 nan 0.000 0.549 303 G N -1.049 107.706 108.800 -0.074 0.000 2.551 303 G HA2 -0.131 3.823 3.960 -0.010 0.000 0.216 303 G HA3 -0.131 3.823 3.960 -0.010 0.000 0.216 303 G C 1.499 176.295 174.900 -0.173 0.000 1.137 303 G CA 0.315 45.355 45.100 -0.100 0.000 0.798 303 G HN 0.300 nan 8.290 nan 0.000 0.536 304 L N 0.793 121.837 121.223 -0.298 0.000 2.109 304 L HA 0.120 4.454 4.340 -0.010 0.000 0.207 304 L C 2.103 178.787 176.870 -0.310 0.000 1.086 304 L CA 2.086 56.705 54.840 -0.368 0.000 0.760 304 L CB -0.294 41.418 42.059 -0.578 0.000 0.910 304 L HN 0.213 nan 8.230 nan 0.000 0.437 305 D N -1.510 118.654 120.400 -0.394 0.000 2.149 305 D HA -0.148 4.486 4.640 -0.010 0.000 0.201 305 D C 2.231 178.503 176.300 -0.045 0.000 0.972 305 D CA 1.216 55.089 54.000 -0.210 0.000 0.835 305 D CB 0.124 40.794 40.800 -0.218 0.000 0.966 305 D HN 0.467 nan 8.370 nan 0.000 0.476 306 S N 0.008 115.677 115.700 -0.051 0.000 2.382 306 S HA -0.203 4.261 4.470 -0.010 0.000 0.228 306 S C 2.036 176.636 174.600 0.000 0.000 1.027 306 S CA 0.811 59.004 58.200 -0.011 0.000 0.991 306 S CB -0.449 62.742 63.200 -0.015 0.000 0.823 306 S HN 0.282 nan 8.310 nan 0.000 0.469 307 M N 1.471 121.062 119.600 -0.016 0.000 2.099 307 M HA -0.029 4.445 4.480 -0.010 0.000 0.262 307 M C 1.873 178.217 176.300 0.074 0.000 1.067 307 M CA 1.524 56.834 55.300 0.017 0.000 1.124 307 M CB -0.778 31.808 32.600 -0.024 0.000 1.353 307 M HN 0.235 nan 8.290 nan 0.000 0.410 308 I N 1.268 121.887 120.570 0.081 0.000 2.163 308 I HA -0.303 3.861 4.170 -0.010 0.000 0.243 308 I C 2.517 178.708 176.117 0.122 0.000 1.085 308 I CA 1.404 62.790 61.300 0.143 0.000 1.347 308 I CB -1.545 36.562 38.000 0.178 0.000 1.044 308 I HN 0.372 nan 8.210 nan 0.000 0.408 309 Q N 0.232 120.086 119.800 0.090 0.000 2.016 309 Q HA -0.127 4.207 4.340 -0.010 0.000 0.200 309 Q C 2.492 178.522 176.000 0.050 0.000 0.978 309 Q CA 2.072 57.918 55.803 0.072 0.000 0.833 309 Q CB -0.924 27.850 28.738 0.060 0.000 0.895 309 Q HN 0.637 nan 8.270 nan 0.000 0.427 310 S N -0.268 115.452 115.700 0.032 0.000 2.382 310 S HA -0.134 4.330 4.470 -0.010 0.000 0.228 310 S C 2.150 176.744 174.600 -0.009 0.000 1.027 310 S CA 1.778 59.979 58.200 0.001 0.000 0.991 310 S CB -0.632 62.562 63.200 -0.011 0.000 0.823 310 S HN 0.300 nan 8.310 nan 0.000 0.469 311 T N 1.555 116.144 114.554 0.057 0.000 2.833 311 T HA 0.110 4.454 4.350 -0.010 0.000 0.269 311 T C 1.784 176.578 174.700 0.156 0.000 1.054 311 T CA 1.328 63.509 62.100 0.134 0.000 1.135 311 T CB -0.705 68.329 68.868 0.276 0.000 0.869 311 T HN 0.649 nan 8.240 nan 0.000 0.466 312 A N -0.486 122.402 122.820 0.113 0.000 2.167 312 A HA 0.169 4.483 4.320 -0.010 0.000 0.214 312 A C 2.464 180.066 177.584 0.030 0.000 1.151 312 A CA 1.193 53.289 52.037 0.098 0.000 0.735 312 A CB -0.212 18.844 19.000 0.093 0.000 0.802 312 A HN 0.432 nan 8.150 nan 0.000 0.467 313 S N -0.396 115.295 115.700 -0.015 0.000 2.441 313 S HA -0.024 4.440 4.470 -0.010 0.000 0.224 313 S C 1.264 175.797 174.600 -0.110 0.000 1.043 313 S CA 0.639 58.807 58.200 -0.053 0.000 0.948 313 S CB -0.085 63.086 63.200 -0.048 0.000 0.810 313 S HN 0.563 nan 8.310 nan 0.000 0.504 314 D N 0.057 120.340 120.400 -0.195 0.000 2.194 314 D HA 0.052 4.686 4.640 -0.010 0.000 0.204 314 D C -0.463 175.614 176.300 -0.371 0.000 0.964 314 D CA 0.804 54.598 54.000 -0.344 0.000 0.846 314 D CB 0.037 40.509 40.800 -0.546 0.000 0.962 314 D HN 0.330 nan 8.370 nan 0.000 0.490 315 Y N 1.140 121.419 120.300 -0.035 0.000 2.335 315 Y HA 0.231 4.774 4.550 -0.010 0.000 0.339 315 Y C 1.216 177.020 175.900 -0.159 0.000 0.987 315 Y CA -0.968 57.102 58.100 -0.050 0.000 1.140 315 Y CB 0.867 39.345 38.460 0.030 0.000 1.173 315 Y HN -0.279 nan 8.280 nan 0.000 0.486 316 N N 1.909 120.501 118.700 -0.180 0.000 2.244 316 N HA -0.103 4.631 4.740 -0.010 0.000 0.183 316 N C -0.482 174.559 175.510 -0.782 0.000 1.016 316 N CA 1.190 53.852 53.050 -0.646 0.000 0.866 316 N CB -0.066 37.734 38.487 -1.144 0.000 0.980 316 N HN 0.422 nan 8.380 nan 0.000 0.430 317 F N -0.155 119.843 119.950 0.080 0.000 2.523 317 F HA 0.325 4.846 4.527 -0.010 0.000 0.322 317 F C 0.715 176.584 175.800 0.115 0.000 1.361 317 F CA -0.996 57.052 58.000 0.080 0.000 1.151 317 F CB -0.269 38.794 39.000 0.105 0.000 1.391 317 F HN -0.187 nan 8.300 nan 0.000 0.566 318 I N -1.657 119.041 120.570 0.214 0.000 2.567 318 I HA -0.194 3.970 4.170 -0.010 0.000 0.257 318 I C 1.753 177.966 176.117 0.160 0.000 1.184 318 I CA 1.190 62.594 61.300 0.174 0.000 1.451 318 I CB -0.741 37.359 38.000 0.167 0.000 1.089 318 I HN 0.198 nan 8.210 nan 0.000 0.441 319 N N 0.804 119.645 118.700 0.235 0.000 2.550 319 N HA -0.107 4.627 4.740 -0.010 0.000 0.186 319 N C 1.003 176.648 175.510 0.224 0.000 1.110 319 N CA 0.829 54.020 53.050 0.235 0.000 0.912 319 N CB -0.263 38.455 38.487 0.385 0.000 0.968 319 N HN 0.474 nan 8.380 nan 0.000 0.448 320 D N -0.529 120.034 120.400 0.271 0.000 2.379 320 D HA 0.070 4.704 4.640 -0.010 0.000 0.208 320 D C 0.224 176.645 176.300 0.201 0.000 1.065 320 D CA 0.056 54.242 54.000 0.311 0.000 0.848 320 D CB 0.320 41.371 40.800 0.418 0.000 0.949 320 D HN 0.075 nan 8.370 nan 0.000 0.509 321 M N 1.614 121.257 119.600 0.072 0.000 2.268 321 M HA 0.059 4.533 4.480 -0.010 0.000 0.349 321 M C -0.013 176.250 176.300 -0.062 0.000 1.485 321 M CA -0.090 55.191 55.300 -0.031 0.000 1.094 321 M CB 0.639 33.168 32.600 -0.118 0.000 1.843 321 M HN -0.328 nan 8.290 nan 0.000 0.460 322 V N 4.871 124.757 119.914 -0.045 0.000 2.372 322 V HA 0.151 4.265 4.120 -0.010 0.000 0.261 322 V C 0.929 177.053 176.094 0.050 0.000 1.055 322 V CA -0.533 61.708 62.300 -0.098 0.000 0.930 322 V CB -0.010 31.628 31.823 -0.309 0.000 1.031 322 V HN 0.948 nan 8.190 nan 0.000 0.479 323 T N 2.970 117.463 114.554 -0.102 0.000 2.913 323 T HA 0.822 5.166 4.350 -0.010 0.000 0.287 323 T C -0.623 174.178 174.700 0.170 0.000 1.008 323 T CA -0.451 61.516 62.100 -0.222 0.000 1.067 323 T CB 1.459 69.726 68.868 -1.001 0.000 0.996 323 T HN 0.643 nan 8.240 nan 0.000 0.513 324 F N -0.675 119.247 119.950 -0.047 0.000 2.770 324 F HA 0.528 5.049 4.527 -0.010 0.000 0.313 324 F C -0.009 175.888 175.800 0.162 0.000 1.154 324 F CA -1.598 56.434 58.000 0.054 0.000 0.923 324 F CB 0.535 39.564 39.000 0.049 0.000 1.301 324 F HN 0.563 nan 8.300 nan 0.000 0.449 325 I N -1.556 119.134 120.570 0.200 0.000 4.181 325 I HA 0.454 4.618 4.170 -0.010 0.000 0.331 325 I C -0.779 175.562 176.117 0.373 0.000 1.312 325 I CA 0.155 61.564 61.300 0.181 0.000 1.146 325 I CB 0.524 38.475 38.000 -0.082 0.000 1.074 325 I HN 0.628 nan 8.210 nan 0.000 0.402 326 D N 0.705 121.353 120.400 0.415 0.000 2.755 326 D HA 0.322 4.955 4.640 -0.010 0.000 0.277 326 D C -1.225 175.189 176.300 0.190 0.000 1.261 326 D CA -0.644 53.573 54.000 0.362 0.000 0.759 326 D CB 0.721 41.735 40.800 0.356 0.000 1.279 326 D HN 0.297 nan 8.370 nan 0.000 0.420 327 N N -2.590 116.036 118.700 -0.124 0.000 3.378 327 N HA 0.175 4.909 4.740 -0.010 0.000 0.294 327 N C 0.775 175.772 175.510 -0.856 0.000 1.544 327 N CA -0.469 52.195 53.050 -0.644 0.000 0.872 327 N CB -0.132 38.157 38.487 -0.330 0.000 1.670 327 N HN 0.536 nan 8.380 nan 0.000 0.551 328 H N -1.851 116.756 119.070 -0.773 0.000 2.543 328 H HA 0.088 4.638 4.556 -0.010 0.000 0.286 328 H C -0.526 174.769 175.328 -0.056 0.000 1.037 328 H CA 1.164 57.051 56.048 -0.268 0.000 1.250 328 H CB -0.140 29.611 29.762 -0.018 0.000 1.373 328 H HN 0.517 nan 8.280 nan 0.000 0.580 329 D N 0.219 120.385 120.400 -0.390 0.000 2.422 329 D HA 0.141 4.775 4.640 -0.010 0.000 0.218 329 D C 0.911 177.205 176.300 -0.011 0.000 1.047 329 D CA 0.133 54.030 54.000 -0.172 0.000 0.885 329 D CB 0.599 41.283 40.800 -0.193 0.000 1.035 329 D HN 0.319 nan 8.370 nan 0.000 0.502 330 M N 0.816 120.434 119.600 0.031 0.000 2.283 330 M HA 0.176 4.650 4.480 -0.010 0.000 0.314 330 M C -0.044 176.321 176.300 0.108 0.000 1.153 330 M CA -0.557 54.818 55.300 0.125 0.000 1.084 330 M CB 0.898 33.620 32.600 0.203 0.000 1.468 330 M HN -0.311 nan 8.290 nan 0.000 0.474 331 D N 1.758 122.229 120.400 0.118 0.000 2.414 331 D HA 0.107 4.740 4.640 -0.010 0.000 0.242 331 D C -0.010 176.376 176.300 0.144 0.000 1.129 331 D CA 0.198 54.267 54.000 0.115 0.000 0.885 331 D CB 0.576 41.419 40.800 0.072 0.000 1.198 331 D HN 0.326 nan 8.370 nan 0.000 0.437 332 R N 1.880 122.485 120.500 0.175 0.000 2.522 332 R HA -0.039 4.295 4.340 -0.010 0.000 0.284 332 R C 1.128 177.575 176.300 0.245 0.000 1.032 332 R CA -0.183 56.061 56.100 0.241 0.000 1.049 332 R CB 0.231 30.677 30.300 0.244 0.000 0.956 332 R HN 0.478 nan 8.270 nan 0.000 0.422 333 F N 2.660 122.720 119.950 0.182 0.000 2.087 333 F HA -0.268 4.253 4.527 -0.010 0.000 0.299 333 F C 0.957 176.878 175.800 0.202 0.000 1.100 333 F CA 1.522 59.630 58.000 0.179 0.000 1.226 333 F CB -0.172 38.941 39.000 0.187 0.000 0.983 333 F HN 0.482 nan 8.300 nan 0.000 0.479 334 Y N 1.635 122.160 120.300 0.375 0.000 2.480 334 Y HA 0.152 4.696 4.550 -0.010 0.000 0.341 334 Y C 0.633 176.626 175.900 0.153 0.000 1.031 334 Y CA -0.581 57.686 58.100 0.279 0.000 1.295 334 Y CB -0.147 38.492 38.460 0.298 0.000 1.162 334 Y HN -0.020 nan 8.280 nan 0.000 0.523 335 N N 3.657 122.083 118.700 -0.457 0.000 2.234 335 N HA 0.285 5.019 4.740 -0.010 0.000 0.227 335 N C -0.315 174.868 175.510 -0.545 0.000 1.151 335 N CA 0.793 53.611 53.050 -0.386 0.000 0.865 335 N CB 0.388 38.748 38.487 -0.211 0.000 1.066 335 N HN 1.008 nan 8.380 nan 0.000 0.515 336 G N -1.488 106.608 108.800 -1.173 0.000 2.612 336 G HA2 0.392 4.346 3.960 -0.010 0.000 0.686 336 G HA3 0.392 4.346 3.960 -0.010 0.000 0.686 336 G C 0.234 174.940 174.900 -0.323 0.000 1.274 336 G CA -0.468 44.237 45.100 -0.658 0.000 0.849 336 G HN 0.804 nan 8.290 nan 0.000 0.595 337 G N -0.757 108.019 108.800 -0.040 0.000 2.525 337 G HA2 0.204 4.158 3.960 -0.010 0.000 0.248 337 G HA3 0.204 4.158 3.960 -0.010 0.000 0.248 337 G C 0.831 175.821 174.900 0.150 0.000 1.238 337 G CA 1.045 46.169 45.100 0.039 0.000 0.926 337 G HN 2.438 nan 8.290 nan 0.000 0.574 338 S N 0.260 116.035 115.700 0.124 0.000 2.549 338 S HA 0.410 4.874 4.470 -0.010 0.000 0.286 338 S C 1.903 176.649 174.600 0.245 0.000 1.314 338 S CA 1.249 59.533 58.200 0.140 0.000 1.062 338 S CB 0.477 63.741 63.200 0.107 0.000 0.865 338 S HN 1.914 nan 8.310 nan 0.000 0.498 339 T N 2.553 117.178 114.554 0.119 0.000 3.107 339 T HA 0.141 4.485 4.350 -0.010 0.000 0.249 339 T C 1.652 176.431 174.700 0.132 0.000 1.096 339 T CA -0.157 61.974 62.100 0.052 0.000 1.012 339 T CB -0.048 68.492 68.868 -0.548 0.000 0.977 339 T HN 0.513 nan 8.240 nan 0.000 0.527 340 R N 2.732 123.307 120.500 0.125 0.000 2.091 340 R HA 0.056 4.389 4.340 -0.010 0.000 0.238 340 R C -1.006 175.395 176.300 0.169 0.000 1.136 340 R CA 1.040 57.217 56.100 0.129 0.000 0.959 340 R CB -1.673 28.697 30.300 0.117 0.000 0.856 340 R HN 0.311 nan 8.270 nan 0.000 0.437 341 P HA -0.161 nan 4.420 nan 0.000 0.215 341 P C 1.323 178.783 177.300 0.267 0.000 1.157 341 P CA 2.041 65.333 63.100 0.321 0.000 0.874 341 P CB -0.218 31.712 31.700 0.382 0.000 0.790 342 V N -0.932 119.163 119.914 0.302 0.000 2.343 342 V HA -0.235 3.878 4.120 -0.010 0.000 0.247 342 V C 2.102 178.165 176.094 -0.052 0.000 1.051 342 V CA 1.814 64.167 62.300 0.088 0.000 1.036 342 V CB -1.837 30.149 31.823 0.272 0.000 0.654 342 V HN 0.096 nan 8.190 nan 0.000 0.451 343 E N 0.330 120.566 120.200 0.061 0.000 2.118 343 E HA -0.254 4.090 4.350 -0.010 0.000 0.195 343 E C 2.407 178.975 176.600 -0.054 0.000 0.992 343 E CA 1.702 58.116 56.400 0.024 0.000 0.804 343 E CB -0.235 29.514 29.700 0.082 0.000 0.741 343 E HN 0.709 nan 8.360 nan 0.000 0.458 344 Q N -0.240 119.510 119.800 -0.084 0.000 2.123 344 Q HA -0.037 4.297 4.340 -0.010 0.000 0.199 344 Q C 2.220 177.951 176.000 -0.448 0.000 0.966 344 Q CA 0.960 56.658 55.803 -0.175 0.000 0.845 344 Q CB -0.006 28.683 28.738 -0.082 0.000 0.907 344 Q HN 0.240 nan 8.270 nan 0.000 0.439 345 A N 0.889 123.349 122.820 -0.600 0.000 1.930 345 A HA -0.137 4.177 4.320 -0.010 0.000 0.217 345 A C 2.030 179.452 177.584 -0.270 0.000 1.175 345 A CA 0.986 52.620 52.037 -0.671 0.000 0.627 345 A CB -0.556 17.979 19.000 -0.775 0.000 0.815 345 A HN 0.266 nan 8.150 nan 0.000 0.443 346 L N -0.938 120.152 121.223 -0.221 0.000 2.093 346 L HA -0.152 4.182 4.340 -0.010 0.000 0.208 346 L C 3.072 179.911 176.870 -0.052 0.000 1.085 346 L CA 0.972 55.745 54.840 -0.112 0.000 0.755 346 L CB -0.463 41.534 42.059 -0.103 0.000 0.904 346 L HN 0.438 nan 8.230 nan 0.000 0.435 347 A N -0.242 122.549 122.820 -0.047 0.000 1.898 347 A HA -0.244 4.070 4.320 -0.010 0.000 0.216 347 A C 2.156 179.776 177.584 0.060 0.000 1.181 347 A CA 1.296 53.325 52.037 -0.013 0.000 0.620 347 A CB -0.758 18.230 19.000 -0.020 0.000 0.819 347 A HN 0.400 nan 8.150 nan 0.000 0.442 348 F N 1.240 121.165 119.950 -0.042 0.000 2.134 348 F HA -0.135 4.386 4.527 -0.010 0.000 0.299 348 F C 2.397 178.283 175.800 0.143 0.000 1.097 348 F CA 2.283 60.336 58.000 0.090 0.000 1.264 348 F CB -0.589 38.418 39.000 0.011 0.000 1.001 348 F HN 0.183 nan 8.300 nan 0.000 0.479 349 T N 1.267 115.910 114.554 0.148 0.000 2.777 349 T HA -0.132 4.212 4.350 -0.010 0.000 0.266 349 T C 2.095 176.745 174.700 -0.082 0.000 1.040 349 T CA 1.610 63.769 62.100 0.098 0.000 1.141 349 T CB -0.483 68.477 68.868 0.153 0.000 0.868 349 T HN 0.234 nan 8.240 nan 0.000 0.444 350 L N 1.273 122.461 121.223 -0.058 0.000 2.275 350 L HA -0.048 4.285 4.340 -0.010 0.000 0.215 350 L C 2.515 179.326 176.870 -0.099 0.000 1.119 350 L CA 1.252 56.043 54.840 -0.083 0.000 0.790 350 L CB -0.434 41.584 42.059 -0.069 0.000 0.919 350 L HN 0.440 nan 8.230 nan 0.000 0.443 351 T N -6.279 108.223 114.554 -0.087 0.000 3.054 351 T HA 0.193 4.537 4.350 -0.010 0.000 0.255 351 T C 0.853 175.520 174.700 -0.054 0.000 1.035 351 T CA -0.276 61.790 62.100 -0.057 0.000 0.941 351 T CB 0.361 69.225 68.868 -0.006 0.000 1.026 351 T HN -0.024 nan 8.240 nan 0.000 0.533 352 S N 2.151 117.747 115.700 -0.174 0.000 2.686 352 S HA 0.565 5.029 4.470 -0.010 0.000 0.270 352 S C 0.456 174.958 174.600 -0.164 0.000 1.194 352 S CA -0.990 57.073 58.200 -0.230 0.000 0.990 352 S CB 0.687 63.629 63.200 -0.430 0.000 1.029 352 S HN 0.620 nan 8.310 nan 0.000 0.560 353 R N 0.570 121.003 120.500 -0.113 0.000 2.641 353 R HA 0.580 4.914 4.340 -0.010 0.000 0.269 353 R C 0.610 176.822 176.300 -0.146 0.000 1.074 353 R CA 0.551 56.603 56.100 -0.080 0.000 1.133 353 R CB -1.146 29.159 30.300 0.009 0.000 1.029 353 R HN 0.908 nan 8.270 nan 0.000 0.488 354 G N 0.168 108.902 108.800 -0.108 0.000 2.443 354 G HA2 -0.130 3.824 3.960 -0.010 0.000 0.209 354 G HA3 -0.130 3.824 3.960 -0.010 0.000 0.209 354 G C -1.494 173.311 174.900 -0.159 0.000 1.176 354 G CA -0.311 44.713 45.100 -0.127 0.000 1.074 354 G HN 0.804 nan 8.290 nan 0.000 0.577 355 V N 1.640 121.443 119.914 -0.184 0.000 2.445 355 V HA 0.517 4.631 4.120 -0.010 0.000 0.283 355 V C -2.442 173.556 176.094 -0.161 0.000 1.014 355 V CA -1.051 61.136 62.300 -0.187 0.000 0.852 355 V CB 1.928 33.612 31.823 -0.232 0.000 1.021 355 V HN 0.598 nan 8.190 nan 0.000 0.435 356 P HA 0.399 nan 4.420 nan 0.000 0.271 356 P C -0.548 176.756 177.300 0.007 0.000 1.220 356 P CA 0.262 63.315 63.100 -0.079 0.000 0.768 356 P CB 0.943 32.595 31.700 -0.079 0.000 0.848 357 A N 4.323 127.193 122.820 0.084 0.000 2.343 357 A HA 0.698 5.012 4.320 -0.010 0.000 0.316 357 A C -0.678 177.010 177.584 0.174 0.000 1.104 357 A CA -0.693 51.449 52.037 0.175 0.000 0.768 357 A CB 0.567 19.731 19.000 0.273 0.000 1.213 357 A HN 0.462 nan 8.150 nan 0.000 0.456 358 I N 2.628 123.279 120.570 0.135 0.000 2.410 358 I HA 0.193 4.356 4.170 -0.010 0.000 0.286 358 I C -0.856 175.241 176.117 -0.033 0.000 1.009 358 I CA -0.707 60.644 61.300 0.085 0.000 1.111 358 I CB 1.373 39.428 38.000 0.093 0.000 1.262 358 I HN 0.723 nan 8.210 nan 0.000 0.443 359 Y N 8.338 128.567 120.300 -0.118 0.000 2.620 359 Y HA -0.004 4.540 4.550 -0.010 0.000 0.330 359 Y C 0.074 175.781 175.900 -0.322 0.000 1.186 359 Y CA -0.707 57.285 58.100 -0.181 0.000 1.467 359 Y CB 0.133 38.563 38.460 -0.050 0.000 1.262 359 Y HN 0.450 nan 8.280 nan 0.000 0.550 360 Y N 3.509 123.264 120.300 -0.907 0.000 2.712 360 Y HA 0.355 4.899 4.550 -0.010 0.000 0.333 360 Y C 1.074 176.735 175.900 -0.399 0.000 1.225 360 Y CA -0.686 56.951 58.100 -0.772 0.000 1.499 360 Y CB 0.122 38.268 38.460 -0.523 0.000 1.288 360 Y HN 0.903 nan 8.280 nan 0.000 0.575 361 G N 2.233 110.907 108.800 -0.209 0.000 2.176 361 G HA2 -0.351 3.603 3.960 -0.010 0.000 0.253 361 G HA3 -0.351 3.603 3.960 -0.010 0.000 0.253 361 G C 0.769 175.546 174.900 -0.205 0.000 0.979 361 G CA 0.487 45.421 45.100 -0.277 0.000 0.641 361 G HN 0.847 nan 8.290 nan 0.000 0.530 362 T N 1.397 115.857 114.554 -0.157 0.000 2.737 362 T HA -0.063 4.281 4.350 -0.010 0.000 0.265 362 T C 2.207 176.796 174.700 -0.185 0.000 1.038 362 T CA 1.773 63.821 62.100 -0.086 0.000 1.144 362 T CB -0.252 68.603 68.868 -0.022 0.000 0.866 362 T HN 0.735 nan 8.240 nan 0.000 0.434 363 E N 1.366 121.489 120.200 -0.128 0.000 2.331 363 E HA -0.205 4.139 4.350 -0.010 0.000 0.199 363 E C 1.239 177.617 176.600 -0.369 0.000 1.008 363 E CA 1.068 57.350 56.400 -0.198 0.000 0.843 363 E CB -0.202 29.511 29.700 0.021 0.000 0.761 363 E HN 0.432 nan 8.360 nan 0.000 0.507 364 Q N -0.416 119.217 119.800 -0.278 0.000 2.198 364 Q HA 0.057 4.391 4.340 -0.010 0.000 0.209 364 Q C -0.443 175.444 176.000 -0.188 0.000 0.848 364 Q CA -0.372 55.295 55.803 -0.227 0.000 0.974 364 Q CB -0.090 28.588 28.738 -0.100 0.000 1.115 364 Q HN 0.321 nan 8.270 nan 0.000 0.494 365 Y N -1.645 118.608 120.300 -0.080 0.000 4.177 365 Y HA -0.283 4.260 4.550 -0.010 0.000 0.227 365 Y C 0.474 176.381 175.900 0.012 0.000 1.154 365 Y CA 0.243 58.237 58.100 -0.177 0.000 1.887 365 Y CB -2.714 35.484 38.460 -0.437 0.000 1.594 365 Y HN 0.228 nan 8.280 nan 0.000 0.668 366 M N 0.837 120.498 119.600 0.102 0.000 2.250 366 M HA 0.174 4.648 4.480 -0.010 0.000 0.337 366 M C 0.948 177.383 176.300 0.225 0.000 1.161 366 M CA 1.431 56.797 55.300 0.111 0.000 1.088 366 M CB 0.481 33.056 32.600 -0.042 0.000 1.639 366 M HN 0.401 nan 8.290 nan 0.000 0.447 367 T N -0.445 114.239 114.554 0.217 0.000 2.930 367 T HA 0.896 5.240 4.350 -0.010 0.000 0.290 367 T C -0.138 174.657 174.700 0.158 0.000 1.052 367 T CA -0.641 61.583 62.100 0.207 0.000 1.017 367 T CB 2.133 71.106 68.868 0.175 0.000 1.137 367 T HN 0.960 nan 8.240 nan 0.000 0.511 368 G N 1.289 110.177 108.800 0.146 0.000 1.837 368 G HA2 0.267 4.221 3.960 -0.010 0.000 0.207 368 G HA3 0.267 4.221 3.960 -0.010 0.000 0.207 368 G C -1.614 173.388 174.900 0.170 0.000 1.659 368 G CA -1.063 44.140 45.100 0.173 0.000 0.956 368 G HN 0.700 nan 8.290 nan 0.000 0.655 369 N N 1.101 119.876 118.700 0.125 0.000 2.462 369 N HA 0.680 5.414 4.740 -0.010 0.000 0.242 369 N C 0.654 176.280 175.510 0.193 0.000 1.010 369 N CA 1.025 54.143 53.050 0.113 0.000 0.939 369 N CB 1.598 40.108 38.487 0.038 0.000 1.127 369 N HN 1.787 nan 8.380 nan 0.000 0.509 370 G N 1.520 110.439 108.800 0.198 0.000 2.712 370 G HA2 -0.167 3.787 3.960 -0.010 0.000 0.686 370 G HA3 -0.167 3.787 3.960 -0.010 0.000 0.686 370 G C -0.965 174.069 174.900 0.222 0.000 1.181 370 G CA -0.978 44.250 45.100 0.215 0.000 0.762 370 G HN 0.616 nan 8.290 nan 0.000 0.641 371 D N 1.699 122.163 120.400 0.107 0.000 2.351 371 D HA 0.519 5.153 4.640 -0.010 0.000 0.251 371 D C -0.463 175.788 176.300 -0.082 0.000 1.137 371 D CA -1.562 52.446 54.000 0.014 0.000 0.879 371 D CB 1.283 42.068 40.800 -0.024 0.000 1.181 371 D HN 0.172 nan 8.370 nan 0.000 0.448 372 P HA 0.060 nan 4.420 nan 0.000 0.275 372 P C 0.551 177.750 177.300 -0.168 0.000 1.310 372 P CA 0.027 62.954 63.100 -0.289 0.000 0.904 372 P CB -0.012 31.354 31.700 -0.557 0.000 1.381 373 Y N 2.266 122.614 120.300 0.080 0.000 2.365 373 Y HA -0.195 4.349 4.550 -0.010 0.000 0.287 373 Y C 1.905 177.879 175.900 0.122 0.000 1.162 373 Y CA 1.482 59.653 58.100 0.117 0.000 1.260 373 Y CB -1.573 36.970 38.460 0.138 0.000 0.976 373 Y HN 0.153 nan 8.280 nan 0.000 0.548 374 N N 0.454 119.310 118.700 0.260 0.000 2.370 374 N HA -0.008 4.726 4.740 -0.010 0.000 0.198 374 N C 0.122 175.819 175.510 0.311 0.000 1.156 374 N CA 0.198 53.407 53.050 0.264 0.000 0.839 374 N CB -0.160 38.473 38.487 0.244 0.000 0.989 374 N HN 0.227 nan 8.380 nan 0.000 0.468 375 R N -0.076 120.569 120.500 0.243 0.000 2.734 375 R HA 0.439 4.772 4.340 -0.010 0.000 0.395 375 R C -0.399 176.016 176.300 0.192 0.000 1.096 375 R CA -0.258 56.014 56.100 0.286 0.000 1.071 375 R CB 0.879 31.328 30.300 0.248 0.000 1.348 375 R HN 0.205 nan 8.270 nan 0.000 0.600 376 A N 0.600 123.541 122.820 0.202 0.000 2.332 376 A HA 0.347 4.661 4.320 -0.010 0.000 0.258 376 A C 0.191 177.928 177.584 0.255 0.000 1.087 376 A CA -0.437 51.726 52.037 0.211 0.000 0.802 376 A CB 0.257 19.369 19.000 0.186 0.000 1.042 376 A HN 0.389 nan 8.150 nan 0.000 0.489 377 M N 1.671 121.425 119.600 0.257 0.000 2.249 377 M HA 0.107 4.581 4.480 -0.010 0.000 0.340 377 M C 0.375 176.779 176.300 0.174 0.000 1.166 377 M CA 0.236 55.660 55.300 0.207 0.000 1.115 377 M CB 0.103 32.770 32.600 0.113 0.000 1.606 377 M HN 0.669 nan 8.290 nan 0.000 0.448 378 M N 4.572 124.280 119.600 0.180 0.000 2.501 378 M HA -0.063 4.411 4.480 -0.010 0.000 0.363 378 M C 1.237 177.448 176.300 -0.147 0.000 1.708 378 M CA 0.758 56.062 55.300 0.006 0.000 1.078 378 M CB -0.650 31.840 32.600 -0.184 0.000 2.107 378 M HN 1.041 nan 8.290 nan 0.000 0.466 379 T N 1.425 115.890 114.554 -0.150 0.000 2.502 379 T HA -0.066 4.278 4.350 -0.010 0.000 0.258 379 T C 0.960 175.544 174.700 -0.193 0.000 1.146 379 T CA 1.300 63.328 62.100 -0.119 0.000 1.208 379 T CB -0.279 68.540 68.868 -0.082 0.000 0.864 379 T HN 0.714 nan 8.240 nan 0.000 0.402 380 S N -0.466 115.042 115.700 -0.321 0.000 2.651 380 S HA 0.639 5.103 4.470 -0.010 0.000 0.279 380 S C -1.344 172.898 174.600 -0.597 0.000 1.148 380 S CA -1.183 56.839 58.200 -0.297 0.000 0.837 380 S CB 1.282 64.422 63.200 -0.100 0.000 1.138 380 S HN 0.269 nan 8.310 nan 0.000 0.478 381 F N 1.784 121.610 119.950 -0.206 0.000 2.798 381 F HA 0.430 4.951 4.527 -0.010 0.000 0.333 381 F C 0.771 176.526 175.800 -0.075 0.000 1.324 381 F CA -0.685 57.087 58.000 -0.380 0.000 1.183 381 F CB 0.289 38.842 39.000 -0.746 0.000 1.132 381 F HN 0.717 nan 8.300 nan 0.000 0.521 382 N N 0.636 119.379 118.700 0.071 0.000 2.458 382 N HA 0.036 4.770 4.740 -0.010 0.000 0.270 382 N C 0.993 176.441 175.510 -0.103 0.000 1.102 382 N CA 0.243 53.301 53.050 0.014 0.000 0.967 382 N CB 1.125 39.612 38.487 -0.001 0.000 1.078 382 N HN 0.318 nan 8.380 nan 0.000 0.471 383 T N -0.370 114.010 114.554 -0.289 0.000 3.144 383 T HA 0.081 4.425 4.350 -0.010 0.000 0.249 383 T C 1.052 175.493 174.700 -0.431 0.000 1.089 383 T CA -0.085 61.518 62.100 -0.828 0.000 0.989 383 T CB 0.038 68.434 68.868 -0.786 0.000 0.992 383 T HN 0.373 nan 8.240 nan 0.000 0.540 384 S N 1.791 117.388 115.700 -0.170 0.000 2.478 384 S HA 0.073 4.537 4.470 -0.010 0.000 0.222 384 S C 1.300 175.914 174.600 0.023 0.000 1.008 384 S CA 0.265 58.435 58.200 -0.050 0.000 0.928 384 S CB -0.359 62.830 63.200 -0.019 0.000 0.781 384 S HN 0.877 nan 8.310 nan 0.000 0.518 385 T N 1.717 116.299 114.554 0.046 0.000 2.946 385 T HA 0.008 4.351 4.350 -0.010 0.000 0.312 385 T C 1.269 176.059 174.700 0.150 0.000 1.066 385 T CA 0.386 62.569 62.100 0.138 0.000 1.138 385 T CB 0.387 69.308 68.868 0.088 0.000 1.014 385 T HN 0.183 nan 8.240 nan 0.000 0.544 386 T N 3.001 117.671 114.554 0.193 0.000 2.720 386 T HA -0.092 4.252 4.350 -0.010 0.000 0.268 386 T C 2.435 177.208 174.700 0.122 0.000 1.037 386 T CA 1.319 63.510 62.100 0.150 0.000 1.144 386 T CB -0.790 68.173 68.868 0.159 0.000 0.864 386 T HN 0.866 nan 8.240 nan 0.000 0.444 387 A N 0.901 123.786 122.820 0.108 0.000 1.865 387 A HA -0.144 4.169 4.320 -0.010 0.000 0.217 387 A C 2.116 179.693 177.584 -0.012 0.000 1.191 387 A CA 1.758 53.779 52.037 -0.027 0.000 0.623 387 A CB -1.240 17.581 19.000 -0.299 0.000 0.826 387 A HN 0.558 nan 8.150 nan 0.000 0.444 388 Y N 1.431 121.666 120.300 -0.109 0.000 2.207 388 Y HA -0.222 4.322 4.550 -0.010 0.000 0.287 388 Y C 2.198 178.055 175.900 -0.071 0.000 1.156 388 Y CA 2.158 60.203 58.100 -0.092 0.000 1.182 388 Y CB -0.164 38.251 38.460 -0.074 0.000 0.979 388 Y HN 0.384 nan 8.280 nan 0.000 0.521 389 N N -0.798 118.006 118.700 0.174 0.000 2.376 389 N HA -0.105 4.629 4.740 -0.010 0.000 0.177 389 N C 1.865 177.378 175.510 0.005 0.000 1.024 389 N CA 1.161 54.272 53.050 0.100 0.000 0.893 389 N CB 0.012 38.565 38.487 0.110 0.000 0.980 389 N HN 0.263 nan 8.380 nan 0.000 0.439 390 V N 2.052 121.961 119.914 -0.009 0.000 2.358 390 V HA -0.172 3.942 4.120 -0.010 0.000 0.246 390 V C 2.263 178.313 176.094 -0.073 0.000 1.047 390 V CA 1.248 63.527 62.300 -0.035 0.000 1.035 390 V CB -0.303 31.504 31.823 -0.027 0.000 0.658 390 V HN 0.173 nan 8.190 nan 0.000 0.452 391 I N -0.371 120.133 120.570 -0.109 0.000 2.202 391 I HA -0.255 3.909 4.170 -0.010 0.000 0.242 391 I C 2.540 178.556 176.117 -0.168 0.000 1.091 391 I CA 1.722 62.932 61.300 -0.150 0.000 1.368 391 I CB -0.506 37.366 38.000 -0.212 0.000 1.058 391 I HN 0.227 nan 8.210 nan 0.000 0.410 392 K N 1.517 121.800 120.400 -0.196 0.000 2.020 392 K HA -0.241 4.073 4.320 -0.010 0.000 0.212 392 K C 2.129 178.674 176.600 -0.093 0.000 1.050 392 K CA 1.810 58.004 56.287 -0.154 0.000 0.929 392 K CB 0.001 32.454 32.500 -0.078 0.000 0.714 392 K HN 0.259 nan 8.250 nan 0.000 0.443 393 K N 0.163 120.522 120.400 -0.068 0.000 2.103 393 K HA -0.068 4.246 4.320 -0.010 0.000 0.204 393 K C 2.173 178.730 176.600 -0.071 0.000 1.052 393 K CA 1.020 57.273 56.287 -0.057 0.000 0.945 393 K CB 0.017 32.490 32.500 -0.044 0.000 0.722 393 K HN 0.214 nan 8.250 nan 0.000 0.443 394 L N 0.307 121.482 121.223 -0.081 0.000 2.202 394 L HA 0.040 4.374 4.340 -0.010 0.000 0.205 394 L C 2.618 179.432 176.870 -0.094 0.000 1.083 394 L CA 0.431 55.220 54.840 -0.086 0.000 0.790 394 L CB -0.571 41.439 42.059 -0.083 0.000 0.942 394 L HN 0.112 nan 8.230 nan 0.000 0.452 395 A N 1.294 124.054 122.820 -0.101 0.000 1.892 395 A HA -0.164 4.150 4.320 -0.010 0.000 0.218 395 A C -0.101 177.419 177.584 -0.106 0.000 1.188 395 A CA 1.901 53.875 52.037 -0.105 0.000 0.631 395 A CB -1.873 17.059 19.000 -0.113 0.000 0.822 395 A HN 0.266 nan 8.150 nan 0.000 0.447 396 P HA -0.105 nan 4.420 nan 0.000 0.220 396 P C 1.311 178.552 177.300 -0.098 0.000 1.148 396 P CA 0.669 63.714 63.100 -0.093 0.000 0.803 396 P CB -0.165 31.489 31.700 -0.077 0.000 0.782 397 L N -0.927 120.237 121.223 -0.097 0.000 2.191 397 L HA -0.145 4.189 4.340 -0.010 0.000 0.212 397 L C 2.274 179.067 176.870 -0.129 0.000 1.103 397 L CA 1.375 56.156 54.840 -0.099 0.000 0.769 397 L CB -0.673 41.331 42.059 -0.091 0.000 0.908 397 L HN 0.036 nan 8.230 nan 0.000 0.438 398 R N 0.040 120.450 120.500 -0.150 0.000 2.285 398 R HA -0.080 4.254 4.340 -0.010 0.000 0.213 398 R C 1.733 177.895 176.300 -0.230 0.000 1.068 398 R CA 0.612 56.589 56.100 -0.205 0.000 1.004 398 R CB 0.080 30.259 30.300 -0.201 0.000 0.873 398 R HN 0.408 nan 8.270 nan 0.000 0.467 399 K N -0.707 119.589 120.400 -0.174 0.000 2.399 399 K HA 0.094 4.408 4.320 -0.010 0.000 0.196 399 K C 1.821 178.344 176.600 -0.127 0.000 1.117 399 K CA 0.638 56.830 56.287 -0.158 0.000 0.965 399 K CB 0.828 33.250 32.500 -0.130 0.000 0.983 399 K HN 0.071 nan 8.250 nan 0.000 0.531 400 S N 0.789 116.422 115.700 -0.112 0.000 2.439 400 S HA 0.029 4.493 4.470 -0.010 0.000 0.224 400 S C 0.850 175.400 174.600 -0.083 0.000 1.029 400 S CA 0.151 58.299 58.200 -0.087 0.000 0.946 400 S CB -0.093 63.064 63.200 -0.072 0.000 0.797 400 S HN 0.056 nan 8.310 nan 0.000 0.504 401 N N 2.362 121.003 118.700 -0.098 0.000 2.518 401 N HA 0.369 5.103 4.740 -0.010 0.000 0.254 401 N C -2.317 173.127 175.510 -0.109 0.000 0.979 401 N CA -2.293 50.711 53.050 -0.077 0.000 0.930 401 N CB 1.881 40.331 38.487 -0.061 0.000 1.152 401 N HN -0.052 nan 8.380 nan 0.000 0.505 402 P HA -0.101 nan 4.420 nan 0.000 0.220 402 P C 0.886 178.114 177.300 -0.120 0.000 1.148 402 P CA 0.765 63.815 63.100 -0.083 0.000 0.803 402 P CB 0.343 32.192 31.700 0.249 0.000 0.782 403 A N -0.043 122.809 122.820 0.053 0.000 1.902 403 A HA -0.151 4.163 4.320 -0.010 0.000 0.217 403 A C 2.273 179.844 177.584 -0.022 0.000 1.181 403 A CA 1.380 53.479 52.037 0.103 0.000 0.623 403 A CB -1.513 17.564 19.000 0.127 0.000 0.818 403 A HN 0.147 nan 8.150 nan 0.000 0.443 404 I N -0.656 119.858 120.570 -0.094 0.000 2.439 404 I HA -0.172 3.992 4.170 -0.010 0.000 0.251 404 I C 2.825 178.806 176.117 -0.226 0.000 1.139 404 I CA 0.913 62.139 61.300 -0.124 0.000 1.438 404 I CB -0.116 37.811 38.000 -0.121 0.000 1.085 404 I HN 0.344 nan 8.210 nan 0.000 0.427 405 A N 0.073 122.649 122.820 -0.406 0.000 1.855 405 A HA -0.123 4.191 4.320 -0.010 0.000 0.213 405 A C 1.763 178.972 177.584 -0.624 0.000 1.195 405 A CA 1.465 53.105 52.037 -0.662 0.000 0.610 405 A CB -0.567 17.757 19.000 -1.127 0.000 0.837 405 A HN 0.433 nan 8.150 nan 0.000 0.444 406 Y N -0.321 119.785 120.300 -0.323 0.000 2.444 406 Y HA 0.362 4.905 4.550 -0.010 0.000 0.252 406 Y C 1.740 177.529 175.900 -0.185 0.000 1.091 406 Y CA -0.895 56.992 58.100 -0.355 0.000 1.276 406 Y CB -0.908 37.074 38.460 -0.797 0.000 1.170 406 Y HN 0.245 nan 8.280 nan 0.000 0.517 407 G N 1.175 109.988 108.800 0.022 0.000 2.690 407 G HA2 0.282 4.236 3.960 -0.010 0.000 0.239 407 G HA3 0.282 4.236 3.960 -0.010 0.000 0.239 407 G C 0.449 175.454 174.900 0.175 0.000 1.233 407 G CA 0.125 45.350 45.100 0.207 0.000 0.847 407 G HN 0.233 nan 8.290 nan 0.000 0.588 408 T N -1.961 112.711 114.554 0.197 0.000 2.788 408 T HA 0.599 4.943 4.350 -0.010 0.000 0.280 408 T C 0.105 174.891 174.700 0.144 0.000 0.984 408 T CA -0.425 61.769 62.100 0.157 0.000 0.972 408 T CB 1.355 70.312 68.868 0.149 0.000 1.039 408 T HN 0.480 nan 8.240 nan 0.000 0.530 409 T N 1.328 115.964 114.554 0.136 0.000 2.861 409 T HA 0.577 4.921 4.350 -0.010 0.000 0.287 409 T C -0.953 173.844 174.700 0.161 0.000 1.003 409 T CA -0.751 61.440 62.100 0.151 0.000 0.977 409 T CB 1.672 70.609 68.868 0.114 0.000 0.996 409 T HN 0.754 nan 8.240 nan 0.000 0.448 410 Q N 2.056 121.969 119.800 0.189 0.000 2.271 410 Q HA 0.269 4.603 4.340 -0.010 0.000 0.268 410 Q C -1.193 174.937 176.000 0.217 0.000 1.021 410 Q CA -0.759 55.153 55.803 0.182 0.000 0.802 410 Q CB 1.830 30.657 28.738 0.148 0.000 1.282 410 Q HN 0.627 nan 8.270 nan 0.000 0.431 411 Q N 4.189 124.134 119.800 0.243 0.000 2.293 411 Q HA 0.122 4.456 4.340 -0.010 0.000 0.263 411 Q C -0.379 175.759 176.000 0.230 0.000 1.002 411 Q CA 0.391 56.369 55.803 0.292 0.000 0.910 411 Q CB 0.714 29.671 28.738 0.366 0.000 1.185 411 Q HN 0.778 nan 8.270 nan 0.000 0.401 412 R N 3.194 123.839 120.500 0.242 0.000 2.335 412 R HA 0.146 4.479 4.340 -0.010 0.000 0.210 412 R C -0.353 176.165 176.300 0.363 0.000 0.892 412 R CA 0.155 56.410 56.100 0.259 0.000 1.048 412 R CB 0.906 31.347 30.300 0.234 0.000 1.067 412 R HN 0.636 nan 8.270 nan 0.000 0.524 413 W N 0.350 121.730 121.300 0.133 0.000 3.645 413 W HA 0.540 5.193 4.660 -0.010 0.000 0.285 413 W C -1.864 174.716 176.519 0.101 0.000 1.266 413 W CA -0.601 56.806 57.345 0.103 0.000 1.212 413 W CB 1.274 30.785 29.460 0.084 0.000 1.306 413 W HN -0.165 nan 8.180 nan 0.000 0.552 414 I N 5.635 126.074 120.570 -0.219 0.000 2.771 414 I HA 0.399 4.562 4.170 -0.010 0.000 0.291 414 I C -1.531 174.271 176.117 -0.525 0.000 1.527 414 I CA -0.435 60.736 61.300 -0.215 0.000 1.024 414 I CB 1.450 39.302 38.000 -0.248 0.000 1.388 414 I HN 0.645 nan 8.210 nan 0.000 0.447 415 N N 3.567 122.013 118.700 -0.423 0.000 3.418 415 N HA 0.389 5.123 4.740 -0.010 0.000 0.316 415 N C -0.287 175.032 175.510 -0.319 0.000 1.601 415 N CA -0.673 52.192 53.050 -0.308 0.000 0.805 415 N CB -0.001 38.393 38.487 -0.155 0.000 1.873 415 N HN 0.390 nan 8.380 nan 0.000 0.615 416 N N -0.693 117.997 118.700 -0.017 0.000 2.223 416 N HA -0.053 4.681 4.740 -0.010 0.000 0.185 416 N C -0.184 175.263 175.510 -0.105 0.000 1.016 416 N CA 1.258 54.318 53.050 0.016 0.000 0.863 416 N CB -0.199 38.340 38.487 0.087 0.000 0.983 416 N HN 0.501 nan 8.380 nan 0.000 0.429 417 D N -1.070 119.245 120.400 -0.141 0.000 2.423 417 D HA 0.129 4.763 4.640 -0.010 0.000 0.212 417 D C -0.103 176.122 176.300 -0.124 0.000 1.060 417 D CA 0.159 54.081 54.000 -0.130 0.000 0.872 417 D CB 1.078 41.838 40.800 -0.067 0.000 1.012 417 D HN -0.112 nan 8.370 nan 0.000 0.503 418 V N 1.448 121.275 119.914 -0.145 0.000 2.483 418 V HA 0.246 4.360 4.120 -0.010 0.000 0.295 418 V C -1.068 175.148 176.094 0.203 0.000 1.035 418 V CA -0.693 61.628 62.300 0.035 0.000 0.896 418 V CB 1.969 33.831 31.823 0.065 0.000 0.986 418 V HN 0.022 nan 8.190 nan 0.000 0.447 419 Y N 5.651 126.023 120.300 0.120 0.000 2.327 419 Y HA 0.610 5.154 4.550 -0.010 0.000 0.325 419 Y C -0.627 175.461 175.900 0.314 0.000 0.999 419 Y CA -1.768 56.450 58.100 0.196 0.000 1.195 419 Y CB 1.403 39.976 38.460 0.189 0.000 1.132 419 Y HN 0.488 nan 8.280 nan 0.000 0.455 420 I N 8.840 129.555 120.570 0.242 0.000 2.382 420 I HA 0.289 4.453 4.170 -0.010 0.000 0.286 420 I C -1.186 174.919 176.117 -0.020 0.000 1.002 420 I CA -0.972 60.380 61.300 0.087 0.000 1.135 420 I CB 0.905 39.064 38.000 0.264 0.000 1.288 420 I HN 0.541 nan 8.210 nan 0.000 0.448 421 Y N 3.345 123.504 120.300 -0.235 0.000 2.602 421 Y HA 0.754 5.298 4.550 -0.010 0.000 0.342 421 Y C -0.813 175.063 175.900 -0.041 0.000 1.029 421 Y CA -1.334 56.650 58.100 -0.194 0.000 1.080 421 Y CB 1.273 39.495 38.460 -0.397 0.000 1.284 421 Y HN 0.432 nan 8.280 nan 0.000 0.485 422 E N 1.539 121.837 120.200 0.165 0.000 2.234 422 E HA 0.456 4.800 4.350 -0.010 0.000 0.266 422 E C -1.246 175.456 176.600 0.170 0.000 0.877 422 E CA -1.214 55.251 56.400 0.108 0.000 0.758 422 E CB 1.149 30.912 29.700 0.104 0.000 1.170 422 E HN 0.586 nan 8.360 nan 0.000 0.415 423 R N 3.398 123.977 120.500 0.132 0.000 2.295 423 R HA 0.407 4.741 4.340 -0.010 0.000 0.324 423 R C -0.532 175.848 176.300 0.133 0.000 0.968 423 R CA -0.484 55.698 56.100 0.137 0.000 0.837 423 R CB 1.322 31.684 30.300 0.103 0.000 1.133 423 R HN 0.391 nan 8.270 nan 0.000 0.450 424 K N 2.752 123.250 120.400 0.164 0.000 2.443 424 K HA 0.396 4.710 4.320 -0.010 0.000 0.252 424 K C -1.617 175.153 176.600 0.283 0.000 0.933 424 K CA -0.641 55.757 56.287 0.186 0.000 0.792 424 K CB 1.357 33.944 32.500 0.145 0.000 1.185 424 K HN 0.350 nan 8.250 nan 0.000 0.425 425 F N 4.109 124.113 119.950 0.091 0.000 2.810 425 F HA 0.342 4.863 4.527 -0.010 0.000 0.373 425 F C 0.293 176.145 175.800 0.085 0.000 1.174 425 F CA 0.396 58.457 58.000 0.101 0.000 1.141 425 F CB 0.678 39.751 39.000 0.123 0.000 1.420 425 F HN 0.895 nan 8.300 nan 0.000 0.518 426 G N 4.862 113.570 108.800 -0.153 0.000 2.536 426 G HA2 -0.386 3.568 3.960 -0.010 0.000 0.280 426 G HA3 -0.386 3.568 3.960 -0.010 0.000 0.280 426 G C 0.828 175.727 174.900 -0.001 0.000 1.152 426 G CA 0.430 45.436 45.100 -0.157 0.000 0.970 426 G HN 0.508 nan 8.290 nan 0.000 0.549 427 N N 2.404 121.122 118.700 0.029 0.000 2.412 427 N HA 0.048 4.782 4.740 -0.010 0.000 0.184 427 N C 0.430 176.067 175.510 0.211 0.000 1.101 427 N CA 0.282 53.410 53.050 0.130 0.000 0.881 427 N CB -0.181 38.400 38.487 0.158 0.000 0.969 427 N HN 0.531 nan 8.380 nan 0.000 0.459 428 N N 1.012 119.799 118.700 0.145 0.000 2.497 428 N HA 0.135 4.869 4.740 -0.010 0.000 0.271 428 N C -0.438 175.179 175.510 0.178 0.000 1.142 428 N CA 0.202 53.337 53.050 0.143 0.000 0.965 428 N CB 1.988 40.556 38.487 0.135 0.000 1.077 428 N HN -0.214 nan 8.380 nan 0.000 0.462 429 V N 0.388 120.412 119.914 0.183 0.000 2.962 429 V HA 0.794 4.908 4.120 -0.010 0.000 0.313 429 V C -0.543 175.605 176.094 0.090 0.000 1.099 429 V CA -0.942 61.442 62.300 0.139 0.000 0.971 429 V CB 1.941 33.841 31.823 0.129 0.000 1.028 429 V HN 0.797 nan 8.190 nan 0.000 0.430 430 A N 3.347 126.199 122.820 0.054 0.000 2.408 430 A HA 0.864 5.178 4.320 -0.010 0.000 0.295 430 A C -1.717 175.856 177.584 -0.019 0.000 1.040 430 A CA -0.394 51.650 52.037 0.011 0.000 0.707 430 A CB 1.497 20.494 19.000 -0.005 0.000 1.235 430 A HN 0.887 nan 8.150 nan 0.000 0.418 431 L N 3.235 124.443 121.223 -0.024 0.000 2.356 431 L HA 0.793 5.127 4.340 -0.010 0.000 0.277 431 L C -1.219 175.538 176.870 -0.189 0.000 0.996 431 L CA -0.356 54.470 54.840 -0.024 0.000 0.822 431 L CB 2.039 44.198 42.059 0.166 0.000 1.256 431 L HN 0.476 nan 8.230 nan 0.000 0.413 432 V N 4.092 123.710 119.914 -0.494 0.000 2.540 432 V HA 0.887 5.001 4.120 -0.010 0.000 0.302 432 V C -0.091 175.707 176.094 -0.494 0.000 1.035 432 V CA -0.496 61.407 62.300 -0.662 0.000 0.873 432 V CB 1.446 32.735 31.823 -0.890 0.000 0.992 432 V HN 0.921 nan 8.190 nan 0.000 0.428 433 A N 6.039 128.635 122.820 -0.374 0.000 2.318 433 A HA 0.927 5.241 4.320 -0.010 0.000 0.317 433 A C -0.855 176.727 177.584 -0.003 0.000 1.159 433 A CA -0.449 51.544 52.037 -0.073 0.000 0.799 433 A CB 0.675 19.749 19.000 0.122 0.000 1.194 433 A HN 0.781 nan 8.150 nan 0.000 0.479 434 I N 2.527 123.180 120.570 0.137 0.000 2.478 434 I HA 0.278 4.442 4.170 -0.010 0.000 0.287 434 I C -0.702 175.541 176.117 0.210 0.000 1.042 434 I CA -0.704 60.717 61.300 0.202 0.000 1.067 434 I CB 2.250 40.453 38.000 0.337 0.000 1.233 434 I HN 0.618 nan 8.210 nan 0.000 0.431 435 N N 5.204 124.015 118.700 0.185 0.000 2.511 435 N HA 0.243 4.977 4.740 -0.010 0.000 0.249 435 N C 0.727 176.351 175.510 0.190 0.000 0.971 435 N CA -0.742 52.410 53.050 0.170 0.000 0.938 435 N CB 1.027 39.632 38.487 0.198 0.000 1.131 435 N HN 0.542 nan 8.380 nan 0.000 0.505 436 R N 2.136 122.735 120.500 0.164 0.000 2.236 436 R HA 0.100 4.434 4.340 -0.010 0.000 0.208 436 R C 0.492 176.881 176.300 0.148 0.000 1.036 436 R CA 0.379 56.582 56.100 0.172 0.000 1.001 436 R CB -0.337 29.987 30.300 0.041 0.000 0.896 436 R HN 0.285 nan 8.270 nan 0.000 0.464 437 N N 1.410 120.207 118.700 0.161 0.000 2.431 437 N HA -0.029 4.705 4.740 -0.010 0.000 0.265 437 N C -0.207 175.395 175.510 0.154 0.000 1.184 437 N CA -0.027 53.126 53.050 0.173 0.000 0.943 437 N CB 0.798 39.449 38.487 0.273 0.000 1.080 437 N HN 0.115 nan 8.380 nan 0.000 0.477 438 L N 2.577 123.871 121.223 0.119 0.000 2.627 438 L HA 0.082 4.416 4.340 -0.010 0.000 0.233 438 L C 1.155 178.071 176.870 0.078 0.000 1.144 438 L CA 0.721 55.621 54.840 0.100 0.000 0.892 438 L CB -0.633 41.481 42.059 0.092 0.000 1.039 438 L HN 0.596 nan 8.230 nan 0.000 0.442 439 S N -4.538 111.206 115.700 0.073 0.000 2.911 439 S HA 0.276 4.740 4.470 -0.010 0.000 0.261 439 S C 0.508 175.120 174.600 0.020 0.000 1.021 439 S CA -0.419 57.807 58.200 0.044 0.000 1.222 439 S CB 0.627 63.849 63.200 0.035 0.000 1.171 439 S HN 0.142 nan 8.310 nan 0.000 0.669 440 T N 2.223 116.794 114.554 0.028 0.000 2.881 440 T HA 0.601 4.945 4.350 -0.010 0.000 0.290 440 T C -0.628 174.009 174.700 -0.105 0.000 1.000 440 T CA -0.331 61.723 62.100 -0.078 0.000 0.978 440 T CB 1.926 70.716 68.868 -0.130 0.000 0.997 440 T HN 0.116 nan 8.240 nan 0.000 0.443 441 S N 1.788 117.372 115.700 -0.193 0.000 2.617 441 S HA 0.711 5.175 4.470 -0.010 0.000 0.283 441 S C -1.236 173.164 174.600 -0.334 0.000 1.189 441 S CA -0.651 57.484 58.200 -0.109 0.000 1.036 441 S CB 0.583 63.758 63.200 -0.041 0.000 1.014 441 S HN 0.566 nan 8.310 nan 0.000 0.522 442 Y N 0.872 121.167 120.300 -0.008 0.000 2.499 442 Y HA 0.421 4.964 4.550 -0.010 0.000 0.347 442 Y C 0.169 175.980 175.900 -0.148 0.000 0.987 442 Y CA -1.035 57.040 58.100 -0.040 0.000 1.044 442 Y CB 1.267 39.717 38.460 -0.016 0.000 1.245 442 Y HN 0.528 nan 8.280 nan 0.000 0.461 443 N N 2.379 121.084 118.700 0.008 0.000 2.462 443 N HA 0.293 5.027 4.740 -0.010 0.000 0.242 443 N C -1.529 173.816 175.510 -0.275 0.000 1.010 443 N CA -0.273 52.702 53.050 -0.125 0.000 0.939 443 N CB 0.190 38.652 38.487 -0.043 0.000 1.127 443 N HN 0.481 nan 8.380 nan 0.000 0.509 444 I N 2.584 122.749 120.570 -0.675 0.000 2.322 444 I HA 0.167 4.331 4.170 -0.010 0.000 0.292 444 I C 0.725 176.476 176.117 -0.609 0.000 1.060 444 I CA -0.036 60.631 61.300 -1.056 0.000 1.309 444 I CB 0.492 37.446 38.000 -1.743 0.000 1.415 444 I HN 0.488 nan 8.210 nan 0.000 0.492 445 T N 1.514 115.947 114.554 -0.200 0.000 2.907 445 T HA 0.698 5.042 4.350 -0.010 0.000 0.292 445 T C 0.608 175.433 174.700 0.208 0.000 1.043 445 T CA -0.264 61.830 62.100 -0.010 0.000 1.003 445 T CB 1.849 70.745 68.868 0.046 0.000 1.084 445 T HN 1.008 nan 8.240 nan 0.000 0.483 446 G N 0.606 109.476 108.800 0.117 0.000 2.136 446 G HA2 -0.171 3.783 3.960 -0.010 0.000 0.242 446 G HA3 -0.171 3.783 3.960 -0.010 0.000 0.242 446 G C -0.224 174.828 174.900 0.254 0.000 0.989 446 G CA 0.101 45.324 45.100 0.205 0.000 0.682 446 G HN 1.110 nan 8.290 nan 0.000 0.522 447 L N 0.782 122.056 121.223 0.085 0.000 2.331 447 L HA 0.773 5.107 4.340 -0.010 0.000 0.278 447 L C -0.249 176.552 176.870 -0.115 0.000 1.106 447 L CA -1.016 53.897 54.840 0.122 0.000 0.824 447 L CB 0.325 42.405 42.059 0.035 0.000 1.142 447 L HN 0.146 nan 8.230 nan 0.000 0.443 448 Y N 2.796 123.167 120.300 0.119 0.000 2.524 448 Y HA 0.720 5.264 4.550 -0.010 0.000 0.344 448 Y C 0.344 176.277 175.900 0.054 0.000 1.012 448 Y CA -0.518 57.623 58.100 0.068 0.000 1.068 448 Y CB 2.371 40.871 38.460 0.067 0.000 1.249 448 Y HN 0.641 nan 8.280 nan 0.000 0.468 449 T N -0.488 114.168 114.554 0.170 0.000 2.821 449 T HA 0.613 4.957 4.350 -0.010 0.000 0.306 449 T C -0.144 174.593 174.700 0.061 0.000 1.313 449 T CA 0.020 62.170 62.100 0.084 0.000 1.012 449 T CB 1.267 70.127 68.868 -0.013 0.000 1.298 449 T HN 0.708 nan 8.240 nan 0.000 0.502 450 A N 2.061 124.906 122.820 0.041 0.000 2.218 450 A HA 0.439 4.753 4.320 -0.010 0.000 0.209 450 A C 0.938 178.517 177.584 -0.010 0.000 1.168 450 A CA -0.026 52.032 52.037 0.034 0.000 0.804 450 A CB -0.590 18.445 19.000 0.057 0.000 0.834 450 A HN 0.713 nan 8.150 nan 0.000 0.482 451 L N 1.193 122.375 121.223 -0.067 0.000 2.485 451 L HA 0.134 4.467 4.340 -0.010 0.000 0.275 451 L C -2.161 174.644 176.870 -0.107 0.000 1.207 451 L CA -1.491 53.251 54.840 -0.163 0.000 0.855 451 L CB 0.507 42.297 42.059 -0.448 0.000 1.114 451 L HN 0.088 nan 8.230 nan 0.000 0.485 452 P HA 0.062 nan 4.420 nan 0.000 0.272 452 P C -0.777 176.540 177.300 0.028 0.000 1.223 452 P CA -0.371 62.644 63.100 -0.141 0.000 0.784 452 P CB 0.686 32.135 31.700 -0.419 0.000 0.923 453 A N 2.230 125.043 122.820 -0.012 0.000 2.566 453 A HA 0.460 4.774 4.320 -0.010 0.000 0.245 453 A C 0.865 178.429 177.584 -0.035 0.000 1.056 453 A CA 1.423 53.460 52.037 0.001 0.000 0.757 453 A CB -1.215 17.772 19.000 -0.022 0.000 0.979 453 A HN 0.740 nan 8.150 nan 0.000 0.508 454 G N 0.416 109.191 108.800 -0.042 0.000 2.324 454 G HA2 0.451 4.405 3.960 -0.010 0.000 0.293 454 G HA3 0.451 4.405 3.960 -0.010 0.000 0.293 454 G C -0.771 173.989 174.900 -0.232 0.000 1.297 454 G CA -0.112 44.865 45.100 -0.204 0.000 0.853 454 G HN 0.835 nan 8.290 nan 0.000 0.535 455 T N 0.566 114.913 114.554 -0.345 0.000 2.794 455 T HA 0.655 4.999 4.350 -0.010 0.000 0.280 455 T C -1.407 173.063 174.700 -0.383 0.000 0.987 455 T CA 0.087 62.041 62.100 -0.243 0.000 0.993 455 T CB 0.574 69.348 68.868 -0.156 0.000 0.939 455 T HN 0.346 nan 8.240 nan 0.000 0.449 456 Y N 1.827 122.052 120.300 -0.125 0.000 2.350 456 Y HA 0.443 4.987 4.550 -0.010 0.000 0.338 456 Y C 1.069 176.986 175.900 0.029 0.000 0.961 456 Y CA -1.002 57.070 58.100 -0.047 0.000 1.100 456 Y CB 1.629 40.038 38.460 -0.085 0.000 1.179 456 Y HN 0.635 nan 8.280 nan 0.000 0.454 457 T N -1.756 112.944 114.554 0.243 0.000 2.902 457 T HA 0.251 4.595 4.350 -0.010 0.000 0.280 457 T C -0.437 174.456 174.700 0.321 0.000 0.992 457 T CA -0.950 61.284 62.100 0.223 0.000 1.015 457 T CB 1.400 70.333 68.868 0.108 0.000 1.044 457 T HN 0.506 nan 8.240 nan 0.000 0.520 458 D N 0.444 120.967 120.400 0.205 0.000 2.371 458 D HA 0.135 4.769 4.640 -0.010 0.000 0.256 458 D C 1.168 177.462 176.300 -0.010 0.000 1.193 458 D CA -0.351 53.668 54.000 0.033 0.000 0.881 458 D CB 0.744 41.533 40.800 -0.018 0.000 1.143 458 D HN 0.297 nan 8.370 nan 0.000 0.473 459 V N 4.291 124.166 119.914 -0.065 0.000 2.469 459 V HA -0.212 3.902 4.120 -0.010 0.000 0.251 459 V C 2.179 178.239 176.094 -0.056 0.000 1.064 459 V CA 1.352 63.624 62.300 -0.047 0.000 1.066 459 V CB -0.446 31.334 31.823 -0.073 0.000 0.667 459 V HN 0.640 nan 8.190 nan 0.000 0.461 460 L N 0.285 121.456 121.223 -0.086 0.000 2.552 460 L HA 0.221 4.555 4.340 -0.010 0.000 0.227 460 L C 1.653 178.503 176.870 -0.032 0.000 1.146 460 L CA 0.870 55.672 54.840 -0.064 0.000 0.858 460 L CB -0.599 41.410 42.059 -0.084 0.000 0.969 460 L HN 0.512 nan 8.230 nan 0.000 0.451 461 G N 0.066 108.853 108.800 -0.021 0.000 2.295 461 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.287 461 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.287 461 G C 0.978 175.880 174.900 0.003 0.000 1.055 461 G CA 0.332 45.432 45.100 -0.001 0.000 0.922 461 G HN 0.677 nan 8.290 nan 0.000 0.503 462 G N -1.665 107.134 108.800 -0.002 0.000 2.175 462 G HA2 -0.227 3.727 3.960 -0.010 0.000 0.265 462 G HA3 -0.227 3.727 3.960 -0.010 0.000 0.265 462 G C 1.292 176.197 174.900 0.007 0.000 0.979 462 G CA 1.071 46.175 45.100 0.007 0.000 0.663 462 G HN 1.636 nan 8.290 nan 0.000 0.533 463 L N -0.204 121.019 121.223 0.000 0.000 2.043 463 L HA 0.116 4.450 4.340 -0.010 0.000 0.212 463 L C 2.031 178.909 176.870 0.013 0.000 1.075 463 L CA 2.253 57.098 54.840 0.009 0.000 0.752 463 L CB -0.128 41.934 42.059 0.005 0.000 0.891 463 L HN 0.431 nan 8.230 nan 0.000 0.432 464 L N -0.322 120.902 121.223 0.002 0.000 3.094 464 L HA 0.260 4.594 4.340 -0.010 0.000 0.254 464 L C 0.349 177.231 176.870 0.019 0.000 1.298 464 L CA -0.004 54.844 54.840 0.012 0.000 1.050 464 L CB -0.616 41.444 42.059 0.002 0.000 1.420 464 L HN 0.352 nan 8.230 nan 0.000 0.548 465 N N -1.301 117.413 118.700 0.024 0.000 2.863 465 N HA -0.170 4.564 4.740 -0.010 0.000 0.245 465 N C 0.834 176.368 175.510 0.040 0.000 1.001 465 N CA 0.688 53.761 53.050 0.037 0.000 0.901 465 N CB -0.958 37.561 38.487 0.053 0.000 1.124 465 N HN 0.602 nan 8.380 nan 0.000 0.582 466 G N -0.596 108.210 108.800 0.010 0.000 2.636 466 G HA2 0.420 4.374 3.960 -0.010 0.000 0.246 466 G HA3 0.420 4.374 3.960 -0.010 0.000 0.246 466 G C 0.127 175.057 174.900 0.051 0.000 1.216 466 G CA 0.190 45.291 45.100 0.001 0.000 0.854 466 G HN 0.190 nan 8.290 nan 0.000 0.572 467 N N -2.023 116.747 118.700 0.117 0.000 3.157 467 N HA 0.500 5.234 4.740 -0.010 0.000 0.291 467 N C -0.094 175.561 175.510 0.242 0.000 1.515 467 N CA -0.327 52.800 53.050 0.128 0.000 0.807 467 N CB 1.887 40.426 38.487 0.086 0.000 1.672 467 N HN 0.626 nan 8.380 nan 0.000 0.592 468 S N -0.181 115.592 115.700 0.121 0.000 2.669 468 S HA 0.784 5.248 4.470 -0.010 0.000 0.270 468 S C 0.227 174.719 174.600 -0.181 0.000 1.225 468 S CA -0.532 57.709 58.200 0.069 0.000 0.991 468 S CB 0.315 63.532 63.200 0.029 0.000 0.987 468 S HN 0.449 nan 8.310 nan 0.000 0.552 469 I N -1.803 118.550 120.570 -0.363 0.000 3.191 469 I HA 0.739 4.903 4.170 -0.010 0.000 0.313 469 I C -1.158 174.795 176.117 -0.274 0.000 1.193 469 I CA -0.993 60.002 61.300 -0.508 0.000 0.968 469 I CB 2.047 39.401 38.000 -1.076 0.000 1.262 469 I HN 0.533 nan 8.210 nan 0.000 0.456 470 S N 1.935 117.502 115.700 -0.222 0.000 2.561 470 S HA 0.683 5.147 4.470 -0.010 0.000 0.303 470 S C -0.582 173.954 174.600 -0.106 0.000 1.110 470 S CA -0.568 57.561 58.200 -0.118 0.000 1.034 470 S CB 1.921 65.065 63.200 -0.093 0.000 1.010 470 S HN 0.450 nan 8.310 nan 0.000 0.482 471 V N 2.304 122.193 119.914 -0.040 0.000 2.581 471 V HA 0.849 4.963 4.120 -0.010 0.000 0.303 471 V C 0.435 176.513 176.094 -0.026 0.000 1.041 471 V CA -0.713 61.562 62.300 -0.042 0.000 0.907 471 V CB 1.635 33.458 31.823 -0.000 0.000 0.994 471 V HN 0.986 nan 8.190 nan 0.000 0.442 472 A N 2.445 125.244 122.820 -0.035 0.000 2.248 472 A HA 0.589 4.903 4.320 -0.010 0.000 0.316 472 A C 1.420 179.005 177.584 0.003 0.000 1.101 472 A CA 0.090 52.116 52.037 -0.018 0.000 0.875 472 A CB 0.952 19.941 19.000 -0.020 0.000 1.207 472 A HN 0.744 nan 8.150 nan 0.000 0.504 473 S N -0.033 115.671 115.700 0.007 0.000 2.400 473 S HA -0.148 4.316 4.470 -0.010 0.000 0.232 473 S C 1.187 175.809 174.600 0.037 0.000 1.025 473 S CA 1.798 60.007 58.200 0.014 0.000 0.993 473 S CB -0.404 62.802 63.200 0.011 0.000 0.808 473 S HN 0.828 nan 8.310 nan 0.000 0.478 474 D N -0.592 119.844 120.400 0.061 0.000 2.325 474 D HA 0.203 4.837 4.640 -0.010 0.000 0.234 474 D C 1.204 177.617 176.300 0.189 0.000 1.122 474 D CA 0.750 54.818 54.000 0.114 0.000 0.850 474 D CB -0.592 40.293 40.800 0.142 0.000 0.921 474 D HN 0.401 nan 8.370 nan 0.000 0.513 475 G N 0.811 109.683 108.800 0.119 0.000 2.220 475 G HA2 -0.347 3.607 3.960 -0.010 0.000 0.269 475 G HA3 -0.347 3.607 3.960 -0.010 0.000 0.269 475 G C 0.493 175.434 174.900 0.067 0.000 0.977 475 G CA 0.635 45.813 45.100 0.130 0.000 0.634 475 G HN 0.792 nan 8.290 nan 0.000 0.539 476 S N -0.622 115.050 115.700 -0.046 0.000 2.572 476 S HA 0.576 5.040 4.470 -0.010 0.000 0.279 476 S C 0.157 174.598 174.600 -0.266 0.000 1.341 476 S CA -0.087 57.830 58.200 -0.472 0.000 1.043 476 S CB 2.405 65.339 63.200 -0.443 0.000 0.887 476 S HN 1.028 nan 8.310 nan 0.000 0.516 477 V N 2.828 122.568 119.914 -0.291 0.000 2.435 477 V HA 0.326 4.440 4.120 -0.010 0.000 0.290 477 V C 0.475 176.499 176.094 -0.116 0.000 1.030 477 V CA -0.833 61.364 62.300 -0.173 0.000 0.881 477 V CB 1.556 33.291 31.823 -0.145 0.000 0.983 477 V HN 1.073 nan 8.190 nan 0.000 0.445 478 T N 7.266 121.771 114.554 -0.081 0.000 2.908 478 T HA 0.125 4.469 4.350 -0.010 0.000 0.301 478 T C -2.291 172.428 174.700 0.031 0.000 1.019 478 T CA -0.420 61.657 62.100 -0.039 0.000 1.152 478 T CB 0.236 69.082 68.868 -0.036 0.000 0.966 478 T HN 0.469 nan 8.240 nan 0.000 0.540 479 P HA 0.164 nan 4.420 nan 0.000 0.263 479 P C -0.640 176.697 177.300 0.061 0.000 1.175 479 P CA 0.120 63.200 63.100 -0.033 0.000 0.761 479 P CB 0.101 31.772 31.700 -0.047 0.000 0.794 480 F N -0.921 118.958 119.950 -0.118 0.000 2.643 480 F HA 0.656 5.177 4.527 -0.010 0.000 0.314 480 F C -0.844 174.912 175.800 -0.074 0.000 1.096 480 F CA -0.981 56.966 58.000 -0.088 0.000 0.953 480 F CB 0.945 39.888 39.000 -0.096 0.000 1.345 480 F HN -0.056 nan 8.300 nan 0.000 0.468 481 T N 3.365 117.987 114.554 0.113 0.000 2.756 481 T HA 0.425 4.769 4.350 -0.010 0.000 0.290 481 T C -0.977 173.823 174.700 0.166 0.000 0.985 481 T CA -0.274 61.839 62.100 0.022 0.000 0.955 481 T CB 0.796 69.688 68.868 0.040 0.000 0.930 481 T HN 0.611 nan 8.240 nan 0.000 0.451 482 L N 5.793 127.063 121.223 0.078 0.000 2.295 482 L HA 0.348 4.682 4.340 -0.010 0.000 0.288 482 L C 0.798 177.772 176.870 0.173 0.000 1.079 482 L CA -0.050 54.912 54.840 0.204 0.000 0.830 482 L CB -0.228 41.915 42.059 0.140 0.000 1.200 482 L HN 0.721 nan 8.230 nan 0.000 0.438 483 S N 3.517 119.311 115.700 0.157 0.000 2.596 483 S HA 0.579 5.043 4.470 -0.010 0.000 0.260 483 S C 0.499 175.181 174.600 0.136 0.000 1.336 483 S CA -0.483 57.789 58.200 0.119 0.000 0.993 483 S CB 0.492 63.749 63.200 0.094 0.000 0.923 483 S HN 0.939 nan 8.310 nan 0.000 0.567 484 A N 0.461 123.347 122.820 0.110 0.000 2.548 484 A HA 0.492 4.806 4.320 -0.010 0.000 0.247 484 A C 1.534 179.190 177.584 0.121 0.000 1.067 484 A CA 0.027 52.138 52.037 0.122 0.000 0.757 484 A CB -1.587 17.464 19.000 0.086 0.000 0.996 484 A HN 2.392 nan 8.150 nan 0.000 0.504 485 G N 1.486 110.372 108.800 0.143 0.000 2.203 485 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.263 485 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.263 485 G C 0.140 175.112 174.900 0.120 0.000 1.012 485 G CA 0.677 45.860 45.100 0.137 0.000 0.749 485 G HN 1.201 nan 8.290 nan 0.000 0.512 486 E N -0.306 119.969 120.200 0.124 0.000 2.331 486 E HA 0.517 4.861 4.350 -0.010 0.000 0.272 486 E C -0.338 176.307 176.600 0.075 0.000 1.036 486 E CA -0.652 55.806 56.400 0.097 0.000 0.864 486 E CB 1.095 30.863 29.700 0.113 0.000 1.035 486 E HN 0.173 nan 8.360 nan 0.000 0.408 487 V N 2.994 122.918 119.914 0.016 0.000 2.525 487 V HA 0.656 4.770 4.120 -0.010 0.000 0.299 487 V C -0.622 175.370 176.094 -0.170 0.000 1.034 487 V CA -0.617 61.654 62.300 -0.049 0.000 0.863 487 V CB 1.285 33.091 31.823 -0.028 0.000 0.999 487 V HN 0.794 nan 8.190 nan 0.000 0.423 488 A N 4.379 126.982 122.820 -0.362 0.000 2.393 488 A HA 0.931 5.245 4.320 -0.010 0.000 0.306 488 A C -1.205 175.732 177.584 -1.078 0.000 1.050 488 A CA -0.612 51.012 52.037 -0.688 0.000 0.724 488 A CB 2.067 20.620 19.000 -0.746 0.000 1.248 488 A HN 0.681 nan 8.150 nan 0.000 0.424 489 V N 3.179 122.521 119.914 -0.953 0.000 2.483 489 V HA 0.509 4.623 4.120 -0.010 0.000 0.297 489 V C -1.041 174.661 176.094 -0.653 0.000 1.027 489 V CA -0.485 61.369 62.300 -0.742 0.000 0.855 489 V CB 1.135 32.740 31.823 -0.363 0.000 0.995 489 V HN 0.842 nan 8.190 nan 0.000 0.424 490 W N 4.147 125.376 121.300 -0.119 0.000 2.736 490 W HA 0.773 5.427 4.660 -0.010 0.000 0.335 490 W C -0.282 176.166 176.519 -0.120 0.000 1.059 490 W CA -0.705 56.578 57.345 -0.104 0.000 1.226 490 W CB 2.049 31.402 29.460 -0.178 0.000 1.416 490 W HN 0.689 nan 8.180 nan 0.000 0.505 491 Q N 1.085 120.989 119.800 0.173 0.000 2.482 491 Q HA 0.637 4.971 4.340 -0.010 0.000 0.286 491 Q C -2.179 173.974 176.000 0.255 0.000 1.007 491 Q CA -1.110 54.764 55.803 0.119 0.000 0.801 491 Q CB 3.199 31.977 28.738 0.067 0.000 1.455 491 Q HN 0.354 nan 8.270 nan 0.000 0.398 492 Y N 0.526 120.876 120.300 0.082 0.000 2.386 492 Y HA 0.623 5.167 4.550 -0.010 0.000 0.334 492 Y C -1.943 174.012 175.900 0.091 0.000 1.002 492 Y CA -0.941 57.248 58.100 0.148 0.000 1.068 492 Y CB 2.007 40.568 38.460 0.169 0.000 1.203 492 Y HN 0.626 nan 8.280 nan 0.000 0.443 493 V N 5.960 125.541 119.914 -0.554 0.000 2.334 493 V HA 0.295 4.409 4.120 -0.010 0.000 0.281 493 V C 0.224 175.908 176.094 -0.683 0.000 1.016 493 V CA -0.654 61.386 62.300 -0.432 0.000 0.832 493 V CB 1.243 32.944 31.823 -0.203 0.000 0.999 493 V HN 0.893 nan 8.190 nan 0.000 0.439 494 S N 3.387 118.784 115.700 -0.506 0.000 2.563 494 S HA 0.059 4.523 4.470 -0.010 0.000 0.284 494 S C 1.459 175.966 174.600 -0.154 0.000 1.331 494 S CA 0.264 58.292 58.200 -0.286 0.000 1.047 494 S CB 0.875 64.064 63.200 -0.019 0.000 0.859 494 S HN 0.876 nan 8.310 nan 0.000 0.514 495 S N 2.606 118.266 115.700 -0.066 0.000 2.404 495 S HA 0.100 4.564 4.470 -0.010 0.000 0.223 495 S C 0.906 175.500 174.600 -0.010 0.000 1.040 495 S CA -0.038 58.143 58.200 -0.032 0.000 0.957 495 S CB -0.080 63.122 63.200 0.003 0.000 0.826 495 S HN 0.544 nan 8.310 nan 0.000 0.491 496 S N 1.178 116.884 115.700 0.010 0.000 2.690 496 S HA 0.594 5.058 4.470 -0.010 0.000 0.291 496 S C -0.746 173.857 174.600 0.005 0.000 1.138 496 S CA -0.755 57.453 58.200 0.013 0.000 1.013 496 S CB 0.609 63.825 63.200 0.026 0.000 1.053 496 S HN 0.298 nan 8.310 nan 0.000 0.539 497 N N 0.533 119.233 118.700 -0.001 0.000 2.367 497 N HA 0.295 5.029 4.740 -0.010 0.000 0.278 497 N C -1.347 174.158 175.510 -0.008 0.000 1.117 497 N CA -0.373 52.664 53.050 -0.021 0.000 0.867 497 N CB 2.258 40.718 38.487 -0.045 0.000 1.649 497 N HN 0.654 nan 8.380 nan 0.000 0.479 498 S N 0.599 116.286 115.700 -0.022 0.000 2.672 498 S HA 0.635 5.099 4.470 -0.010 0.000 0.276 498 S C -2.747 171.860 174.600 0.013 0.000 1.207 498 S CA -1.207 56.998 58.200 0.009 0.000 1.002 498 S CB 1.331 64.531 63.200 -0.000 0.000 0.998 498 S HN 0.243 nan 8.310 nan 0.000 0.542 499 P HA 0.276 nan 4.420 nan 0.000 0.261 499 P C -1.232 176.145 177.300 0.127 0.000 1.203 499 P CA 0.254 63.473 63.100 0.198 0.000 0.767 499 P CB -0.095 31.748 31.700 0.238 0.000 0.785 500 L N 4.796 126.090 121.223 0.117 0.000 2.439 500 L HA 0.447 4.781 4.340 -0.010 0.000 0.270 500 L C -0.020 177.028 176.870 0.297 0.000 0.972 500 L CA -0.669 54.189 54.840 0.030 0.000 0.836 500 L CB 1.784 43.547 42.059 -0.492 0.000 1.255 500 L HN 0.230 nan 8.230 nan 0.000 0.404 501 I N 2.346 123.108 120.570 0.321 0.000 2.352 501 I HA 0.245 4.409 4.170 -0.010 0.000 0.290 501 I C 1.146 177.428 176.117 0.275 0.000 1.036 501 I CA 0.281 61.748 61.300 0.277 0.000 1.336 501 I CB 1.500 39.575 38.000 0.125 0.000 1.407 501 I HN 0.789 nan 8.210 nan 0.000 0.497 502 G N 5.035 113.791 108.800 -0.074 0.000 2.939 502 G HA2 0.068 4.022 3.960 -0.010 0.000 0.216 502 G HA3 0.068 4.022 3.960 -0.010 0.000 0.216 502 G C 0.285 174.952 174.900 -0.388 0.000 1.125 502 G CA 0.252 45.091 45.100 -0.436 0.000 0.766 502 G HN 0.615 nan 8.290 nan 0.000 0.541 503 H N -1.096 117.586 119.070 -0.646 0.000 3.068 503 H HA 0.451 5.000 4.556 -0.010 0.000 0.342 503 H C -2.117 172.755 175.328 -0.761 0.000 1.284 503 H CA -0.250 55.433 56.048 -0.608 0.000 1.181 503 H CB 2.313 31.887 29.762 -0.313 0.000 1.898 503 H HN -0.099 nan 8.280 nan 0.000 0.540 504 V N 2.102 121.300 119.914 -1.193 0.000 2.668 504 V HA 0.644 4.758 4.120 -0.010 0.000 0.304 504 V C 0.004 175.818 176.094 -0.468 0.000 1.071 504 V CA -0.305 61.592 62.300 -0.672 0.000 0.894 504 V CB 1.786 33.225 31.823 -0.639 0.000 1.008 504 V HN 0.897 nan 8.190 nan 0.000 0.425 505 G N 4.540 113.252 108.800 -0.146 0.000 2.746 505 G HA2 0.789 4.743 3.960 -0.010 0.000 0.297 505 G HA3 0.789 4.743 3.960 -0.010 0.000 0.297 505 G C -3.384 171.512 174.900 -0.007 0.000 1.426 505 G CA -1.252 43.835 45.100 -0.023 0.000 0.989 505 G HN 0.476 nan 8.290 nan 0.000 0.520 506 P HA 0.222 nan 4.420 nan 0.000 0.279 506 P C 0.903 178.141 177.300 -0.104 0.000 1.276 506 P CA -0.161 62.914 63.100 -0.042 0.000 0.801 506 P CB 1.363 33.041 31.700 -0.036 0.000 1.127 507 T N -4.079 110.359 114.554 -0.194 0.000 3.081 507 T HA 0.207 4.550 4.350 -0.010 0.000 0.250 507 T C 0.836 175.481 174.700 -0.092 0.000 1.100 507 T CA 0.314 62.259 62.100 -0.259 0.000 1.038 507 T CB -0.301 68.116 68.868 -0.751 0.000 0.962 507 T HN 0.309 nan 8.240 nan 0.000 0.516 508 M N 3.098 122.655 119.600 -0.072 0.000 2.018 508 M HA 0.399 4.873 4.480 -0.010 0.000 0.311 508 M C -1.070 175.217 176.300 -0.022 0.000 0.928 508 M CA -0.319 54.963 55.300 -0.029 0.000 0.911 508 M CB 1.326 33.891 32.600 -0.059 0.000 1.447 508 M HN 0.268 nan 8.290 nan 0.000 0.407 509 T N 1.456 116.016 114.554 0.010 0.000 2.762 509 T HA 0.732 5.076 4.350 -0.010 0.000 0.272 509 T C -0.924 173.771 174.700 -0.009 0.000 0.982 509 T CA -1.033 61.066 62.100 -0.000 0.000 1.013 509 T CB 2.014 70.894 68.868 0.020 0.000 1.309 509 T HN 0.577 nan 8.240 nan 0.000 0.572 510 K N -0.543 119.837 120.400 -0.032 0.000 2.546 510 K HA 0.654 4.968 4.320 -0.010 0.000 0.264 510 K C -0.974 175.573 176.600 -0.087 0.000 0.937 510 K CA -0.892 55.366 56.287 -0.048 0.000 0.833 510 K CB 2.455 34.933 32.500 -0.037 0.000 1.378 510 K HN 0.885 nan 8.250 nan 0.000 0.432 511 A N 0.666 123.418 122.820 -0.113 0.000 2.561 511 A HA 0.399 4.713 4.320 -0.010 0.000 0.234 511 A C 1.205 178.720 177.584 -0.114 0.000 1.055 511 A CA 1.614 53.558 52.037 -0.154 0.000 0.756 511 A CB -0.666 18.246 19.000 -0.146 0.000 0.986 511 A HN 1.038 nan 8.150 nan 0.000 0.505 512 G N 0.821 109.545 108.800 -0.127 0.000 2.234 512 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.235 512 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.235 512 G C 0.357 175.213 174.900 -0.074 0.000 0.997 512 G CA 0.550 45.597 45.100 -0.089 0.000 0.623 512 G HN 0.935 nan 8.290 nan 0.000 0.514 513 Q N 0.215 119.969 119.800 -0.077 0.000 2.316 513 Q HA 0.598 4.932 4.340 -0.010 0.000 0.215 513 Q C -0.356 175.618 176.000 -0.044 0.000 1.020 513 Q CA 0.229 56.000 55.803 -0.054 0.000 0.970 513 Q CB 0.882 29.593 28.738 -0.044 0.000 1.187 513 Q HN 0.196 nan 8.270 nan 0.000 0.546 514 T N 1.534 116.073 114.554 -0.026 0.000 2.829 514 T HA 0.597 4.941 4.350 -0.010 0.000 0.280 514 T C -0.411 174.292 174.700 0.004 0.000 0.999 514 T CA -0.553 61.542 62.100 -0.009 0.000 0.983 514 T CB 0.466 69.323 68.868 -0.018 0.000 0.968 514 T HN 0.437 nan 8.240 nan 0.000 0.446 515 I N -0.319 120.266 120.570 0.026 0.000 2.846 515 I HA 0.755 4.919 4.170 -0.010 0.000 0.307 515 I C -0.609 175.496 176.117 -0.020 0.000 1.053 515 I CA -0.986 60.322 61.300 0.013 0.000 1.050 515 I CB 2.454 40.480 38.000 0.043 0.000 1.239 515 I HN 0.359 nan 8.210 nan 0.000 0.439 516 T N 4.920 119.450 114.554 -0.040 0.000 2.772 516 T HA 0.591 4.935 4.350 -0.010 0.000 0.288 516 T C -0.320 174.318 174.700 -0.103 0.000 0.994 516 T CA -0.147 61.916 62.100 -0.062 0.000 0.951 516 T CB 0.978 69.825 68.868 -0.036 0.000 0.933 516 T HN 0.322 nan 8.240 nan 0.000 0.447 517 I N 3.836 124.312 120.570 -0.156 0.000 2.315 517 I HA 0.306 4.470 4.170 -0.010 0.000 0.291 517 I C -0.042 176.048 176.117 -0.045 0.000 1.006 517 I CA -0.221 60.955 61.300 -0.206 0.000 1.265 517 I CB 0.896 38.675 38.000 -0.367 0.000 1.387 517 I HN 0.498 nan 8.210 nan 0.000 0.475 518 D N 4.859 125.229 120.400 -0.050 0.000 2.350 518 D HA 0.798 5.432 4.640 -0.010 0.000 0.245 518 D C 0.250 176.444 176.300 -0.177 0.000 1.036 518 D CA -0.090 53.878 54.000 -0.052 0.000 0.848 518 D CB 2.230 42.942 40.800 -0.147 0.000 1.307 518 D HN 0.701 nan 8.370 nan 0.000 0.469 519 G N 0.974 109.577 108.800 -0.328 0.000 2.485 519 G HA2 0.319 4.273 3.960 -0.010 0.000 0.182 519 G HA3 0.319 4.273 3.960 -0.010 0.000 0.182 519 G C -1.318 173.252 174.900 -0.549 0.000 1.172 519 G CA -0.624 44.246 45.100 -0.383 0.000 0.996 519 G HN 0.292 nan 8.290 nan 0.000 0.496 520 R N -0.798 119.372 120.500 -0.549 0.000 2.740 520 R HA 0.589 4.923 4.340 -0.010 0.000 0.273 520 R C 0.436 176.494 176.300 -0.403 0.000 0.998 520 R CA -0.101 55.751 56.100 -0.414 0.000 0.900 520 R CB 1.453 31.717 30.300 -0.060 0.000 1.223 520 R HN 2.184 nan 8.270 nan 0.000 0.466 521 G N 1.183 109.845 108.800 -0.231 0.000 2.160 521 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.251 521 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.251 521 G C 0.337 175.340 174.900 0.173 0.000 1.008 521 G CA 0.190 45.275 45.100 -0.025 0.000 0.724 521 G HN 0.464 nan 8.290 nan 0.000 0.514 522 F N 0.813 120.808 119.950 0.075 0.000 2.234 522 F HA 0.357 4.878 4.527 -0.010 0.000 0.299 522 F C 2.066 178.149 175.800 0.472 0.000 1.087 522 F CA 1.474 59.566 58.000 0.154 0.000 1.340 522 F CB -0.783 38.099 39.000 -0.198 0.000 1.031 522 F HN 1.250 nan 8.300 nan 0.000 0.500 523 G N -0.568 108.535 108.800 0.505 0.000 2.661 523 G HA2 -0.112 3.841 3.960 -0.010 0.000 0.685 523 G HA3 -0.112 3.841 3.960 -0.010 0.000 0.685 523 G C 0.551 175.718 174.900 0.445 0.000 1.298 523 G CA -0.135 45.201 45.100 0.393 0.000 0.855 523 G HN 0.288 nan 8.290 nan 0.000 0.560 524 T N -3.150 111.543 114.554 0.230 0.000 3.014 524 T HA 0.417 4.761 4.350 -0.010 0.000 0.250 524 T C 1.323 176.071 174.700 0.080 0.000 1.060 524 T CA 1.607 63.821 62.100 0.190 0.000 1.040 524 T CB 0.117 69.047 68.868 0.103 0.000 0.971 524 T HN 1.926 nan 8.240 nan 0.000 0.497 525 T N 1.876 116.390 114.554 -0.066 0.000 2.795 525 T HA 0.557 4.901 4.350 -0.010 0.000 0.282 525 T C 0.138 174.461 174.700 -0.628 0.000 0.980 525 T CA -0.669 61.299 62.100 -0.220 0.000 1.012 525 T CB 1.262 70.035 68.868 -0.159 0.000 0.936 525 T HN 0.324 nan 8.240 nan 0.000 0.457 526 S N 2.758 118.040 115.700 -0.697 0.000 2.552 526 S HA 0.450 4.913 4.470 -0.010 0.000 0.289 526 S C 0.969 174.873 174.600 -1.160 0.000 1.304 526 S CA -0.358 57.121 58.200 -1.202 0.000 1.063 526 S CB 0.572 63.504 63.200 -0.447 0.000 0.848 526 S HN 1.157 nan 8.310 nan 0.000 0.499 527 G N 1.335 109.000 108.800 -1.891 0.000 3.434 527 G HA2 0.520 4.474 3.960 -0.010 0.000 0.197 527 G HA3 0.520 4.474 3.960 -0.010 0.000 0.197 527 G C -0.766 173.928 174.900 -0.344 0.000 1.559 527 G CA -0.473 44.100 45.100 -0.878 0.000 0.852 527 G HN 0.721 nan 8.290 nan 0.000 0.682 528 Q N -0.924 118.898 119.800 0.036 0.000 2.315 528 Q HA 0.547 4.881 4.340 -0.010 0.000 0.273 528 Q C -1.808 174.332 176.000 0.232 0.000 1.053 528 Q CA -0.522 55.371 55.803 0.151 0.000 0.817 528 Q CB 3.139 31.915 28.738 0.063 0.000 1.326 528 Q HN 0.268 nan 8.270 nan 0.000 0.423 529 V N 4.116 124.140 119.914 0.184 0.000 2.495 529 V HA 0.553 4.667 4.120 -0.010 0.000 0.298 529 V C -0.750 175.401 176.094 0.094 0.000 1.031 529 V CA -0.638 61.704 62.300 0.070 0.000 0.871 529 V CB 1.582 33.418 31.823 0.022 0.000 0.988 529 V HN 0.620 nan 8.190 nan 0.000 0.432 530 L N 4.673 125.893 121.223 -0.006 0.000 2.362 530 L HA 0.582 4.916 4.340 -0.010 0.000 0.275 530 L C -1.068 175.782 176.870 -0.033 0.000 0.998 530 L CA -0.223 54.664 54.840 0.078 0.000 0.820 530 L CB 1.843 43.948 42.059 0.077 0.000 1.270 530 L HN 0.447 nan 8.230 nan 0.000 0.415 531 F N 2.775 122.744 119.950 0.033 0.000 2.329 531 F HA 0.589 5.110 4.527 -0.010 0.000 0.362 531 F C 1.151 177.089 175.800 0.230 0.000 1.113 531 F CA 0.038 58.075 58.000 0.061 0.000 1.212 531 F CB 0.485 39.385 39.000 -0.167 0.000 1.509 531 F HN 0.743 nan 8.300 nan 0.000 0.546 532 G N 1.870 110.877 108.800 0.346 0.000 2.866 532 G HA2 -0.308 3.646 3.960 -0.010 0.000 0.274 532 G HA3 -0.308 3.646 3.960 -0.010 0.000 0.274 532 G C 0.810 175.816 174.900 0.176 0.000 1.413 532 G CA 0.195 45.467 45.100 0.288 0.000 0.997 532 G HN 0.773 nan 8.290 nan 0.000 0.559 533 S N -0.439 115.367 115.700 0.176 0.000 2.819 533 S HA 0.521 4.985 4.470 -0.010 0.000 0.249 533 S C 0.211 174.883 174.600 0.121 0.000 1.030 533 S CA 1.012 59.283 58.200 0.119 0.000 1.052 533 S CB 1.012 64.266 63.200 0.090 0.000 1.017 533 S HN 0.916 nan 8.310 nan 0.000 0.576 534 T N 3.194 117.844 114.554 0.159 0.000 2.767 534 T HA 0.708 5.052 4.350 -0.010 0.000 0.284 534 T C 0.157 174.952 174.700 0.157 0.000 0.973 534 T CA -0.314 61.861 62.100 0.124 0.000 0.996 534 T CB 1.367 70.287 68.868 0.087 0.000 0.927 534 T HN 0.468 nan 8.240 nan 0.000 0.456 535 A N 2.970 125.856 122.820 0.110 0.000 2.388 535 A HA 0.719 5.032 4.320 -0.010 0.000 0.257 535 A C 0.847 178.494 177.584 0.104 0.000 1.095 535 A CA -0.404 51.709 52.037 0.128 0.000 0.791 535 A CB 0.213 19.262 19.000 0.081 0.000 1.029 535 A HN 0.930 nan 8.150 nan 0.000 0.489 536 G N -0.045 108.862 108.800 0.178 0.000 2.613 536 G HA2 0.540 4.494 3.960 -0.010 0.000 0.303 536 G HA3 0.540 4.494 3.960 -0.010 0.000 0.303 536 G C -0.395 174.545 174.900 0.067 0.000 1.312 536 G CA -0.358 44.785 45.100 0.072 0.000 1.036 536 G HN 0.676 nan 8.290 nan 0.000 0.513 537 T N 1.609 116.177 114.554 0.023 0.000 2.744 537 T HA 0.306 4.649 4.350 -0.010 0.000 0.291 537 T C 0.278 175.016 174.700 0.062 0.000 0.957 537 T CA -0.284 61.834 62.100 0.030 0.000 1.002 537 T CB 0.882 69.747 68.868 -0.005 0.000 0.919 537 T HN 0.155 nan 8.240 nan 0.000 0.468 538 I N 4.540 125.163 120.570 0.088 0.000 2.517 538 I HA 0.036 4.200 4.170 -0.010 0.000 0.285 538 I C 1.352 177.519 176.117 0.084 0.000 1.106 538 I CA 0.042 61.417 61.300 0.124 0.000 1.402 538 I CB 0.581 38.694 38.000 0.188 0.000 1.399 538 I HN 0.464 nan 8.210 nan 0.000 0.535 539 V N 4.549 124.505 119.914 0.071 0.000 2.825 539 V HA 0.066 4.180 4.120 -0.010 0.000 0.246 539 V C 0.750 176.878 176.094 0.057 0.000 1.068 539 V CA 0.955 63.281 62.300 0.044 0.000 1.088 539 V CB 0.313 32.149 31.823 0.021 0.000 0.733 539 V HN 0.901 nan 8.190 nan 0.000 0.468 540 S N -0.685 115.066 115.700 0.086 0.000 2.583 540 S HA 0.332 4.796 4.470 -0.010 0.000 0.294 540 S C -2.193 172.507 174.600 0.168 0.000 1.121 540 S CA -0.700 57.564 58.200 0.107 0.000 0.910 540 S CB 1.281 64.513 63.200 0.054 0.000 1.102 540 S HN 0.290 nan 8.310 nan 0.000 0.451 541 W N 4.741 126.046 121.300 0.008 0.000 2.538 541 W HA 0.656 5.310 4.660 -0.010 0.000 0.322 541 W C -1.661 174.888 176.519 0.051 0.000 1.028 541 W CA -0.349 57.009 57.345 0.022 0.000 1.228 541 W CB 1.819 31.283 29.460 0.007 0.000 1.356 541 W HN 0.874 nan 8.180 nan 0.000 0.452 542 D N 2.458 122.917 120.400 0.098 0.000 2.581 542 D HA 0.081 4.715 4.640 -0.010 0.000 0.232 542 D C 0.521 176.903 176.300 0.137 0.000 1.143 542 D CA -0.297 53.805 54.000 0.171 0.000 0.881 542 D CB 2.253 43.100 40.800 0.079 0.000 1.500 542 D HN 0.436 nan 8.370 nan 0.000 0.458 543 D N -0.508 119.983 120.400 0.151 0.000 2.133 543 D HA -0.175 4.459 4.640 -0.010 0.000 0.195 543 D C 1.532 177.725 176.300 -0.179 0.000 0.997 543 D CA 2.627 56.675 54.000 0.080 0.000 0.840 543 D CB 0.453 41.279 40.800 0.044 0.000 0.947 543 D HN 0.446 nan 8.370 nan 0.000 0.452 544 T N -3.455 111.003 114.554 -0.160 0.000 3.015 544 T HA 0.160 4.504 4.350 -0.010 0.000 0.250 544 T C 0.663 175.264 174.700 -0.165 0.000 1.057 544 T CA -0.336 61.592 62.100 -0.287 0.000 1.066 544 T CB 0.505 69.287 68.868 -0.142 0.000 0.959 544 T HN 0.111 nan 8.240 nan 0.000 0.488 545 E N 0.236 120.446 120.200 0.017 0.000 2.331 545 E HA 0.589 4.933 4.350 -0.010 0.000 0.275 545 E C -2.068 174.509 176.600 -0.039 0.000 0.895 545 E CA -0.837 55.594 56.400 0.053 0.000 0.753 545 E CB 2.650 32.337 29.700 -0.021 0.000 1.216 545 E HN 0.032 nan 8.360 nan 0.000 0.434 546 V N 3.670 123.488 119.914 -0.159 0.000 2.686 546 V HA 0.427 4.541 4.120 -0.010 0.000 0.306 546 V C -0.756 175.225 176.094 -0.188 0.000 1.065 546 V CA -0.862 61.236 62.300 -0.337 0.000 0.894 546 V CB 2.042 33.372 31.823 -0.821 0.000 1.004 546 V HN 0.607 nan 8.190 nan 0.000 0.424 547 K N 2.664 123.007 120.400 -0.093 0.000 2.244 547 K HA 0.831 5.145 4.320 -0.010 0.000 0.260 547 K C -1.344 175.253 176.600 -0.005 0.000 0.951 547 K CA -0.592 55.668 56.287 -0.044 0.000 0.826 547 K CB 2.465 34.952 32.500 -0.021 0.000 1.108 547 K HN 0.426 nan 8.250 nan 0.000 0.433 548 V N 2.461 122.386 119.914 0.018 0.000 3.049 548 V HA 0.390 4.504 4.120 -0.010 0.000 0.309 548 V C -1.547 174.587 176.094 0.067 0.000 1.148 548 V CA -0.899 61.444 62.300 0.071 0.000 0.990 548 V CB 2.242 34.147 31.823 0.136 0.000 1.039 548 V HN 0.663 nan 8.190 nan 0.000 0.430 549 K N 2.961 123.378 120.400 0.029 0.000 2.183 549 K HA 0.614 4.928 4.320 -0.010 0.000 0.274 549 K C -0.878 175.627 176.600 -0.158 0.000 1.009 549 K CA -0.467 55.795 56.287 -0.042 0.000 0.888 549 K CB 1.658 34.128 32.500 -0.050 0.000 1.078 549 K HN 0.598 nan 8.250 nan 0.000 0.459 550 V N 7.402 127.167 119.914 -0.250 0.000 2.450 550 V HA 0.063 4.177 4.120 -0.010 0.000 0.281 550 V C -1.706 174.063 176.094 -0.541 0.000 1.019 550 V CA -1.288 60.650 62.300 -0.603 0.000 1.062 550 V CB -0.099 31.479 31.823 -0.408 0.000 0.979 550 V HN 0.802 nan 8.190 nan 0.000 0.477 551 P HA 0.062 nan 4.420 nan 0.000 0.270 551 P C -0.063 177.034 177.300 -0.339 0.000 1.223 551 P CA -0.212 62.640 63.100 -0.414 0.000 0.785 551 P CB 0.611 32.077 31.700 -0.391 0.000 0.923 552 S N 0.586 116.164 115.700 -0.204 0.000 3.530 552 S HA 0.243 4.707 4.470 -0.010 0.000 0.279 552 S C 0.523 175.048 174.600 -0.124 0.000 1.280 552 S CA -0.562 57.550 58.200 -0.146 0.000 0.946 552 S CB -1.280 61.866 63.200 -0.090 0.000 1.501 552 S HN 0.272 nan 8.310 nan 0.000 0.498 553 V N 1.115 120.927 119.914 -0.171 0.000 3.093 553 V HA 0.600 4.714 4.120 -0.010 0.000 0.320 553 V C 0.543 176.634 176.094 -0.006 0.000 1.093 553 V CA -1.068 61.169 62.300 -0.105 0.000 1.016 553 V CB 0.768 32.429 31.823 -0.271 0.000 1.096 553 V HN 0.346 nan 8.190 nan 0.000 0.452 554 T N 3.601 118.226 114.554 0.118 0.000 2.867 554 T HA 0.245 4.589 4.350 -0.010 0.000 0.297 554 T C -2.281 172.552 174.700 0.222 0.000 0.989 554 T CA 0.042 62.231 62.100 0.149 0.000 1.159 554 T CB 0.214 69.178 68.868 0.160 0.000 0.928 554 T HN 0.711 nan 8.240 nan 0.000 0.538 555 P HA 0.341 nan 4.420 nan 0.000 0.266 555 P C 0.455 177.889 177.300 0.223 0.000 1.186 555 P CA 0.598 63.794 63.100 0.161 0.000 0.767 555 P CB 0.362 32.118 31.700 0.093 0.000 0.820 556 G N 0.893 109.851 108.800 0.262 0.000 2.362 556 G HA2 0.060 4.014 3.960 -0.010 0.000 0.288 556 G HA3 0.060 4.014 3.960 -0.010 0.000 0.288 556 G C -1.611 173.448 174.900 0.264 0.000 1.305 556 G CA -0.923 44.293 45.100 0.193 0.000 0.910 556 G HN 0.391 nan 8.290 nan 0.000 0.518 557 K N -0.175 120.287 120.400 0.103 0.000 2.249 557 K HA 0.554 4.867 4.320 -0.010 0.000 0.280 557 K C -1.299 175.296 176.600 -0.009 0.000 1.033 557 K CA -0.059 56.304 56.287 0.126 0.000 0.946 557 K CB 1.175 33.712 32.500 0.063 0.000 1.005 557 K HN 0.418 nan 8.250 nan 0.000 0.469 558 Y N 0.654 121.020 120.300 0.111 0.000 2.536 558 Y HA 0.247 4.791 4.550 -0.010 0.000 0.347 558 Y C -0.201 175.743 175.900 0.074 0.000 1.000 558 Y CA -1.125 57.040 58.100 0.109 0.000 1.051 558 Y CB 1.859 40.429 38.460 0.184 0.000 1.259 558 Y HN 0.512 nan 8.280 nan 0.000 0.468 559 N N 2.298 121.097 118.700 0.165 0.000 2.425 559 N HA 0.369 5.103 4.740 -0.010 0.000 0.268 559 N C -1.087 174.455 175.510 0.054 0.000 0.991 559 N CA -0.435 52.670 53.050 0.092 0.000 0.931 559 N CB 0.960 39.473 38.487 0.044 0.000 1.130 559 N HN 0.345 nan 8.380 nan 0.000 0.493 560 I N 1.000 121.574 120.570 0.007 0.000 2.440 560 I HA 0.373 4.537 4.170 -0.010 0.000 0.294 560 I C 0.792 176.870 176.117 -0.065 0.000 0.995 560 I CA -0.619 60.599 61.300 -0.136 0.000 1.306 560 I CB 0.426 38.283 38.000 -0.238 0.000 1.407 560 I HN 0.515 nan 8.210 nan 0.000 0.501 561 S N 6.375 122.012 115.700 -0.105 0.000 2.556 561 S HA 0.830 5.294 4.470 -0.010 0.000 0.271 561 S C -0.977 173.570 174.600 -0.087 0.000 1.135 561 S CA -0.870 57.298 58.200 -0.053 0.000 0.858 561 S CB 2.457 65.655 63.200 -0.003 0.000 1.114 561 S HN 0.620 nan 8.310 nan 0.000 0.468 562 L N 0.637 121.819 121.223 -0.069 0.000 2.401 562 L HA 0.754 5.088 4.340 -0.010 0.000 0.266 562 L C -1.569 175.338 176.870 0.062 0.000 0.991 562 L CA -0.651 54.151 54.840 -0.063 0.000 0.818 562 L CB 1.909 43.778 42.059 -0.317 0.000 1.321 562 L HN 0.851 nan 8.230 nan 0.000 0.413 563 K N 2.698 123.189 120.400 0.152 0.000 2.413 563 K HA 0.406 4.720 4.320 -0.010 0.000 0.257 563 K C -0.385 176.329 176.600 0.189 0.000 0.946 563 K CA -0.583 55.787 56.287 0.138 0.000 0.823 563 K CB 1.885 34.430 32.500 0.074 0.000 1.109 563 K HN 0.752 nan 8.250 nan 0.000 0.427 564 T N -0.958 113.704 114.554 0.180 0.000 2.802 564 T HA -0.034 4.310 4.350 -0.010 0.000 0.305 564 T C 1.486 176.165 174.700 -0.034 0.000 1.053 564 T CA -0.058 62.131 62.100 0.148 0.000 1.058 564 T CB 1.179 70.149 68.868 0.171 0.000 0.988 564 T HN 0.552 nan 8.240 nan 0.000 0.539 565 S N 0.199 115.817 115.700 -0.137 0.000 2.469 565 S HA -0.103 4.361 4.470 -0.010 0.000 0.238 565 S C 1.675 176.233 174.600 -0.070 0.000 0.998 565 S CA 0.774 58.880 58.200 -0.157 0.000 0.957 565 S CB -1.012 62.069 63.200 -0.198 0.000 0.764 565 S HN 0.875 nan 8.310 nan 0.000 0.514 566 S N -0.075 115.610 115.700 -0.025 0.000 2.634 566 S HA 0.535 4.999 4.470 -0.010 0.000 0.221 566 S C 1.429 176.031 174.600 0.005 0.000 0.952 566 S CA 0.041 58.237 58.200 -0.006 0.000 0.930 566 S CB -0.269 62.938 63.200 0.012 0.000 0.780 566 S HN 1.320 nan 8.310 nan 0.000 0.498 567 G N 1.003 109.805 108.800 0.003 0.000 2.148 567 G HA2 -0.165 3.789 3.960 -0.010 0.000 0.254 567 G HA3 -0.165 3.789 3.960 -0.010 0.000 0.254 567 G C 0.207 175.126 174.900 0.033 0.000 0.981 567 G CA -0.205 44.903 45.100 0.014 0.000 0.670 567 G HN 1.198 nan 8.290 nan 0.000 0.528 568 A N 0.496 123.345 122.820 0.049 0.000 2.404 568 A HA 0.647 4.961 4.320 -0.010 0.000 0.273 568 A C 0.731 178.362 177.584 0.077 0.000 1.144 568 A CA 1.041 53.115 52.037 0.063 0.000 0.806 568 A CB 0.353 19.399 19.000 0.078 0.000 1.080 568 A HN 0.684 nan 8.150 nan 0.000 0.509 569 T N 2.504 117.094 114.554 0.061 0.000 2.837 569 T HA 0.483 4.827 4.350 -0.010 0.000 0.285 569 T C 0.994 175.732 174.700 0.063 0.000 0.984 569 T CA 0.099 62.235 62.100 0.060 0.000 1.049 569 T CB 1.131 70.025 68.868 0.044 0.000 0.947 569 T HN 0.967 nan 8.240 nan 0.000 0.472 570 S N 3.138 118.878 115.700 0.066 0.000 2.646 570 S HA 0.402 4.866 4.470 -0.010 0.000 0.273 570 S C 0.239 174.873 174.600 0.057 0.000 1.168 570 S CA -0.959 57.285 58.200 0.074 0.000 1.013 570 S CB 0.300 63.552 63.200 0.087 0.000 1.098 570 S HN 0.783 nan 8.310 nan 0.000 0.544 571 N N 0.129 118.869 118.700 0.068 0.000 2.463 571 N HA 0.295 5.029 4.740 -0.010 0.000 0.270 571 N C -0.314 175.245 175.510 0.082 0.000 1.205 571 N CA -0.318 52.773 53.050 0.068 0.000 0.974 571 N CB 0.330 38.865 38.487 0.081 0.000 1.197 571 N HN 0.847 nan 8.380 nan 0.000 0.504 572 T N -2.796 111.803 114.554 0.075 0.000 2.928 572 T HA 0.329 4.673 4.350 -0.010 0.000 0.284 572 T C -0.905 173.875 174.700 0.132 0.000 1.008 572 T CA -0.611 61.537 62.100 0.081 0.000 1.057 572 T CB 0.579 69.475 68.868 0.046 0.000 1.018 572 T HN 0.503 nan 8.240 nan 0.000 0.493 573 Y N 3.319 123.620 120.300 0.002 0.000 2.376 573 Y HA 0.361 4.905 4.550 -0.010 0.000 0.326 573 Y C 0.095 176.014 175.900 0.032 0.000 0.970 573 Y CA -1.037 57.077 58.100 0.023 0.000 1.248 573 Y CB 0.873 39.334 38.460 0.002 0.000 1.117 573 Y HN 0.789 nan 8.280 nan 0.000 0.476 574 N N 3.827 122.474 118.700 -0.088 0.000 2.447 574 N HA 0.218 4.952 4.740 -0.010 0.000 0.271 574 N C -0.794 174.732 175.510 0.026 0.000 1.226 574 N CA -0.499 52.539 53.050 -0.020 0.000 0.980 574 N CB 0.580 39.032 38.487 -0.058 0.000 1.206 574 N HN 0.672 nan 8.380 nan 0.000 0.558 575 N N -0.935 117.804 118.700 0.065 0.000 2.783 575 N HA -0.165 4.569 4.740 -0.010 0.000 0.247 575 N C -1.074 174.624 175.510 0.313 0.000 1.089 575 N CA 0.396 53.517 53.050 0.119 0.000 0.690 575 N CB -1.424 37.042 38.487 -0.034 0.000 0.991 575 N HN 0.515 nan 8.380 nan 0.000 0.552 576 I N 1.208 121.954 120.570 0.292 0.000 2.371 576 I HA 0.084 4.248 4.170 -0.010 0.000 0.290 576 I C 0.798 177.065 176.117 0.251 0.000 1.028 576 I CA -0.212 61.252 61.300 0.273 0.000 1.345 576 I CB 0.669 38.803 38.000 0.224 0.000 1.407 576 I HN 0.026 nan 8.210 nan 0.000 0.501 577 N N 7.255 126.070 118.700 0.191 0.000 2.415 577 N HA 0.319 5.053 4.740 -0.010 0.000 0.246 577 N C -0.844 174.748 175.510 0.138 0.000 1.078 577 N CA -0.143 53.005 53.050 0.163 0.000 0.942 577 N CB 0.300 38.857 38.487 0.117 0.000 1.140 577 N HN 0.375 nan 8.380 nan 0.000 0.501 578 I N 4.626 125.303 120.570 0.178 0.000 2.297 578 I HA 0.205 4.369 4.170 -0.010 0.000 0.291 578 I C 0.271 176.441 176.117 0.089 0.000 1.033 578 I CA -0.473 60.891 61.300 0.107 0.000 1.253 578 I CB 0.687 38.727 38.000 0.067 0.000 1.396 578 I HN 0.252 nan 8.210 nan 0.000 0.476 579 L N 5.147 126.398 121.223 0.046 0.000 2.454 579 L HA 0.335 4.668 4.340 -0.010 0.000 0.256 579 L C 1.534 178.422 176.870 0.029 0.000 1.136 579 L CA -0.306 54.557 54.840 0.040 0.000 0.804 579 L CB 0.610 42.681 42.059 0.021 0.000 1.181 579 L HN 0.551 nan 8.230 nan 0.000 0.469 580 T N -0.478 114.097 114.554 0.034 0.000 2.857 580 T HA 0.147 4.490 4.350 -0.010 0.000 0.266 580 T C 0.586 175.296 174.700 0.016 0.000 1.048 580 T CA 0.967 63.085 62.100 0.029 0.000 1.139 580 T CB 0.005 68.896 68.868 0.039 0.000 0.874 580 T HN 0.863 nan 8.240 nan 0.000 0.455 581 G N 0.323 109.131 108.800 0.014 0.000 2.427 581 G HA2 0.377 4.330 3.960 -0.010 0.000 0.306 581 G HA3 0.377 4.330 3.960 -0.010 0.000 0.306 581 G C -1.808 173.094 174.900 0.003 0.000 1.280 581 G CA -1.068 44.035 45.100 0.006 0.000 0.837 581 G HN 0.012 nan 8.290 nan 0.000 0.482 582 N N 1.247 119.947 118.700 0.000 0.000 2.412 582 N HA 0.208 4.942 4.740 -0.010 0.000 0.254 582 N C 0.156 175.668 175.510 0.005 0.000 1.232 582 N CA 0.150 53.198 53.050 -0.004 0.000 0.880 582 N CB 0.517 39.004 38.487 -0.001 0.000 1.076 582 N HN 0.346 nan 8.380 nan 0.000 0.458 583 Q N 1.414 121.210 119.800 -0.007 0.000 2.299 583 Q HA 0.442 4.775 4.340 -0.010 0.000 0.246 583 Q C -0.075 175.937 176.000 0.020 0.000 0.935 583 Q CA -0.063 55.742 55.803 0.004 0.000 0.887 583 Q CB 1.621 30.343 28.738 -0.028 0.000 1.223 583 Q HN 0.441 nan 8.270 nan 0.000 0.439 584 I N 0.533 121.136 120.570 0.055 0.000 2.722 584 I HA 0.169 4.333 4.170 -0.010 0.000 0.295 584 I C -0.657 175.535 176.117 0.125 0.000 1.161 584 I CA -0.715 60.636 61.300 0.084 0.000 1.032 584 I CB 2.071 40.128 38.000 0.095 0.000 1.244 584 I HN 0.576 nan 8.210 nan 0.000 0.421 585 C N 6.814 126.206 119.300 0.154 0.000 2.265 585 C HA 0.707 5.161 4.460 -0.010 0.000 0.332 585 C C 0.029 175.148 174.990 0.215 0.000 1.248 585 C CA -0.088 59.057 59.018 0.211 0.000 1.727 585 C CB -0.261 27.652 27.740 0.288 0.000 2.348 585 C HN 0.486 nan 8.230 nan 0.000 0.519 586 V N 7.058 127.110 119.914 0.230 0.000 2.555 586 V HA 0.530 4.644 4.120 -0.010 0.000 0.302 586 V C 0.022 176.203 176.094 0.144 0.000 1.038 586 V CA -0.674 61.698 62.300 0.120 0.000 0.887 586 V CB 1.813 33.632 31.823 -0.007 0.000 0.991 586 V HN 0.807 nan 8.190 nan 0.000 0.434 587 R N 3.289 123.813 120.500 0.041 0.000 2.202 587 R HA 0.458 4.792 4.340 -0.010 0.000 0.334 587 R C -1.488 174.806 176.300 -0.010 0.000 1.036 587 R CA -0.334 55.856 56.100 0.151 0.000 0.878 587 R CB 0.376 30.787 30.300 0.184 0.000 1.067 587 R HN 0.514 nan 8.270 nan 0.000 0.457 588 F N 4.201 124.212 119.950 0.103 0.000 2.411 588 F HA 0.326 4.848 4.527 -0.009 0.000 0.350 588 F C -0.070 175.807 175.800 0.127 0.000 1.114 588 F CA -0.457 57.593 58.000 0.084 0.000 1.135 588 F CB 1.699 40.778 39.000 0.130 0.000 1.120 588 F HN 0.103 nan 8.300 nan 0.000 0.495 589 V N 4.356 124.343 119.914 0.123 0.000 2.656 589 V HA 0.610 4.724 4.120 -0.010 0.000 0.307 589 V C -0.928 175.061 176.094 -0.175 0.000 1.051 589 V CA -0.959 61.294 62.300 -0.078 0.000 0.893 589 V CB 2.045 33.661 31.823 -0.345 0.000 0.999 589 V HN 0.493 nan 8.190 nan 0.000 0.426 590 V N 4.698 124.444 119.914 -0.280 0.000 2.525 590 V HA 0.588 4.702 4.120 -0.010 0.000 0.299 590 V C -0.717 175.310 176.094 -0.110 0.000 1.034 590 V CA -0.425 61.672 62.300 -0.339 0.000 0.863 590 V CB 1.913 33.212 31.823 -0.874 0.000 0.999 590 V HN 0.953 nan 8.190 nan 0.000 0.423 591 N N 4.882 123.554 118.700 -0.047 0.000 2.492 591 N HA 0.441 5.175 4.740 -0.010 0.000 0.289 591 N C 0.132 175.668 175.510 0.043 0.000 1.133 591 N CA -0.229 52.816 53.050 -0.009 0.000 0.961 591 N CB 0.943 39.424 38.487 -0.010 0.000 1.186 591 N HN 0.772 nan 8.380 nan 0.000 0.493 592 N N -1.222 117.474 118.700 -0.008 0.000 2.747 592 N HA -0.183 4.551 4.740 -0.010 0.000 0.249 592 N C -0.850 174.607 175.510 -0.088 0.000 1.107 592 N CA 0.623 53.657 53.050 -0.026 0.000 0.707 592 N CB -1.423 37.093 38.487 0.049 0.000 1.054 592 N HN 0.649 nan 8.380 nan 0.000 0.555 593 A N 0.310 123.053 122.820 -0.127 0.000 2.910 593 A HA 0.497 4.811 4.320 -0.010 0.000 0.316 593 A C 0.473 177.895 177.584 -0.272 0.000 1.493 593 A CA -0.337 51.470 52.037 -0.384 0.000 1.150 593 A CB 0.178 18.964 19.000 -0.356 0.000 1.159 593 A HN 0.225 nan 8.150 nan 0.000 0.526 594 S N 1.520 117.036 115.700 -0.307 0.000 2.537 594 S HA 0.642 5.106 4.470 -0.010 0.000 0.275 594 S C 0.325 174.905 174.600 -0.032 0.000 1.272 594 S CA -0.270 57.875 58.200 -0.091 0.000 1.050 594 S CB 1.087 64.253 63.200 -0.058 0.000 0.961 594 S HN 0.874 nan 8.310 nan 0.000 0.496 595 T N -1.368 113.313 114.554 0.212 0.000 2.916 595 T HA 0.697 5.041 4.350 -0.010 0.000 0.292 595 T C 0.370 175.142 174.700 0.121 0.000 1.055 595 T CA -0.904 61.255 62.100 0.098 0.000 1.009 595 T CB 0.918 69.846 68.868 0.100 0.000 1.118 595 T HN 0.760 nan 8.240 nan 0.000 0.497 596 V N -0.027 119.927 119.914 0.067 0.000 3.489 596 V HA 0.464 4.577 4.120 -0.010 0.000 0.297 596 V C 0.281 176.431 176.094 0.093 0.000 1.071 596 V CA -1.246 61.108 62.300 0.089 0.000 1.074 596 V CB -0.213 31.656 31.823 0.077 0.000 1.188 596 V HN 0.887 nan 8.190 nan 0.000 0.458 597 Y N 1.415 121.728 120.300 0.021 0.000 2.632 597 Y HA 0.441 4.985 4.550 -0.010 0.000 0.329 597 Y C 1.305 177.219 175.900 0.022 0.000 1.174 597 Y CA 1.034 59.141 58.100 0.011 0.000 1.469 597 Y CB -0.034 38.427 38.460 0.002 0.000 1.242 597 Y HN 1.479 nan 8.280 nan 0.000 0.540 598 G N 3.967 112.201 108.800 -0.943 0.000 2.143 598 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.248 598 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.248 598 G C -0.074 174.688 174.900 -0.229 0.000 0.991 598 G CA 0.208 44.903 45.100 -0.677 0.000 0.689 598 G HN 0.745 nan 8.290 nan 0.000 0.522 599 E N 0.212 120.335 120.200 -0.129 0.000 2.183 599 E HA 0.506 4.850 4.350 -0.010 0.000 0.271 599 E C -0.327 176.269 176.600 -0.008 0.000 0.919 599 E CA -0.884 55.492 56.400 -0.040 0.000 0.781 599 E CB 0.668 30.352 29.700 -0.027 0.000 1.140 599 E HN 0.267 nan 8.360 nan 0.000 0.402 600 N N 1.735 120.425 118.700 -0.017 0.000 2.381 600 N HA 0.378 5.112 4.740 -0.010 0.000 0.294 600 N C -1.238 174.021 175.510 -0.418 0.000 1.216 600 N CA -0.560 52.373 53.050 -0.194 0.000 0.803 600 N CB 2.118 40.524 38.487 -0.136 0.000 1.372 600 N HN 0.163 nan 8.380 nan 0.000 0.500 601 V N 1.957 121.225 119.914 -1.076 0.000 2.435 601 V HA 0.443 4.557 4.120 -0.010 0.000 0.290 601 V C -1.034 174.729 176.094 -0.550 0.000 1.030 601 V CA -0.364 61.457 62.300 -0.799 0.000 0.881 601 V CB 0.453 31.470 31.823 -1.344 0.000 0.983 601 V HN 0.514 nan 8.190 nan 0.000 0.445 602 Y N 3.727 123.900 120.300 -0.212 0.000 2.633 602 Y HA 0.736 5.281 4.550 -0.010 0.000 0.339 602 Y C -0.312 175.556 175.900 -0.054 0.000 1.045 602 Y CA -1.268 56.727 58.100 -0.175 0.000 1.098 602 Y CB 1.838 40.161 38.460 -0.229 0.000 1.296 602 Y HN 0.521 nan 8.280 nan 0.000 0.494 603 L N 1.182 122.392 121.223 -0.022 0.000 2.333 603 L HA 0.776 5.110 4.340 -0.010 0.000 0.280 603 L C -0.468 176.213 176.870 -0.314 0.000 1.004 603 L CA 0.070 54.740 54.840 -0.284 0.000 0.820 603 L CB 1.594 43.392 42.059 -0.434 0.000 1.247 603 L HN 0.678 nan 8.230 nan 0.000 0.416 604 T N 2.978 117.321 114.554 -0.352 0.000 2.916 604 T HA 0.964 5.308 4.350 -0.010 0.000 0.292 604 T C -0.432 173.920 174.700 -0.579 0.000 1.055 604 T CA 0.057 61.945 62.100 -0.352 0.000 1.009 604 T CB 1.448 70.190 68.868 -0.210 0.000 1.118 604 T HN 1.089 nan 8.240 nan 0.000 0.497 605 G N 2.066 110.355 108.800 -0.851 0.000 2.428 605 G HA2 0.243 4.197 3.960 -0.010 0.000 0.304 605 G HA3 0.243 4.197 3.960 -0.010 0.000 0.304 605 G C 0.244 174.446 174.900 -1.163 0.000 1.303 605 G CA -0.415 43.959 45.100 -1.210 0.000 0.825 605 G HN 0.611 nan 8.290 nan 0.000 0.484 606 N N -1.463 116.851 118.700 -0.642 0.000 2.132 606 N HA -0.140 4.594 4.740 -0.010 0.000 0.191 606 N C 1.376 176.838 175.510 -0.080 0.000 1.015 606 N CA 1.979 54.935 53.050 -0.157 0.000 0.864 606 N CB -0.123 38.412 38.487 0.079 0.000 1.006 606 N HN 0.804 nan 8.380 nan 0.000 0.430 607 V N -4.199 115.654 119.914 -0.102 0.000 3.193 607 V HA 0.740 4.854 4.120 -0.010 0.000 0.320 607 V C 1.206 177.274 176.094 -0.043 0.000 1.112 607 V CA -0.361 61.921 62.300 -0.030 0.000 1.026 607 V CB 1.078 32.906 31.823 0.009 0.000 1.128 607 V HN -0.029 nan 8.190 nan 0.000 0.452 608 A N -0.529 122.296 122.820 0.008 0.000 1.930 608 A HA -0.058 4.255 4.320 -0.010 0.000 0.217 608 A C 1.744 179.338 177.584 0.016 0.000 1.175 608 A CA 1.722 53.772 52.037 0.022 0.000 0.627 608 A CB -0.833 18.201 19.000 0.057 0.000 0.815 608 A HN 1.004 nan 8.150 nan 0.000 0.443 609 E N -0.950 119.262 120.200 0.020 0.000 2.333 609 E HA -0.056 4.288 4.350 -0.010 0.000 0.198 609 E C 0.968 177.564 176.600 -0.007 0.000 1.007 609 E CA 0.506 56.926 56.400 0.035 0.000 0.845 609 E CB -0.017 29.713 29.700 0.050 0.000 0.766 609 E HN 0.410 nan 8.360 nan 0.000 0.507 610 L N -1.542 119.634 121.223 -0.078 0.000 2.693 610 L HA 0.340 4.674 4.340 -0.010 0.000 0.235 610 L C 1.285 178.050 176.870 -0.175 0.000 1.127 610 L CA 0.796 55.531 54.840 -0.176 0.000 0.914 610 L CB 0.501 42.393 42.059 -0.278 0.000 1.193 610 L HN 0.192 nan 8.230 nan 0.000 0.502 611 G N -0.427 108.315 108.800 -0.097 0.000 2.175 611 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.244 611 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.244 611 G C 0.591 175.458 174.900 -0.056 0.000 0.982 611 G CA 0.079 45.142 45.100 -0.062 0.000 0.641 611 G HN 0.212 nan 8.290 nan 0.000 0.527 612 N N -0.930 117.698 118.700 -0.121 0.000 2.714 612 N HA -0.226 4.508 4.740 -0.010 0.000 0.252 612 N C 0.881 176.445 175.510 0.091 0.000 1.014 612 N CA 1.900 54.908 53.050 -0.069 0.000 0.735 612 N CB -1.591 36.926 38.487 0.052 0.000 0.924 612 N HN 1.277 nan 8.380 nan 0.000 0.540 613 W N -2.923 118.427 121.300 0.084 0.000 2.589 613 W HA -0.251 4.402 4.660 -0.010 0.000 0.272 613 W C 0.346 176.950 176.519 0.142 0.000 1.060 613 W CA 0.365 57.801 57.345 0.150 0.000 0.533 613 W CB -1.425 28.133 29.460 0.164 0.000 2.084 613 W HN 0.254 nan 8.180 nan 0.000 1.371 614 D N 0.861 121.383 120.400 0.204 0.000 2.393 614 D HA 0.163 4.797 4.640 -0.010 0.000 0.232 614 D C 1.559 177.888 176.300 0.048 0.000 1.192 614 D CA 1.069 55.148 54.000 0.131 0.000 0.882 614 D CB 0.838 41.680 40.800 0.070 0.000 1.038 614 D HN 0.142 nan 8.370 nan 0.000 0.499 615 T N -0.071 114.515 114.554 0.053 0.000 2.946 615 T HA -0.214 4.130 4.350 -0.010 0.000 0.271 615 T C 1.766 176.367 174.700 -0.164 0.000 1.104 615 T CA 1.410 63.446 62.100 -0.106 0.000 1.114 615 T CB -0.186 68.598 68.868 -0.140 0.000 0.867 615 T HN 0.285 nan 8.240 nan 0.000 0.513 616 S N 1.442 117.089 115.700 -0.088 0.000 2.436 616 S HA 0.083 4.547 4.470 -0.010 0.000 0.228 616 S C 1.373 175.918 174.600 -0.093 0.000 1.014 616 S CA -0.007 58.132 58.200 -0.101 0.000 0.950 616 S CB -0.284 62.886 63.200 -0.051 0.000 0.784 616 S HN 0.642 nan 8.310 nan 0.000 0.504 617 K N 1.672 122.035 120.400 -0.061 0.000 2.699 617 K HA 0.554 4.867 4.320 -0.010 0.000 0.210 617 K C -0.078 176.490 176.600 -0.052 0.000 1.076 617 K CA -0.075 56.194 56.287 -0.031 0.000 1.109 617 K CB 0.936 33.441 32.500 0.008 0.000 0.862 617 K HN 0.405 nan 8.250 nan 0.000 0.470 618 A N 0.783 123.538 122.820 -0.108 0.000 2.351 618 A HA 0.358 4.672 4.320 -0.010 0.000 0.257 618 A C -0.151 177.407 177.584 -0.044 0.000 1.087 618 A CA -0.533 51.438 52.037 -0.110 0.000 0.798 618 A CB 0.083 18.977 19.000 -0.177 0.000 1.033 618 A HN 0.280 nan 8.150 nan 0.000 0.488 619 I N 1.923 122.438 120.570 -0.092 0.000 2.436 619 I HA 0.484 4.648 4.170 -0.010 0.000 0.289 619 I C 1.022 176.946 176.117 -0.321 0.000 1.083 619 I CA 1.932 63.127 61.300 -0.175 0.000 1.372 619 I CB 0.245 38.137 38.000 -0.179 0.000 1.408 619 I HN 0.978 nan 8.210 nan 0.000 0.516 620 G N 6.384 114.894 108.800 -0.484 0.000 2.345 620 G HA2 0.243 4.197 3.960 -0.010 0.000 0.285 620 G HA3 0.243 4.197 3.960 -0.010 0.000 0.285 620 G C -3.174 171.399 174.900 -0.545 0.000 1.297 620 G CA -0.958 43.640 45.100 -0.837 0.000 0.875 620 G HN 0.318 nan 8.290 nan 0.000 0.506 621 P HA 0.428 nan 4.420 nan 0.000 0.268 621 P C 0.272 177.228 177.300 -0.574 0.000 1.205 621 P CA -0.050 62.482 63.100 -0.947 0.000 0.771 621 P CB 0.429 31.883 31.700 -0.410 0.000 0.858 622 M N 1.654 120.963 119.600 -0.486 0.000 2.198 622 M HA 0.207 4.681 4.480 -0.010 0.000 0.315 622 M C 0.266 176.748 176.300 0.304 0.000 1.134 622 M CA 0.236 55.414 55.300 -0.204 0.000 1.171 622 M CB 0.069 32.688 32.600 0.032 0.000 1.413 622 M HN 0.184 nan 8.290 nan 0.000 0.467 623 F N 1.406 121.411 119.950 0.091 0.000 2.378 623 F HA 0.245 4.766 4.527 -0.011 0.000 0.319 623 F C 0.854 176.439 175.800 -0.358 0.000 1.155 623 F CA -0.961 56.902 58.000 -0.230 0.000 1.157 623 F CB 0.249 38.919 39.000 -0.549 0.000 1.252 623 F HN 0.668 nan 8.300 nan 0.000 0.550 624 N N -1.427 117.206 118.700 -0.112 0.000 2.381 624 N HA 0.058 4.792 4.740 -0.010 0.000 0.248 624 N C -0.498 174.945 175.510 -0.111 0.000 1.430 624 N CA -0.153 52.768 53.050 -0.216 0.000 0.993 624 N CB -0.313 37.635 38.487 -0.899 0.000 1.352 624 N HN 0.637 nan 8.380 nan 0.000 0.520 625 Q N -0.519 119.260 119.800 -0.034 0.000 2.618 625 Q HA 0.301 4.635 4.340 -0.010 0.000 0.209 625 Q C 1.113 177.026 176.000 -0.145 0.000 0.797 625 Q CA 0.432 56.175 55.803 -0.099 0.000 0.888 625 Q CB 0.579 29.232 28.738 -0.141 0.000 1.244 625 Q HN 0.073 nan 8.270 nan 0.000 0.626 626 V N 1.047 120.829 119.914 -0.220 0.000 2.251 626 V HA -0.202 3.912 4.120 -0.010 0.000 0.230 626 V C 2.220 177.885 176.094 -0.714 0.000 1.032 626 V CA 1.650 63.645 62.300 -0.508 0.000 0.997 626 V CB -0.851 30.596 31.823 -0.628 0.000 0.643 626 V HN 0.138 nan 8.190 nan 0.000 0.462 627 V N -1.474 117.879 119.914 -0.935 0.000 2.282 627 V HA -0.207 3.907 4.120 -0.010 0.000 0.249 627 V C 0.739 176.251 176.094 -0.971 0.000 1.057 627 V CA 1.806 63.460 62.300 -1.076 0.000 1.032 627 V CB -0.736 30.236 31.823 -1.419 0.000 0.645 627 V HN 0.548 nan 8.190 nan 0.000 0.447 628 Y N -1.672 118.318 120.300 -0.518 0.000 2.477 628 Y HA 0.660 5.204 4.550 -0.010 0.000 0.347 628 Y C -0.091 175.762 175.900 -0.079 0.000 0.981 628 Y CA -1.208 56.757 58.100 -0.226 0.000 1.033 628 Y CB 1.607 39.971 38.460 -0.160 0.000 1.245 628 Y HN 0.019 nan 8.280 nan 0.000 0.455 629 Q N 1.045 120.888 119.800 0.072 0.000 2.235 629 Q HA 0.299 4.633 4.340 -0.010 0.000 0.256 629 Q C -1.179 174.818 176.000 -0.006 0.000 0.951 629 Q CA -0.923 54.889 55.803 0.014 0.000 0.890 629 Q CB 1.270 30.009 28.738 0.001 0.000 1.279 629 Q HN 0.607 nan 8.270 nan 0.000 0.444 630 Y N 3.821 123.994 120.300 -0.212 0.000 2.788 630 Y HA 0.030 4.573 4.550 -0.010 0.000 0.341 630 Y C -1.354 174.486 175.900 -0.100 0.000 1.258 630 Y CA -0.881 57.060 58.100 -0.266 0.000 1.503 630 Y CB 0.670 38.943 38.460 -0.310 0.000 1.325 630 Y HN 0.571 nan 8.280 nan 0.000 0.614 631 P HA 0.015 nan 4.420 nan 0.000 0.255 631 P C -0.418 176.687 177.300 -0.325 0.000 1.427 631 P CA 0.117 62.551 63.100 -1.109 0.000 0.863 631 P CB -0.333 30.761 31.700 -1.010 0.000 1.444 632 T N -0.760 113.681 114.554 -0.189 0.000 2.799 632 T HA 0.434 4.777 4.350 -0.010 0.000 0.286 632 T C -1.189 173.511 174.700 0.000 0.000 0.973 632 T CA -0.441 61.646 62.100 -0.022 0.000 1.035 632 T CB 0.602 69.444 68.868 -0.044 0.000 0.932 632 T HN -0.076 nan 8.240 nan 0.000 0.469 633 W N 4.289 125.552 121.300 -0.062 0.000 2.706 633 W HA 0.664 5.318 4.660 -0.010 0.000 0.346 633 W C -0.784 175.766 176.519 0.052 0.000 1.071 633 W CA -0.849 56.502 57.345 0.009 0.000 1.206 633 W CB 1.046 30.451 29.460 -0.091 0.000 1.413 633 W HN 0.788 nan 8.180 nan 0.000 0.542 634 Y N -0.196 120.257 120.300 0.255 0.000 2.597 634 Y HA 0.779 5.324 4.550 -0.009 0.000 0.340 634 Y C -2.098 174.021 175.900 0.365 0.000 1.097 634 Y CA -2.497 55.733 58.100 0.216 0.000 1.037 634 Y CB 1.513 40.077 38.460 0.173 0.000 1.305 634 Y HN 0.458 nan 8.280 nan 0.000 0.463 635 Y N 0.952 121.367 120.300 0.192 0.000 2.480 635 Y HA 0.362 4.906 4.550 -0.010 0.000 0.329 635 Y C -1.732 174.337 175.900 0.282 0.000 1.127 635 Y CA -1.411 56.724 58.100 0.059 0.000 1.037 635 Y CB 1.818 40.239 38.460 -0.066 0.000 1.320 635 Y HN 0.763 nan 8.280 nan 0.000 0.446 636 D N 4.112 124.513 120.400 0.002 0.000 2.347 636 D HA 0.468 5.102 4.640 -0.010 0.000 0.235 636 D C -0.815 175.635 176.300 0.250 0.000 1.149 636 D CA 0.186 54.313 54.000 0.211 0.000 0.850 636 D CB 1.483 42.430 40.800 0.244 0.000 1.061 636 D HN 0.164 nan 8.370 nan 0.000 0.487 637 V N 1.262 121.400 119.914 0.374 0.000 2.680 637 V HA 0.348 4.462 4.120 -0.010 0.000 0.309 637 V C 0.343 176.616 176.094 0.298 0.000 1.052 637 V CA -0.907 61.600 62.300 0.346 0.000 0.908 637 V CB 2.165 34.136 31.823 0.247 0.000 1.001 637 V HN 0.441 nan 8.190 nan 0.000 0.431 638 S N 3.080 118.917 115.700 0.227 0.000 2.489 638 S HA 0.677 5.141 4.470 -0.010 0.000 0.277 638 S C -0.515 174.172 174.600 0.146 0.000 1.230 638 S CA -0.426 57.863 58.200 0.149 0.000 1.053 638 S CB 0.393 63.629 63.200 0.060 0.000 0.955 638 S HN 0.818 nan 8.310 nan 0.000 0.488 639 V N 3.248 123.251 119.914 0.148 0.000 3.078 639 V HA 0.713 4.827 4.120 -0.010 0.000 0.311 639 V C -2.909 173.246 176.094 0.102 0.000 1.138 639 V CA -2.941 59.442 62.300 0.138 0.000 1.007 639 V CB 1.371 33.323 31.823 0.215 0.000 1.045 639 V HN 0.616 nan 8.190 nan 0.000 0.432 640 P HA 0.284 nan 4.420 nan 0.000 0.267 640 P C -0.041 177.294 177.300 0.059 0.000 1.209 640 P CA 0.449 63.584 63.100 0.058 0.000 0.763 640 P CB 0.350 32.081 31.700 0.051 0.000 0.816 641 A N 3.770 126.617 122.820 0.044 0.000 2.498 641 A HA 0.430 4.744 4.320 -0.010 0.000 0.239 641 A C 1.526 179.123 177.584 0.021 0.000 1.068 641 A CA 0.492 52.550 52.037 0.035 0.000 0.766 641 A CB -1.203 17.814 19.000 0.028 0.000 1.003 641 A HN 0.877 nan 8.150 nan 0.000 0.497 642 G N 1.996 110.800 108.800 0.005 0.000 2.283 642 G HA2 -0.174 3.780 3.960 -0.010 0.000 0.280 642 G HA3 -0.174 3.780 3.960 -0.010 0.000 0.280 642 G C 0.281 175.177 174.900 -0.006 0.000 1.029 642 G CA 0.731 45.825 45.100 -0.011 0.000 0.840 642 G HN 1.237 nan 8.290 nan 0.000 0.505 643 T N 0.507 115.064 114.554 0.005 0.000 2.855 643 T HA 0.584 4.928 4.350 -0.010 0.000 0.281 643 T C 0.250 174.968 174.700 0.030 0.000 1.007 643 T CA -0.109 62.006 62.100 0.026 0.000 1.009 643 T CB 1.732 70.631 68.868 0.051 0.000 0.983 643 T HN 0.174 nan 8.240 nan 0.000 0.455 644 T N 3.977 118.559 114.554 0.046 0.000 2.728 644 T HA 0.503 4.847 4.350 -0.010 0.000 0.296 644 T C 0.428 175.214 174.700 0.142 0.000 0.940 644 T CA -0.485 61.659 62.100 0.074 0.000 1.013 644 T CB -0.548 68.356 68.868 0.060 0.000 0.912 644 T HN 0.556 nan 8.240 nan 0.000 0.484 645 I N 0.943 121.654 120.570 0.235 0.000 2.562 645 I HA 0.635 4.799 4.170 -0.010 0.000 0.301 645 I C -0.365 175.990 176.117 0.398 0.000 1.003 645 I CA -1.089 60.390 61.300 0.298 0.000 1.127 645 I CB 1.609 39.809 38.000 0.334 0.000 1.304 645 I HN 0.343 nan 8.210 nan 0.000 0.446 646 Q N 4.526 124.512 119.800 0.310 0.000 2.282 646 Q HA 0.680 5.014 4.340 -0.010 0.000 0.260 646 Q C -1.411 174.756 176.000 0.277 0.000 0.964 646 Q CA -0.620 55.341 55.803 0.262 0.000 0.880 646 Q CB 2.160 31.077 28.738 0.298 0.000 1.286 646 Q HN 0.691 nan 8.270 nan 0.000 0.445 647 F N -0.844 119.199 119.950 0.155 0.000 2.745 647 F HA 0.765 5.286 4.527 -0.010 0.000 0.316 647 F C -1.325 174.563 175.800 0.146 0.000 1.155 647 F CA -1.156 56.809 58.000 -0.058 0.000 0.937 647 F CB 1.591 40.474 39.000 -0.195 0.000 1.361 647 F HN 0.242 nan 8.300 nan 0.000 0.472 648 K N 0.362 120.866 120.400 0.174 0.000 2.575 648 K HA 0.602 4.916 4.320 -0.010 0.000 0.279 648 K C -2.123 174.426 176.600 -0.085 0.000 0.969 648 K CA -0.638 55.765 56.287 0.194 0.000 0.868 648 K CB 2.571 35.318 32.500 0.412 0.000 1.457 648 K HN 0.559 nan 8.250 nan 0.000 0.426 649 F N 2.506 122.536 119.950 0.133 0.000 2.483 649 F HA 0.612 5.133 4.527 -0.010 0.000 0.329 649 F C 0.425 176.247 175.800 0.036 0.000 1.064 649 F CA -0.719 57.341 58.000 0.100 0.000 0.986 649 F CB 1.200 40.346 39.000 0.243 0.000 1.218 649 F HN 0.311 nan 8.300 nan 0.000 0.484 650 I N -1.353 119.399 120.570 0.303 0.000 3.095 650 I HA 0.606 4.770 4.170 -0.010 0.000 0.310 650 I C -1.791 174.454 176.117 0.213 0.000 1.196 650 I CA -1.237 60.174 61.300 0.185 0.000 0.985 650 I CB 2.719 40.501 38.000 -0.362 0.000 1.250 650 I HN 0.442 nan 8.210 nan 0.000 0.446 651 K N 3.393 123.875 120.400 0.138 0.000 2.307 651 K HA 0.570 4.884 4.320 -0.010 0.000 0.263 651 K C -1.040 175.544 176.600 -0.027 0.000 0.973 651 K CA -0.757 55.515 56.287 -0.024 0.000 0.846 651 K CB 2.277 34.701 32.500 -0.125 0.000 1.100 651 K HN 0.470 nan 8.250 nan 0.000 0.438 652 K N 1.375 121.773 120.400 -0.003 0.000 2.350 652 K HA 0.305 4.619 4.320 -0.010 0.000 0.241 652 K C 0.048 176.640 176.600 -0.013 0.000 0.994 652 K CA -0.628 55.612 56.287 -0.079 0.000 0.839 652 K CB 2.001 34.296 32.500 -0.343 0.000 1.244 652 K HN 0.693 nan 8.250 nan 0.000 0.443 653 N N -0.927 117.747 118.700 -0.042 0.000 3.296 653 N HA 0.074 4.808 4.740 -0.010 0.000 0.266 653 N C 0.708 176.200 175.510 -0.030 0.000 0.984 653 N CA 0.586 53.624 53.050 -0.020 0.000 1.228 653 N CB 1.205 39.685 38.487 -0.012 0.000 1.239 653 N HN 0.614 nan 8.380 nan 0.000 1.043 654 G N -0.219 108.562 108.800 -0.032 0.000 4.276 654 G HA2 0.067 4.021 3.960 -0.010 0.000 0.178 654 G HA3 0.067 4.021 3.960 -0.010 0.000 0.178 654 G C -0.513 174.375 174.900 -0.020 0.000 0.785 654 G CA -0.234 44.848 45.100 -0.030 0.000 0.853 654 G HN 0.347 nan 8.290 nan 0.000 0.428 655 N N 0.981 119.676 118.700 -0.009 0.000 2.646 655 N HA 0.430 5.164 4.740 -0.010 0.000 0.296 655 N C -1.366 174.151 175.510 0.011 0.000 1.886 655 N CA 0.297 53.348 53.050 0.002 0.000 0.855 655 N CB 1.341 39.834 38.487 0.008 0.000 1.336 655 N HN 0.080 nan 8.380 nan 0.000 0.496 656 T N 0.463 115.021 114.554 0.007 0.000 3.792 656 T HA 0.286 4.630 4.350 -0.010 0.000 0.438 656 T C -1.589 173.118 174.700 0.011 0.000 1.442 656 T CA -0.415 61.699 62.100 0.024 0.000 1.117 656 T CB 0.645 69.530 68.868 0.028 0.000 1.411 656 T HN 0.019 nan 8.240 nan 0.000 0.453 657 I N 3.725 124.322 120.570 0.045 0.000 2.448 657 I HA 0.301 4.465 4.170 -0.010 0.000 0.281 657 I C -0.001 176.181 176.117 0.108 0.000 1.027 657 I CA -0.531 60.776 61.300 0.013 0.000 1.111 657 I CB 2.011 40.015 38.000 0.007 0.000 1.236 657 I HN 0.512 nan 8.210 nan 0.000 0.452 658 T N 5.229 119.838 114.554 0.091 0.000 2.733 658 T HA 0.292 4.636 4.350 -0.010 0.000 0.294 658 T C -0.468 174.392 174.700 0.266 0.000 0.956 658 T CA -0.221 62.015 62.100 0.226 0.000 0.987 658 T CB 0.313 69.317 68.868 0.226 0.000 0.920 658 T HN 0.252 nan 8.240 nan 0.000 0.470 659 W N 1.962 123.356 121.300 0.157 0.000 2.283 659 W HA 0.392 5.046 4.660 -0.010 0.000 0.341 659 W C 0.959 177.468 176.519 -0.017 0.000 1.206 659 W CA -0.903 56.494 57.345 0.088 0.000 1.294 659 W CB 0.421 29.890 29.460 0.015 0.000 1.154 659 W HN 0.574 nan 8.180 nan 0.000 0.613 660 E N 0.489 120.669 120.200 -0.032 0.000 2.390 660 E HA 0.358 4.702 4.350 -0.010 0.000 0.261 660 E C 0.609 177.112 176.600 -0.161 0.000 1.076 660 E CA -0.059 56.027 56.400 -0.524 0.000 0.905 660 E CB 0.590 29.925 29.700 -0.608 0.000 0.984 660 E HN 0.573 nan 8.360 nan 0.000 0.427 661 G N 1.151 109.830 108.800 -0.202 0.000 2.532 661 G HA2 0.531 4.485 3.960 -0.010 0.000 0.291 661 G HA3 0.531 4.485 3.960 -0.010 0.000 0.291 661 G C 0.277 175.092 174.900 -0.141 0.000 1.349 661 G CA -0.095 44.947 45.100 -0.098 0.000 1.038 661 G HN 0.889 nan 8.290 nan 0.000 0.518 662 G N -0.905 107.829 108.800 -0.111 0.000 2.601 662 G HA2 0.067 4.021 3.960 -0.010 0.000 0.261 662 G HA3 0.067 4.021 3.960 -0.010 0.000 0.261 662 G C 0.329 175.133 174.900 -0.160 0.000 1.289 662 G CA 0.329 45.353 45.100 -0.128 0.000 0.920 662 G HN 1.796 nan 8.290 nan 0.000 0.571 663 S N 0.642 116.234 115.700 -0.179 0.000 2.617 663 S HA 0.582 5.045 4.470 -0.010 0.000 0.283 663 S C 0.294 174.737 174.600 -0.261 0.000 1.189 663 S CA -0.799 57.293 58.200 -0.181 0.000 1.036 663 S CB 1.287 64.406 63.200 -0.134 0.000 1.014 663 S HN 0.812 nan 8.310 nan 0.000 0.522 664 N N 2.244 120.837 118.700 -0.179 0.000 2.353 664 N HA -0.012 4.721 4.740 -0.010 0.000 0.248 664 N C -0.062 175.259 175.510 -0.316 0.000 1.240 664 N CA 0.512 53.467 53.050 -0.158 0.000 0.862 664 N CB -0.003 38.518 38.487 0.056 0.000 1.086 664 N HN 0.616 nan 8.380 nan 0.000 0.453 665 H N 0.594 119.408 119.070 -0.427 0.000 2.562 665 H HA 0.233 4.783 4.556 -0.010 0.000 0.352 665 H C 0.126 175.085 175.328 -0.615 0.000 1.125 665 H CA 0.337 56.031 56.048 -0.589 0.000 1.379 665 H CB 0.830 30.007 29.762 -0.975 0.000 1.464 665 H HN 0.341 nan 8.280 nan 0.000 0.563 666 T N 2.241 116.760 114.554 -0.057 0.000 2.887 666 T HA 0.399 4.743 4.350 -0.010 0.000 0.288 666 T C -1.209 173.752 174.700 0.434 0.000 1.021 666 T CA -0.674 61.523 62.100 0.161 0.000 1.000 666 T CB 1.544 70.485 68.868 0.121 0.000 1.034 666 T HN 0.531 nan 8.240 nan 0.000 0.467 667 Y N 0.440 120.945 120.300 0.342 0.000 2.521 667 Y HA 0.421 4.965 4.550 -0.011 0.000 0.328 667 Y C -1.312 174.708 175.900 0.200 0.000 1.151 667 Y CA -0.693 57.580 58.100 0.288 0.000 1.054 667 Y CB 1.537 40.225 38.460 0.380 0.000 1.338 667 Y HN 0.618 nan 8.280 nan 0.000 0.453 668 T N 5.553 119.789 114.554 -0.531 0.000 2.801 668 T HA 0.409 4.753 4.350 -0.010 0.000 0.306 668 T C -0.694 173.591 174.700 -0.692 0.000 1.020 668 T CA -0.494 61.364 62.100 -0.404 0.000 0.948 668 T CB 0.402 69.141 68.868 -0.215 0.000 0.962 668 T HN 0.507 nan 8.240 nan 0.000 0.465 669 V N 6.840 126.541 119.914 -0.355 0.000 2.720 669 V HA 0.064 4.178 4.120 -0.010 0.000 0.307 669 V C -1.845 174.174 176.094 -0.124 0.000 1.071 669 V CA -1.170 61.037 62.300 -0.155 0.000 1.199 669 V CB -0.238 31.622 31.823 0.062 0.000 0.900 669 V HN 0.651 nan 8.190 nan 0.000 0.494 670 P HA 0.181 nan 4.420 nan 0.000 0.272 670 P C 0.545 177.851 177.300 0.011 0.000 1.223 670 P CA 0.023 63.114 63.100 -0.015 0.000 0.784 670 P CB 0.687 32.412 31.700 0.042 0.000 0.923 671 S N 0.456 116.160 115.700 0.007 0.000 2.377 671 S HA -0.096 4.368 4.470 -0.010 0.000 0.223 671 S C 1.620 176.235 174.600 0.025 0.000 1.030 671 S CA 1.674 59.883 58.200 0.014 0.000 0.970 671 S CB -0.414 62.791 63.200 0.008 0.000 0.830 671 S HN 0.683 nan 8.310 nan 0.000 0.473 672 S N 0.667 116.386 115.700 0.032 0.000 2.731 672 S HA 0.207 4.671 4.470 -0.010 0.000 0.244 672 S C 0.909 175.543 174.600 0.056 0.000 1.084 672 S CA 0.169 58.392 58.200 0.039 0.000 0.877 672 S CB -0.214 63.005 63.200 0.033 0.000 0.798 672 S HN 0.439 nan 8.310 nan 0.000 0.496 673 S N 2.261 117.999 115.700 0.063 0.000 2.722 673 S HA 0.605 5.069 4.470 -0.010 0.000 0.292 673 S C 0.266 174.928 174.600 0.102 0.000 1.135 673 S CA -0.022 58.228 58.200 0.082 0.000 1.003 673 S CB 0.742 63.987 63.200 0.076 0.000 1.067 673 S HN 0.667 nan 8.310 nan 0.000 0.546 674 T N -0.847 113.781 114.554 0.122 0.000 2.855 674 T HA 0.557 4.901 4.350 -0.010 0.000 0.314 674 T C 0.551 175.326 174.700 0.126 0.000 1.077 674 T CA -0.128 62.058 62.100 0.143 0.000 1.095 674 T CB 0.078 69.043 68.868 0.161 0.000 0.987 674 T HN 1.172 nan 8.240 nan 0.000 0.546 675 G N -0.237 108.641 108.800 0.130 0.000 2.680 675 G HA2 0.647 4.601 3.960 -0.010 0.000 0.290 675 G HA3 0.647 4.601 3.960 -0.010 0.000 0.290 675 G C -1.294 173.626 174.900 0.033 0.000 1.355 675 G CA -0.923 44.252 45.100 0.126 0.000 0.903 675 G HN 0.867 nan 8.290 nan 0.000 0.474 676 T N -0.091 114.448 114.554 -0.026 0.000 2.971 676 T HA 0.538 4.882 4.350 -0.010 0.000 0.304 676 T C -0.733 173.784 174.700 -0.305 0.000 1.038 676 T CA -0.340 61.673 62.100 -0.145 0.000 1.007 676 T CB 1.656 70.513 68.868 -0.019 0.000 1.055 676 T HN 0.647 nan 8.240 nan 0.000 0.451 677 V N 3.614 123.207 119.914 -0.535 0.000 2.495 677 V HA 0.680 4.794 4.120 -0.010 0.000 0.298 677 V C -0.505 175.442 176.094 -0.245 0.000 1.031 677 V CA -0.932 61.039 62.300 -0.548 0.000 0.871 677 V CB 1.576 32.797 31.823 -1.003 0.000 0.988 677 V HN 0.824 nan 8.190 nan 0.000 0.432 678 I N 5.160 125.663 120.570 -0.112 0.000 2.466 678 I HA 0.768 4.932 4.170 -0.010 0.000 0.289 678 I C -0.388 175.727 176.117 -0.004 0.000 1.026 678 I CA -0.849 60.411 61.300 -0.067 0.000 1.078 678 I CB 2.019 39.977 38.000 -0.069 0.000 1.249 678 I HN 0.622 nan 8.210 nan 0.000 0.429 679 V N 2.186 122.097 119.914 -0.004 0.000 3.182 679 V HA 0.689 4.803 4.120 -0.010 0.000 0.308 679 V C -1.204 174.905 176.094 0.025 0.000 1.240 679 V CA -0.757 61.555 62.300 0.020 0.000 1.063 679 V CB 2.330 34.099 31.823 -0.089 0.000 1.076 679 V HN 0.653 nan 8.190 nan 0.000 0.446 680 N N 1.085 119.847 118.700 0.104 0.000 2.321 680 N HA 0.353 5.087 4.740 -0.010 0.000 0.299 680 N C -0.950 174.707 175.510 0.245 0.000 1.048 680 N CA -0.412 52.723 53.050 0.142 0.000 0.836 680 N CB 1.695 40.258 38.487 0.127 0.000 1.269 680 N HN 0.993 nan 8.380 nan 0.000 0.486 681 W N 2.795 124.135 121.300 0.067 0.000 2.385 681 W HA -0.008 4.645 4.660 -0.011 0.000 0.336 681 W C -0.750 175.854 176.519 0.141 0.000 1.351 681 W CA 0.298 57.714 57.345 0.119 0.000 1.295 681 W CB 0.243 29.728 29.460 0.042 0.000 1.239 681 W HN 0.450 nan 8.180 nan 0.000 0.565 682 Q N 4.910 124.573 119.800 -0.229 0.000 2.296 682 Q HA 0.084 4.418 4.340 -0.010 0.000 0.257 682 Q C 0.515 176.421 176.000 -0.157 0.000 0.942 682 Q CA -0.613 55.111 55.803 -0.133 0.000 0.939 682 Q CB 1.673 30.318 28.738 -0.154 0.000 1.198 682 Q HN 0.388 nan 8.270 nan 0.000 0.429 683 Q N 0.000 119.846 119.800 0.077 0.000 2.315 683 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 683 Q CA 0.000 55.896 55.803 0.156 0.000 1.022 683 Q CB 0.000 28.836 28.738 0.164 0.000 1.108 683 Q HN 0.000 nan 8.270 nan 0.000 0.481