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 3bmw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASDTAVSNVV NYSTDVIYQI VTDRFVDGNT SNNPTGDLYD PTHTSLKKYF DATA SEQUENCE GGDWQGIINK INDGYLTGMG VTAIWIPQPV 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 0.000 177.560 177.584 -0.039 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 2 S N 0.882 116.553 115.700 -0.050 0.000 2.645 2 S HA 0.441 4.906 4.470 -0.008 0.000 0.266 2 S C 0.922 175.483 174.600 -0.065 0.000 1.258 2 S CA 0.258 58.425 58.200 -0.055 0.000 0.990 2 S CB 0.768 63.933 63.200 -0.059 0.000 0.967 2 S HN 1.026 nan 8.310 nan 0.000 0.556 3 D N 0.504 120.869 120.400 -0.059 0.000 2.221 3 D HA -0.178 4.457 4.640 -0.008 0.000 0.204 3 D C 1.562 177.806 176.300 -0.092 0.000 0.982 3 D CA 1.822 55.790 54.000 -0.053 0.000 0.857 3 D CB -1.189 39.613 40.800 0.004 0.000 0.934 3 D HN 0.705 nan 8.370 nan 0.000 0.475 4 T N -2.808 111.684 114.554 -0.104 0.000 3.100 4 T HA 0.449 4.795 4.350 -0.008 0.000 0.253 4 T C 1.057 175.668 174.700 -0.149 0.000 1.118 4 T CA -0.004 62.012 62.100 -0.140 0.000 1.058 4 T CB -0.136 68.654 68.868 -0.129 0.000 0.953 4 T HN 0.346 nan 8.240 nan 0.000 0.515 5 A N 1.164 123.906 122.820 -0.131 0.000 2.445 5 A HA 0.491 4.806 4.320 -0.008 0.000 0.242 5 A C 1.659 179.143 177.584 -0.167 0.000 1.075 5 A CA -0.269 51.690 52.037 -0.130 0.000 0.777 5 A CB 0.293 19.230 19.000 -0.107 0.000 1.013 5 A HN 0.249 nan 8.150 nan 0.000 0.493 6 V N 2.366 122.182 119.914 -0.164 0.000 2.720 6 V HA -0.176 3.939 4.120 -0.008 0.000 0.256 6 V C 2.268 178.217 176.094 -0.242 0.000 1.082 6 V CA 2.900 65.080 62.300 -0.199 0.000 1.101 6 V CB -0.594 31.133 31.823 -0.161 0.000 0.693 6 V HN 1.138 nan 8.190 nan 0.000 0.479 7 S N -0.107 115.469 115.700 -0.206 0.000 2.562 7 S HA 0.019 4.484 4.470 -0.008 0.000 0.221 7 S C 1.099 175.617 174.600 -0.137 0.000 0.975 7 S CA 0.429 58.516 58.200 -0.188 0.000 0.918 7 S CB -0.618 62.494 63.200 -0.147 0.000 0.772 7 S HN 0.625 nan 8.310 nan 0.000 0.531 8 N N 2.648 121.260 118.700 -0.146 0.000 2.605 8 N HA 0.134 4.869 4.740 -0.008 0.000 0.258 8 N C 0.569 176.002 175.510 -0.130 0.000 1.156 8 N CA -0.089 52.889 53.050 -0.120 0.000 1.008 8 N CB 0.906 39.315 38.487 -0.130 0.000 1.354 8 N HN 0.296 nan 8.380 nan 0.000 0.509 9 V N 1.412 121.305 119.914 -0.036 0.000 3.596 9 V HA 0.093 4.208 4.120 -0.008 0.000 0.289 9 V C 1.131 177.375 176.094 0.249 0.000 1.336 9 V CA 0.562 62.913 62.300 0.085 0.000 1.137 9 V CB -0.422 31.476 31.823 0.124 0.000 0.966 9 V HN 0.361 nan 8.190 nan 0.000 0.428 10 V N -2.403 117.604 119.914 0.156 0.000 3.578 10 V HA 0.508 4.623 4.120 -0.008 0.000 0.290 10 V C 0.413 176.643 176.094 0.226 0.000 1.376 10 V CA 0.421 62.868 62.300 0.244 0.000 1.083 10 V CB -0.543 31.378 31.823 0.163 0.000 0.911 10 V HN 0.557 nan 8.190 nan 0.000 0.433 11 N N -0.097 118.595 118.700 -0.013 0.000 2.480 11 N HA 0.360 5.096 4.740 -0.008 0.000 0.289 11 N C -0.986 174.275 175.510 -0.415 0.000 1.073 11 N CA -0.509 52.304 53.050 -0.394 0.000 0.885 11 N CB 1.641 39.874 38.487 -0.423 0.000 1.421 11 N HN 0.151 nan 8.380 nan 0.000 0.503 12 Y N 1.236 121.051 120.300 -0.808 0.000 2.531 12 Y HA 0.283 4.828 4.550 -0.008 0.000 0.249 12 Y C 1.752 177.345 175.900 -0.512 0.000 1.168 12 Y CA -0.042 57.648 58.100 -0.683 0.000 1.226 12 Y CB 0.578 38.458 38.460 -0.968 0.000 1.177 12 Y HN 0.504 nan 8.280 nan 0.000 0.527 13 S N -0.798 114.684 115.700 -0.363 0.000 2.447 13 S HA -0.147 4.318 4.470 -0.008 0.000 0.233 13 S C 2.061 176.443 174.600 -0.363 0.000 1.006 13 S CA 1.748 59.771 58.200 -0.295 0.000 0.957 13 S CB -0.368 62.720 63.200 -0.187 0.000 0.773 13 S HN 0.637 nan 8.310 nan 0.000 0.507 14 T N -0.567 113.758 114.554 -0.381 0.000 3.107 14 T HA 0.141 4.486 4.350 -0.008 0.000 0.249 14 T C 0.079 174.614 174.700 -0.275 0.000 1.096 14 T CA -0.211 61.671 62.100 -0.364 0.000 1.012 14 T CB -0.008 68.653 68.868 -0.345 0.000 0.977 14 T HN 0.053 nan 8.240 nan 0.000 0.527 15 D N 0.760 121.007 120.400 -0.254 0.000 2.326 15 D HA 0.539 5.174 4.640 -0.008 0.000 0.251 15 D C -0.883 175.346 176.300 -0.119 0.000 1.023 15 D CA -0.465 53.421 54.000 -0.190 0.000 0.966 15 D CB 2.523 43.192 40.800 -0.218 0.000 1.156 15 D HN 0.029 nan 8.370 nan 0.000 0.494 16 V N 1.899 121.772 119.914 -0.068 0.000 2.483 16 V HA 0.330 4.445 4.120 -0.008 0.000 0.297 16 V C 0.156 176.287 176.094 0.061 0.000 1.027 16 V CA -0.682 61.606 62.300 -0.020 0.000 0.855 16 V CB 1.546 33.343 31.823 -0.042 0.000 0.995 16 V HN 0.360 nan 8.190 nan 0.000 0.424 17 I N 4.629 125.270 120.570 0.119 0.000 2.428 17 I HA 0.317 4.482 4.170 -0.008 0.000 0.289 17 I C -0.806 175.466 176.117 0.260 0.000 1.019 17 I CA -0.452 60.979 61.300 0.219 0.000 1.351 17 I CB 0.863 39.022 38.000 0.266 0.000 1.412 17 I HN 0.589 nan 8.210 nan 0.000 0.513 18 Y N 6.156 126.528 120.300 0.120 0.000 2.334 18 Y HA 0.239 4.784 4.550 -0.008 0.000 0.336 18 Y C -0.030 175.913 175.900 0.073 0.000 0.960 18 Y CA -0.501 57.648 58.100 0.082 0.000 1.164 18 Y CB 0.958 39.438 38.460 0.033 0.000 1.155 18 Y HN 0.491 nan 8.280 nan 0.000 0.478 19 Q N 7.217 126.888 119.800 -0.216 0.000 2.314 19 Q HA 0.406 4.741 4.340 -0.008 0.000 0.257 19 Q C -1.252 174.482 176.000 -0.442 0.000 0.975 19 Q CA -0.252 55.353 55.803 -0.330 0.000 0.933 19 Q CB 0.511 28.979 28.738 -0.451 0.000 1.195 19 Q HN 0.784 nan 8.270 nan 0.000 0.426 20 I N 3.686 123.986 120.570 -0.450 0.000 2.412 20 I HA 0.239 4.404 4.170 -0.008 0.000 0.296 20 I C -0.416 175.389 176.117 -0.520 0.000 0.987 20 I CA -0.986 59.983 61.300 -0.552 0.000 1.180 20 I CB 1.999 39.651 38.000 -0.580 0.000 1.340 20 I HN 0.322 nan 8.210 nan 0.000 0.455 21 V N 6.083 125.611 119.914 -0.643 0.000 2.320 21 V HA 0.046 4.161 4.120 -0.008 0.000 0.265 21 V C 1.109 176.941 176.094 -0.437 0.000 1.048 21 V CA 0.005 62.030 62.300 -0.458 0.000 0.865 21 V CB 0.569 32.229 31.823 -0.271 0.000 1.043 21 V HN 0.918 nan 8.190 nan 0.000 0.474 22 T N 2.865 117.164 114.554 -0.425 0.000 2.624 22 T HA -0.268 4.077 4.350 -0.008 0.000 0.268 22 T C 1.690 176.228 174.700 -0.270 0.000 1.041 22 T CA 2.486 64.326 62.100 -0.434 0.000 1.159 22 T CB -0.179 68.150 68.868 -0.898 0.000 0.863 22 T HN 0.828 nan 8.240 nan 0.000 0.434 23 D N 0.292 120.571 120.400 -0.201 0.000 2.263 23 D HA -0.088 4.547 4.640 -0.008 0.000 0.208 23 D C 1.761 178.049 176.300 -0.021 0.000 0.971 23 D CA 0.729 54.745 54.000 0.026 0.000 0.867 23 D CB 0.167 41.033 40.800 0.109 0.000 0.929 23 D HN 0.096 nan 8.370 nan 0.000 0.492 24 R N -0.712 119.724 120.500 -0.107 0.000 2.546 24 R HA 0.145 4.480 4.340 -0.008 0.000 0.320 24 R C 0.346 176.599 176.300 -0.078 0.000 1.021 24 R CA -0.193 55.848 56.100 -0.098 0.000 1.088 24 R CB -0.208 30.023 30.300 -0.116 0.000 1.278 24 R HN 0.258 nan 8.270 nan 0.000 0.557 25 F N 0.037 119.851 119.950 -0.226 0.000 2.468 25 F HA 0.292 4.814 4.527 -0.008 0.000 0.250 25 F C 0.171 175.995 175.800 0.041 0.000 0.990 25 F CA 0.147 58.068 58.000 -0.131 0.000 1.043 25 F CB 0.548 39.459 39.000 -0.149 0.000 1.184 25 F HN -0.355 nan 8.300 nan 0.000 0.690 26 V N 1.346 121.295 119.914 0.058 0.000 2.623 26 V HA 0.233 4.348 4.120 -0.008 0.000 0.304 26 V C -1.528 174.610 176.094 0.073 0.000 1.054 26 V CA -1.006 61.290 62.300 -0.006 0.000 0.882 26 V CB 1.445 33.211 31.823 -0.095 0.000 1.002 26 V HN 0.227 nan 8.190 nan 0.000 0.424 27 D N 3.517 123.966 120.400 0.082 0.000 2.435 27 D HA 0.283 4.918 4.640 -0.008 0.000 0.230 27 D C 1.195 177.544 176.300 0.082 0.000 1.215 27 D CA 0.463 54.529 54.000 0.109 0.000 0.947 27 D CB 1.227 42.127 40.800 0.167 0.000 1.048 27 D HN 0.665 nan 8.370 nan 0.000 0.512 28 G N 3.343 112.189 108.800 0.077 0.000 2.623 28 G HA2 -0.114 3.841 3.960 -0.008 0.000 0.214 28 G HA3 -0.114 3.841 3.960 -0.008 0.000 0.214 28 G C 0.694 175.629 174.900 0.058 0.000 1.138 28 G CA -0.228 44.909 45.100 0.061 0.000 0.794 28 G HN 0.503 nan 8.290 nan 0.000 0.535 29 N N -0.008 118.729 118.700 0.061 0.000 2.533 29 N HA 0.063 4.798 4.740 -0.008 0.000 0.289 29 N C 1.141 176.669 175.510 0.031 0.000 1.103 29 N CA 0.300 53.378 53.050 0.046 0.000 0.877 29 N CB 1.573 40.090 38.487 0.052 0.000 1.419 29 N HN -0.005 nan 8.380 nan 0.000 0.517 30 T N -0.717 113.849 114.554 0.020 0.000 2.951 30 T HA -0.125 4.220 4.350 -0.008 0.000 0.268 30 T C 1.880 176.552 174.700 -0.047 0.000 1.073 30 T CA 1.490 63.585 62.100 -0.008 0.000 1.134 30 T CB -0.192 68.681 68.868 0.009 0.000 0.884 30 T HN 0.422 nan 8.240 nan 0.000 0.479 31 S N 3.196 118.883 115.700 -0.022 0.000 2.447 31 S HA -0.155 4.310 4.470 -0.008 0.000 0.233 31 S C 1.818 176.398 174.600 -0.033 0.000 1.006 31 S CA 1.065 59.249 58.200 -0.028 0.000 0.957 31 S CB -0.851 62.344 63.200 -0.008 0.000 0.773 31 S HN 0.772 nan 8.310 nan 0.000 0.507 32 N N 1.411 120.100 118.700 -0.020 0.000 2.398 32 N HA 0.072 4.808 4.740 -0.008 0.000 0.188 32 N C -0.439 175.075 175.510 0.007 0.000 1.122 32 N CA -0.182 52.871 53.050 0.004 0.000 0.866 32 N CB -0.848 37.652 38.487 0.021 0.000 0.970 32 N HN 0.194 nan 8.380 nan 0.000 0.462 33 N N 2.203 120.821 118.700 -0.136 0.000 2.441 33 N HA 0.161 4.896 4.740 -0.008 0.000 0.251 33 N C -2.310 172.940 175.510 -0.432 0.000 1.242 33 N CA -0.935 51.891 53.050 -0.374 0.000 0.898 33 N CB 0.149 38.198 38.487 -0.730 0.000 1.100 33 N HN 0.221 nan 8.380 nan 0.000 0.443 34 P HA 0.096 nan 4.420 nan 0.000 0.271 34 P C -0.102 176.982 177.300 -0.361 0.000 1.233 34 P CA -0.156 62.529 63.100 -0.690 0.000 0.789 34 P CB 0.391 31.418 31.700 -1.122 0.000 0.951 35 T N -2.880 111.582 114.554 -0.154 0.000 2.942 35 T HA 0.700 5.045 4.350 -0.008 0.000 0.289 35 T C 0.448 175.167 174.700 0.031 0.000 1.044 35 T CA -0.002 62.080 62.100 -0.029 0.000 1.023 35 T CB 1.266 70.119 68.868 -0.025 0.000 1.123 35 T HN 0.779 nan 8.240 nan 0.000 0.512 36 G N 1.399 110.242 108.800 0.072 0.000 2.562 36 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.250 36 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.250 36 G C 0.337 175.288 174.900 0.086 0.000 1.269 36 G CA 0.572 45.711 45.100 0.065 0.000 0.919 36 G HN 0.927 nan 8.290 nan 0.000 0.574 37 D N -0.111 120.334 120.400 0.074 0.000 2.310 37 D HA 0.069 4.704 4.640 -0.008 0.000 0.212 37 D C 2.617 178.983 176.300 0.110 0.000 0.965 37 D CA 1.202 55.252 54.000 0.084 0.000 0.879 37 D CB -0.125 40.722 40.800 0.079 0.000 0.921 37 D HN 0.391 nan 8.370 nan 0.000 0.510 38 L N -0.828 120.459 121.223 0.108 0.000 2.201 38 L HA -0.094 4.241 4.340 -0.008 0.000 0.212 38 L C 0.362 177.358 176.870 0.210 0.000 1.105 38 L CA 0.522 55.440 54.840 0.130 0.000 0.775 38 L CB -0.111 41.935 42.059 -0.021 0.000 0.913 38 L HN 0.127 nan 8.230 nan 0.000 0.440 39 Y N 0.017 120.333 120.300 0.027 0.000 2.364 39 Y HA 0.372 4.917 4.550 -0.008 0.000 0.340 39 Y C -0.948 175.009 175.900 0.094 0.000 0.975 39 Y CA -1.967 56.167 58.100 0.057 0.000 1.089 39 Y CB 1.263 39.706 38.460 -0.029 0.000 1.192 39 Y HN -0.143 nan 8.280 nan 0.000 0.454 40 D N 8.331 128.518 120.400 -0.356 0.000 2.454 40 D HA 0.364 4.999 4.640 -0.008 0.000 0.247 40 D C -2.191 173.664 176.300 -0.742 0.000 1.129 40 D CA -2.547 51.197 54.000 -0.427 0.000 0.877 40 D CB 1.848 42.611 40.800 -0.061 0.000 1.082 40 D HN 0.329 nan 8.370 nan 0.000 0.537 41 P HA -0.093 nan 4.420 nan 0.000 0.226 41 P C 1.130 178.049 177.300 -0.634 0.000 1.153 41 P CA 0.838 63.520 63.100 -0.697 0.000 0.777 41 P CB -0.006 31.463 31.700 -0.385 0.000 0.794 42 T N -4.486 109.760 114.554 -0.514 0.000 3.085 42 T HA -0.097 4.249 4.350 -0.008 0.000 0.263 42 T C 0.708 175.078 174.700 -0.550 0.000 1.127 42 T CA 0.331 62.155 62.100 -0.460 0.000 1.103 42 T CB -1.465 67.241 68.868 -0.270 0.000 0.921 42 T HN 0.319 nan 8.240 nan 0.000 0.510 43 H N 0.769 119.336 119.070 -0.839 0.000 2.770 43 H HA -0.165 4.386 4.556 -0.008 0.000 0.309 43 H C 0.989 175.732 175.328 -0.976 0.000 1.206 43 H CA 0.462 55.529 56.048 -1.635 0.000 1.147 43 H CB -2.137 27.047 29.762 -0.962 0.000 1.422 43 H HN 0.708 nan 8.280 nan 0.000 0.420 44 T N -5.513 108.801 114.554 -0.400 0.000 2.964 44 T HA 0.117 4.462 4.350 -0.008 0.000 0.250 44 T C 0.855 175.659 174.700 0.174 0.000 0.982 44 T CA 0.339 62.425 62.100 -0.024 0.000 0.959 44 T CB 0.794 69.643 68.868 -0.031 0.000 1.141 44 T HN 0.165 nan 8.240 nan 0.000 0.494 45 S N 1.534 117.362 115.700 0.213 0.000 2.409 45 S HA 0.451 4.916 4.470 -0.008 0.000 0.308 45 S C 0.803 175.552 174.600 0.247 0.000 1.080 45 S CA -0.668 57.683 58.200 0.253 0.000 1.081 45 S CB -0.412 62.894 63.200 0.178 0.000 1.009 45 S HN 0.440 nan 8.310 nan 0.000 0.502 46 L N 4.488 125.765 121.223 0.089 0.000 2.622 46 L HA 0.140 4.475 4.340 -0.008 0.000 0.233 46 L C 1.618 178.050 176.870 -0.731 0.000 1.156 46 L CA 0.779 55.443 54.840 -0.293 0.000 0.866 46 L CB -0.106 41.755 42.059 -0.329 0.000 0.980 46 L HN 0.554 nan 8.230 nan 0.000 0.448 47 K N -0.936 119.131 120.400 -0.556 0.000 2.438 47 K HA 0.166 4.481 4.320 -0.008 0.000 0.205 47 K C -0.015 176.371 176.600 -0.356 0.000 1.033 47 K CA -0.244 55.740 56.287 -0.505 0.000 1.089 47 K CB 0.699 33.058 32.500 -0.235 0.000 0.857 47 K HN -0.025 nan 8.250 nan 0.000 0.522 48 K N 0.451 120.638 120.400 -0.356 0.000 2.106 48 K HA 0.232 4.547 4.320 -0.008 0.000 0.246 48 K C -0.230 176.219 176.600 -0.251 0.000 0.987 48 K CA -0.712 55.512 56.287 -0.105 0.000 0.904 48 K CB 0.442 33.015 32.500 0.121 0.000 1.071 48 K HN -0.090 nan 8.250 nan 0.000 0.453 49 Y N 1.003 121.288 120.300 -0.024 0.000 2.544 49 Y HA -0.066 4.479 4.550 -0.009 0.000 0.330 49 Y C 1.163 177.263 175.900 0.332 0.000 1.136 49 Y CA 0.412 58.548 58.100 0.060 0.000 1.417 49 Y CB 0.119 38.591 38.460 0.020 0.000 1.229 49 Y HN 0.406 nan 8.280 nan 0.000 0.532 50 F N 0.877 120.908 119.950 0.135 0.000 2.746 50 F HA 0.209 4.731 4.527 -0.008 0.000 0.297 50 F C 1.759 177.742 175.800 0.305 0.000 1.113 50 F CA 0.363 58.431 58.000 0.113 0.000 1.367 50 F CB -0.174 38.679 39.000 -0.245 0.000 1.111 50 F HN 0.758 nan 8.300 nan 0.000 0.590 51 G N -0.216 108.877 108.800 0.488 0.000 2.179 51 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.220 51 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.220 51 G C 0.782 175.822 174.900 0.233 0.000 0.990 51 G CA -0.224 45.087 45.100 0.352 0.000 0.646 51 G HN 0.684 nan 8.290 nan 0.000 0.517 52 G N 0.542 109.457 108.800 0.192 0.000 2.432 52 G HA2 0.545 4.500 3.960 -0.008 0.000 0.239 52 G HA3 0.545 4.500 3.960 -0.008 0.000 0.239 52 G C 0.014 174.970 174.900 0.094 0.000 1.291 52 G CA 1.035 46.204 45.100 0.115 0.000 0.863 52 G HN 1.030 nan 8.290 nan 0.000 0.560 53 D N -0.539 119.897 120.400 0.060 0.000 2.664 53 D HA 0.230 4.865 4.640 -0.008 0.000 0.292 53 D C 0.488 176.830 176.300 0.070 0.000 1.214 53 D CA -0.911 53.082 54.000 -0.011 0.000 0.932 53 D CB 0.251 41.081 40.800 0.049 0.000 1.420 53 D HN 0.313 nan 8.370 nan 0.000 0.471 54 W N -0.464 120.890 121.300 0.090 0.000 2.402 54 W HA -0.027 4.627 4.660 -0.009 0.000 0.286 54 W C 2.053 178.603 176.519 0.052 0.000 1.221 54 W CA 0.904 58.281 57.345 0.053 0.000 1.257 54 W CB -0.936 28.581 29.460 0.094 0.000 1.120 54 W HN 0.547 nan 8.180 nan 0.000 0.551 55 Q N 0.509 120.470 119.800 0.268 0.000 2.096 55 Q HA -0.095 4.240 4.340 -0.008 0.000 0.204 55 Q C 2.399 178.476 176.000 0.128 0.000 0.982 55 Q CA 2.527 58.429 55.803 0.166 0.000 0.850 55 Q CB -1.068 27.746 28.738 0.127 0.000 0.901 55 Q HN 0.165 nan 8.270 nan 0.000 0.422 56 G N 0.462 109.344 108.800 0.137 0.000 2.440 56 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.218 56 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.218 56 G C 1.443 176.452 174.900 0.181 0.000 1.154 56 G CA 1.069 46.242 45.100 0.122 0.000 0.767 56 G HN 0.441 nan 8.290 nan 0.000 0.552 57 I N 0.431 121.153 120.570 0.254 0.000 2.252 57 I HA -0.119 4.046 4.170 -0.008 0.000 0.245 57 I C 2.658 178.853 176.117 0.129 0.000 1.102 57 I CA 0.674 62.129 61.300 0.259 0.000 1.385 57 I CB -0.263 37.831 38.000 0.157 0.000 1.064 57 I HN 0.133 nan 8.210 nan 0.000 0.414 58 I N 1.173 121.797 120.570 0.089 0.000 2.151 58 I HA -0.358 3.807 4.170 -0.008 0.000 0.243 58 I C 2.237 178.352 176.117 -0.004 0.000 1.080 58 I CA 1.503 62.820 61.300 0.029 0.000 1.339 58 I CB -0.582 37.446 38.000 0.046 0.000 1.039 58 I HN 0.331 nan 8.210 nan 0.000 0.409 59 N N 0.836 119.540 118.700 0.006 0.000 2.104 59 N HA -0.163 4.572 4.740 -0.008 0.000 0.190 59 N C 1.641 177.096 175.510 -0.092 0.000 1.024 59 N CA 1.177 54.200 53.050 -0.045 0.000 0.853 59 N CB -0.248 38.204 38.487 -0.059 0.000 1.008 59 N HN 0.265 nan 8.380 nan 0.000 0.424 60 K N 0.511 120.872 120.400 -0.065 0.000 2.418 60 K HA 0.169 4.484 4.320 -0.008 0.000 0.195 60 K C 1.926 178.510 176.600 -0.026 0.000 1.035 60 K CA 0.121 56.365 56.287 -0.073 0.000 1.003 60 K CB 0.036 32.543 32.500 0.011 0.000 0.793 60 K HN 0.320 nan 8.250 nan 0.000 0.494 61 I N 1.037 121.559 120.570 -0.079 0.000 2.296 61 I HA -0.188 3.977 4.170 -0.008 0.000 0.242 61 I C 1.692 177.563 176.117 -0.410 0.000 1.087 61 I CA 0.703 61.867 61.300 -0.226 0.000 1.393 61 I CB -0.218 37.645 38.000 -0.229 0.000 1.093 61 I HN 0.075 nan 8.210 nan 0.000 0.421 62 N N 1.247 119.771 118.700 -0.295 0.000 2.223 62 N HA -0.183 4.552 4.740 -0.008 0.000 0.185 62 N C 1.186 176.632 175.510 -0.107 0.000 1.016 62 N CA 1.660 54.584 53.050 -0.210 0.000 0.863 62 N CB -0.415 38.035 38.487 -0.061 0.000 0.983 62 N HN 0.510 nan 8.380 nan 0.000 0.429 63 D N -1.244 119.098 120.400 -0.096 0.000 2.339 63 D HA 0.115 4.750 4.640 -0.008 0.000 0.217 63 D C 1.130 177.414 176.300 -0.026 0.000 1.050 63 D CA 0.580 54.546 54.000 -0.056 0.000 0.856 63 D CB -0.250 40.502 40.800 -0.079 0.000 0.922 63 D HN 0.209 nan 8.370 nan 0.000 0.518 64 G N -0.176 108.602 108.800 -0.037 0.000 2.176 64 G HA2 -0.434 3.521 3.960 -0.008 0.000 0.253 64 G HA3 -0.434 3.521 3.960 -0.008 0.000 0.253 64 G C 0.633 175.556 174.900 0.038 0.000 0.979 64 G CA 0.374 45.473 45.100 -0.003 0.000 0.641 64 G HN 0.381 nan 8.290 nan 0.000 0.530 65 Y N 0.897 121.164 120.300 -0.055 0.000 2.114 65 Y HA 0.076 4.621 4.550 -0.008 0.000 0.284 65 Y C 2.635 178.571 175.900 0.059 0.000 1.143 65 Y CA 2.438 60.551 58.100 0.021 0.000 1.135 65 Y CB -0.323 38.094 38.460 -0.071 0.000 0.980 65 Y HN 0.299 nan 8.280 nan 0.000 0.499 66 L N -0.700 120.482 121.223 -0.068 0.000 2.044 66 L HA -0.165 4.170 4.340 -0.008 0.000 0.205 66 L C 2.602 179.337 176.870 -0.225 0.000 1.075 66 L CA 1.769 56.468 54.840 -0.234 0.000 0.747 66 L CB -1.177 40.799 42.059 -0.139 0.000 0.903 66 L HN 0.341 nan 8.230 nan 0.000 0.435 67 T N -2.914 111.565 114.554 -0.126 0.000 2.833 67 T HA -0.104 4.241 4.350 -0.008 0.000 0.269 67 T C 1.885 176.525 174.700 -0.099 0.000 1.054 67 T CA 1.016 63.063 62.100 -0.089 0.000 1.135 67 T CB -0.854 68.003 68.868 -0.018 0.000 0.869 67 T HN 0.390 nan 8.240 nan 0.000 0.466 68 G N 0.346 109.099 108.800 -0.078 0.000 2.509 68 G HA2 0.015 3.970 3.960 -0.008 0.000 0.218 68 G HA3 0.015 3.970 3.960 -0.008 0.000 0.218 68 G C 1.408 176.234 174.900 -0.123 0.000 1.124 68 G CA 0.403 45.494 45.100 -0.015 0.000 0.776 68 G HN 0.517 nan 8.290 nan 0.000 0.547 69 M N -0.096 119.273 119.600 -0.386 0.000 2.465 69 M HA 0.252 4.727 4.480 -0.008 0.000 0.249 69 M C 1.654 177.710 176.300 -0.407 0.000 1.130 69 M CA 0.845 55.706 55.300 -0.733 0.000 1.067 69 M CB 0.539 32.548 32.600 -0.985 0.000 1.394 69 M HN 0.333 nan 8.290 nan 0.000 0.483 70 G N 1.154 109.798 108.800 -0.259 0.000 2.136 70 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.242 70 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.242 70 G C -0.059 174.748 174.900 -0.156 0.000 0.989 70 G CA 0.110 45.103 45.100 -0.178 0.000 0.682 70 G HN 0.329 nan 8.290 nan 0.000 0.522 71 V N 1.351 121.160 119.914 -0.176 0.000 2.585 71 V HA 0.423 4.538 4.120 -0.008 0.000 0.296 71 V C 1.655 177.707 176.094 -0.068 0.000 1.035 71 V CA 1.524 63.759 62.300 -0.109 0.000 1.084 71 V CB 1.253 32.985 31.823 -0.152 0.000 0.953 71 V HN 0.867 nan 8.190 nan 0.000 0.483 72 T N 0.884 115.415 114.554 -0.038 0.000 3.043 72 T HA 0.652 4.997 4.350 -0.008 0.000 0.272 72 T C 0.066 174.762 174.700 -0.007 0.000 0.990 72 T CA 0.398 62.472 62.100 -0.043 0.000 0.897 72 T CB 0.466 69.278 68.868 -0.094 0.000 1.111 72 T HN 1.026 nan 8.240 nan 0.000 0.529 73 A N 1.564 124.424 122.820 0.065 0.000 2.574 73 A HA 0.774 5.089 4.320 -0.008 0.000 0.297 73 A C -1.172 176.537 177.584 0.209 0.000 1.062 73 A CA -1.205 50.927 52.037 0.159 0.000 0.686 73 A CB 1.169 20.326 19.000 0.261 0.000 1.285 73 A HN 0.774 nan 8.150 nan 0.000 0.403 74 I N -2.057 118.649 120.570 0.227 0.000 2.569 74 I HA 0.866 5.031 4.170 -0.008 0.000 0.296 74 I C -1.057 175.255 176.117 0.325 0.000 1.028 74 I CA -0.753 60.689 61.300 0.236 0.000 1.082 74 I CB 2.009 40.086 38.000 0.128 0.000 1.264 74 I HN 0.780 nan 8.210 nan 0.000 0.429 75 W N 8.841 130.211 121.300 0.117 0.000 2.411 75 W HA 0.747 5.402 4.660 -0.009 0.000 0.317 75 W C -1.390 175.144 176.519 0.025 0.000 1.030 75 W CA -1.901 55.511 57.345 0.113 0.000 1.239 75 W CB 0.810 30.392 29.460 0.202 0.000 1.304 75 W HN 0.641 nan 8.180 nan 0.000 0.437 76 I N 4.770 125.514 120.570 0.289 0.000 2.707 76 I HA 0.745 4.911 4.170 -0.008 0.000 0.309 76 I C -2.217 173.955 176.117 0.091 0.000 1.001 76 I CA -2.994 58.331 61.300 0.041 0.000 1.129 76 I CB 1.644 39.674 38.000 0.050 0.000 1.308 76 I HN 0.146 nan 8.210 nan 0.000 0.466 77 P HA 0.005 nan 4.420 nan 0.000 0.271 77 P C -1.051 176.233 177.300 -0.027 0.000 1.244 77 P CA -0.235 62.779 63.100 -0.143 0.000 0.793 77 P CB 0.339 31.879 31.700 -0.266 0.000 0.984 78 Q N 2.481 122.186 119.800 -0.159 0.000 2.320 78 Q HA -0.049 4.286 4.340 -0.008 0.000 0.311 78 Q C -1.418 174.596 176.000 0.024 0.000 1.083 78 Q CA -0.644 55.093 55.803 -0.110 0.000 1.001 78 Q CB 0.199 28.804 28.738 -0.222 0.000 1.074 78 Q HN 0.295 nan 8.270 nan 0.000 0.379 79 P HA -0.015 nan 4.420 nan 0.000 0.249 79 P C 0.218 177.573 177.300 0.092 0.000 1.229 79 P CA 0.210 63.442 63.100 0.220 0.000 0.788 79 P CB -0.030 31.552 31.700 -0.197 0.000 1.072 80 V N -2.022 117.827 119.914 -0.107 0.000 2.953 80 V HA 0.305 4.420 4.120 -0.008 0.000 0.304 80 V C 0.433 176.457 176.094 -0.116 0.000 1.073 80 V CA -1.064 61.240 62.300 0.006 0.000 1.064 80 V CB 0.486 32.283 31.823 -0.043 0.000 1.047 80 V HN -0.060 nan 8.190 nan 0.000 0.478 81 E N 2.820 122.965 120.200 -0.092 0.000 2.480 81 E HA 0.046 4.391 4.350 -0.008 0.000 0.258 81 E C -0.170 176.262 176.600 -0.280 0.000 0.984 81 E CA 0.266 56.543 56.400 -0.206 0.000 0.930 81 E CB 0.194 29.818 29.700 -0.126 0.000 0.936 81 E HN 0.875 nan 8.360 nan 0.000 0.466 82 N N 2.920 121.388 118.700 -0.386 0.000 2.471 82 N HA 0.316 5.051 4.740 -0.008 0.000 0.288 82 N C -0.008 175.226 175.510 -0.460 0.000 1.220 82 N CA -0.784 52.072 53.050 -0.322 0.000 0.893 82 N CB 1.053 39.378 38.487 -0.271 0.000 1.256 82 N HN 0.460 nan 8.380 nan 0.000 0.534 83 I N -1.023 119.419 120.570 -0.212 0.000 2.892 83 I HA 0.002 4.167 4.170 -0.008 0.000 0.287 83 I C -0.108 175.857 176.117 -0.253 0.000 1.205 83 I CA 0.107 61.294 61.300 -0.188 0.000 1.409 83 I CB 0.279 38.283 38.000 0.006 0.000 1.367 83 I HN 0.603 nan 8.210 nan 0.000 0.597 84 Y N 3.461 123.808 120.300 0.078 0.000 2.458 84 Y HA 0.464 5.009 4.550 -0.009 0.000 0.254 84 Y C 1.536 177.491 175.900 0.091 0.000 1.120 84 Y CA 0.219 58.373 58.100 0.091 0.000 1.282 84 Y CB -0.166 38.318 38.460 0.041 0.000 1.109 84 Y HN 0.727 nan 8.280 nan 0.000 0.526 85 A N 0.873 123.804 122.820 0.186 0.000 2.462 85 A HA 0.402 4.717 4.320 -0.008 0.000 0.243 85 A C -0.225 177.443 177.584 0.140 0.000 1.076 85 A CA -0.208 51.900 52.037 0.118 0.000 0.773 85 A CB 0.038 19.052 19.000 0.024 0.000 1.010 85 A HN 0.027 nan 8.150 nan 0.000 0.493 86 V N 4.445 124.435 119.914 0.126 0.000 2.350 86 V HA 0.242 4.357 4.120 -0.008 0.000 0.276 86 V C 0.134 176.299 176.094 0.119 0.000 1.028 86 V CA -0.191 62.197 62.300 0.146 0.000 0.860 86 V CB 0.575 32.479 31.823 0.135 0.000 0.990 86 V HN 0.679 nan 8.190 nan 0.000 0.453 87 L N 6.809 128.116 121.223 0.141 0.000 2.350 87 L HA 0.455 4.790 4.340 -0.008 0.000 0.275 87 L C -2.283 174.685 176.870 0.162 0.000 1.099 87 L CA -1.874 53.039 54.840 0.122 0.000 0.808 87 L CB 0.951 43.066 42.059 0.093 0.000 1.149 87 L HN 0.358 nan 8.230 nan 0.000 0.442 88 P HA 0.033 nan 4.420 nan 0.000 0.266 88 P C -1.021 176.369 177.300 0.150 0.000 1.195 88 P CA 0.147 63.329 63.100 0.138 0.000 0.768 88 P CB 0.567 32.337 31.700 0.116 0.000 0.838 89 D N 0.856 121.341 120.400 0.142 0.000 2.890 89 D HA 0.072 4.707 4.640 -0.008 0.000 0.233 89 D C 0.693 177.060 176.300 0.112 0.000 1.306 89 D CA -0.243 53.854 54.000 0.161 0.000 0.929 89 D CB 1.475 42.423 40.800 0.247 0.000 1.512 89 D HN 0.253 nan 8.370 nan 0.000 0.568 90 S N 1.549 117.293 115.700 0.073 0.000 2.474 90 S HA -0.087 4.378 4.470 -0.008 0.000 0.235 90 S C 1.358 175.938 174.600 -0.033 0.000 0.997 90 S CA 1.033 59.246 58.200 0.022 0.000 0.949 90 S CB 0.124 63.332 63.200 0.013 0.000 0.766 90 S HN 0.442 nan 8.310 nan 0.000 0.517 91 T N 0.531 115.038 114.554 -0.077 0.000 3.021 91 T HA 0.336 4.681 4.350 -0.008 0.000 0.245 91 T C 0.615 175.019 174.700 -0.493 0.000 1.028 91 T CA 0.403 62.296 62.100 -0.344 0.000 1.139 91 T CB -0.219 68.323 68.868 -0.543 0.000 0.884 91 T HN 0.494 nan 8.240 nan 0.000 0.457 92 F N 0.665 120.638 119.950 0.037 0.000 2.653 92 F HA 0.464 4.985 4.527 -0.008 0.000 0.304 92 F C 1.914 177.738 175.800 0.040 0.000 1.092 92 F CA -0.065 57.952 58.000 0.028 0.000 1.279 92 F CB 0.221 39.223 39.000 0.002 0.000 1.044 92 F HN 0.324 nan 8.300 nan 0.000 0.564 93 G N 0.471 109.361 108.800 0.151 0.000 3.444 93 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.222 93 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.222 93 G C 0.598 175.580 174.900 0.136 0.000 1.358 93 G CA -0.127 45.043 45.100 0.117 0.000 0.880 93 G HN 0.819 nan 8.290 nan 0.000 0.555 94 G N -0.907 107.993 108.800 0.168 0.000 2.659 94 G HA2 0.691 4.646 3.960 -0.008 0.000 0.296 94 G HA3 0.691 4.646 3.960 -0.008 0.000 0.296 94 G C -1.021 173.991 174.900 0.187 0.000 1.369 94 G CA 1.017 46.216 45.100 0.165 0.000 0.937 94 G HN 1.345 nan 8.290 nan 0.000 0.485 95 S N -0.390 115.437 115.700 0.213 0.000 2.561 95 S HA 0.811 5.276 4.470 -0.008 0.000 0.303 95 S C 0.112 174.911 174.600 0.332 0.000 1.110 95 S CA -0.011 58.345 58.200 0.259 0.000 1.034 95 S CB 1.291 64.689 63.200 0.330 0.000 1.010 95 S HN 1.346 nan 8.310 nan 0.000 0.482 96 T N 0.447 115.154 114.554 0.255 0.000 2.888 96 T HA 0.515 4.860 4.350 -0.008 0.000 0.288 96 T C 0.782 175.348 174.700 -0.224 0.000 1.063 96 T CA -0.169 62.059 62.100 0.215 0.000 1.010 96 T CB 1.098 70.102 68.868 0.227 0.000 1.214 96 T HN 0.719 nan 8.240 nan 0.000 0.533 97 S N 0.019 115.578 115.700 -0.234 0.000 2.803 97 S HA 0.004 4.469 4.470 -0.008 0.000 0.228 97 S C 1.527 175.416 174.600 -1.186 0.000 0.953 97 S CA -0.115 57.585 58.200 -0.834 0.000 0.983 97 S CB -1.520 61.570 63.200 -0.184 0.000 0.784 97 S HN 0.832 nan 8.310 nan 0.000 0.498 98 Y N 2.598 122.095 120.300 -1.339 0.000 2.298 98 Y HA -0.264 4.281 4.550 -0.008 0.000 0.287 98 Y C 1.944 177.417 175.900 -0.711 0.000 1.164 98 Y CA 1.643 58.849 58.100 -1.490 0.000 1.229 98 Y CB -1.518 36.241 38.460 -1.168 0.000 0.977 98 Y HN 0.635 nan 8.280 nan 0.000 0.538 99 H N -1.685 116.545 119.070 -1.401 0.000 2.548 99 H HA 0.385 4.936 4.556 -0.009 0.000 0.268 99 H C 1.978 176.974 175.328 -0.553 0.000 0.975 99 H CA 0.011 55.494 56.048 -0.942 0.000 1.195 99 H CB -0.375 28.792 29.762 -0.992 0.000 1.397 99 H HN 0.421 nan 8.280 nan 0.000 0.572 100 G N -0.171 108.325 108.800 -0.507 0.000 2.176 100 G HA2 -0.363 3.592 3.960 -0.008 0.000 0.253 100 G HA3 -0.363 3.592 3.960 -0.008 0.000 0.253 100 G C 0.471 175.213 174.900 -0.264 0.000 0.979 100 G CA 0.417 45.335 45.100 -0.304 0.000 0.641 100 G HN 0.506 nan 8.290 nan 0.000 0.530 101 Y N -0.881 119.464 120.300 0.076 0.000 2.490 101 Y HA 0.365 4.910 4.550 -0.009 0.000 0.281 101 Y C 0.785 176.905 175.900 0.367 0.000 1.174 101 Y CA -0.231 57.966 58.100 0.162 0.000 1.295 101 Y CB 0.318 38.854 38.460 0.127 0.000 1.062 101 Y HN 0.364 nan 8.280 nan 0.000 0.522 102 W N 1.321 122.733 121.300 0.186 0.000 2.101 102 W HA 0.669 5.325 4.660 -0.007 0.000 0.301 102 W C 0.041 176.508 176.519 -0.087 0.000 0.846 102 W CA -2.171 55.227 57.345 0.088 0.000 1.823 102 W CB -0.585 28.907 29.460 0.053 0.000 2.007 102 W HN -0.169 nan 8.180 nan 0.000 0.373 103 A N 2.144 124.972 122.820 0.013 0.000 2.462 103 A HA 0.357 4.672 4.320 -0.008 0.000 0.243 103 A C 1.435 178.923 177.584 -0.160 0.000 1.076 103 A CA 0.100 51.945 52.037 -0.321 0.000 0.773 103 A CB 0.514 18.883 19.000 -1.051 0.000 1.010 103 A HN 0.652 nan 8.150 nan 0.000 0.493 104 R N 0.302 120.716 120.500 -0.143 0.000 2.369 104 R HA 0.255 4.590 4.340 -0.008 0.000 0.210 104 R C -0.801 175.600 176.300 0.169 0.000 0.881 104 R CA 0.311 56.448 56.100 0.062 0.000 1.031 104 R CB 0.596 30.953 30.300 0.095 0.000 1.184 104 R HN 0.504 nan 8.270 nan 0.000 0.581 105 D N -0.047 120.378 120.400 0.042 0.000 2.470 105 D HA 0.155 4.790 4.640 -0.008 0.000 0.233 105 D C -0.616 175.812 176.300 0.214 0.000 1.372 105 D CA -0.671 53.471 54.000 0.235 0.000 0.994 105 D CB 0.852 41.784 40.800 0.219 0.000 1.377 105 D HN -0.006 nan 8.370 nan 0.000 0.586 106 F N 1.760 121.929 119.950 0.363 0.000 2.699 106 F HA 0.120 4.641 4.527 -0.009 0.000 0.298 106 F C 2.112 178.206 175.800 0.489 0.000 1.154 106 F CA 0.658 58.866 58.000 0.346 0.000 1.457 106 F CB 0.290 39.435 39.000 0.242 0.000 1.106 106 F HN 0.139 nan 8.300 nan 0.000 0.585 107 K N -0.478 120.223 120.400 0.502 0.000 2.358 107 K HA 0.200 4.515 4.320 -0.008 0.000 0.197 107 K C 0.446 177.270 176.600 0.374 0.000 1.025 107 K CA 0.080 56.578 56.287 0.353 0.000 1.104 107 K CB 0.593 33.220 32.500 0.212 0.000 0.855 107 K HN 0.134 nan 8.250 nan 0.000 0.531 108 R N 0.432 121.151 120.500 0.366 0.000 2.892 108 R HA 0.231 4.566 4.340 -0.008 0.000 0.265 108 R C -0.169 176.188 176.300 0.095 0.000 1.025 108 R CA -0.627 55.602 56.100 0.216 0.000 0.982 108 R CB 1.599 31.979 30.300 0.132 0.000 1.185 108 R HN 0.003 nan 8.270 nan 0.000 0.484 109 T N -1.272 113.129 114.554 -0.255 0.000 2.882 109 T HA 0.127 4.472 4.350 -0.008 0.000 0.287 109 T C 0.348 174.978 174.700 -0.117 0.000 1.014 109 T CA -0.790 61.261 62.100 -0.082 0.000 1.049 109 T CB 0.805 69.582 68.868 -0.153 0.000 1.001 109 T HN 0.399 nan 8.240 nan 0.000 0.525 110 N N 2.820 121.425 118.700 -0.158 0.000 2.405 110 N HA 0.169 4.904 4.740 -0.008 0.000 0.260 110 N C -1.365 173.852 175.510 -0.489 0.000 1.152 110 N CA -2.336 50.454 53.050 -0.434 0.000 0.948 110 N CB 1.045 39.101 38.487 -0.718 0.000 1.111 110 N HN 0.412 nan 8.380 nan 0.000 0.485 111 P HA -0.105 nan 4.420 nan 0.000 0.225 111 P C 0.522 177.584 177.300 -0.397 0.000 1.148 111 P CA 1.053 63.902 63.100 -0.419 0.000 0.779 111 P CB 0.068 31.508 31.700 -0.435 0.000 0.780 112 Y N -1.494 118.603 120.300 -0.338 0.000 2.337 112 Y HA -0.022 4.523 4.550 -0.008 0.000 0.293 112 Y C 2.263 178.057 175.900 -0.176 0.000 1.123 112 Y CA 0.521 58.442 58.100 -0.298 0.000 1.201 112 Y CB -1.331 36.863 38.460 -0.444 0.000 1.011 112 Y HN -0.141 nan 8.280 nan 0.000 0.545 113 F N -0.745 118.971 119.950 -0.389 0.000 2.234 113 F HA 0.389 4.911 4.527 -0.008 0.000 0.296 113 F C 1.480 176.694 175.800 -0.977 0.000 1.089 113 F CA 0.635 58.085 58.000 -0.916 0.000 1.343 113 F CB -0.714 37.315 39.000 -1.619 0.000 1.040 113 F HN -0.016 nan 8.300 nan 0.000 0.498 114 G N -0.943 107.548 108.800 -0.515 0.000 2.356 114 G HA2 0.320 4.275 3.960 -0.008 0.000 0.300 114 G HA3 0.320 4.275 3.960 -0.008 0.000 0.300 114 G C -0.889 174.093 174.900 0.137 0.000 1.331 114 G CA -0.483 44.596 45.100 -0.035 0.000 0.905 114 G HN 0.294 nan 8.290 nan 0.000 0.587 115 S N -0.993 114.854 115.700 0.246 0.000 2.686 115 S HA 0.631 5.097 4.470 -0.008 0.000 0.270 115 S C 1.050 175.848 174.600 0.330 0.000 1.194 115 S CA -0.164 58.154 58.200 0.198 0.000 0.990 115 S CB 0.893 64.193 63.200 0.167 0.000 1.029 115 S HN 0.614 nan 8.310 nan 0.000 0.560 116 F N 1.022 121.127 119.950 0.258 0.000 2.202 116 F HA -0.040 4.482 4.527 -0.009 0.000 0.301 116 F C 2.852 178.784 175.800 0.220 0.000 1.082 116 F CA 1.610 59.731 58.000 0.203 0.000 1.313 116 F CB -1.309 37.713 39.000 0.036 0.000 1.024 116 F HN 0.612 nan 8.300 nan 0.000 0.495 117 T N -0.889 113.876 114.554 0.352 0.000 2.821 117 T HA -0.161 4.184 4.350 -0.008 0.000 0.267 117 T C 1.550 176.399 174.700 0.248 0.000 1.046 117 T CA 1.498 63.746 62.100 0.246 0.000 1.139 117 T CB -0.292 68.681 68.868 0.174 0.000 0.871 117 T HN 0.192 nan 8.240 nan 0.000 0.454 118 D N 0.537 121.126 120.400 0.316 0.000 2.117 118 D HA -0.054 4.581 4.640 -0.008 0.000 0.197 118 D C 1.756 178.251 176.300 0.325 0.000 0.987 118 D CA 0.815 55.028 54.000 0.355 0.000 0.829 118 D CB -0.376 40.720 40.800 0.494 0.000 0.961 118 D HN 0.321 nan 8.370 nan 0.000 0.460 119 F N 1.642 121.703 119.950 0.185 0.000 2.134 119 F HA -0.184 4.338 4.527 -0.007 0.000 0.299 119 F C 2.581 178.339 175.800 -0.070 0.000 1.097 119 F CA 1.510 59.400 58.000 -0.184 0.000 1.264 119 F CB -0.141 38.742 39.000 -0.196 0.000 1.001 119 F HN -0.119 nan 8.300 nan 0.000 0.479 120 Q N 0.242 120.157 119.800 0.192 0.000 2.096 120 Q HA -0.250 4.085 4.340 -0.008 0.000 0.204 120 Q C 1.906 177.886 176.000 -0.034 0.000 0.982 120 Q CA 1.957 57.809 55.803 0.082 0.000 0.850 120 Q CB -0.246 28.574 28.738 0.136 0.000 0.901 120 Q HN 0.374 nan 8.270 nan 0.000 0.422 121 N N 0.649 119.355 118.700 0.009 0.000 2.166 121 N HA -0.169 4.566 4.740 -0.008 0.000 0.186 121 N C 1.701 177.160 175.510 -0.085 0.000 1.019 121 N CA 0.992 54.038 53.050 -0.007 0.000 0.856 121 N CB -0.411 38.108 38.487 0.054 0.000 0.993 121 N HN 0.248 nan 8.380 nan 0.000 0.426 122 L N 1.192 122.308 121.223 -0.178 0.000 2.005 122 L HA -0.033 4.302 4.340 -0.008 0.000 0.207 122 L C 1.909 178.560 176.870 -0.364 0.000 1.072 122 L CA 1.330 56.004 54.840 -0.278 0.000 0.744 122 L CB -0.637 41.144 42.059 -0.464 0.000 0.895 122 L HN 0.022 nan 8.230 nan 0.000 0.433 123 I N 0.348 120.615 120.570 -0.505 0.000 2.151 123 I HA -0.314 3.851 4.170 -0.008 0.000 0.243 123 I C 2.203 177.980 176.117 -0.566 0.000 1.080 123 I CA 1.432 62.394 61.300 -0.563 0.000 1.339 123 I CB -1.537 36.199 38.000 -0.440 0.000 1.039 123 I HN 0.428 nan 8.210 nan 0.000 0.409 124 N N 0.322 118.850 118.700 -0.287 0.000 2.216 124 N HA -0.099 4.636 4.740 -0.008 0.000 0.183 124 N C 1.834 177.311 175.510 -0.056 0.000 1.017 124 N CA 1.523 54.488 53.050 -0.141 0.000 0.861 124 N CB -0.444 38.014 38.487 -0.048 0.000 0.986 124 N HN 0.344 nan 8.380 nan 0.000 0.428 125 T N 1.184 115.711 114.554 -0.044 0.000 2.737 125 T HA -0.032 4.313 4.350 -0.008 0.000 0.265 125 T C 2.014 176.788 174.700 0.123 0.000 1.038 125 T CA 1.309 63.447 62.100 0.063 0.000 1.144 125 T CB -0.320 68.564 68.868 0.027 0.000 0.866 125 T HN 0.303 nan 8.240 nan 0.000 0.434 126 A N 1.473 124.284 122.820 -0.015 0.000 1.865 126 A HA -0.214 4.101 4.320 -0.008 0.000 0.217 126 A C 1.942 179.615 177.584 0.149 0.000 1.191 126 A CA 1.930 53.984 52.037 0.027 0.000 0.623 126 A CB -1.144 17.818 19.000 -0.063 0.000 0.826 126 A HN 0.722 nan 8.150 nan 0.000 0.444 127 H N -0.822 118.261 119.070 0.021 0.000 2.387 127 H HA -0.037 4.514 4.556 -0.008 0.000 0.299 127 H C 2.414 177.734 175.328 -0.012 0.000 1.099 127 H CA 0.619 56.667 56.048 -0.000 0.000 1.315 127 H CB -0.032 29.722 29.762 -0.013 0.000 1.380 127 H HN 0.574 nan 8.280 nan 0.000 0.513 128 A N 0.629 123.516 122.820 0.112 0.000 2.070 128 A HA -0.178 4.137 4.320 -0.008 0.000 0.220 128 A C 1.025 178.473 177.584 -0.227 0.000 1.159 128 A CA 1.484 53.486 52.037 -0.058 0.000 0.656 128 A CB -0.372 18.574 19.000 -0.089 0.000 0.800 128 A HN 0.484 nan 8.150 nan 0.000 0.453 129 H N -0.920 118.160 119.070 0.017 0.000 2.528 129 H HA 0.214 4.765 4.556 -0.008 0.000 0.282 129 H C 0.021 175.344 175.328 -0.010 0.000 1.097 129 H CA -0.104 55.943 56.048 -0.002 0.000 1.121 129 H CB 0.202 29.960 29.762 -0.006 0.000 1.590 129 H HN 0.405 nan 8.280 nan 0.000 0.553 130 N N 0.682 119.420 118.700 0.063 0.000 2.754 130 N HA -0.180 4.555 4.740 -0.008 0.000 0.248 130 N C -0.835 174.686 175.510 0.018 0.000 1.093 130 N CA 0.736 53.792 53.050 0.010 0.000 0.699 130 N CB -1.418 37.050 38.487 -0.030 0.000 1.016 130 N HN 0.458 nan 8.380 nan 0.000 0.552 131 I N 0.730 121.348 120.570 0.080 0.000 2.378 131 I HA 0.202 4.367 4.170 -0.008 0.000 0.291 131 I C 0.599 176.800 176.117 0.139 0.000 0.992 131 I CA -0.590 60.755 61.300 0.074 0.000 1.154 131 I CB 1.481 39.520 38.000 0.066 0.000 1.315 131 I HN -0.203 nan 8.210 nan 0.000 0.448 132 K N 4.690 125.147 120.400 0.096 0.000 2.118 132 K HA 0.581 4.896 4.320 -0.008 0.000 0.264 132 K C -0.962 175.773 176.600 0.226 0.000 1.000 132 K CA -0.617 55.769 56.287 0.165 0.000 0.929 132 K CB 1.848 34.373 32.500 0.042 0.000 1.021 132 K HN 0.276 nan 8.250 nan 0.000 0.463 133 V N 4.218 124.282 119.914 0.250 0.000 2.407 133 V HA 0.348 4.463 4.120 -0.008 0.000 0.291 133 V C -0.357 175.880 176.094 0.239 0.000 1.018 133 V CA -0.765 61.640 62.300 0.175 0.000 0.842 133 V CB 1.086 32.907 31.823 -0.004 0.000 0.996 133 V HN 0.591 nan 8.190 nan 0.000 0.426 134 I N 6.106 126.834 120.570 0.263 0.000 2.359 134 I HA 0.515 4.680 4.170 -0.008 0.000 0.294 134 I C -0.009 176.233 176.117 0.208 0.000 0.987 134 I CA -0.490 60.943 61.300 0.222 0.000 1.225 134 I CB 1.617 39.764 38.000 0.245 0.000 1.366 134 I HN 0.610 nan 8.210 nan 0.000 0.466 135 I N 1.685 122.336 120.570 0.136 0.000 2.437 135 I HA 0.492 4.657 4.170 -0.008 0.000 0.298 135 I C -0.136 176.020 176.117 0.065 0.000 0.984 135 I CA -0.646 60.734 61.300 0.133 0.000 1.214 135 I CB 1.206 39.248 38.000 0.070 0.000 1.365 135 I HN 0.402 nan 8.210 nan 0.000 0.469 136 D N 4.237 124.733 120.400 0.159 0.000 2.399 136 D HA 0.275 4.910 4.640 -0.008 0.000 0.241 136 D C -1.479 174.925 176.300 0.172 0.000 1.133 136 D CA 0.609 54.699 54.000 0.150 0.000 0.890 136 D CB 1.098 42.039 40.800 0.234 0.000 1.201 136 D HN 0.495 nan 8.370 nan 0.000 0.432 137 F N 0.927 120.888 119.950 0.019 0.000 2.605 137 F HA 0.453 4.974 4.527 -0.008 0.000 0.320 137 F C -1.046 174.842 175.800 0.147 0.000 1.159 137 F CA -0.729 57.310 58.000 0.066 0.000 0.999 137 F CB 1.706 40.744 39.000 0.063 0.000 1.258 137 F HN 0.269 nan 8.300 nan 0.000 0.464 138 A N 7.147 129.856 122.820 -0.186 0.000 3.105 138 A HA 0.484 4.799 4.320 -0.008 0.000 0.336 138 A C -2.430 175.027 177.584 -0.212 0.000 1.042 138 A CA -1.085 50.907 52.037 -0.075 0.000 0.851 138 A CB -0.216 18.819 19.000 0.060 0.000 1.068 138 A HN 0.436 nan 8.150 nan 0.000 0.477 139 P HA -0.028 nan 4.420 nan 0.000 0.253 139 P C 0.709 177.798 177.300 -0.352 0.000 1.260 139 P CA 0.474 63.315 63.100 -0.431 0.000 0.800 139 P CB 0.123 31.609 31.700 -0.357 0.000 1.162 140 N N 0.820 119.357 118.700 -0.272 0.000 2.331 140 N HA -0.116 4.619 4.740 -0.008 0.000 0.180 140 N C 0.654 176.129 175.510 -0.058 0.000 1.019 140 N CA 0.673 53.633 53.050 -0.150 0.000 0.881 140 N CB -0.077 38.441 38.487 0.051 0.000 0.972 140 N HN 0.315 nan 8.380 nan 0.000 0.435 141 H N -5.121 113.982 119.070 0.054 0.000 2.967 141 H HA 0.217 4.768 4.556 -0.009 0.000 0.318 141 H C 0.013 175.484 175.328 0.240 0.000 1.375 141 H CA -0.139 55.975 56.048 0.111 0.000 1.132 141 H CB 0.680 30.478 29.762 0.059 0.000 1.848 141 H HN 0.025 nan 8.280 nan 0.000 0.524 142 T N -0.538 114.257 114.554 0.402 0.000 3.207 142 T HA 0.288 4.633 4.350 -0.008 0.000 0.229 142 T C 0.716 175.582 174.700 0.278 0.000 0.999 142 T CA 0.957 63.251 62.100 0.323 0.000 1.386 142 T CB -0.516 68.540 68.868 0.313 0.000 1.130 142 T HN 0.862 nan 8.240 nan 0.000 0.435 143 S N 0.506 116.243 115.700 0.062 0.000 2.615 143 S HA 0.623 5.088 4.470 -0.008 0.000 0.269 143 S C -3.420 170.935 174.600 -0.408 0.000 1.161 143 S CA -1.576 56.515 58.200 -0.181 0.000 0.817 143 S CB 1.094 64.207 63.200 -0.145 0.000 1.131 143 S HN 0.222 nan 8.310 nan 0.000 0.467 144 P HA 0.457 nan 4.420 nan 0.000 0.265 144 P C -0.924 176.132 177.300 -0.406 0.000 1.193 144 P CA 0.334 63.111 63.100 -0.538 0.000 0.765 144 P CB 0.388 31.648 31.700 -0.733 0.000 0.823 145 A N 2.270 124.971 122.820 -0.199 0.000 2.587 145 A HA 0.700 5.015 4.320 -0.008 0.000 0.293 145 A C -0.984 176.640 177.584 0.067 0.000 1.087 145 A CA -0.490 51.480 52.037 -0.111 0.000 0.692 145 A CB 1.599 20.373 19.000 -0.376 0.000 1.291 145 A HN 0.358 nan 8.150 nan 0.000 0.407 146 S N -0.263 115.553 115.700 0.192 0.000 2.561 146 S HA 0.387 4.852 4.470 -0.008 0.000 0.303 146 S C 0.493 175.211 174.600 0.197 0.000 1.110 146 S CA -0.114 58.167 58.200 0.134 0.000 1.034 146 S CB 1.552 64.775 63.200 0.038 0.000 1.010 146 S HN 0.790 nan 8.310 nan 0.000 0.482 147 E N 2.425 122.780 120.200 0.257 0.000 2.106 147 E HA -0.119 4.226 4.350 -0.008 0.000 0.192 147 E C 1.638 178.263 176.600 0.042 0.000 0.984 147 E CA 1.878 58.364 56.400 0.143 0.000 0.806 147 E CB -0.032 29.685 29.700 0.029 0.000 0.750 147 E HN 0.875 nan 8.360 nan 0.000 0.458 148 T N -1.897 112.677 114.554 0.033 0.000 3.023 148 T HA -0.091 4.254 4.350 -0.008 0.000 0.266 148 T C 0.688 175.393 174.700 0.008 0.000 1.093 148 T CA 0.763 62.865 62.100 0.003 0.000 1.129 148 T CB 0.137 69.000 68.868 -0.009 0.000 0.899 148 T HN -0.056 nan 8.240 nan 0.000 0.491 149 D N 2.356 122.773 120.400 0.027 0.000 2.434 149 D HA 0.311 4.946 4.640 -0.008 0.000 0.275 149 D C -1.866 174.481 176.300 0.078 0.000 1.172 149 D CA -2.703 51.321 54.000 0.039 0.000 0.916 149 D CB 1.621 42.434 40.800 0.022 0.000 1.041 149 D HN 0.021 nan 8.370 nan 0.000 0.501 150 P HA -0.105 nan 4.420 nan 0.000 0.230 150 P C 1.185 178.518 177.300 0.055 0.000 1.158 150 P CA 0.820 63.952 63.100 0.053 0.000 0.769 150 P CB -0.041 31.675 31.700 0.026 0.000 0.807 151 T N -4.923 109.671 114.554 0.066 0.000 3.055 151 T HA -0.125 4.220 4.350 -0.008 0.000 0.265 151 T C 0.718 175.474 174.700 0.093 0.000 1.111 151 T CA -0.190 61.949 62.100 0.064 0.000 1.118 151 T CB -1.128 67.774 68.868 0.057 0.000 0.909 151 T HN -0.050 nan 8.240 nan 0.000 0.501 152 Y N 3.351 123.638 120.300 -0.021 0.000 2.544 152 Y HA 0.417 4.961 4.550 -0.009 0.000 0.330 152 Y C 0.987 176.854 175.900 -0.055 0.000 1.136 152 Y CA -0.463 57.614 58.100 -0.038 0.000 1.417 152 Y CB -0.206 38.222 38.460 -0.053 0.000 1.229 152 Y HN 0.618 nan 8.280 nan 0.000 0.532 153 A N 4.663 127.156 122.820 -0.544 0.000 5.483 153 A HA -0.358 3.957 4.320 -0.008 0.000 0.309 153 A C 0.852 178.297 177.584 -0.232 0.000 1.898 153 A CA 1.609 53.330 52.037 -0.527 0.000 0.716 153 A CB -1.498 16.953 19.000 -0.915 0.000 1.309 153 A HN 0.847 nan 8.150 nan 0.000 0.380 154 E N 1.018 121.095 120.200 -0.204 0.000 2.585 154 E HA 0.263 4.608 4.350 -0.008 0.000 0.206 154 E C 0.442 177.001 176.600 -0.068 0.000 1.007 154 E CA 0.372 56.731 56.400 -0.068 0.000 1.028 154 E CB -0.027 29.680 29.700 0.012 0.000 1.087 154 E HN 0.667 nan 8.360 nan 0.000 0.455 155 N N 0.603 119.233 118.700 -0.117 0.000 2.693 155 N HA -0.263 4.472 4.740 -0.008 0.000 0.249 155 N C 0.750 176.177 175.510 -0.138 0.000 1.119 155 N CA 0.464 53.466 53.050 -0.080 0.000 0.717 155 N CB -0.805 37.673 38.487 -0.015 0.000 1.071 155 N HN 0.565 nan 8.380 nan 0.000 0.555 156 G N -0.050 108.637 108.800 -0.187 0.000 2.166 156 G HA2 -0.365 3.590 3.960 -0.008 0.000 0.260 156 G HA3 -0.365 3.590 3.960 -0.008 0.000 0.260 156 G C 0.184 175.053 174.900 -0.052 0.000 0.986 156 G CA 0.723 45.700 45.100 -0.205 0.000 0.683 156 G HN 0.641 nan 8.290 nan 0.000 0.527 157 R N -0.734 119.766 120.500 -0.001 0.000 2.583 157 R HA 0.316 4.651 4.340 -0.008 0.000 0.274 157 R C 0.147 176.494 176.300 0.078 0.000 0.998 157 R CA -0.006 56.112 56.100 0.031 0.000 1.081 157 R CB 0.413 30.714 30.300 0.003 0.000 0.940 157 R HN 0.305 nan 8.270 nan 0.000 0.413 158 L N 4.204 125.426 121.223 -0.002 0.000 2.341 158 L HA 0.406 4.741 4.340 -0.008 0.000 0.278 158 L C -1.498 175.212 176.870 -0.267 0.000 1.005 158 L CA -0.501 54.339 54.840 0.001 0.000 0.818 158 L CB 1.163 43.221 42.059 -0.001 0.000 1.259 158 L HN 0.394 nan 8.230 nan 0.000 0.418 159 Y N 1.935 122.259 120.300 0.041 0.000 2.509 159 Y HA 0.501 5.047 4.550 -0.007 0.000 0.341 159 Y C -0.423 175.535 175.900 0.098 0.000 1.038 159 Y CA -0.758 57.370 58.100 0.048 0.000 1.089 159 Y CB 1.597 40.109 38.460 0.087 0.000 1.241 159 Y HN 0.537 nan 8.280 nan 0.000 0.468 160 D N 2.267 122.818 120.400 0.251 0.000 2.462 160 D HA 0.126 4.761 4.640 -0.008 0.000 0.249 160 D C -0.379 176.098 176.300 0.294 0.000 1.117 160 D CA -0.372 53.841 54.000 0.356 0.000 0.900 160 D CB -0.117 40.807 40.800 0.207 0.000 1.039 160 D HN 0.603 nan 8.370 nan 0.000 0.516 161 N N 3.360 122.242 118.700 0.302 0.000 2.714 161 N HA -0.242 4.493 4.740 -0.008 0.000 0.252 161 N C 0.986 176.597 175.510 0.169 0.000 1.014 161 N CA 1.935 55.108 53.050 0.205 0.000 0.735 161 N CB -1.094 37.484 38.487 0.152 0.000 0.924 161 N HN 0.819 nan 8.380 nan 0.000 0.540 162 G N -2.440 106.476 108.800 0.193 0.000 2.268 162 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.240 162 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.240 162 G C 0.262 175.323 174.900 0.268 0.000 1.010 162 G CA 0.424 45.613 45.100 0.149 0.000 0.618 162 G HN 0.701 nan 8.290 nan 0.000 0.516 163 T N 2.221 116.927 114.554 0.253 0.000 2.749 163 T HA 0.515 4.860 4.350 -0.008 0.000 0.295 163 T C 0.233 175.044 174.700 0.184 0.000 0.936 163 T CA -0.235 61.988 62.100 0.205 0.000 1.060 163 T CB 1.786 70.726 68.868 0.121 0.000 0.904 163 T HN 0.643 nan 8.240 nan 0.000 0.500 164 L N 5.348 126.643 121.223 0.119 0.000 2.534 164 L HA 0.176 4.511 4.340 -0.008 0.000 0.271 164 L C 0.791 177.572 176.870 -0.149 0.000 1.178 164 L CA 0.438 55.136 54.840 -0.236 0.000 0.907 164 L CB -0.116 41.818 42.059 -0.209 0.000 1.164 164 L HN 0.710 nan 8.230 nan 0.000 0.482 165 L N 4.651 125.737 121.223 -0.229 0.000 2.130 165 L HA 0.407 4.742 4.340 -0.008 0.000 0.200 165 L C 1.146 178.065 176.870 0.081 0.000 1.075 165 L CA 0.696 55.451 54.840 -0.141 0.000 0.768 165 L CB -0.524 41.251 42.059 -0.473 0.000 0.933 165 L HN 0.870 nan 8.230 nan 0.000 0.451 166 G N -1.785 107.036 108.800 0.034 0.000 2.313 166 G HA2 0.422 4.377 3.960 -0.008 0.000 0.296 166 G HA3 0.422 4.377 3.960 -0.008 0.000 0.296 166 G C -1.362 173.667 174.900 0.214 0.000 1.356 166 G CA -0.227 44.972 45.100 0.165 0.000 0.833 166 G HN 0.235 nan 8.290 nan 0.000 0.552 167 G N -2.014 106.896 108.800 0.183 0.000 3.108 167 G HA2 0.508 4.463 3.960 -0.008 0.000 0.268 167 G HA3 0.508 4.463 3.960 -0.008 0.000 0.268 167 G C 0.214 175.109 174.900 -0.009 0.000 1.361 167 G CA -0.189 44.959 45.100 0.081 0.000 1.047 167 G HN 0.664 nan 8.290 nan 0.000 0.540 168 Y N 0.192 120.255 120.300 -0.395 0.000 2.263 168 Y HA 0.147 4.693 4.550 -0.006 0.000 0.292 168 Y C 1.779 177.645 175.900 -0.056 0.000 1.130 168 Y CA 1.154 59.010 58.100 -0.406 0.000 1.179 168 Y CB -0.039 38.141 38.460 -0.467 0.000 0.998 168 Y HN 0.287 nan 8.280 nan 0.000 0.532 169 T N 2.409 116.940 114.554 -0.039 0.000 2.889 169 T HA 0.103 4.448 4.350 -0.008 0.000 0.291 169 T C -0.228 174.419 174.700 -0.087 0.000 0.995 169 T CA -0.326 61.723 62.100 -0.085 0.000 1.092 169 T CB 0.366 69.216 68.868 -0.030 0.000 0.954 169 T HN 0.294 nan 8.240 nan 0.000 0.506 170 N N 1.774 120.393 118.700 -0.136 0.000 2.738 170 N HA -0.152 4.583 4.740 -0.008 0.000 0.249 170 N C -0.636 174.807 175.510 -0.111 0.000 1.047 170 N CA 0.473 53.449 53.050 -0.124 0.000 0.707 170 N CB -0.952 37.489 38.487 -0.078 0.000 0.937 170 N HN 0.739 nan 8.380 nan 0.000 0.545 171 D N 0.330 120.639 120.400 -0.151 0.000 2.688 171 D HA 0.126 4.761 4.640 -0.008 0.000 0.228 171 D C 1.501 177.697 176.300 -0.172 0.000 1.116 171 D CA 0.321 54.279 54.000 -0.070 0.000 1.023 171 D CB 0.013 40.885 40.800 0.121 0.000 1.100 171 D HN 0.389 nan 8.370 nan 0.000 0.487 172 T N -0.866 113.582 114.554 -0.177 0.000 2.915 172 T HA -0.128 4.217 4.350 -0.008 0.000 0.269 172 T C 1.462 176.013 174.700 -0.248 0.000 1.071 172 T CA 0.570 62.556 62.100 -0.190 0.000 1.132 172 T CB -0.050 68.732 68.868 -0.143 0.000 0.878 172 T HN 0.166 nan 8.240 nan 0.000 0.479 173 N N 1.491 119.955 118.700 -0.394 0.000 2.463 173 N HA 0.103 4.839 4.740 -0.008 0.000 0.181 173 N C 1.440 176.614 175.510 -0.560 0.000 1.078 173 N CA 0.851 53.525 53.050 -0.625 0.000 0.902 173 N CB -0.157 37.532 38.487 -1.329 0.000 0.970 173 N HN 0.724 nan 8.380 nan 0.000 0.451 174 G N 1.076 109.662 108.800 -0.357 0.000 2.272 174 G HA2 -0.288 3.668 3.960 -0.008 0.000 0.280 174 G HA3 -0.288 3.668 3.960 -0.008 0.000 0.280 174 G C 0.237 175.054 174.900 -0.138 0.000 1.067 174 G CA 0.113 45.114 45.100 -0.164 0.000 0.902 174 G HN 0.326 nan 8.290 nan 0.000 0.500 175 Y N -1.285 118.941 120.300 -0.124 0.000 2.516 175 Y HA 0.395 4.941 4.550 -0.006 0.000 0.291 175 Y C 1.418 176.901 175.900 -0.695 0.000 1.131 175 Y CA -0.029 57.816 58.100 -0.425 0.000 1.281 175 Y CB -0.071 38.048 38.460 -0.568 0.000 1.013 175 Y HN 0.375 nan 8.280 nan 0.000 0.554 176 F N -2.201 117.750 119.950 0.001 0.000 2.611 176 F HA 0.428 4.949 4.527 -0.010 0.000 0.324 176 F C -0.036 175.567 175.800 -0.328 0.000 1.061 176 F CA -1.638 56.269 58.000 -0.155 0.000 0.954 176 F CB 0.969 39.975 39.000 0.010 0.000 1.301 176 F HN -0.247 nan 8.300 nan 0.000 0.482 177 H N 0.386 119.457 119.070 0.001 0.000 2.525 177 H HA 0.309 4.860 4.556 -0.008 0.000 0.339 177 H C -0.603 174.424 175.328 -0.501 0.000 1.109 177 H CA -0.374 55.576 56.048 -0.164 0.000 1.352 177 H CB 0.674 30.505 29.762 0.116 0.000 1.461 177 H HN 0.457 nan 8.280 nan 0.000 0.533 178 H N 4.151 123.026 119.070 -0.325 0.000 2.471 178 H HA 0.059 4.611 4.556 -0.006 0.000 0.234 178 H C -0.656 174.444 175.328 -0.379 0.000 1.388 178 H CA -0.034 55.824 56.048 -0.317 0.000 1.198 178 H CB 0.107 29.632 29.762 -0.395 0.000 1.714 178 H HN 0.743 nan 8.280 nan 0.000 0.536 179 Y N -0.052 120.312 120.300 0.106 0.000 2.706 179 Y HA 0.322 4.867 4.550 -0.007 0.000 0.255 179 Y C 1.568 177.474 175.900 0.010 0.000 1.163 179 Y CA 0.039 58.157 58.100 0.030 0.000 1.174 179 Y CB 0.859 39.309 38.460 -0.016 0.000 1.200 179 Y HN 0.661 nan 8.280 nan 0.000 0.544 180 G N 0.388 109.272 108.800 0.139 0.000 2.598 180 G HA2 -0.035 3.920 3.960 -0.008 0.000 0.244 180 G HA3 -0.035 3.920 3.960 -0.008 0.000 0.244 180 G C 0.238 175.153 174.900 0.026 0.000 1.302 180 G CA -0.496 44.648 45.100 0.073 0.000 0.903 180 G HN 0.716 nan 8.290 nan 0.000 0.575 181 G N -1.292 107.489 108.800 -0.033 0.000 2.432 181 G HA2 0.699 4.654 3.960 -0.008 0.000 0.331 181 G HA3 0.699 4.654 3.960 -0.008 0.000 0.331 181 G C 0.040 174.834 174.900 -0.176 0.000 1.170 181 G CA 0.984 46.017 45.100 -0.111 0.000 0.943 181 G HN 1.263 nan 8.290 nan 0.000 0.483 182 T N -0.692 113.670 114.554 -0.320 0.000 2.918 182 T HA 0.255 4.600 4.350 -0.008 0.000 0.302 182 T C 0.740 175.135 174.700 -0.507 0.000 1.045 182 T CA 0.130 61.964 62.100 -0.444 0.000 1.114 182 T CB 0.787 69.271 68.868 -0.640 0.000 0.965 182 T HN 0.603 nan 8.240 nan 0.000 0.540 183 D N 2.478 122.669 120.400 -0.348 0.000 2.440 183 D HA 0.073 4.708 4.640 -0.008 0.000 0.216 183 D C 0.535 176.842 176.300 0.011 0.000 1.150 183 D CA -0.427 53.479 54.000 -0.156 0.000 0.832 183 D CB -0.753 40.030 40.800 -0.028 0.000 0.992 183 D HN 0.644 nan 8.370 nan 0.000 0.502 184 F N 0.274 120.205 119.950 -0.031 0.000 3.006 184 F HA -0.314 4.208 4.527 -0.008 0.000 0.289 184 F C 1.781 177.583 175.800 0.004 0.000 0.772 184 F CA 0.751 58.744 58.000 -0.011 0.000 1.162 184 F CB -2.496 36.495 39.000 -0.014 0.000 1.382 184 F HN 0.188 nan 8.300 nan 0.000 0.406 185 S N -1.349 114.408 115.700 0.094 0.000 2.461 185 S HA 0.225 4.690 4.470 -0.008 0.000 0.228 185 S C 0.802 175.438 174.600 0.059 0.000 1.005 185 S CA 0.578 58.822 58.200 0.073 0.000 0.942 185 S CB 0.285 63.503 63.200 0.031 0.000 0.776 185 S HN 0.748 nan 8.310 nan 0.000 0.514 186 S N -1.138 114.587 115.700 0.042 0.000 2.607 186 S HA 0.525 4.990 4.470 -0.008 0.000 0.273 186 S C 0.084 174.745 174.600 0.101 0.000 1.148 186 S CA -0.721 57.513 58.200 0.058 0.000 0.833 186 S CB 0.493 63.684 63.200 -0.015 0.000 1.130 186 S HN 0.024 nan 8.310 nan 0.000 0.470 187 Y N 1.268 121.570 120.300 0.004 0.000 2.128 187 Y HA -0.083 4.462 4.550 -0.007 0.000 0.284 187 Y C 2.373 178.196 175.900 -0.129 0.000 1.154 187 Y CA 2.365 60.491 58.100 0.043 0.000 1.149 187 Y CB -0.577 38.038 38.460 0.258 0.000 0.976 187 Y HN 1.006 nan 8.280 nan 0.000 0.505 188 E N -0.483 119.427 120.200 -0.484 0.000 2.058 188 E HA -0.260 4.085 4.350 -0.008 0.000 0.194 188 E C 2.147 178.529 176.600 -0.363 0.000 0.997 188 E CA 1.451 57.256 56.400 -0.992 0.000 0.801 188 E CB -0.437 28.389 29.700 -1.458 0.000 0.746 188 E HN 0.545 nan 8.360 nan 0.000 0.450 189 D N -0.547 119.702 120.400 -0.253 0.000 2.123 189 D HA -0.143 4.492 4.640 -0.008 0.000 0.196 189 D C 1.853 178.061 176.300 -0.154 0.000 0.992 189 D CA 1.485 55.382 54.000 -0.171 0.000 0.833 189 D CB -0.231 40.485 40.800 -0.140 0.000 0.954 189 D HN 0.329 nan 8.370 nan 0.000 0.455 190 G N 0.164 108.890 108.800 -0.124 0.000 2.534 190 G HA2 -0.077 3.879 3.960 -0.008 0.000 0.217 190 G HA3 -0.077 3.879 3.960 -0.008 0.000 0.217 190 G C 1.818 176.700 174.900 -0.030 0.000 1.128 190 G CA 0.071 45.132 45.100 -0.066 0.000 0.784 190 G HN 0.322 nan 8.290 nan 0.000 0.542 191 I N -1.506 118.960 120.570 -0.173 0.000 2.556 191 I HA 0.088 4.253 4.170 -0.008 0.000 0.251 191 I C 1.811 177.666 176.117 -0.437 0.000 1.105 191 I CA 0.566 61.669 61.300 -0.329 0.000 1.436 191 I CB 0.157 37.841 38.000 -0.526 0.000 1.139 191 I HN 0.089 nan 8.210 nan 0.000 0.438 192 Y N 0.708 120.889 120.300 -0.199 0.000 2.478 192 Y HA 0.241 4.786 4.550 -0.009 0.000 0.261 192 Y C 1.073 176.860 175.900 -0.188 0.000 1.127 192 Y CA -0.168 57.715 58.100 -0.362 0.000 1.288 192 Y CB 0.150 38.346 38.460 -0.441 0.000 1.084 192 Y HN -0.095 nan 8.280 nan 0.000 0.530 193 R N 0.511 121.001 120.500 -0.017 0.000 2.674 193 R HA 0.252 4.587 4.340 -0.008 0.000 0.266 193 R C -0.490 175.770 176.300 -0.066 0.000 1.016 193 R CA -1.080 55.024 56.100 0.006 0.000 1.062 193 R CB 0.452 30.717 30.300 -0.059 0.000 1.142 193 R HN -0.010 nan 8.270 nan 0.000 0.517 194 N N 1.381 120.034 118.700 -0.077 0.000 2.492 194 N HA 0.007 4.742 4.740 -0.008 0.000 0.262 194 N C -0.518 174.796 175.510 -0.328 0.000 1.202 194 N CA -0.222 52.733 53.050 -0.159 0.000 0.926 194 N CB 0.459 38.852 38.487 -0.157 0.000 1.078 194 N HN 0.273 nan 8.380 nan 0.000 0.454 195 L N 5.062 126.029 121.223 -0.428 0.000 2.385 195 L HA 0.191 4.526 4.340 -0.008 0.000 0.281 195 L C -0.182 176.370 176.870 -0.530 0.000 1.106 195 L CA 0.369 54.771 54.840 -0.729 0.000 0.856 195 L CB -1.173 40.392 42.059 -0.822 0.000 1.186 195 L HN 0.501 nan 8.230 nan 0.000 0.453 196 F N 1.224 121.038 119.950 -0.227 0.000 2.192 196 F HA -0.383 4.139 4.527 -0.009 0.000 0.317 196 F C 1.371 177.066 175.800 -0.175 0.000 1.454 196 F CA 1.609 59.517 58.000 -0.152 0.000 0.932 196 F CB -1.378 37.553 39.000 -0.115 0.000 4.108 196 F HN 0.716 nan 8.300 nan 0.000 0.138 197 D N 1.186 121.622 120.400 0.060 0.000 2.424 197 D HA 0.277 4.912 4.640 -0.008 0.000 0.220 197 D C -0.038 176.142 176.300 -0.201 0.000 1.150 197 D CA 0.108 54.061 54.000 -0.079 0.000 0.831 197 D CB -0.758 40.023 40.800 -0.032 0.000 0.981 197 D HN 0.421 nan 8.370 nan 0.000 0.500 198 L N 1.130 122.221 121.223 -0.219 0.000 2.360 198 L HA 0.382 4.717 4.340 -0.008 0.000 0.276 198 L C 0.775 177.460 176.870 -0.308 0.000 1.121 198 L CA -0.907 53.754 54.840 -0.299 0.000 0.845 198 L CB 0.807 42.606 42.059 -0.434 0.000 1.143 198 L HN 0.009 nan 8.230 nan 0.000 0.452 199 A N 2.736 125.330 122.820 -0.376 0.000 2.505 199 A HA 0.013 4.328 4.320 -0.008 0.000 0.271 199 A C -0.023 177.571 177.584 0.018 0.000 1.112 199 A CA -0.216 51.508 52.037 -0.521 0.000 0.781 199 A CB -0.374 18.190 19.000 -0.727 0.000 1.059 199 A HN 0.737 nan 8.150 nan 0.000 0.508 200 D N 2.625 123.058 120.400 0.054 0.000 2.339 200 D HA 0.339 4.974 4.640 -0.008 0.000 0.256 200 D C 0.061 176.454 176.300 0.155 0.000 1.214 200 D CA 0.186 54.279 54.000 0.154 0.000 0.877 200 D CB 0.305 41.216 40.800 0.185 0.000 1.111 200 D HN 0.484 nan 8.370 nan 0.000 0.478 201 L N 3.659 124.881 121.223 -0.001 0.000 2.453 201 L HA 0.109 4.444 4.340 -0.008 0.000 0.272 201 L C 0.757 177.321 176.870 -0.510 0.000 1.182 201 L CA -0.243 54.416 54.840 -0.301 0.000 0.858 201 L CB 0.392 42.249 42.059 -0.338 0.000 1.120 201 L HN 0.424 nan 8.230 nan 0.000 0.474 202 N N 2.199 120.531 118.700 -0.614 0.000 2.719 202 N HA 0.081 4.816 4.740 -0.008 0.000 0.243 202 N C 0.455 175.715 175.510 -0.416 0.000 1.104 202 N CA -0.162 52.518 53.050 -0.617 0.000 0.981 202 N CB 0.918 39.131 38.487 -0.457 0.000 1.290 202 N HN 0.467 nan 8.380 nan 0.000 0.513 203 Q N 0.838 120.321 119.800 -0.528 0.000 2.364 203 Q HA -0.082 4.253 4.340 -0.008 0.000 0.207 203 Q C 1.218 176.998 176.000 -0.366 0.000 0.970 203 Q CA 0.889 56.240 55.803 -0.755 0.000 0.888 203 Q CB 0.102 27.738 28.738 -1.837 0.000 0.951 203 Q HN 0.536 nan 8.270 nan 0.000 0.469 204 Q N 0.689 120.413 119.800 -0.128 0.000 2.311 204 Q HA -0.023 4.312 4.340 -0.008 0.000 0.203 204 Q C 0.009 176.049 176.000 0.066 0.000 0.954 204 Q CA 0.295 56.139 55.803 0.069 0.000 0.885 204 Q CB 0.030 28.868 28.738 0.168 0.000 0.963 204 Q HN 0.262 nan 8.270 nan 0.000 0.471 205 N N 0.136 118.841 118.700 0.007 0.000 2.468 205 N HA -0.068 4.667 4.740 -0.008 0.000 0.265 205 N C 0.681 176.229 175.510 0.063 0.000 1.199 205 N CA 0.764 53.836 53.050 0.036 0.000 0.928 205 N CB 1.031 39.537 38.487 0.033 0.000 1.059 205 N HN 0.297 nan 8.380 nan 0.000 0.467 206 S N 2.600 118.353 115.700 0.089 0.000 2.383 206 S HA -0.155 4.310 4.470 -0.008 0.000 0.229 206 S C 1.651 176.311 174.600 0.101 0.000 1.030 206 S CA 1.578 59.840 58.200 0.104 0.000 1.002 206 S CB -0.467 62.790 63.200 0.095 0.000 0.829 206 S HN 0.651 nan 8.310 nan 0.000 0.467 207 T N 2.872 117.485 114.554 0.099 0.000 2.746 207 T HA 0.068 4.413 4.350 -0.008 0.000 0.267 207 T C 1.727 176.438 174.700 0.018 0.000 1.039 207 T CA 1.330 63.474 62.100 0.074 0.000 1.142 207 T CB -0.313 68.627 68.868 0.121 0.000 0.866 207 T HN 0.302 nan 8.240 nan 0.000 0.444 208 I N 1.653 122.204 120.570 -0.033 0.000 2.252 208 I HA -0.087 4.079 4.170 -0.008 0.000 0.245 208 I C 2.408 178.553 176.117 0.045 0.000 1.102 208 I CA 1.319 62.561 61.300 -0.097 0.000 1.385 208 I CB -1.290 36.566 38.000 -0.239 0.000 1.064 208 I HN 0.272 nan 8.210 nan 0.000 0.414 209 D N 0.906 121.368 120.400 0.103 0.000 2.104 209 D HA -0.177 4.458 4.640 -0.008 0.000 0.194 209 D C 2.229 178.693 176.300 0.274 0.000 0.994 209 D CA 1.889 56.074 54.000 0.308 0.000 0.830 209 D CB 0.226 41.243 40.800 0.362 0.000 0.959 209 D HN 0.108 nan 8.370 nan 0.000 0.452 210 S N -1.368 114.444 115.700 0.186 0.000 2.368 210 S HA -0.147 4.318 4.470 -0.008 0.000 0.224 210 S C 1.646 176.333 174.600 0.146 0.000 1.029 210 S CA 0.882 59.169 58.200 0.144 0.000 0.988 210 S CB -0.611 62.656 63.200 0.111 0.000 0.838 210 S HN 0.459 nan 8.310 nan 0.000 0.462 211 Y N 2.308 122.624 120.300 0.027 0.000 2.145 211 Y HA -0.112 4.434 4.550 -0.007 0.000 0.286 211 Y C 1.847 177.783 175.900 0.061 0.000 1.145 211 Y CA 1.386 59.492 58.100 0.010 0.000 1.148 211 Y CB -0.450 37.965 38.460 -0.076 0.000 0.981 211 Y HN 0.137 nan 8.280 nan 0.000 0.507 212 L N -0.010 121.261 121.223 0.079 0.000 2.093 212 L HA -0.208 4.127 4.340 -0.008 0.000 0.208 212 L C 2.424 179.464 176.870 0.283 0.000 1.085 212 L CA 1.577 56.466 54.840 0.081 0.000 0.755 212 L CB -0.508 41.629 42.059 0.130 0.000 0.904 212 L HN 0.140 nan 8.230 nan 0.000 0.435 213 K N -0.566 120.001 120.400 0.279 0.000 2.026 213 K HA -0.177 4.138 4.320 -0.008 0.000 0.208 213 K C 2.432 179.007 176.600 -0.042 0.000 1.048 213 K CA 1.647 58.023 56.287 0.149 0.000 0.929 213 K CB -0.281 32.269 32.500 0.084 0.000 0.713 213 K HN 0.103 nan 8.250 nan 0.000 0.439 214 S N 0.510 116.171 115.700 -0.065 0.000 2.368 214 S HA -0.149 4.316 4.470 -0.008 0.000 0.225 214 S C 2.053 176.569 174.600 -0.141 0.000 1.030 214 S CA 1.242 59.363 58.200 -0.132 0.000 0.999 214 S CB -0.207 62.936 63.200 -0.095 0.000 0.844 214 S HN 0.373 nan 8.310 nan 0.000 0.459 215 A N 1.093 123.833 122.820 -0.133 0.000 1.877 215 A HA -0.025 4.290 4.320 -0.008 0.000 0.216 215 A C 2.110 179.796 177.584 0.171 0.000 1.186 215 A CA 1.622 53.672 52.037 0.021 0.000 0.620 215 A CB -0.859 18.162 19.000 0.034 0.000 0.822 215 A HN 0.580 nan 8.150 nan 0.000 0.443 216 I N -0.186 120.409 120.570 0.042 0.000 2.361 216 I HA -0.169 3.996 4.170 -0.008 0.000 0.251 216 I C 2.040 178.088 176.117 -0.116 0.000 1.133 216 I CA 1.508 62.699 61.300 -0.182 0.000 1.413 216 I CB -0.269 37.497 38.000 -0.390 0.000 1.073 216 I HN 0.257 nan 8.210 nan 0.000 0.424 217 K N -0.619 119.658 120.400 -0.205 0.000 2.148 217 K HA -0.085 4.230 4.320 -0.008 0.000 0.204 217 K C 2.043 178.543 176.600 -0.167 0.000 1.050 217 K CA 1.294 57.396 56.287 -0.309 0.000 0.942 217 K CB -0.191 31.907 32.500 -0.670 0.000 0.724 217 K HN 0.217 nan 8.250 nan 0.000 0.446 218 V N 0.176 119.974 119.914 -0.193 0.000 2.287 218 V HA -0.252 3.863 4.120 -0.008 0.000 0.248 218 V C 1.722 177.578 176.094 -0.397 0.000 1.053 218 V CA 1.869 63.960 62.300 -0.348 0.000 1.027 218 V CB -0.499 31.042 31.823 -0.470 0.000 0.646 218 V HN 0.430 nan 8.190 nan 0.000 0.447 219 W N -0.616 120.657 121.300 -0.045 0.000 2.453 219 W HA 0.060 4.715 4.660 -0.009 0.000 0.289 219 W C 2.277 178.811 176.519 0.025 0.000 1.215 219 W CA 0.350 57.679 57.345 -0.026 0.000 1.297 219 W CB -0.525 28.898 29.460 -0.062 0.000 1.113 219 W HN 0.125 nan 8.180 nan 0.000 0.551 220 L N 0.161 121.491 121.223 0.179 0.000 2.079 220 L HA -0.239 4.096 4.340 -0.008 0.000 0.210 220 L C 1.734 178.700 176.870 0.160 0.000 1.081 220 L CA 1.234 56.177 54.840 0.172 0.000 0.752 220 L CB -0.683 41.492 42.059 0.195 0.000 0.896 220 L HN -0.076 nan 8.230 nan 0.000 0.433 221 D N -0.706 119.761 120.400 0.112 0.000 2.312 221 D HA -0.095 4.540 4.640 -0.008 0.000 0.211 221 D C 2.037 178.352 176.300 0.026 0.000 0.964 221 D CA 0.790 54.824 54.000 0.058 0.000 0.877 221 D CB 0.098 40.903 40.800 0.009 0.000 0.924 221 D HN 0.228 nan 8.370 nan 0.000 0.515 222 M N -0.866 118.770 119.600 0.060 0.000 2.618 222 M HA 0.161 4.636 4.480 -0.008 0.000 0.240 222 M C 1.184 177.637 176.300 0.255 0.000 1.123 222 M CA 0.336 55.734 55.300 0.163 0.000 1.060 222 M CB -0.252 32.499 32.600 0.251 0.000 1.535 222 M HN 0.112 nan 8.290 nan 0.000 0.507 223 G N 2.102 111.031 108.800 0.215 0.000 2.130 223 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.216 223 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.216 223 G C 0.257 175.310 174.900 0.255 0.000 0.999 223 G CA 0.236 45.461 45.100 0.208 0.000 0.686 223 G HN 0.610 nan 8.290 nan 0.000 0.515 224 I N -2.512 118.237 120.570 0.299 0.000 2.948 224 I HA 0.385 4.550 4.170 -0.008 0.000 0.290 224 I C 0.534 176.799 176.117 0.247 0.000 1.226 224 I CA 0.250 61.723 61.300 0.289 0.000 1.413 224 I CB 0.566 38.758 38.000 0.321 0.000 1.352 224 I HN -0.064 nan 8.210 nan 0.000 0.597 225 D N 3.435 123.996 120.400 0.269 0.000 2.398 225 D HA 0.300 4.935 4.640 -0.008 0.000 0.210 225 D C 0.546 177.055 176.300 0.348 0.000 1.094 225 D CA 0.328 54.505 54.000 0.295 0.000 0.839 225 D CB 1.246 42.244 40.800 0.329 0.000 0.963 225 D HN 0.871 nan 8.370 nan 0.000 0.506 226 G N 0.375 109.323 108.800 0.247 0.000 2.489 226 G HA2 0.524 4.479 3.960 -0.008 0.000 0.291 226 G HA3 0.524 4.479 3.960 -0.008 0.000 0.291 226 G C -1.848 173.063 174.900 0.017 0.000 1.487 226 G CA -0.732 44.458 45.100 0.149 0.000 0.795 226 G HN 0.000 nan 8.290 nan 0.000 0.513 227 I N 0.640 121.126 120.570 -0.140 0.000 2.534 227 I HA 0.481 4.646 4.170 -0.008 0.000 0.288 227 I C -0.199 175.528 176.117 -0.649 0.000 1.077 227 I CA -0.926 60.221 61.300 -0.254 0.000 1.051 227 I CB 2.351 40.247 38.000 -0.172 0.000 1.234 227 I HN 0.324 nan 8.210 nan 0.000 0.425 228 R N 6.159 126.191 120.500 -0.781 0.000 2.215 228 R HA 0.445 4.780 4.340 -0.008 0.000 0.336 228 R C -1.686 174.370 176.300 -0.407 0.000 0.996 228 R CA -0.783 54.614 56.100 -1.170 0.000 0.847 228 R CB 1.180 30.529 30.300 -1.586 0.000 1.127 228 R HN 0.533 nan 8.270 nan 0.000 0.465 229 L N 4.372 125.446 121.223 -0.248 0.000 2.265 229 L HA 0.237 4.572 4.340 -0.008 0.000 0.288 229 L C -0.308 176.628 176.870 0.111 0.000 1.058 229 L CA -0.122 54.753 54.840 0.058 0.000 0.809 229 L CB 1.156 43.312 42.059 0.163 0.000 1.179 229 L HN 0.560 nan 8.230 nan 0.000 0.429 230 D N 4.474 124.985 120.400 0.185 0.000 2.350 230 D HA 0.460 5.096 4.640 -0.008 0.000 0.249 230 D C 0.505 176.913 176.300 0.179 0.000 1.119 230 D CA 0.743 54.880 54.000 0.229 0.000 0.886 230 D CB 0.961 41.958 40.800 0.328 0.000 1.195 230 D HN 0.938 nan 8.370 nan 0.000 0.437 231 A N 2.528 125.457 122.820 0.182 0.000 2.739 231 A HA -0.166 4.149 4.320 -0.008 0.000 0.296 231 A C 1.398 179.019 177.584 0.062 0.000 1.488 231 A CA 0.914 53.064 52.037 0.188 0.000 0.746 231 A CB -2.372 16.789 19.000 0.267 0.000 1.047 231 A HN 1.094 nan 8.150 nan 0.000 0.477 232 V N -1.239 118.648 119.914 -0.046 0.000 2.970 232 V HA -0.140 3.976 4.120 -0.008 0.000 0.260 232 V C 2.029 177.843 176.094 -0.466 0.000 1.100 232 V CA 2.197 64.412 62.300 -0.143 0.000 1.122 232 V CB -0.665 31.073 31.823 -0.142 0.000 0.721 232 V HN 0.958 nan 8.190 nan 0.000 0.483 233 K N -0.677 119.194 120.400 -0.882 0.000 2.504 233 K HA -0.082 4.233 4.320 -0.008 0.000 0.195 233 K C 1.400 177.504 176.600 -0.827 0.000 1.036 233 K CA 1.320 56.736 56.287 -1.452 0.000 0.984 233 K CB -0.409 30.811 32.500 -2.132 0.000 0.788 233 K HN 0.616 nan 8.250 nan 0.000 0.488 234 H N -0.041 118.865 119.070 -0.273 0.000 2.652 234 H HA 0.337 4.888 4.556 -0.008 0.000 0.274 234 H C 0.039 175.267 175.328 -0.166 0.000 1.021 234 H CA 0.023 55.955 56.048 -0.192 0.000 1.187 234 H CB 0.260 29.931 29.762 -0.151 0.000 1.505 234 H HN 0.176 nan 8.280 nan 0.000 0.530 235 M N 0.661 120.238 119.600 -0.038 0.000 2.644 235 M HA 0.376 4.851 4.480 -0.008 0.000 0.304 235 M C -2.582 173.749 176.300 0.052 0.000 1.215 235 M CA -1.963 53.328 55.300 -0.015 0.000 0.871 235 M CB 2.645 35.302 32.600 0.095 0.000 1.740 235 M HN -0.227 nan 8.290 nan 0.000 0.464 236 P HA 0.014 nan 4.420 nan 0.000 0.268 236 P C 0.023 177.529 177.300 0.344 0.000 1.204 236 P CA -0.032 63.139 63.100 0.118 0.000 0.768 236 P CB 0.316 32.098 31.700 0.137 0.000 0.842 237 F N 3.920 124.056 119.950 0.309 0.000 2.091 237 F HA -0.210 4.312 4.527 -0.008 0.000 0.299 237 F C 2.157 178.130 175.800 0.288 0.000 1.103 237 F CA 2.612 60.887 58.000 0.459 0.000 1.228 237 F CB -0.958 38.372 39.000 0.550 0.000 0.984 237 F HN 0.379 nan 8.300 nan 0.000 0.477 238 G N -0.774 108.208 108.800 0.304 0.000 2.440 238 G HA2 -0.368 3.587 3.960 -0.008 0.000 0.218 238 G HA3 -0.368 3.587 3.960 -0.008 0.000 0.218 238 G C 1.431 176.380 174.900 0.082 0.000 1.154 238 G CA 0.781 45.995 45.100 0.189 0.000 0.767 238 G HN 0.646 nan 8.290 nan 0.000 0.552 239 W N 1.269 122.593 121.300 0.040 0.000 2.358 239 W HA -0.048 4.607 4.660 -0.008 0.000 0.303 239 W C 2.812 179.351 176.519 0.034 0.000 1.208 239 W CA 1.667 59.038 57.345 0.043 0.000 1.274 239 W CB -0.040 29.442 29.460 0.038 0.000 1.138 239 W HN 0.288 nan 8.180 nan 0.000 0.515 240 Q N 0.072 119.865 119.800 -0.011 0.000 2.172 240 Q HA -0.216 4.119 4.340 -0.008 0.000 0.200 240 Q C 2.189 177.998 176.000 -0.318 0.000 0.964 240 Q CA 1.612 57.334 55.803 -0.136 0.000 0.855 240 Q CB -0.391 28.483 28.738 0.227 0.000 0.918 240 Q HN 0.321 nan 8.270 nan 0.000 0.444 241 K N 1.269 121.378 120.400 -0.486 0.000 2.057 241 K HA -0.240 4.075 4.320 -0.008 0.000 0.207 241 K C 1.793 178.211 176.600 -0.303 0.000 1.049 241 K CA 1.696 57.706 56.287 -0.462 0.000 0.931 241 K CB -0.083 32.083 32.500 -0.556 0.000 0.714 241 K HN 0.112 nan 8.250 nan 0.000 0.440 242 N N -0.069 118.453 118.700 -0.297 0.000 2.069 242 N HA -0.235 4.500 4.740 -0.008 0.000 0.191 242 N C 1.708 177.020 175.510 -0.330 0.000 1.031 242 N CA 1.562 54.453 53.050 -0.265 0.000 0.852 242 N CB -0.384 37.968 38.487 -0.226 0.000 1.018 242 N HN 0.231 nan 8.380 nan 0.000 0.423 243 F N 0.637 120.140 119.950 -0.745 0.000 2.102 243 F HA -0.044 4.478 4.527 -0.008 0.000 0.298 243 F C 2.137 177.701 175.800 -0.394 0.000 1.105 243 F CA 1.283 58.856 58.000 -0.711 0.000 1.239 243 F CB -0.304 37.996 39.000 -1.167 0.000 0.991 243 F HN 0.063 nan 8.300 nan 0.000 0.474 244 M N 0.119 119.507 119.600 -0.353 0.000 2.108 244 M HA -0.233 4.242 4.480 -0.008 0.000 0.261 244 M C 1.988 178.112 176.300 -0.295 0.000 1.066 244 M CA 1.876 56.973 55.300 -0.338 0.000 1.107 244 M CB -1.541 30.919 32.600 -0.234 0.000 1.356 244 M HN 0.202 nan 8.290 nan 0.000 0.406 245 D N 0.263 120.519 120.400 -0.240 0.000 2.144 245 D HA -0.128 4.507 4.640 -0.008 0.000 0.199 245 D C 2.024 178.220 176.300 -0.173 0.000 0.984 245 D CA 1.835 55.732 54.000 -0.170 0.000 0.834 245 D CB 0.126 40.851 40.800 -0.125 0.000 0.955 245 D HN 0.416 nan 8.370 nan 0.000 0.465 246 S N -0.530 115.028 115.700 -0.236 0.000 2.383 246 S HA -0.145 4.320 4.470 -0.008 0.000 0.227 246 S C 2.227 176.689 174.600 -0.231 0.000 1.026 246 S CA 0.830 58.900 58.200 -0.218 0.000 0.981 246 S CB -0.675 62.380 63.200 -0.241 0.000 0.818 246 S HN 0.371 nan 8.310 nan 0.000 0.472 247 I N 1.441 121.798 120.570 -0.356 0.000 2.163 247 I HA -0.121 4.044 4.170 -0.008 0.000 0.240 247 I C 2.423 178.469 176.117 -0.117 0.000 1.081 247 I CA 1.289 62.421 61.300 -0.281 0.000 1.353 247 I CB -0.374 37.379 38.000 -0.412 0.000 1.054 247 I HN 0.273 nan 8.210 nan 0.000 0.407 248 L N -0.302 120.842 121.223 -0.132 0.000 2.201 248 L HA -0.137 4.198 4.340 -0.008 0.000 0.212 248 L C 2.491 179.336 176.870 -0.042 0.000 1.105 248 L CA 0.890 55.684 54.840 -0.077 0.000 0.775 248 L CB -0.518 41.489 42.059 -0.087 0.000 0.913 248 L HN 0.161 nan 8.230 nan 0.000 0.440 249 S N -1.461 114.217 115.700 -0.037 0.000 2.453 249 S HA -0.133 4.332 4.470 -0.008 0.000 0.231 249 S C 1.667 176.290 174.600 0.037 0.000 1.005 249 S CA 0.738 58.933 58.200 -0.009 0.000 0.949 249 S CB -0.140 63.053 63.200 -0.012 0.000 0.774 249 S HN 0.386 nan 8.310 nan 0.000 0.510 250 Y N 1.514 121.759 120.300 -0.092 0.000 2.205 250 Y HA 0.335 4.880 4.550 -0.008 0.000 0.292 250 Y C 0.946 176.808 175.900 -0.063 0.000 1.119 250 Y CA 0.543 58.596 58.100 -0.080 0.000 1.117 250 Y CB 0.380 38.781 38.460 -0.098 0.000 1.037 250 Y HN -0.028 nan 8.280 nan 0.000 0.510 251 R N 0.876 121.384 120.500 0.012 0.000 2.745 251 R HA 0.254 4.589 4.340 -0.008 0.000 0.290 251 R C -3.122 173.179 176.300 0.002 0.000 1.260 251 R CA -1.893 54.176 56.100 -0.051 0.000 1.045 251 R CB 1.330 31.582 30.300 -0.080 0.000 1.257 251 R HN -0.030 nan 8.270 nan 0.000 0.400 252 P HA 0.083 nan 4.420 nan 0.000 0.271 252 P C -0.579 176.746 177.300 0.042 0.000 1.220 252 P CA -0.148 62.954 63.100 0.003 0.000 0.768 252 P CB 1.352 33.053 31.700 0.002 0.000 0.848 253 V N 0.792 120.737 119.914 0.052 0.000 3.078 253 V HA 0.519 4.635 4.120 -0.008 0.000 0.311 253 V C -0.459 175.725 176.094 0.150 0.000 1.138 253 V CA -1.423 60.954 62.300 0.128 0.000 1.007 253 V CB 1.766 33.661 31.823 0.120 0.000 1.045 253 V HN 0.317 nan 8.190 nan 0.000 0.432 254 F N 2.404 122.409 119.950 0.092 0.000 2.578 254 F HA 0.549 5.072 4.527 -0.008 0.000 0.381 254 F C 0.454 176.244 175.800 -0.016 0.000 1.069 254 F CA 0.942 58.965 58.000 0.039 0.000 1.231 254 F CB 0.320 39.312 39.000 -0.013 0.000 1.086 254 F HN 0.773 nan 8.300 nan 0.000 0.564 255 T N 8.150 122.397 114.554 -0.512 0.000 2.848 255 T HA 0.561 4.906 4.350 -0.008 0.000 0.285 255 T C -1.208 173.208 174.700 -0.475 0.000 0.995 255 T CA -0.308 61.541 62.100 -0.418 0.000 0.970 255 T CB 0.861 69.586 68.868 -0.237 0.000 0.976 255 T HN 0.390 nan 8.240 nan 0.000 0.441 256 F N -0.233 119.437 119.950 -0.466 0.000 2.547 256 F HA 0.839 5.362 4.527 -0.008 0.000 0.316 256 F C 0.110 175.859 175.800 -0.086 0.000 1.121 256 F CA -1.453 56.364 58.000 -0.305 0.000 0.911 256 F CB 0.897 39.696 39.000 -0.336 0.000 1.179 256 F HN 0.667 nan 8.300 nan 0.000 0.443 257 G N 1.348 110.265 108.800 0.195 0.000 2.425 257 G HA2 0.379 4.334 3.960 -0.008 0.000 0.302 257 G HA3 0.379 4.334 3.960 -0.008 0.000 0.302 257 G C -1.350 173.709 174.900 0.264 0.000 1.159 257 G CA -0.679 44.545 45.100 0.207 0.000 0.865 257 G HN 0.850 nan 8.290 nan 0.000 0.515 258 E N 1.468 121.806 120.200 0.229 0.000 2.001 258 E HA 0.054 4.399 4.350 -0.008 0.000 0.279 258 E C -1.122 175.636 176.600 0.264 0.000 1.045 258 E CA -0.707 55.897 56.400 0.339 0.000 0.833 258 E CB 0.578 30.482 29.700 0.340 0.000 1.077 258 E HN 0.495 nan 8.360 nan 0.000 0.397 259 W N 7.785 129.139 121.300 0.090 0.000 2.322 259 W HA 0.228 4.884 4.660 -0.008 0.000 0.321 259 W C -1.386 174.959 176.519 -0.289 0.000 0.991 259 W CA -1.381 55.921 57.345 -0.071 0.000 1.448 259 W CB 0.016 29.428 29.460 -0.079 0.000 1.239 259 W HN 0.432 nan 8.180 nan 0.000 0.399 260 F N 5.754 125.470 119.950 -0.390 0.000 2.578 260 F HA 0.205 4.728 4.527 -0.008 0.000 0.376 260 F C -0.341 175.207 175.800 -0.420 0.000 1.085 260 F CA 0.809 58.266 58.000 -0.906 0.000 1.260 260 F CB 0.537 39.242 39.000 -0.492 0.000 1.095 260 F HN 0.133 nan 8.300 nan 0.000 0.573 261 L N 5.544 126.434 121.223 -0.555 0.000 2.386 261 L HA 0.555 4.890 4.340 -0.008 0.000 0.271 261 L C 0.492 177.419 176.870 0.095 0.000 0.993 261 L CA -0.955 53.906 54.840 0.035 0.000 0.819 261 L CB 1.759 43.901 42.059 0.138 0.000 1.294 261 L HN 0.712 nan 8.230 nan 0.000 0.414 262 G N 0.559 109.492 108.800 0.221 0.000 2.588 262 G HA2 0.337 4.292 3.960 -0.008 0.000 0.281 262 G HA3 0.337 4.292 3.960 -0.008 0.000 0.281 262 G C -0.258 174.734 174.900 0.154 0.000 1.236 262 G CA -0.352 44.885 45.100 0.228 0.000 0.969 262 G HN 0.483 nan 8.290 nan 0.000 0.504 263 T N 1.664 116.297 114.554 0.132 0.000 2.908 263 T HA 0.053 4.398 4.350 -0.008 0.000 0.301 263 T C 0.839 175.583 174.700 0.073 0.000 1.019 263 T CA 0.665 62.819 62.100 0.089 0.000 1.152 263 T CB 0.172 69.081 68.868 0.069 0.000 0.966 263 T HN 0.647 nan 8.240 nan 0.000 0.540 264 N N 0.406 119.141 118.700 0.058 0.000 2.815 264 N HA -0.175 4.560 4.740 -0.008 0.000 0.247 264 N C 0.140 175.681 175.510 0.053 0.000 1.030 264 N CA 1.131 54.208 53.050 0.044 0.000 0.881 264 N CB -0.854 37.652 38.487 0.030 0.000 1.134 264 N HN 0.890 nan 8.380 nan 0.000 0.582 265 E N 0.695 120.940 120.200 0.074 0.000 2.344 265 E HA 0.283 4.628 4.350 -0.008 0.000 0.270 265 E C -0.137 176.501 176.600 0.063 0.000 1.021 265 E CA -0.084 56.363 56.400 0.078 0.000 0.887 265 E CB 0.481 30.247 29.700 0.110 0.000 0.997 265 E HN 0.214 nan 8.360 nan 0.000 0.429 266 I N 4.053 124.651 120.570 0.047 0.000 2.377 266 I HA 0.232 4.397 4.170 -0.008 0.000 0.293 266 I C -0.489 175.642 176.117 0.024 0.000 0.987 266 I CA -0.405 60.908 61.300 0.022 0.000 1.185 266 I CB 1.515 39.520 38.000 0.009 0.000 1.341 266 I HN 0.453 nan 8.210 nan 0.000 0.455 267 D N 5.203 125.595 120.400 -0.013 0.000 2.375 267 D HA 0.133 4.768 4.640 -0.008 0.000 0.241 267 D C 0.583 176.812 176.300 -0.117 0.000 1.361 267 D CA -0.409 53.572 54.000 -0.032 0.000 0.995 267 D CB 1.917 42.732 40.800 0.024 0.000 1.312 267 D HN 0.317 nan 8.370 nan 0.000 0.576 268 V N 2.080 121.943 119.914 -0.084 0.000 2.594 268 V HA -0.108 4.007 4.120 -0.008 0.000 0.253 268 V C 1.521 177.544 176.094 -0.117 0.000 1.069 268 V CA 1.117 63.363 62.300 -0.090 0.000 1.082 268 V CB -0.421 31.373 31.823 -0.049 0.000 0.680 268 V HN 0.377 nan 8.190 nan 0.000 0.469 269 N N 1.647 120.238 118.700 -0.182 0.000 2.309 269 N HA -0.157 4.578 4.740 -0.008 0.000 0.182 269 N C 1.881 177.065 175.510 -0.543 0.000 1.018 269 N CA 1.567 54.466 53.050 -0.252 0.000 0.876 269 N CB -0.681 37.558 38.487 -0.414 0.000 0.972 269 N HN 0.728 nan 8.380 nan 0.000 0.434 270 N N 1.290 119.455 118.700 -0.893 0.000 2.106 270 N HA -0.100 4.635 4.740 -0.008 0.000 0.188 270 N C 1.160 176.496 175.510 -0.289 0.000 1.029 270 N CA 1.382 53.719 53.050 -1.187 0.000 0.848 270 N CB -0.161 37.668 38.487 -1.097 0.000 1.007 270 N HN 0.052 nan 8.380 nan 0.000 0.423 271 T N 0.198 114.664 114.554 -0.146 0.000 2.652 271 T HA -0.182 4.163 4.350 -0.008 0.000 0.267 271 T C 1.664 176.422 174.700 0.096 0.000 1.039 271 T CA 1.508 63.596 62.100 -0.021 0.000 1.153 271 T CB -0.748 68.029 68.868 -0.152 0.000 0.863 271 T HN 0.382 nan 8.240 nan 0.000 0.428 272 Y N 0.850 121.123 120.300 -0.045 0.000 2.128 272 Y HA -0.200 4.345 4.550 -0.008 0.000 0.284 272 Y C 2.100 178.065 175.900 0.110 0.000 1.154 272 Y CA 1.315 59.404 58.100 -0.018 0.000 1.149 272 Y CB -0.554 37.853 38.460 -0.088 0.000 0.976 272 Y HN 0.204 nan 8.280 nan 0.000 0.505 273 F N 0.426 120.485 119.950 0.182 0.000 2.095 273 F HA -0.245 4.276 4.527 -0.009 0.000 0.298 273 F C 2.409 178.368 175.800 0.264 0.000 1.104 273 F CA 1.921 60.139 58.000 0.363 0.000 1.232 273 F CB -0.869 38.363 39.000 0.388 0.000 0.987 273 F HN 0.104 nan 8.300 nan 0.000 0.475 274 A N 0.029 123.099 122.820 0.418 0.000 1.933 274 A HA -0.212 4.103 4.320 -0.008 0.000 0.218 274 A C 1.906 179.640 177.584 0.251 0.000 1.175 274 A CA 1.975 54.213 52.037 0.335 0.000 0.628 274 A CB -0.765 18.447 19.000 0.354 0.000 0.814 274 A HN 0.514 nan 8.150 nan 0.000 0.444 275 N N -0.676 118.115 118.700 0.151 0.000 2.424 275 N HA -0.006 4.729 4.740 -0.008 0.000 0.178 275 N C 0.996 176.532 175.510 0.044 0.000 1.060 275 N CA 0.905 54.004 53.050 0.082 0.000 0.901 275 N CB 0.163 38.620 38.487 -0.049 0.000 0.979 275 N HN 0.538 nan 8.380 nan 0.000 0.451 276 E N -0.967 119.192 120.200 -0.067 0.000 2.536 276 E HA 0.108 4.453 4.350 -0.008 0.000 0.220 276 E C 1.357 178.019 176.600 0.104 0.000 0.876 276 E CA 0.187 56.552 56.400 -0.059 0.000 1.190 276 E CB 0.198 29.594 29.700 -0.507 0.000 1.191 276 E HN 0.239 nan 8.360 nan 0.000 0.557 277 S N 0.034 115.704 115.700 -0.050 0.000 2.453 277 S HA 0.072 4.537 4.470 -0.008 0.000 0.231 277 S C 1.763 176.179 174.600 -0.307 0.000 1.005 277 S CA 1.109 59.046 58.200 -0.438 0.000 0.949 277 S CB 0.058 62.614 63.200 -1.074 0.000 0.774 277 S HN 0.290 nan 8.310 nan 0.000 0.510 278 G N 1.304 110.005 108.800 -0.165 0.000 2.175 278 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.244 278 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.244 278 G C -0.042 174.771 174.900 -0.146 0.000 0.982 278 G CA 0.345 45.360 45.100 -0.142 0.000 0.641 278 G HN 0.941 nan 8.290 nan 0.000 0.527 279 M N -0.364 119.154 119.600 -0.137 0.000 2.716 279 M HA 0.876 5.351 4.480 -0.008 0.000 0.307 279 M C 0.133 176.433 176.300 0.000 0.000 1.223 279 M CA -0.737 54.509 55.300 -0.090 0.000 0.871 279 M CB 1.924 34.511 32.600 -0.022 0.000 1.739 279 M HN 0.018 nan 8.290 nan 0.000 0.475 280 S N 0.922 116.596 115.700 -0.043 0.000 2.694 280 S HA 0.770 5.235 4.470 -0.008 0.000 0.278 280 S C -0.478 174.234 174.600 0.186 0.000 1.152 280 S CA -0.860 57.370 58.200 0.049 0.000 1.010 280 S CB 0.898 64.062 63.200 -0.060 0.000 1.104 280 S HN 0.618 nan 8.310 nan 0.000 0.547 281 L N 0.867 122.191 121.223 0.170 0.000 2.388 281 L HA 0.475 4.810 4.340 -0.008 0.000 0.264 281 L C -0.936 176.068 176.870 0.223 0.000 0.998 281 L CA -0.807 54.182 54.840 0.248 0.000 0.817 281 L CB 1.459 43.654 42.059 0.226 0.000 1.338 281 L HN 0.466 nan 8.230 nan 0.000 0.414 282 L N 2.224 123.663 121.223 0.360 0.000 2.540 282 L HA -0.030 4.305 4.340 -0.008 0.000 0.276 282 L C 0.295 177.415 176.870 0.416 0.000 1.212 282 L CA 0.336 55.405 54.840 0.382 0.000 0.893 282 L CB 0.085 42.410 42.059 0.444 0.000 1.138 282 L HN 0.522 nan 8.230 nan 0.000 0.491 283 D N 3.037 123.607 120.400 0.284 0.000 2.522 283 D HA 0.077 4.712 4.640 -0.008 0.000 0.218 283 D C 0.772 177.123 176.300 0.084 0.000 1.149 283 D CA -0.036 54.053 54.000 0.148 0.000 0.981 283 D CB 0.264 41.058 40.800 -0.011 0.000 1.041 283 D HN 0.271 nan 8.370 nan 0.000 0.518 284 F N 1.255 121.309 119.950 0.172 0.000 2.325 284 F HA 0.009 4.531 4.527 -0.008 0.000 0.299 284 F C 2.338 178.164 175.800 0.043 0.000 1.090 284 F CA 0.625 58.668 58.000 0.072 0.000 1.392 284 F CB 0.117 39.161 39.000 0.075 0.000 1.053 284 F HN 0.200 nan 8.300 nan 0.000 0.521 285 R N -0.838 119.831 120.500 0.281 0.000 2.073 285 R HA -0.183 4.152 4.340 -0.008 0.000 0.234 285 R C 2.149 178.549 176.300 0.166 0.000 1.134 285 R CA 1.787 58.013 56.100 0.210 0.000 0.952 285 R CB -0.810 29.634 30.300 0.239 0.000 0.850 285 R HN 0.246 nan 8.270 nan 0.000 0.433 286 F N 1.017 120.982 119.950 0.025 0.000 2.075 286 F HA -0.249 4.273 4.527 -0.008 0.000 0.297 286 F C 2.661 178.406 175.800 -0.092 0.000 1.113 286 F CA 1.935 59.932 58.000 -0.004 0.000 1.218 286 F CB -0.594 38.389 39.000 -0.029 0.000 0.984 286 F HN -0.071 nan 8.300 nan 0.000 0.472 287 S N -0.350 115.326 115.700 -0.038 0.000 2.359 287 S HA -0.231 4.234 4.470 -0.008 0.000 0.224 287 S C 2.060 176.593 174.600 -0.111 0.000 1.035 287 S CA 1.569 59.588 58.200 -0.302 0.000 1.018 287 S CB -0.442 62.075 63.200 -1.138 0.000 0.876 287 S HN 0.512 nan 8.310 nan 0.000 0.448 288 Q N 0.524 120.295 119.800 -0.048 0.000 2.124 288 Q HA -0.077 4.258 4.340 -0.008 0.000 0.202 288 Q C 2.201 178.205 176.000 0.006 0.000 0.977 288 Q CA 1.296 57.115 55.803 0.027 0.000 0.850 288 Q CB -0.456 28.331 28.738 0.081 0.000 0.901 288 Q HN 0.411 nan 8.270 nan 0.000 0.429 289 K N 0.743 121.123 120.400 -0.033 0.000 2.057 289 K HA -0.061 4.254 4.320 -0.008 0.000 0.206 289 K C 2.001 178.547 176.600 -0.090 0.000 1.050 289 K CA 0.752 56.993 56.287 -0.077 0.000 0.935 289 K CB -0.381 32.053 32.500 -0.112 0.000 0.715 289 K HN -0.023 nan 8.250 nan 0.000 0.439 290 V N 1.145 121.002 119.914 -0.094 0.000 2.392 290 V HA -0.263 3.852 4.120 -0.008 0.000 0.249 290 V C 2.307 178.577 176.094 0.293 0.000 1.059 290 V CA 2.109 64.454 62.300 0.076 0.000 1.051 290 V CB -0.440 31.403 31.823 0.034 0.000 0.658 290 V HN 0.321 nan 8.190 nan 0.000 0.455 291 R N -0.507 120.124 120.500 0.217 0.000 2.075 291 R HA -0.164 4.171 4.340 -0.008 0.000 0.232 291 R C 2.425 178.745 176.300 0.033 0.000 1.126 291 R CA 1.505 57.697 56.100 0.154 0.000 0.963 291 R CB -0.363 29.983 30.300 0.076 0.000 0.858 291 R HN 0.591 nan 8.270 nan 0.000 0.435 292 Q N 0.032 119.834 119.800 0.003 0.000 2.096 292 Q HA -0.151 4.184 4.340 -0.008 0.000 0.204 292 Q C 2.119 178.071 176.000 -0.080 0.000 0.982 292 Q CA 1.618 57.397 55.803 -0.040 0.000 0.850 292 Q CB 0.052 28.760 28.738 -0.050 0.000 0.901 292 Q HN 0.211 nan 8.270 nan 0.000 0.422 293 V N -0.902 118.937 119.914 -0.125 0.000 2.500 293 V HA -0.110 4.005 4.120 -0.008 0.000 0.243 293 V C 1.371 177.246 176.094 -0.364 0.000 1.039 293 V CA 1.387 63.493 62.300 -0.322 0.000 1.053 293 V CB -0.204 31.290 31.823 -0.549 0.000 0.695 293 V HN 0.227 nan 8.190 nan 0.000 0.463 294 F N -0.721 119.252 119.950 0.038 0.000 2.622 294 F HA 0.275 4.797 4.527 -0.008 0.000 0.288 294 F C 2.344 178.220 175.800 0.126 0.000 1.120 294 F CA 0.564 58.650 58.000 0.143 0.000 1.423 294 F CB 0.042 39.219 39.000 0.294 0.000 1.127 294 F HN -0.123 nan 8.300 nan 0.000 0.588 295 R N 0.011 120.582 120.500 0.120 0.000 2.102 295 R HA 0.042 4.377 4.340 -0.008 0.000 0.208 295 R C 0.664 176.888 176.300 -0.128 0.000 1.131 295 R CA 1.083 57.059 56.100 -0.207 0.000 1.054 295 R CB 0.146 29.976 30.300 -0.785 0.000 0.954 295 R HN 0.027 nan 8.270 nan 0.000 0.465 296 D N -0.079 120.262 120.400 -0.099 0.000 2.398 296 D HA 0.019 4.654 4.640 -0.008 0.000 0.210 296 D C -0.374 175.896 176.300 -0.050 0.000 1.094 296 D CA 0.036 53.990 54.000 -0.077 0.000 0.839 296 D CB 0.233 40.990 40.800 -0.072 0.000 0.963 296 D HN 0.131 nan 8.370 nan 0.000 0.506 297 N N 0.937 119.608 118.700 -0.048 0.000 2.738 297 N HA -0.180 4.555 4.740 -0.008 0.000 0.249 297 N C 0.354 175.837 175.510 -0.044 0.000 1.047 297 N CA 1.192 54.214 53.050 -0.046 0.000 0.707 297 N CB -1.388 37.081 38.487 -0.029 0.000 0.937 297 N HN 0.276 nan 8.380 nan 0.000 0.545 298 T N -4.539 109.985 114.554 -0.050 0.000 3.040 298 T HA 0.327 4.672 4.350 -0.008 0.000 0.266 298 T C 0.064 174.734 174.700 -0.049 0.000 1.005 298 T CA -0.078 61.998 62.100 -0.040 0.000 0.906 298 T CB 0.762 69.613 68.868 -0.028 0.000 1.082 298 T HN 0.195 nan 8.240 nan 0.000 0.531 299 D N 0.989 121.345 120.400 -0.073 0.000 2.615 299 D HA 0.488 5.123 4.640 -0.008 0.000 0.267 299 D C -0.543 175.686 176.300 -0.119 0.000 1.236 299 D CA -0.135 53.816 54.000 -0.083 0.000 0.839 299 D CB 2.238 42.986 40.800 -0.087 0.000 1.380 299 D HN 0.255 nan 8.370 nan 0.000 0.433 300 T N -1.683 112.809 114.554 -0.103 0.000 2.889 300 T HA 0.296 4.641 4.350 -0.008 0.000 0.278 300 T C 1.528 176.095 174.700 -0.221 0.000 0.995 300 T CA -0.612 61.418 62.100 -0.118 0.000 0.966 300 T CB 0.676 69.556 68.868 0.019 0.000 1.237 300 T HN 0.229 nan 8.240 nan 0.000 0.591 301 M N -0.453 118.972 119.600 -0.292 0.000 2.279 301 M HA 0.020 4.495 4.480 -0.008 0.000 0.264 301 M C 1.882 177.883 176.300 -0.498 0.000 1.062 301 M CA 1.402 56.426 55.300 -0.460 0.000 1.099 301 M CB -1.549 30.795 32.600 -0.426 0.000 1.394 301 M HN 0.728 nan 8.290 nan 0.000 0.426 302 Y N 0.227 120.376 120.300 -0.252 0.000 2.165 302 Y HA -0.126 4.419 4.550 -0.008 0.000 0.286 302 Y C 2.633 178.406 175.900 -0.211 0.000 1.155 302 Y CA 1.625 59.601 58.100 -0.207 0.000 1.164 302 Y CB -1.319 37.058 38.460 -0.139 0.000 0.978 302 Y HN 0.312 nan 8.280 nan 0.000 0.513 303 G N -0.404 108.365 108.800 -0.053 0.000 2.418 303 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.217 303 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.217 303 G C 1.649 176.447 174.900 -0.169 0.000 1.158 303 G CA 0.947 45.990 45.100 -0.095 0.000 0.771 303 G HN 0.313 nan 8.290 nan 0.000 0.545 304 L N 1.014 122.059 121.223 -0.298 0.000 2.017 304 L HA -0.030 4.305 4.340 -0.008 0.000 0.208 304 L C 2.320 178.988 176.870 -0.336 0.000 1.073 304 L CA 2.602 57.215 54.840 -0.379 0.000 0.745 304 L CB -0.652 41.051 42.059 -0.594 0.000 0.894 304 L HN 0.308 nan 8.230 nan 0.000 0.432 305 D N -1.893 118.213 120.400 -0.489 0.000 2.144 305 D HA -0.211 4.424 4.640 -0.008 0.000 0.199 305 D C 2.335 178.604 176.300 -0.051 0.000 0.984 305 D CA 1.277 55.112 54.000 -0.275 0.000 0.834 305 D CB -0.017 40.618 40.800 -0.274 0.000 0.955 305 D HN 0.356 nan 8.370 nan 0.000 0.465 306 S N -0.853 114.813 115.700 -0.057 0.000 2.359 306 S HA -0.196 4.269 4.470 -0.008 0.000 0.224 306 S C 1.926 176.531 174.600 0.008 0.000 1.035 306 S CA 1.414 59.610 58.200 -0.008 0.000 1.018 306 S CB -0.453 62.739 63.200 -0.013 0.000 0.876 306 S HN 0.346 nan 8.310 nan 0.000 0.448 307 M N 1.178 120.773 119.600 -0.007 0.000 2.117 307 M HA -0.072 4.403 4.480 -0.008 0.000 0.262 307 M C 1.794 178.153 176.300 0.098 0.000 1.065 307 M CA 1.612 56.932 55.300 0.034 0.000 1.114 307 M CB -0.993 31.608 32.600 0.002 0.000 1.361 307 M HN 0.329 nan 8.290 nan 0.000 0.408 308 I N 0.960 121.598 120.570 0.113 0.000 2.163 308 I HA -0.300 3.865 4.170 -0.008 0.000 0.243 308 I C 2.410 178.615 176.117 0.146 0.000 1.085 308 I CA 1.419 62.827 61.300 0.180 0.000 1.347 308 I CB -1.460 36.677 38.000 0.229 0.000 1.044 308 I HN 0.383 nan 8.210 nan 0.000 0.408 309 Q N -0.314 119.552 119.800 0.109 0.000 2.123 309 Q HA -0.111 4.224 4.340 -0.008 0.000 0.199 309 Q C 2.421 178.455 176.000 0.058 0.000 0.966 309 Q CA 1.505 57.359 55.803 0.086 0.000 0.845 309 Q CB -0.637 28.145 28.738 0.073 0.000 0.907 309 Q HN 0.397 nan 8.270 nan 0.000 0.439 310 S N 0.485 116.212 115.700 0.045 0.000 2.371 310 S HA -0.125 4.340 4.470 -0.008 0.000 0.224 310 S C 2.085 176.683 174.600 -0.004 0.000 1.029 310 S CA 1.851 60.057 58.200 0.009 0.000 0.978 310 S CB -0.255 62.944 63.200 -0.002 0.000 0.833 310 S HN 0.639 nan 8.310 nan 0.000 0.466 311 T N 0.372 114.967 114.554 0.069 0.000 2.746 311 T HA 0.024 4.369 4.350 -0.008 0.000 0.267 311 T C 1.954 176.751 174.700 0.161 0.000 1.039 311 T CA 1.420 63.606 62.100 0.144 0.000 1.142 311 T CB -1.006 68.067 68.868 0.342 0.000 0.866 311 T HN 0.424 nan 8.240 nan 0.000 0.444 312 A N 1.203 124.105 122.820 0.137 0.000 1.940 312 A HA -0.032 4.283 4.320 -0.008 0.000 0.219 312 A C 2.704 180.312 177.584 0.040 0.000 1.176 312 A CA 2.116 54.218 52.037 0.108 0.000 0.631 312 A CB -1.247 17.813 19.000 0.100 0.000 0.814 312 A HN 0.549 nan 8.150 nan 0.000 0.446 313 S N -0.617 115.086 115.700 0.004 0.000 2.368 313 S HA -0.141 4.324 4.470 -0.008 0.000 0.224 313 S C 1.633 176.179 174.600 -0.090 0.000 1.029 313 S CA 1.557 59.734 58.200 -0.038 0.000 0.988 313 S CB -0.392 62.786 63.200 -0.037 0.000 0.838 313 S HN 0.579 nan 8.310 nan 0.000 0.462 314 D N -0.466 119.838 120.400 -0.159 0.000 2.137 314 D HA 0.062 4.697 4.640 -0.008 0.000 0.202 314 D C -0.229 175.903 176.300 -0.281 0.000 0.970 314 D CA 0.849 54.674 54.000 -0.291 0.000 0.837 314 D CB -0.161 40.332 40.800 -0.513 0.000 0.981 314 D HN 0.401 nan 8.370 nan 0.000 0.475 315 Y N 1.392 121.666 120.300 -0.044 0.000 2.327 315 Y HA 0.202 4.747 4.550 -0.008 0.000 0.336 315 Y C 1.354 177.153 175.900 -0.169 0.000 1.035 315 Y CA -0.790 57.272 58.100 -0.063 0.000 1.165 315 Y CB 0.696 39.166 38.460 0.017 0.000 1.181 315 Y HN -0.225 nan 8.280 nan 0.000 0.494 316 N N 1.891 120.476 118.700 -0.191 0.000 2.309 316 N HA -0.103 4.632 4.740 -0.008 0.000 0.182 316 N C -0.419 174.649 175.510 -0.736 0.000 1.018 316 N CA 1.117 53.795 53.050 -0.619 0.000 0.876 316 N CB -0.050 37.800 38.487 -1.062 0.000 0.972 316 N HN 0.409 nan 8.380 nan 0.000 0.434 317 F N -0.185 119.812 119.950 0.079 0.000 2.530 317 F HA 0.339 4.861 4.527 -0.008 0.000 0.318 317 F C 1.124 176.994 175.800 0.118 0.000 1.356 317 F CA -1.054 56.997 58.000 0.085 0.000 1.135 317 F CB -0.045 39.027 39.000 0.120 0.000 1.315 317 F HN -0.211 nan 8.300 nan 0.000 0.549 318 I N 1.326 122.019 120.570 0.205 0.000 2.454 318 I HA -0.245 3.920 4.170 -0.008 0.000 0.254 318 I C 1.793 178.011 176.117 0.169 0.000 1.156 318 I CA 1.566 62.970 61.300 0.173 0.000 1.433 318 I CB -0.199 37.894 38.000 0.154 0.000 1.082 318 I HN 0.270 nan 8.210 nan 0.000 0.432 319 N N 0.490 119.341 118.700 0.252 0.000 2.550 319 N HA -0.097 4.638 4.740 -0.008 0.000 0.186 319 N C 0.920 176.583 175.510 0.254 0.000 1.110 319 N CA 0.769 53.974 53.050 0.257 0.000 0.912 319 N CB -0.253 38.470 38.487 0.393 0.000 0.968 319 N HN 0.408 nan 8.380 nan 0.000 0.448 320 D N -0.276 120.310 120.400 0.310 0.000 2.360 320 D HA 0.058 4.693 4.640 -0.008 0.000 0.210 320 D C 0.249 176.681 176.300 0.220 0.000 1.047 320 D CA 0.071 54.291 54.000 0.367 0.000 0.854 320 D CB 0.229 41.308 40.800 0.465 0.000 0.936 320 D HN 0.065 nan 8.370 nan 0.000 0.514 321 M N 1.413 121.052 119.600 0.064 0.000 2.268 321 M HA 0.054 4.529 4.480 -0.008 0.000 0.349 321 M C -0.045 176.199 176.300 -0.093 0.000 1.485 321 M CA -0.149 55.115 55.300 -0.060 0.000 1.094 321 M CB 0.563 33.082 32.600 -0.135 0.000 1.843 321 M HN -0.326 nan 8.290 nan 0.000 0.460 322 V N 4.914 124.775 119.914 -0.087 0.000 2.353 322 V HA 0.214 4.329 4.120 -0.008 0.000 0.264 322 V C 0.824 176.901 176.094 -0.028 0.000 1.049 322 V CA -0.579 61.623 62.300 -0.163 0.000 0.896 322 V CB 0.230 31.770 31.823 -0.472 0.000 1.025 322 V HN 0.956 nan 8.190 nan 0.000 0.475 323 T N 2.762 117.225 114.554 -0.151 0.000 2.918 323 T HA 0.865 5.210 4.350 -0.008 0.000 0.283 323 T C -0.635 174.128 174.700 0.105 0.000 1.001 323 T CA -0.519 61.424 62.100 -0.260 0.000 1.041 323 T CB 1.662 69.979 68.868 -0.917 0.000 1.028 323 T HN 0.694 nan 8.240 nan 0.000 0.511 324 F N -0.792 119.155 119.950 -0.004 0.000 2.769 324 F HA 0.498 5.021 4.527 -0.008 0.000 0.313 324 F C 0.029 175.913 175.800 0.140 0.000 1.146 324 F CA -1.424 56.612 58.000 0.060 0.000 0.934 324 F CB 0.609 39.633 39.000 0.040 0.000 1.283 324 F HN 0.596 nan 8.300 nan 0.000 0.443 325 I N -1.396 119.308 120.570 0.223 0.000 4.035 325 I HA 0.423 4.588 4.170 -0.008 0.000 0.321 325 I C -0.667 175.686 176.117 0.393 0.000 1.289 325 I CA 0.268 61.682 61.300 0.191 0.000 1.236 325 I CB 0.383 38.339 38.000 -0.075 0.000 1.076 325 I HN 0.663 nan 8.210 nan 0.000 0.418 326 D N 0.700 121.361 120.400 0.436 0.000 2.768 326 D HA 0.426 5.061 4.640 -0.008 0.000 0.327 326 D C -1.024 175.362 176.300 0.143 0.000 1.302 326 D CA -0.631 53.578 54.000 0.348 0.000 0.897 326 D CB 0.689 41.681 40.800 0.321 0.000 1.420 326 D HN 0.332 nan 8.370 nan 0.000 0.494 327 N N -2.993 115.580 118.700 -0.213 0.000 3.387 327 N HA 0.139 4.874 4.740 -0.008 0.000 0.294 327 N C 0.373 175.352 175.510 -0.887 0.000 1.519 327 N CA -0.540 52.080 53.050 -0.716 0.000 0.875 327 N CB -0.139 38.128 38.487 -0.368 0.000 1.657 327 N HN 0.565 nan 8.380 nan 0.000 0.527 328 H N -1.886 116.709 119.070 -0.791 0.000 2.563 328 H HA 0.205 4.756 4.556 -0.008 0.000 0.272 328 H C -0.703 174.599 175.328 -0.044 0.000 1.005 328 H CA 0.798 56.685 56.048 -0.268 0.000 1.171 328 H CB -0.201 29.558 29.762 -0.005 0.000 1.351 328 H HN 0.517 nan 8.280 nan 0.000 0.602 329 D N 0.127 120.285 120.400 -0.404 0.000 2.433 329 D HA 0.209 4.844 4.640 -0.008 0.000 0.211 329 D C 0.410 176.748 176.300 0.063 0.000 1.114 329 D CA 0.052 53.964 54.000 -0.147 0.000 0.837 329 D CB 0.837 41.594 40.800 -0.072 0.000 0.984 329 D HN 0.332 nan 8.370 nan 0.000 0.505 330 M N 0.292 119.925 119.600 0.056 0.000 2.724 330 M HA 0.256 4.731 4.480 -0.008 0.000 0.310 330 M C -0.653 175.720 176.300 0.122 0.000 1.217 330 M CA -0.925 54.460 55.300 0.141 0.000 0.894 330 M CB 1.939 34.645 32.600 0.177 0.000 1.719 330 M HN -0.361 nan 8.290 nan 0.000 0.479 331 D N 2.179 122.655 120.400 0.127 0.000 2.455 331 D HA 0.068 4.703 4.640 -0.008 0.000 0.241 331 D C -0.012 176.372 176.300 0.140 0.000 1.138 331 D CA 0.294 54.364 54.000 0.116 0.000 0.877 331 D CB 0.543 41.384 40.800 0.068 0.000 1.187 331 D HN 0.216 nan 8.370 nan 0.000 0.451 332 R N 2.073 122.677 120.500 0.173 0.000 2.583 332 R HA -0.083 4.252 4.340 -0.008 0.000 0.274 332 R C 1.132 177.572 176.300 0.234 0.000 0.998 332 R CA 0.046 56.289 56.100 0.238 0.000 1.081 332 R CB 0.017 30.457 30.300 0.233 0.000 0.940 332 R HN 0.528 nan 8.270 nan 0.000 0.413 333 F N 3.103 123.166 119.950 0.189 0.000 2.095 333 F HA -0.228 4.294 4.527 -0.008 0.000 0.298 333 F C 0.936 176.858 175.800 0.204 0.000 1.104 333 F CA 1.358 59.467 58.000 0.182 0.000 1.232 333 F CB -0.254 38.860 39.000 0.189 0.000 0.987 333 F HN 0.500 nan 8.300 nan 0.000 0.475 334 Y N 1.638 122.169 120.300 0.385 0.000 2.465 334 Y HA 0.128 4.673 4.550 -0.008 0.000 0.331 334 Y C 0.541 176.528 175.900 0.145 0.000 1.102 334 Y CA -0.334 57.931 58.100 0.275 0.000 1.358 334 Y CB 0.096 38.742 38.460 0.311 0.000 1.213 334 Y HN 0.098 nan 8.280 nan 0.000 0.525 335 N N 3.188 121.518 118.700 -0.617 0.000 2.240 335 N HA 0.290 5.025 4.740 -0.008 0.000 0.240 335 N C -0.569 174.616 175.510 -0.543 0.000 1.277 335 N CA 0.710 53.502 53.050 -0.429 0.000 0.873 335 N CB 0.483 38.829 38.487 -0.236 0.000 1.222 335 N HN 1.047 nan 8.380 nan 0.000 0.507 336 G N -1.075 107.073 108.800 -1.085 0.000 2.663 336 G HA2 0.419 4.374 3.960 -0.008 0.000 0.686 336 G HA3 0.419 4.374 3.960 -0.008 0.000 0.686 336 G C 0.277 174.992 174.900 -0.308 0.000 1.288 336 G CA -0.379 44.377 45.100 -0.573 0.000 0.836 336 G HN 1.006 nan 8.290 nan 0.000 0.584 337 G N -0.828 107.958 108.800 -0.024 0.000 2.553 337 G HA2 0.217 4.172 3.960 -0.008 0.000 0.242 337 G HA3 0.217 4.172 3.960 -0.008 0.000 0.242 337 G C 0.842 175.855 174.900 0.188 0.000 1.277 337 G CA 1.054 46.192 45.100 0.063 0.000 0.910 337 G HN 2.466 nan 8.290 nan 0.000 0.576 338 S N -0.179 115.606 115.700 0.143 0.000 2.558 338 S HA 0.383 4.848 4.470 -0.008 0.000 0.288 338 S C 1.984 176.717 174.600 0.222 0.000 1.318 338 S CA 1.325 59.606 58.200 0.135 0.000 1.056 338 S CB 0.488 63.750 63.200 0.103 0.000 0.853 338 S HN 2.042 nan 8.310 nan 0.000 0.505 339 T N 2.375 116.951 114.554 0.037 0.000 3.129 339 T HA 0.127 4.473 4.350 -0.008 0.000 0.251 339 T C 1.649 176.397 174.700 0.080 0.000 1.117 339 T CA -0.011 62.042 62.100 -0.078 0.000 1.034 339 T CB -0.079 68.369 68.868 -0.699 0.000 0.968 339 T HN 0.538 nan 8.240 nan 0.000 0.526 340 R N 2.677 123.237 120.500 0.099 0.000 2.091 340 R HA 0.070 4.405 4.340 -0.008 0.000 0.238 340 R C -0.967 175.436 176.300 0.171 0.000 1.136 340 R CA 1.032 57.204 56.100 0.120 0.000 0.959 340 R CB -1.623 28.741 30.300 0.108 0.000 0.856 340 R HN 0.331 nan 8.270 nan 0.000 0.437 341 P HA -0.175 nan 4.420 nan 0.000 0.215 341 P C 1.432 178.908 177.300 0.294 0.000 1.157 341 P CA 1.164 64.467 63.100 0.339 0.000 0.874 341 P CB -0.124 31.818 31.700 0.403 0.000 0.790 342 V N -0.085 120.037 119.914 0.346 0.000 2.427 342 V HA -0.242 3.873 4.120 -0.008 0.000 0.248 342 V C 2.028 178.097 176.094 -0.042 0.000 1.051 342 V CA 1.973 64.346 62.300 0.122 0.000 1.048 342 V CB -0.936 31.113 31.823 0.376 0.000 0.666 342 V HN 0.079 nan 8.190 nan 0.000 0.456 343 E N -0.604 119.639 120.200 0.071 0.000 2.077 343 E HA -0.269 4.076 4.350 -0.008 0.000 0.193 343 E C 2.288 178.852 176.600 -0.060 0.000 0.989 343 E CA 1.658 58.076 56.400 0.030 0.000 0.800 343 E CB -0.148 29.605 29.700 0.087 0.000 0.746 343 E HN 0.697 nan 8.360 nan 0.000 0.452 344 Q N 0.018 119.764 119.800 -0.089 0.000 2.079 344 Q HA -0.095 4.240 4.340 -0.008 0.000 0.200 344 Q C 2.285 177.986 176.000 -0.498 0.000 0.974 344 Q CA 1.158 56.840 55.803 -0.203 0.000 0.840 344 Q CB -0.117 28.551 28.738 -0.117 0.000 0.898 344 Q HN 0.247 nan 8.270 nan 0.000 0.430 345 A N 0.961 123.374 122.820 -0.679 0.000 1.933 345 A HA -0.143 4.172 4.320 -0.008 0.000 0.218 345 A C 2.082 179.476 177.584 -0.317 0.000 1.175 345 A CA 0.971 52.571 52.037 -0.730 0.000 0.628 345 A CB -0.610 17.838 19.000 -0.919 0.000 0.814 345 A HN 0.256 nan 8.150 nan 0.000 0.444 346 L N -0.777 120.290 121.223 -0.260 0.000 2.017 346 L HA -0.212 4.123 4.340 -0.008 0.000 0.208 346 L C 3.130 179.966 176.870 -0.058 0.000 1.073 346 L CA 1.191 55.957 54.840 -0.124 0.000 0.745 346 L CB -0.554 41.444 42.059 -0.100 0.000 0.894 346 L HN 0.433 nan 8.230 nan 0.000 0.432 347 A N -0.387 122.401 122.820 -0.053 0.000 1.902 347 A HA -0.275 4.040 4.320 -0.008 0.000 0.217 347 A C 2.171 179.803 177.584 0.081 0.000 1.181 347 A CA 1.618 53.652 52.037 -0.006 0.000 0.623 347 A CB -0.842 18.153 19.000 -0.008 0.000 0.818 347 A HN 0.402 nan 8.150 nan 0.000 0.443 348 F N 1.376 121.303 119.950 -0.039 0.000 2.102 348 F HA -0.148 4.374 4.527 -0.008 0.000 0.298 348 F C 2.502 178.396 175.800 0.157 0.000 1.105 348 F CA 2.321 60.378 58.000 0.096 0.000 1.239 348 F CB -0.750 38.248 39.000 -0.004 0.000 0.991 348 F HN 0.208 nan 8.300 nan 0.000 0.474 349 T N 1.373 115.997 114.554 0.116 0.000 2.746 349 T HA -0.170 4.175 4.350 -0.008 0.000 0.267 349 T C 2.134 176.782 174.700 -0.085 0.000 1.039 349 T CA 1.757 63.900 62.100 0.072 0.000 1.142 349 T CB -0.570 68.382 68.868 0.140 0.000 0.866 349 T HN 0.237 nan 8.240 nan 0.000 0.444 350 L N 1.284 122.471 121.223 -0.059 0.000 2.275 350 L HA -0.039 4.296 4.340 -0.008 0.000 0.215 350 L C 2.610 179.422 176.870 -0.096 0.000 1.119 350 L CA 1.267 56.058 54.840 -0.082 0.000 0.790 350 L CB -0.631 41.386 42.059 -0.070 0.000 0.919 350 L HN 0.441 nan 8.230 nan 0.000 0.443 351 T N -5.973 108.535 114.554 -0.076 0.000 3.054 351 T HA 0.193 4.538 4.350 -0.008 0.000 0.255 351 T C 0.808 175.490 174.700 -0.030 0.000 1.035 351 T CA -0.276 61.799 62.100 -0.041 0.000 0.941 351 T CB 0.305 69.182 68.868 0.014 0.000 1.026 351 T HN -0.003 nan 8.240 nan 0.000 0.533 352 S N 2.235 117.836 115.700 -0.166 0.000 2.730 352 S HA 0.593 5.058 4.470 -0.008 0.000 0.284 352 S C 0.339 174.832 174.600 -0.177 0.000 1.153 352 S CA -1.061 57.004 58.200 -0.226 0.000 0.995 352 S CB 0.897 63.816 63.200 -0.469 0.000 1.058 352 S HN 0.599 nan 8.310 nan 0.000 0.552 353 R N 0.625 121.053 120.500 -0.121 0.000 2.694 353 R HA 0.551 4.886 4.340 -0.008 0.000 0.268 353 R C 0.620 176.821 176.300 -0.165 0.000 1.061 353 R CA 0.613 56.662 56.100 -0.085 0.000 1.133 353 R CB -1.203 29.103 30.300 0.010 0.000 1.020 353 R HN 0.939 nan 8.270 nan 0.000 0.475 354 G N 0.214 108.948 108.800 -0.111 0.000 2.443 354 G HA2 -0.151 3.805 3.960 -0.008 0.000 0.209 354 G HA3 -0.151 3.805 3.960 -0.008 0.000 0.209 354 G C -1.470 173.336 174.900 -0.156 0.000 1.176 354 G CA -0.296 44.730 45.100 -0.123 0.000 1.074 354 G HN 0.739 nan 8.290 nan 0.000 0.577 355 V N 2.296 122.101 119.914 -0.183 0.000 2.398 355 V HA 0.514 4.629 4.120 -0.008 0.000 0.282 355 V C -2.351 173.641 176.094 -0.170 0.000 1.014 355 V CA -0.984 61.205 62.300 -0.184 0.000 0.838 355 V CB 1.842 33.536 31.823 -0.215 0.000 1.018 355 V HN 0.580 nan 8.190 nan 0.000 0.432 356 P HA 0.434 nan 4.420 nan 0.000 0.276 356 P C -0.617 176.687 177.300 0.006 0.000 1.230 356 P CA 0.133 63.180 63.100 -0.089 0.000 0.776 356 P CB 1.047 32.695 31.700 -0.087 0.000 0.888 357 A N 4.050 126.923 122.820 0.089 0.000 2.343 357 A HA 0.720 5.035 4.320 -0.008 0.000 0.316 357 A C -0.720 176.980 177.584 0.194 0.000 1.104 357 A CA -0.721 51.426 52.037 0.185 0.000 0.768 357 A CB 0.636 19.811 19.000 0.292 0.000 1.213 357 A HN 0.453 nan 8.150 nan 0.000 0.456 358 I N 2.380 123.047 120.570 0.161 0.000 2.389 358 I HA 0.208 4.373 4.170 -0.008 0.000 0.288 358 I C -0.904 175.228 176.117 0.026 0.000 0.999 358 I CA -0.708 60.667 61.300 0.124 0.000 1.129 358 I CB 1.479 39.562 38.000 0.138 0.000 1.288 358 I HN 0.726 nan 8.210 nan 0.000 0.444 359 Y N 8.311 128.552 120.300 -0.099 0.000 2.442 359 Y HA 0.082 4.627 4.550 -0.008 0.000 0.330 359 Y C 0.069 175.774 175.900 -0.326 0.000 1.129 359 Y CA -0.944 57.037 58.100 -0.198 0.000 1.365 359 Y CB 0.181 38.590 38.460 -0.086 0.000 1.233 359 Y HN 0.457 nan 8.280 nan 0.000 0.529 360 Y N 3.915 123.721 120.300 -0.823 0.000 2.904 360 Y HA 0.301 4.846 4.550 -0.008 0.000 0.336 360 Y C 1.096 176.782 175.900 -0.357 0.000 1.263 360 Y CA -0.259 57.412 58.100 -0.715 0.000 1.547 360 Y CB -0.056 38.097 38.460 -0.511 0.000 1.272 360 Y HN 0.929 nan 8.280 nan 0.000 0.596 361 G N 2.200 110.928 108.800 -0.119 0.000 2.199 361 G HA2 -0.368 3.587 3.960 -0.008 0.000 0.254 361 G HA3 -0.368 3.587 3.960 -0.008 0.000 0.254 361 G C 0.836 175.648 174.900 -0.146 0.000 0.982 361 G CA 0.460 45.453 45.100 -0.178 0.000 0.632 361 G HN 0.862 nan 8.290 nan 0.000 0.529 362 T N 1.583 116.068 114.554 -0.115 0.000 2.759 362 T HA -0.111 4.234 4.350 -0.008 0.000 0.269 362 T C 2.103 176.724 174.700 -0.131 0.000 1.042 362 T CA 1.844 63.923 62.100 -0.035 0.000 1.140 362 T CB -0.242 68.642 68.868 0.027 0.000 0.864 362 T HN 0.791 nan 8.240 nan 0.000 0.455 363 E N 1.042 121.198 120.200 -0.073 0.000 2.478 363 E HA -0.121 4.224 4.350 -0.008 0.000 0.198 363 E C 1.186 177.598 176.600 -0.313 0.000 1.046 363 E CA 0.754 57.065 56.400 -0.149 0.000 0.870 363 E CB -0.073 29.678 29.700 0.085 0.000 0.818 363 E HN 0.402 nan 8.360 nan 0.000 0.527 364 Q N -0.102 119.547 119.800 -0.253 0.000 2.179 364 Q HA 0.071 4.406 4.340 -0.008 0.000 0.213 364 Q C -0.588 175.315 176.000 -0.161 0.000 0.833 364 Q CA -0.465 55.212 55.803 -0.210 0.000 0.990 364 Q CB -0.131 28.565 28.738 -0.070 0.000 1.132 364 Q HN 0.296 nan 8.270 nan 0.000 0.493 365 Y N -1.181 119.099 120.300 -0.034 0.000 3.589 365 Y HA -0.277 4.268 4.550 -0.008 0.000 0.218 365 Y C 0.374 176.317 175.900 0.071 0.000 1.234 365 Y CA 0.243 58.282 58.100 -0.100 0.000 1.576 365 Y CB -2.701 35.513 38.460 -0.410 0.000 1.487 365 Y HN 0.219 nan 8.280 nan 0.000 0.616 366 M N 0.827 120.511 119.600 0.141 0.000 2.248 366 M HA 0.184 4.659 4.480 -0.008 0.000 0.345 366 M C 0.949 177.389 176.300 0.233 0.000 1.243 366 M CA 1.105 56.484 55.300 0.132 0.000 1.090 366 M CB 0.571 33.157 32.600 -0.023 0.000 1.683 366 M HN 0.431 nan 8.290 nan 0.000 0.450 367 T N -0.236 114.451 114.554 0.221 0.000 2.950 367 T HA 0.905 5.250 4.350 -0.008 0.000 0.288 367 T C -0.050 174.747 174.700 0.162 0.000 1.035 367 T CA -0.608 61.612 62.100 0.199 0.000 1.028 367 T CB 2.032 70.996 68.868 0.160 0.000 1.109 367 T HN 0.967 nan 8.240 nan 0.000 0.514 368 G N 1.295 110.183 108.800 0.146 0.000 1.980 368 G HA2 0.263 4.218 3.960 -0.008 0.000 0.198 368 G HA3 0.263 4.218 3.960 -0.008 0.000 0.198 368 G C -1.697 173.307 174.900 0.174 0.000 1.587 368 G CA -1.088 44.120 45.100 0.180 0.000 0.975 368 G HN 0.745 nan 8.290 nan 0.000 0.682 369 N N 0.806 119.581 118.700 0.125 0.000 2.425 369 N HA 0.740 5.475 4.740 -0.008 0.000 0.268 369 N C 0.621 176.247 175.510 0.193 0.000 0.991 369 N CA 0.954 54.070 53.050 0.111 0.000 0.931 369 N CB 1.822 40.327 38.487 0.029 0.000 1.130 369 N HN 1.901 nan 8.380 nan 0.000 0.493 370 G N 1.435 110.353 108.800 0.197 0.000 2.721 370 G HA2 -0.189 3.766 3.960 -0.008 0.000 0.686 370 G HA3 -0.189 3.766 3.960 -0.008 0.000 0.686 370 G C -0.832 174.207 174.900 0.232 0.000 1.236 370 G CA -0.892 44.340 45.100 0.220 0.000 0.786 370 G HN 0.649 nan 8.290 nan 0.000 0.616 371 D N 1.833 122.304 120.400 0.118 0.000 2.417 371 D HA 0.422 5.057 4.640 -0.008 0.000 0.250 371 D C -0.312 175.953 176.300 -0.058 0.000 1.166 371 D CA -1.337 52.680 54.000 0.029 0.000 0.881 371 D CB 1.171 41.958 40.800 -0.022 0.000 1.164 371 D HN 0.203 nan 8.370 nan 0.000 0.467 372 P HA 0.059 nan 4.420 nan 0.000 0.274 372 P C 0.492 177.673 177.300 -0.197 0.000 1.352 372 P CA -0.005 62.928 63.100 -0.278 0.000 0.947 372 P CB 0.008 31.378 31.700 -0.551 0.000 1.437 373 Y N 2.273 122.616 120.300 0.071 0.000 2.333 373 Y HA -0.159 4.387 4.550 -0.008 0.000 0.290 373 Y C 2.050 178.025 175.900 0.125 0.000 1.144 373 Y CA 1.500 59.667 58.100 0.113 0.000 1.228 373 Y CB -1.320 37.219 38.460 0.131 0.000 0.985 373 Y HN 0.138 nan 8.280 nan 0.000 0.542 374 N N 0.652 119.513 118.700 0.269 0.000 2.521 374 N HA -0.061 4.675 4.740 -0.008 0.000 0.188 374 N C 0.337 176.037 175.510 0.317 0.000 1.146 374 N CA 0.404 53.620 53.050 0.276 0.000 0.893 374 N CB -0.312 38.335 38.487 0.267 0.000 0.975 374 N HN 0.285 nan 8.380 nan 0.000 0.451 375 R N -0.163 120.483 120.500 0.244 0.000 2.700 375 R HA 0.421 4.756 4.340 -0.008 0.000 0.399 375 R C -0.205 176.208 176.300 0.188 0.000 1.115 375 R CA -0.344 55.925 56.100 0.282 0.000 1.058 375 R CB 0.823 31.266 30.300 0.238 0.000 1.389 375 R HN 0.148 nan 8.270 nan 0.000 0.582 376 A N 1.005 123.945 122.820 0.200 0.000 2.448 376 A HA 0.154 4.469 4.320 -0.008 0.000 0.239 376 A C 0.340 178.081 177.584 0.262 0.000 1.080 376 A CA -0.326 51.842 52.037 0.218 0.000 0.779 376 A CB 0.161 19.275 19.000 0.191 0.000 1.026 376 A HN 0.330 nan 8.150 nan 0.000 0.499 377 M N 1.376 121.140 119.600 0.272 0.000 2.251 377 M HA 0.167 4.642 4.480 -0.008 0.000 0.343 377 M C 0.314 176.696 176.300 0.136 0.000 1.245 377 M CA 0.181 55.587 55.300 0.176 0.000 1.061 377 M CB -0.064 32.575 32.600 0.064 0.000 1.723 377 M HN 0.735 nan 8.290 nan 0.000 0.449 378 M N 4.408 124.090 119.600 0.137 0.000 2.286 378 M HA -0.034 4.441 4.480 -0.008 0.000 0.365 378 M C 1.009 177.206 176.300 -0.171 0.000 1.443 378 M CA 1.187 56.504 55.300 0.029 0.000 0.951 378 M CB 0.113 32.640 32.600 -0.123 0.000 1.961 378 M HN 0.888 nan 8.290 nan 0.000 0.468 379 T N 0.719 115.173 114.554 -0.167 0.000 2.978 379 T HA 0.216 4.561 4.350 -0.008 0.000 0.262 379 T C 0.742 175.301 174.700 -0.235 0.000 1.063 379 T CA 0.507 62.523 62.100 -0.140 0.000 1.140 379 T CB -0.108 68.726 68.868 -0.058 0.000 0.886 379 T HN 0.695 nan 8.240 nan 0.000 0.470 380 S N -1.070 114.376 115.700 -0.422 0.000 2.565 380 S HA 0.559 5.024 4.470 -0.008 0.000 0.274 380 S C -1.867 172.309 174.600 -0.708 0.000 1.144 380 S CA -0.903 57.056 58.200 -0.402 0.000 0.849 380 S CB 0.640 63.741 63.200 -0.165 0.000 1.103 380 S HN 0.231 nan 8.310 nan 0.000 0.455 381 F N 2.086 121.918 119.950 -0.197 0.000 2.855 381 F HA 0.405 4.927 4.527 -0.008 0.000 0.317 381 F C 0.900 176.666 175.800 -0.057 0.000 1.169 381 F CA -0.718 57.085 58.000 -0.329 0.000 1.299 381 F CB 0.490 39.131 39.000 -0.598 0.000 0.962 381 F HN 0.458 nan 8.300 nan 0.000 0.506 382 N N 1.564 120.298 118.700 0.057 0.000 2.434 382 N HA -0.065 4.670 4.740 -0.008 0.000 0.268 382 N C 1.140 176.581 175.510 -0.116 0.000 1.256 382 N CA 0.584 53.633 53.050 -0.001 0.000 0.914 382 N CB 0.994 39.476 38.487 -0.008 0.000 1.088 382 N HN 0.290 nan 8.380 nan 0.000 0.478 383 T N -0.956 113.432 114.554 -0.277 0.000 3.144 383 T HA 0.007 4.352 4.350 -0.008 0.000 0.249 383 T C 1.337 175.747 174.700 -0.483 0.000 1.089 383 T CA 0.341 61.943 62.100 -0.830 0.000 0.989 383 T CB -0.229 68.219 68.868 -0.701 0.000 0.992 383 T HN 0.387 nan 8.240 nan 0.000 0.540 384 S N 0.882 116.468 115.700 -0.191 0.000 2.540 384 S HA 0.131 4.596 4.470 -0.008 0.000 0.218 384 S C 1.047 175.659 174.600 0.021 0.000 0.977 384 S CA -0.097 58.070 58.200 -0.056 0.000 0.918 384 S CB -0.665 62.518 63.200 -0.028 0.000 0.806 384 S HN 0.689 nan 8.310 nan 0.000 0.496 385 T N -0.058 114.519 114.554 0.039 0.000 2.932 385 T HA 0.199 4.544 4.350 -0.008 0.000 0.312 385 T C 1.232 176.022 174.700 0.150 0.000 1.071 385 T CA 0.322 62.496 62.100 0.123 0.000 1.128 385 T CB 0.581 69.502 68.868 0.088 0.000 0.984 385 T HN 0.148 nan 8.240 nan 0.000 0.549 386 T N 2.646 117.316 114.554 0.194 0.000 2.684 386 T HA -0.114 4.231 4.350 -0.008 0.000 0.267 386 T C 2.399 177.181 174.700 0.135 0.000 1.036 386 T CA 1.635 63.832 62.100 0.161 0.000 1.148 386 T CB -0.860 68.108 68.868 0.166 0.000 0.863 386 T HN 0.855 nan 8.240 nan 0.000 0.436 387 A N 0.395 123.293 122.820 0.130 0.000 1.902 387 A HA -0.117 4.198 4.320 -0.008 0.000 0.217 387 A C 2.086 179.669 177.584 -0.002 0.000 1.181 387 A CA 1.660 53.696 52.037 -0.001 0.000 0.623 387 A CB -1.086 17.779 19.000 -0.225 0.000 0.818 387 A HN 0.600 nan 8.150 nan 0.000 0.443 388 Y N 1.397 121.640 120.300 -0.095 0.000 2.165 388 Y HA -0.231 4.314 4.550 -0.008 0.000 0.286 388 Y C 2.231 178.090 175.900 -0.068 0.000 1.155 388 Y CA 2.258 60.310 58.100 -0.080 0.000 1.164 388 Y CB -0.158 38.266 38.460 -0.060 0.000 0.978 388 Y HN 0.358 nan 8.280 nan 0.000 0.513 389 N N -0.510 118.292 118.700 0.170 0.000 2.354 389 N HA -0.118 4.617 4.740 -0.008 0.000 0.179 389 N C 1.895 177.401 175.510 -0.006 0.000 1.021 389 N CA 1.222 54.325 53.050 0.088 0.000 0.887 389 N CB -0.081 38.473 38.487 0.111 0.000 0.974 389 N HN 0.275 nan 8.380 nan 0.000 0.437 390 V N 2.090 121.997 119.914 -0.012 0.000 2.295 390 V HA -0.203 3.912 4.120 -0.008 0.000 0.246 390 V C 2.285 178.330 176.094 -0.083 0.000 1.049 390 V CA 1.339 63.615 62.300 -0.040 0.000 1.024 390 V CB -0.370 31.438 31.823 -0.025 0.000 0.648 390 V HN 0.192 nan 8.190 nan 0.000 0.447 391 I N -0.213 120.283 120.570 -0.122 0.000 2.179 391 I HA -0.259 3.906 4.170 -0.008 0.000 0.242 391 I C 2.558 178.557 176.117 -0.196 0.000 1.088 391 I CA 1.825 63.025 61.300 -0.167 0.000 1.357 391 I CB -0.511 37.359 38.000 -0.217 0.000 1.051 391 I HN 0.253 nan 8.210 nan 0.000 0.409 392 K N 1.579 121.835 120.400 -0.239 0.000 2.063 392 K HA -0.227 4.088 4.320 -0.008 0.000 0.208 392 K C 2.060 178.589 176.600 -0.118 0.000 1.048 392 K CA 1.674 57.842 56.287 -0.199 0.000 0.928 392 K CB 0.041 32.453 32.500 -0.146 0.000 0.713 392 K HN 0.254 nan 8.250 nan 0.000 0.442 393 K N -0.029 120.316 120.400 -0.091 0.000 2.167 393 K HA 0.008 4.323 4.320 -0.008 0.000 0.203 393 K C 2.018 178.566 176.600 -0.086 0.000 1.052 393 K CA 0.857 57.099 56.287 -0.074 0.000 0.956 393 K CB 0.160 32.625 32.500 -0.058 0.000 0.735 393 K HN 0.159 nan 8.250 nan 0.000 0.451 394 L N -0.264 120.902 121.223 -0.095 0.000 2.357 394 L HA 0.124 4.459 4.340 -0.008 0.000 0.211 394 L C 2.446 179.253 176.870 -0.105 0.000 1.075 394 L CA 0.290 55.073 54.840 -0.097 0.000 0.830 394 L CB -0.335 41.670 42.059 -0.090 0.000 0.996 394 L HN 0.081 nan 8.230 nan 0.000 0.467 395 A N 1.361 124.112 122.820 -0.114 0.000 1.892 395 A HA -0.142 4.173 4.320 -0.008 0.000 0.218 395 A C -0.205 177.305 177.584 -0.122 0.000 1.188 395 A CA 1.824 53.789 52.037 -0.119 0.000 0.631 395 A CB -1.844 17.080 19.000 -0.127 0.000 0.822 395 A HN 0.269 nan 8.150 nan 0.000 0.447 396 P HA -0.081 nan 4.420 nan 0.000 0.225 396 P C 1.184 178.414 177.300 -0.117 0.000 1.148 396 P CA 0.639 63.672 63.100 -0.112 0.000 0.779 396 P CB -0.178 31.465 31.700 -0.095 0.000 0.780 397 L N -0.946 120.208 121.223 -0.114 0.000 2.265 397 L HA -0.107 4.228 4.340 -0.008 0.000 0.215 397 L C 2.414 179.195 176.870 -0.149 0.000 1.117 397 L CA 1.187 55.957 54.840 -0.116 0.000 0.782 397 L CB -0.614 41.384 42.059 -0.102 0.000 0.914 397 L HN -0.015 nan 8.230 nan 0.000 0.441 398 R N -0.065 120.333 120.500 -0.170 0.000 2.189 398 R HA -0.077 4.258 4.340 -0.008 0.000 0.223 398 R C 2.015 178.158 176.300 -0.262 0.000 1.092 398 R CA 0.641 56.603 56.100 -0.230 0.000 0.989 398 R CB -0.039 30.124 30.300 -0.228 0.000 0.876 398 R HN 0.341 nan 8.270 nan 0.000 0.457 399 K N 0.116 120.395 120.400 -0.202 0.000 2.128 399 K HA 0.025 4.340 4.320 -0.008 0.000 0.202 399 K C 2.149 178.655 176.600 -0.157 0.000 1.050 399 K CA 1.325 57.501 56.287 -0.186 0.000 0.966 399 K CB 0.145 32.555 32.500 -0.150 0.000 0.759 399 K HN 0.137 nan 8.250 nan 0.000 0.454 400 S N 0.587 116.207 115.700 -0.133 0.000 2.458 400 S HA 0.015 4.480 4.470 -0.008 0.000 0.223 400 S C 0.827 175.366 174.600 -0.101 0.000 1.019 400 S CA 0.109 58.245 58.200 -0.106 0.000 0.937 400 S CB -0.069 63.078 63.200 -0.088 0.000 0.788 400 S HN 0.051 nan 8.310 nan 0.000 0.511 401 N N 2.289 120.918 118.700 -0.118 0.000 2.569 401 N HA 0.386 5.121 4.740 -0.008 0.000 0.254 401 N C -2.358 173.069 175.510 -0.138 0.000 1.004 401 N CA -2.277 50.716 53.050 -0.095 0.000 0.904 401 N CB 1.993 40.438 38.487 -0.071 0.000 1.165 401 N HN 0.001 nan 8.380 nan 0.000 0.513 402 P HA -0.055 nan 4.420 nan 0.000 0.226 402 P C 0.889 178.068 177.300 -0.202 0.000 1.153 402 P CA 0.553 63.529 63.100 -0.206 0.000 0.777 402 P CB 0.356 32.066 31.700 0.018 0.000 0.794 403 A N 0.197 123.023 122.820 0.010 0.000 1.933 403 A HA -0.138 4.177 4.320 -0.008 0.000 0.218 403 A C 2.273 179.842 177.584 -0.025 0.000 1.175 403 A CA 1.250 53.337 52.037 0.084 0.000 0.628 403 A CB -1.408 17.667 19.000 0.125 0.000 0.814 403 A HN 0.153 nan 8.150 nan 0.000 0.444 404 I N -0.667 119.842 120.570 -0.102 0.000 2.333 404 I HA -0.167 3.998 4.170 -0.008 0.000 0.246 404 I C 2.898 178.877 176.117 -0.229 0.000 1.106 404 I CA 0.887 62.110 61.300 -0.128 0.000 1.411 404 I CB -0.233 37.692 38.000 -0.125 0.000 1.082 404 I HN 0.329 nan 8.210 nan 0.000 0.420 405 A N 0.006 122.577 122.820 -0.415 0.000 1.930 405 A HA -0.162 4.153 4.320 -0.008 0.000 0.217 405 A C 1.653 178.882 177.584 -0.592 0.000 1.175 405 A CA 1.709 53.341 52.037 -0.675 0.000 0.627 405 A CB -0.402 17.892 19.000 -1.178 0.000 0.815 405 A HN 0.495 nan 8.150 nan 0.000 0.443 406 Y N -1.433 118.700 120.300 -0.278 0.000 2.448 406 Y HA 0.337 4.882 4.550 -0.008 0.000 0.257 406 Y C 1.534 177.383 175.900 -0.085 0.000 1.089 406 Y CA -0.871 57.056 58.100 -0.288 0.000 1.245 406 Y CB -0.602 37.384 38.460 -0.790 0.000 1.282 406 Y HN 0.224 nan 8.280 nan 0.000 0.529 407 G N 1.070 109.934 108.800 0.108 0.000 2.606 407 G HA2 0.354 4.309 3.960 -0.008 0.000 0.252 407 G HA3 0.354 4.309 3.960 -0.008 0.000 0.252 407 G C 0.411 175.438 174.900 0.212 0.000 1.206 407 G CA 0.032 45.284 45.100 0.254 0.000 0.861 407 G HN 0.158 nan 8.290 nan 0.000 0.561 408 T N -1.790 112.897 114.554 0.222 0.000 2.748 408 T HA 0.449 4.794 4.350 -0.008 0.000 0.304 408 T C 0.149 174.943 174.700 0.157 0.000 1.041 408 T CA -0.132 62.071 62.100 0.171 0.000 1.033 408 T CB 0.927 69.886 68.868 0.152 0.000 0.995 408 T HN 0.417 nan 8.240 nan 0.000 0.536 409 T N 1.732 116.376 114.554 0.150 0.000 2.841 409 T HA 0.486 4.831 4.350 -0.008 0.000 0.285 409 T C -0.839 173.963 174.700 0.170 0.000 0.991 409 T CA -0.681 61.520 62.100 0.168 0.000 0.966 409 T CB 1.524 70.486 68.868 0.157 0.000 0.962 409 T HN 0.746 nan 8.240 nan 0.000 0.438 410 Q N 2.876 122.784 119.800 0.180 0.000 2.321 410 Q HA 0.410 4.745 4.340 -0.008 0.000 0.270 410 Q C -0.807 175.311 176.000 0.197 0.000 1.032 410 Q CA -1.000 54.905 55.803 0.170 0.000 0.784 410 Q CB 1.435 30.255 28.738 0.136 0.000 1.264 410 Q HN 0.680 nan 8.270 nan 0.000 0.448 411 Q N 2.872 122.811 119.800 0.231 0.000 2.311 411 Q HA 0.123 4.458 4.340 -0.008 0.000 0.272 411 Q C -0.224 175.902 176.000 0.210 0.000 1.012 411 Q CA 0.259 56.225 55.803 0.272 0.000 0.891 411 Q CB 0.982 29.939 28.738 0.365 0.000 1.201 411 Q HN 0.529 nan 8.270 nan 0.000 0.391 412 R N 1.958 122.589 120.500 0.219 0.000 2.316 412 R HA 0.252 4.587 4.340 -0.008 0.000 0.201 412 R C -0.721 175.787 176.300 0.346 0.000 0.888 412 R CA 0.235 56.481 56.100 0.244 0.000 1.041 412 R CB 0.441 30.875 30.300 0.223 0.000 1.115 412 R HN 0.845 nan 8.270 nan 0.000 0.559 413 W N -0.030 121.347 121.300 0.129 0.000 3.707 413 W HA 0.536 5.191 4.660 -0.008 0.000 0.294 413 W C -1.755 174.828 176.519 0.106 0.000 1.248 413 W CA -0.545 56.861 57.345 0.102 0.000 1.217 413 W CB 1.301 30.811 29.460 0.084 0.000 1.306 413 W HN -0.178 nan 8.180 nan 0.000 0.532 414 I N 6.343 126.912 120.570 -0.002 0.000 2.680 414 I HA 0.397 4.562 4.170 -0.008 0.000 0.291 414 I C -1.248 174.625 176.117 -0.406 0.000 1.244 414 I CA -0.379 60.856 61.300 -0.109 0.000 1.042 414 I CB 1.214 39.074 38.000 -0.233 0.000 1.277 414 I HN 0.581 nan 8.210 nan 0.000 0.423 415 N N 4.080 122.581 118.700 -0.333 0.000 3.343 415 N HA 0.390 5.125 4.740 -0.008 0.000 0.330 415 N C -0.075 175.225 175.510 -0.351 0.000 1.560 415 N CA -0.657 52.199 53.050 -0.323 0.000 0.752 415 N CB 0.035 38.432 38.487 -0.151 0.000 1.863 415 N HN 0.370 nan 8.380 nan 0.000 0.636 416 N N -0.407 118.265 118.700 -0.046 0.000 2.205 416 N HA -0.093 4.642 4.740 -0.008 0.000 0.186 416 N C -0.161 175.281 175.510 -0.114 0.000 1.015 416 N CA 1.388 54.435 53.050 -0.005 0.000 0.862 416 N CB -0.233 38.298 38.487 0.074 0.000 0.986 416 N HN 0.539 nan 8.380 nan 0.000 0.429 417 D N -0.817 119.498 120.400 -0.142 0.000 2.423 417 D HA 0.133 4.768 4.640 -0.008 0.000 0.208 417 D C -0.134 176.122 176.300 -0.074 0.000 1.068 417 D CA 0.167 54.114 54.000 -0.088 0.000 0.860 417 D CB 1.147 41.983 40.800 0.060 0.000 0.992 417 D HN -0.089 nan 8.370 nan 0.000 0.504 418 V N 1.537 121.387 119.914 -0.106 0.000 2.459 418 V HA 0.278 4.393 4.120 -0.008 0.000 0.295 418 V C -1.124 175.088 176.094 0.197 0.000 1.029 418 V CA -0.829 61.507 62.300 0.059 0.000 0.874 418 V CB 2.050 33.912 31.823 0.065 0.000 0.985 418 V HN -0.020 nan 8.190 nan 0.000 0.438 419 Y N 5.598 125.968 120.300 0.118 0.000 2.326 419 Y HA 0.648 5.193 4.550 -0.008 0.000 0.329 419 Y C -0.576 175.523 175.900 0.331 0.000 0.973 419 Y CA -1.802 56.419 58.100 0.203 0.000 1.162 419 Y CB 1.551 40.121 38.460 0.184 0.000 1.147 419 Y HN 0.531 nan 8.280 nan 0.000 0.456 420 I N 8.642 129.382 120.570 0.283 0.000 2.382 420 I HA 0.310 4.475 4.170 -0.008 0.000 0.286 420 I C -1.236 174.870 176.117 -0.019 0.000 1.002 420 I CA -1.024 60.347 61.300 0.118 0.000 1.135 420 I CB 0.846 38.995 38.000 0.248 0.000 1.288 420 I HN 0.520 nan 8.210 nan 0.000 0.448 421 Y N 3.017 123.173 120.300 -0.240 0.000 2.536 421 Y HA 0.732 5.278 4.550 -0.008 0.000 0.347 421 Y C -0.787 175.081 175.900 -0.053 0.000 1.000 421 Y CA -1.383 56.568 58.100 -0.248 0.000 1.051 421 Y CB 1.209 39.358 38.460 -0.518 0.000 1.259 421 Y HN 0.490 nan 8.280 nan 0.000 0.468 422 E N 2.507 122.785 120.200 0.131 0.000 2.210 422 E HA 0.452 4.797 4.350 -0.008 0.000 0.266 422 E C -1.115 175.575 176.600 0.149 0.000 0.883 422 E CA -1.117 55.337 56.400 0.090 0.000 0.761 422 E CB 0.973 30.727 29.700 0.090 0.000 1.156 422 E HN 0.613 nan 8.360 nan 0.000 0.412 423 R N 3.533 124.105 120.500 0.120 0.000 2.346 423 R HA 0.426 4.761 4.340 -0.008 0.000 0.311 423 R C -0.588 175.791 176.300 0.131 0.000 0.983 423 R CA -0.526 55.653 56.100 0.133 0.000 0.880 423 R CB 1.317 31.679 30.300 0.103 0.000 1.100 423 R HN 0.476 nan 8.270 nan 0.000 0.453 424 K N 2.311 122.811 120.400 0.167 0.000 2.513 424 K HA 0.411 4.726 4.320 -0.008 0.000 0.251 424 K C -1.818 174.954 176.600 0.288 0.000 0.939 424 K CA -0.592 55.808 56.287 0.187 0.000 0.793 424 K CB 1.359 33.942 32.500 0.139 0.000 1.241 424 K HN 0.399 nan 8.250 nan 0.000 0.431 425 F N 4.442 124.450 119.950 0.096 0.000 2.902 425 F HA 0.388 4.910 4.527 -0.008 0.000 0.368 425 F C 0.328 176.183 175.800 0.091 0.000 1.202 425 F CA 0.608 58.672 58.000 0.107 0.000 1.109 425 F CB 1.022 40.103 39.000 0.136 0.000 1.418 425 F HN 0.863 nan 8.300 nan 0.000 0.527 426 G N 5.050 113.729 108.800 -0.202 0.000 2.591 426 G HA2 -0.404 3.551 3.960 -0.008 0.000 0.298 426 G HA3 -0.404 3.551 3.960 -0.008 0.000 0.298 426 G C 0.717 175.626 174.900 0.014 0.000 1.195 426 G CA 0.590 45.608 45.100 -0.138 0.000 0.989 426 G HN 0.585 nan 8.290 nan 0.000 0.551 427 N N 2.465 121.199 118.700 0.056 0.000 2.336 427 N HA 0.071 4.806 4.740 -0.008 0.000 0.189 427 N C 0.243 175.893 175.510 0.233 0.000 1.113 427 N CA 0.171 53.301 53.050 0.133 0.000 0.858 427 N CB -0.134 38.440 38.487 0.145 0.000 0.970 427 N HN 0.487 nan 8.380 nan 0.000 0.471 428 N N 0.861 119.682 118.700 0.202 0.000 2.488 428 N HA 0.194 4.929 4.740 -0.008 0.000 0.274 428 N C -0.514 175.116 175.510 0.201 0.000 1.111 428 N CA 0.094 53.272 53.050 0.214 0.000 0.974 428 N CB 2.168 40.783 38.487 0.214 0.000 1.089 428 N HN -0.222 nan 8.380 nan 0.000 0.465 429 V N 0.501 120.526 119.914 0.187 0.000 2.841 429 V HA 0.742 4.857 4.120 -0.008 0.000 0.310 429 V C -0.557 175.587 176.094 0.085 0.000 1.090 429 V CA -0.951 61.426 62.300 0.129 0.000 0.930 429 V CB 1.888 33.771 31.823 0.100 0.000 1.014 429 V HN 0.781 nan 8.190 nan 0.000 0.425 430 A N 3.702 126.553 122.820 0.050 0.000 2.374 430 A HA 0.913 5.228 4.320 -0.008 0.000 0.305 430 A C -1.617 175.955 177.584 -0.020 0.000 1.053 430 A CA -0.504 51.538 52.037 0.008 0.000 0.726 430 A CB 1.579 20.569 19.000 -0.017 0.000 1.229 430 A HN 0.847 nan 8.150 nan 0.000 0.431 431 L N 3.083 124.298 121.223 -0.013 0.000 2.333 431 L HA 0.751 5.086 4.340 -0.008 0.000 0.280 431 L C -1.163 175.644 176.870 -0.105 0.000 1.004 431 L CA -0.317 54.524 54.840 0.001 0.000 0.820 431 L CB 1.911 44.061 42.059 0.152 0.000 1.247 431 L HN 0.451 nan 8.230 nan 0.000 0.416 432 V N 4.367 124.038 119.914 -0.404 0.000 2.531 432 V HA 0.874 4.989 4.120 -0.008 0.000 0.301 432 V C -0.133 175.702 176.094 -0.431 0.000 1.034 432 V CA -0.514 61.434 62.300 -0.586 0.000 0.865 432 V CB 1.469 32.761 31.823 -0.885 0.000 0.995 432 V HN 0.919 nan 8.190 nan 0.000 0.424 433 A N 6.126 128.790 122.820 -0.260 0.000 2.331 433 A HA 0.941 5.256 4.320 -0.008 0.000 0.320 433 A C -0.880 176.735 177.584 0.051 0.000 1.138 433 A CA -0.480 51.565 52.037 0.012 0.000 0.790 433 A CB 0.797 19.944 19.000 0.245 0.000 1.206 433 A HN 0.776 nan 8.150 nan 0.000 0.470 434 I N 2.274 122.954 120.570 0.184 0.000 2.499 434 I HA 0.286 4.451 4.170 -0.008 0.000 0.288 434 I C -0.737 175.520 176.117 0.234 0.000 1.048 434 I CA -0.688 60.754 61.300 0.237 0.000 1.062 434 I CB 2.365 40.594 38.000 0.381 0.000 1.238 434 I HN 0.655 nan 8.210 nan 0.000 0.426 435 N N 5.326 124.153 118.700 0.211 0.000 2.518 435 N HA 0.264 4.999 4.740 -0.008 0.000 0.254 435 N C 0.752 176.391 175.510 0.216 0.000 0.979 435 N CA -0.795 52.380 53.050 0.209 0.000 0.930 435 N CB 1.019 39.645 38.487 0.232 0.000 1.152 435 N HN 0.611 nan 8.380 nan 0.000 0.505 436 R N 2.189 122.803 120.500 0.189 0.000 2.235 436 R HA 0.050 4.385 4.340 -0.008 0.000 0.213 436 R C 0.172 176.568 176.300 0.159 0.000 1.059 436 R CA 0.206 56.419 56.100 0.188 0.000 0.997 436 R CB -0.143 30.174 30.300 0.029 0.000 0.884 436 R HN 0.286 nan 8.270 nan 0.000 0.462 437 N N 1.631 120.436 118.700 0.174 0.000 2.452 437 N HA -0.000 4.735 4.740 -0.008 0.000 0.266 437 N C 0.334 175.918 175.510 0.123 0.000 1.175 437 N CA 0.072 53.216 53.050 0.157 0.000 0.945 437 N CB 1.000 39.621 38.487 0.224 0.000 1.063 437 N HN 0.272 nan 8.380 nan 0.000 0.472 438 L N 1.929 123.209 121.223 0.095 0.000 2.592 438 L HA 0.094 4.429 4.340 -0.008 0.000 0.227 438 L C 1.150 178.051 176.870 0.051 0.000 1.127 438 L CA 0.204 55.092 54.840 0.079 0.000 0.884 438 L CB 0.189 42.296 42.059 0.081 0.000 1.065 438 L HN 0.447 nan 8.230 nan 0.000 0.457 439 S N -2.000 113.722 115.700 0.037 0.000 2.593 439 S HA 0.136 4.601 4.470 -0.008 0.000 0.235 439 S C 0.584 175.169 174.600 -0.024 0.000 1.059 439 S CA -0.102 58.104 58.200 0.011 0.000 0.953 439 S CB 1.027 64.234 63.200 0.011 0.000 0.897 439 S HN 0.193 nan 8.310 nan 0.000 0.507 440 T N 2.680 117.207 114.554 -0.045 0.000 2.824 440 T HA 0.555 4.900 4.350 -0.008 0.000 0.282 440 T C -0.185 174.363 174.700 -0.253 0.000 0.993 440 T CA -0.604 61.395 62.100 -0.168 0.000 0.967 440 T CB 1.785 70.520 68.868 -0.223 0.000 0.960 440 T HN 0.261 nan 8.240 nan 0.000 0.441 441 S N 2.211 117.735 115.700 -0.293 0.000 2.687 441 S HA 0.756 5.221 4.470 -0.008 0.000 0.283 441 S C -1.229 173.060 174.600 -0.519 0.000 1.170 441 S CA -0.688 57.365 58.200 -0.245 0.000 1.008 441 S CB 0.628 63.766 63.200 -0.105 0.000 1.026 441 S HN 0.614 nan 8.310 nan 0.000 0.541 442 Y N -0.108 120.167 120.300 -0.041 0.000 2.477 442 Y HA 0.453 4.998 4.550 -0.008 0.000 0.347 442 Y C 0.000 175.789 175.900 -0.185 0.000 0.981 442 Y CA -0.968 57.087 58.100 -0.075 0.000 1.033 442 Y CB 1.726 40.147 38.460 -0.065 0.000 1.245 442 Y HN 0.750 nan 8.280 nan 0.000 0.455 443 N N 2.662 121.366 118.700 0.005 0.000 2.408 443 N HA 0.263 4.998 4.740 -0.008 0.000 0.257 443 N C -1.323 174.029 175.510 -0.264 0.000 1.064 443 N CA -0.141 52.837 53.050 -0.119 0.000 0.952 443 N CB 0.367 38.841 38.487 -0.022 0.000 1.093 443 N HN 0.412 nan 8.380 nan 0.000 0.490 444 I N 3.669 123.873 120.570 -0.609 0.000 2.287 444 I HA 0.176 4.341 4.170 -0.008 0.000 0.290 444 I C 0.409 176.252 176.117 -0.458 0.000 1.069 444 I CA -0.338 60.410 61.300 -0.920 0.000 1.237 444 I CB -0.558 36.463 38.000 -1.632 0.000 1.418 444 I HN 0.503 nan 8.210 nan 0.000 0.481 445 T N 0.331 114.857 114.554 -0.046 0.000 2.912 445 T HA 0.678 5.023 4.350 -0.008 0.000 0.288 445 T C 0.860 175.731 174.700 0.285 0.000 1.030 445 T CA -0.192 61.959 62.100 0.086 0.000 1.020 445 T CB 2.155 71.083 68.868 0.101 0.000 1.056 445 T HN 0.889 nan 8.240 nan 0.000 0.480 446 G N 0.385 109.284 108.800 0.164 0.000 2.143 446 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.248 446 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.248 446 G C -0.153 174.917 174.900 0.282 0.000 0.991 446 G CA 0.136 45.366 45.100 0.216 0.000 0.689 446 G HN 1.053 nan 8.290 nan 0.000 0.522 447 L N 0.784 122.122 121.223 0.191 0.000 2.367 447 L HA 0.728 5.063 4.340 -0.008 0.000 0.275 447 L C -0.151 176.693 176.870 -0.043 0.000 1.129 447 L CA -1.053 53.917 54.840 0.218 0.000 0.839 447 L CB 0.169 42.315 42.059 0.145 0.000 1.133 447 L HN 0.149 nan 8.230 nan 0.000 0.453 448 Y N 2.851 123.230 120.300 0.130 0.000 2.549 448 Y HA 0.719 5.264 4.550 -0.008 0.000 0.339 448 Y C 0.404 176.334 175.900 0.050 0.000 1.053 448 Y CA -0.517 57.625 58.100 0.070 0.000 1.105 448 Y CB 2.281 40.779 38.460 0.062 0.000 1.258 448 Y HN 0.651 nan 8.280 nan 0.000 0.478 449 T N -0.428 114.225 114.554 0.165 0.000 2.853 449 T HA 0.591 4.936 4.350 -0.008 0.000 0.311 449 T C -0.085 174.646 174.700 0.052 0.000 1.307 449 T CA -0.011 62.132 62.100 0.072 0.000 1.019 449 T CB 1.220 70.069 68.868 -0.032 0.000 1.264 449 T HN 0.719 nan 8.240 nan 0.000 0.497 450 A N 2.612 125.450 122.820 0.031 0.000 2.238 450 A HA 0.411 4.726 4.320 -0.008 0.000 0.208 450 A C 0.950 178.514 177.584 -0.034 0.000 1.177 450 A CA 0.037 52.084 52.037 0.017 0.000 0.804 450 A CB -0.689 18.334 19.000 0.038 0.000 0.823 450 A HN 0.736 nan 8.150 nan 0.000 0.482 451 L N 1.360 122.528 121.223 -0.091 0.000 2.525 451 L HA 0.090 4.425 4.340 -0.008 0.000 0.278 451 L C -2.028 174.767 176.870 -0.126 0.000 1.218 451 L CA -1.388 53.341 54.840 -0.185 0.000 0.878 451 L CB 0.141 41.917 42.059 -0.471 0.000 1.127 451 L HN 0.118 nan 8.230 nan 0.000 0.492 452 P HA 0.017 nan 4.420 nan 0.000 0.269 452 P C -0.609 176.701 177.300 0.017 0.000 1.217 452 P CA -0.380 62.628 63.100 -0.153 0.000 0.783 452 P CB 0.465 31.919 31.700 -0.409 0.000 0.898 453 A N 1.346 124.158 122.820 -0.013 0.000 2.565 453 A HA 0.474 4.789 4.320 -0.008 0.000 0.237 453 A C 0.859 178.440 177.584 -0.006 0.000 1.053 453 A CA 1.309 53.350 52.037 0.008 0.000 0.755 453 A CB -1.217 17.772 19.000 -0.017 0.000 0.980 453 A HN 0.804 nan 8.150 nan 0.000 0.506 454 G N 0.305 109.099 108.800 -0.011 0.000 2.369 454 G HA2 0.433 4.388 3.960 -0.008 0.000 0.293 454 G HA3 0.433 4.388 3.960 -0.008 0.000 0.293 454 G C -0.712 174.074 174.900 -0.191 0.000 1.301 454 G CA -0.205 44.803 45.100 -0.153 0.000 0.913 454 G HN 1.013 nan 8.290 nan 0.000 0.540 455 T N 0.698 115.061 114.554 -0.319 0.000 2.794 455 T HA 0.650 4.995 4.350 -0.008 0.000 0.280 455 T C -1.250 173.202 174.700 -0.414 0.000 0.987 455 T CA 0.082 62.037 62.100 -0.242 0.000 0.993 455 T CB 0.943 69.723 68.868 -0.147 0.000 0.939 455 T HN 0.397 nan 8.240 nan 0.000 0.449 456 Y N 1.627 121.867 120.300 -0.099 0.000 2.364 456 Y HA 0.447 4.992 4.550 -0.008 0.000 0.340 456 Y C 1.160 177.117 175.900 0.095 0.000 0.975 456 Y CA -1.081 57.019 58.100 -0.001 0.000 1.089 456 Y CB 1.486 39.934 38.460 -0.020 0.000 1.192 456 Y HN 0.647 nan 8.280 nan 0.000 0.454 457 T N -1.497 113.213 114.554 0.259 0.000 2.913 457 T HA 0.186 4.531 4.350 -0.008 0.000 0.287 457 T C -0.368 174.510 174.700 0.296 0.000 1.008 457 T CA -0.974 61.262 62.100 0.227 0.000 1.067 457 T CB 1.266 70.197 68.868 0.105 0.000 0.996 457 T HN 0.547 nan 8.240 nan 0.000 0.513 458 D N 1.292 121.800 120.400 0.179 0.000 2.401 458 D HA 0.072 4.707 4.640 -0.008 0.000 0.254 458 D C 1.177 177.443 176.300 -0.057 0.000 1.192 458 D CA -0.359 53.608 54.000 -0.054 0.000 0.885 458 D CB 0.654 41.401 40.800 -0.088 0.000 1.147 458 D HN 0.300 nan 8.370 nan 0.000 0.478 459 V N 4.434 124.283 119.914 -0.108 0.000 2.469 459 V HA -0.220 3.895 4.120 -0.008 0.000 0.251 459 V C 2.255 178.303 176.094 -0.077 0.000 1.064 459 V CA 1.301 63.558 62.300 -0.072 0.000 1.066 459 V CB -0.539 31.232 31.823 -0.087 0.000 0.667 459 V HN 0.651 nan 8.190 nan 0.000 0.461 460 L N 0.484 121.641 121.223 -0.110 0.000 2.552 460 L HA 0.166 4.501 4.340 -0.008 0.000 0.227 460 L C 1.806 178.648 176.870 -0.047 0.000 1.146 460 L CA 0.835 55.627 54.840 -0.081 0.000 0.858 460 L CB -0.764 41.236 42.059 -0.099 0.000 0.969 460 L HN 0.548 nan 8.230 nan 0.000 0.451 461 G N 0.143 108.921 108.800 -0.038 0.000 2.283 461 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.280 461 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.280 461 G C 0.979 175.875 174.900 -0.006 0.000 1.029 461 G CA 0.411 45.504 45.100 -0.012 0.000 0.840 461 G HN 0.702 nan 8.290 nan 0.000 0.505 462 G N -1.866 106.926 108.800 -0.014 0.000 2.159 462 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.256 462 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.256 462 G C 1.177 176.078 174.900 0.002 0.000 0.977 462 G CA 0.999 46.099 45.100 -0.001 0.000 0.652 462 G HN 1.609 nan 8.290 nan 0.000 0.531 463 L N -0.036 121.184 121.223 -0.006 0.000 2.079 463 L HA 0.189 4.524 4.340 -0.008 0.000 0.210 463 L C 1.953 178.829 176.870 0.012 0.000 1.081 463 L CA 2.227 57.070 54.840 0.006 0.000 0.752 463 L CB -0.110 41.950 42.059 0.003 0.000 0.896 463 L HN 0.413 nan 8.230 nan 0.000 0.433 464 L N -0.139 121.084 121.223 -0.000 0.000 3.094 464 L HA 0.269 4.604 4.340 -0.008 0.000 0.254 464 L C 0.257 177.137 176.870 0.016 0.000 1.298 464 L CA -0.079 54.768 54.840 0.011 0.000 1.050 464 L CB -0.623 41.439 42.059 0.004 0.000 1.420 464 L HN 0.331 nan 8.230 nan 0.000 0.548 465 N N -0.998 117.713 118.700 0.020 0.000 2.800 465 N HA -0.163 4.572 4.740 -0.008 0.000 0.250 465 N C 0.756 176.288 175.510 0.037 0.000 1.078 465 N CA 0.756 53.825 53.050 0.033 0.000 0.804 465 N CB -1.001 37.513 38.487 0.046 0.000 1.135 465 N HN 0.605 nan 8.380 nan 0.000 0.565 466 G N -0.575 108.229 108.800 0.005 0.000 2.636 466 G HA2 0.422 4.377 3.960 -0.008 0.000 0.246 466 G HA3 0.422 4.377 3.960 -0.008 0.000 0.246 466 G C 0.154 175.081 174.900 0.045 0.000 1.216 466 G CA 0.203 45.299 45.100 -0.007 0.000 0.854 466 G HN 0.244 nan 8.290 nan 0.000 0.572 467 N N -1.807 116.959 118.700 0.111 0.000 2.972 467 N HA 0.386 5.121 4.740 -0.008 0.000 0.262 467 N C -0.446 175.216 175.510 0.254 0.000 1.478 467 N CA -0.608 52.524 53.050 0.136 0.000 0.841 467 N CB 1.586 40.139 38.487 0.109 0.000 1.512 467 N HN 0.360 nan 8.380 nan 0.000 0.548 468 S N 0.124 115.912 115.700 0.146 0.000 2.617 468 S HA 0.621 5.086 4.470 -0.008 0.000 0.269 468 S C 0.215 174.716 174.600 -0.164 0.000 1.292 468 S CA -0.536 57.725 58.200 0.102 0.000 1.010 468 S CB 0.124 63.345 63.200 0.034 0.000 0.944 468 S HN 0.436 nan 8.310 nan 0.000 0.536 469 I N -1.611 118.714 120.570 -0.409 0.000 2.892 469 I HA 0.741 4.906 4.170 -0.008 0.000 0.306 469 I C -0.673 175.256 176.117 -0.313 0.000 1.078 469 I CA -0.743 60.191 61.300 -0.611 0.000 1.032 469 I CB 2.306 39.548 38.000 -1.263 0.000 1.229 469 I HN 0.320 nan 8.210 nan 0.000 0.435 470 S N 2.644 118.200 115.700 -0.239 0.000 2.473 470 S HA 0.711 5.176 4.470 -0.008 0.000 0.307 470 S C -0.542 173.991 174.600 -0.112 0.000 1.094 470 S CA -0.593 57.533 58.200 -0.123 0.000 1.070 470 S CB 1.934 65.080 63.200 -0.090 0.000 1.019 470 S HN 0.451 nan 8.310 nan 0.000 0.480 471 V N 2.413 122.304 119.914 -0.040 0.000 2.540 471 V HA 0.777 4.892 4.120 -0.008 0.000 0.302 471 V C 0.364 176.445 176.094 -0.022 0.000 1.035 471 V CA -0.788 61.488 62.300 -0.040 0.000 0.873 471 V CB 1.468 33.293 31.823 0.004 0.000 0.992 471 V HN 0.992 nan 8.190 nan 0.000 0.428 472 A N 3.155 125.953 122.820 -0.038 0.000 2.242 472 A HA 0.588 4.903 4.320 -0.008 0.000 0.304 472 A C 1.399 178.982 177.584 -0.001 0.000 1.100 472 A CA 0.012 52.037 52.037 -0.020 0.000 0.860 472 A CB 0.583 19.569 19.000 -0.024 0.000 1.168 472 A HN 0.793 nan 8.150 nan 0.000 0.503 473 S N 0.222 115.925 115.700 0.005 0.000 2.419 473 S HA -0.141 4.324 4.470 -0.008 0.000 0.233 473 S C 1.199 175.820 174.600 0.034 0.000 1.016 473 S CA 1.634 59.840 58.200 0.011 0.000 0.974 473 S CB -0.341 62.864 63.200 0.008 0.000 0.786 473 S HN 0.880 nan 8.310 nan 0.000 0.492 474 D N -0.013 120.423 120.400 0.059 0.000 2.328 474 D HA 0.205 4.840 4.640 -0.008 0.000 0.226 474 D C 1.225 177.640 176.300 0.193 0.000 1.066 474 D CA 0.727 54.795 54.000 0.114 0.000 0.861 474 D CB -0.555 40.330 40.800 0.141 0.000 0.912 474 D HN 0.374 nan 8.370 nan 0.000 0.521 475 G N 0.297 109.168 108.800 0.119 0.000 2.176 475 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.253 475 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.253 475 G C 0.374 175.282 174.900 0.013 0.000 0.979 475 G CA 0.336 45.514 45.100 0.130 0.000 0.641 475 G HN 0.830 nan 8.290 nan 0.000 0.530 476 S N -0.212 115.398 115.700 -0.149 0.000 2.549 476 S HA 0.591 5.056 4.470 -0.008 0.000 0.279 476 S C 0.235 174.668 174.600 -0.279 0.000 1.321 476 S CA -0.141 57.738 58.200 -0.534 0.000 1.054 476 S CB 2.304 65.217 63.200 -0.478 0.000 0.899 476 S HN 1.033 nan 8.310 nan 0.000 0.497 477 V N 3.680 123.430 119.914 -0.273 0.000 2.439 477 V HA 0.271 4.386 4.120 -0.008 0.000 0.282 477 V C 0.727 176.767 176.094 -0.089 0.000 1.039 477 V CA -0.744 61.461 62.300 -0.158 0.000 0.913 477 V CB 1.244 32.990 31.823 -0.127 0.000 0.983 477 V HN 1.046 nan 8.190 nan 0.000 0.460 478 T N 7.987 122.501 114.554 -0.066 0.000 2.908 478 T HA 0.101 4.446 4.350 -0.008 0.000 0.301 478 T C -2.215 172.530 174.700 0.074 0.000 1.019 478 T CA -0.257 61.833 62.100 -0.018 0.000 1.152 478 T CB 0.273 69.124 68.868 -0.027 0.000 0.966 478 T HN 0.506 nan 8.240 nan 0.000 0.540 479 P HA 0.173 nan 4.420 nan 0.000 0.263 479 P C -0.669 176.701 177.300 0.116 0.000 1.175 479 P CA 0.099 63.211 63.100 0.019 0.000 0.761 479 P CB 0.143 31.834 31.700 -0.016 0.000 0.794 480 F N -1.247 118.647 119.950 -0.094 0.000 2.662 480 F HA 0.624 5.146 4.527 -0.008 0.000 0.312 480 F C -0.839 174.925 175.800 -0.059 0.000 1.113 480 F CA -1.074 56.884 58.000 -0.069 0.000 0.951 480 F CB 0.607 39.562 39.000 -0.075 0.000 1.344 480 F HN -0.047 nan 8.300 nan 0.000 0.462 481 T N 3.119 117.722 114.554 0.082 0.000 2.743 481 T HA 0.453 4.798 4.350 -0.008 0.000 0.293 481 T C -0.849 173.922 174.700 0.119 0.000 0.945 481 T CA -0.200 61.898 62.100 -0.004 0.000 1.030 481 T CB 0.959 69.849 68.868 0.037 0.000 0.912 481 T HN 0.631 nan 8.240 nan 0.000 0.483 482 L N 5.351 126.571 121.223 -0.006 0.000 2.270 482 L HA 0.369 4.704 4.340 -0.008 0.000 0.286 482 L C 0.747 177.681 176.870 0.107 0.000 1.059 482 L CA -0.159 54.756 54.840 0.125 0.000 0.839 482 L CB -0.021 42.072 42.059 0.056 0.000 1.221 482 L HN 0.759 nan 8.230 nan 0.000 0.431 483 S N 3.782 119.550 115.700 0.113 0.000 2.596 483 S HA 0.612 5.077 4.470 -0.008 0.000 0.260 483 S C 0.555 175.204 174.600 0.081 0.000 1.336 483 S CA -0.416 57.828 58.200 0.073 0.000 0.993 483 S CB 0.678 63.919 63.200 0.069 0.000 0.923 483 S HN 0.969 nan 8.310 nan 0.000 0.567 484 A N 0.626 123.477 122.820 0.052 0.000 2.548 484 A HA 0.481 4.796 4.320 -0.008 0.000 0.247 484 A C 1.577 179.214 177.584 0.087 0.000 1.067 484 A CA 0.125 52.200 52.037 0.065 0.000 0.757 484 A CB -1.669 17.352 19.000 0.036 0.000 0.996 484 A HN 2.453 nan 8.150 nan 0.000 0.504 485 G N 1.462 110.332 108.800 0.117 0.000 2.168 485 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.263 485 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.263 485 G C 0.197 175.166 174.900 0.114 0.000 0.977 485 G CA 0.644 45.818 45.100 0.123 0.000 0.659 485 G HN 1.146 nan 8.290 nan 0.000 0.533 486 E N -0.061 120.207 120.200 0.114 0.000 2.384 486 E HA 0.442 4.787 4.350 -0.008 0.000 0.266 486 E C -0.099 176.552 176.600 0.085 0.000 1.012 486 E CA -0.300 56.157 56.400 0.095 0.000 0.901 486 E CB 0.732 30.501 29.700 0.114 0.000 0.967 486 E HN 0.183 nan 8.360 nan 0.000 0.435 487 V N 2.870 122.802 119.914 0.029 0.000 2.588 487 V HA 0.715 4.830 4.120 -0.008 0.000 0.304 487 V C -0.532 175.471 176.094 -0.151 0.000 1.042 487 V CA -0.613 61.670 62.300 -0.029 0.000 0.877 487 V CB 1.466 33.280 31.823 -0.015 0.000 0.996 487 V HN 0.800 nan 8.190 nan 0.000 0.425 488 A N 3.937 126.555 122.820 -0.337 0.000 2.449 488 A HA 0.940 5.255 4.320 -0.008 0.000 0.302 488 A C -1.369 175.593 177.584 -1.036 0.000 1.048 488 A CA -0.604 51.020 52.037 -0.688 0.000 0.708 488 A CB 2.165 20.674 19.000 -0.818 0.000 1.274 488 A HN 0.700 nan 8.150 nan 0.000 0.410 489 V N 2.526 121.850 119.914 -0.983 0.000 2.531 489 V HA 0.568 4.684 4.120 -0.008 0.000 0.301 489 V C -1.077 174.602 176.094 -0.691 0.000 1.034 489 V CA -0.490 61.368 62.300 -0.737 0.000 0.865 489 V CB 1.400 33.007 31.823 -0.361 0.000 0.995 489 V HN 0.843 nan 8.190 nan 0.000 0.424 490 W N 3.892 125.123 121.300 -0.114 0.000 2.844 490 W HA 0.749 5.404 4.660 -0.008 0.000 0.340 490 W C -0.311 176.139 176.519 -0.115 0.000 1.093 490 W CA -0.628 56.658 57.345 -0.099 0.000 1.212 490 W CB 2.121 31.474 29.460 -0.178 0.000 1.422 490 W HN 0.700 nan 8.180 nan 0.000 0.515 491 Q N 1.220 121.130 119.800 0.183 0.000 2.462 491 Q HA 0.630 4.965 4.340 -0.008 0.000 0.285 491 Q C -2.353 173.806 176.000 0.264 0.000 1.035 491 Q CA -1.055 54.825 55.803 0.127 0.000 0.799 491 Q CB 3.428 32.211 28.738 0.074 0.000 1.452 491 Q HN 0.417 nan 8.270 nan 0.000 0.404 492 Y N 0.662 121.012 120.300 0.083 0.000 2.396 492 Y HA 0.564 5.109 4.550 -0.008 0.000 0.332 492 Y C -1.944 174.009 175.900 0.088 0.000 1.034 492 Y CA -0.710 57.475 58.100 0.141 0.000 1.057 492 Y CB 2.095 40.651 38.460 0.160 0.000 1.220 492 Y HN 0.593 nan 8.280 nan 0.000 0.440 493 V N 6.092 125.699 119.914 -0.512 0.000 2.384 493 V HA 0.368 4.483 4.120 -0.008 0.000 0.287 493 V C -0.251 175.483 176.094 -0.600 0.000 1.020 493 V CA -0.735 61.348 62.300 -0.362 0.000 0.850 493 V CB 1.402 33.109 31.823 -0.193 0.000 0.987 493 V HN 0.880 nan 8.190 nan 0.000 0.436 494 S N 3.104 118.635 115.700 -0.282 0.000 2.572 494 S HA 0.117 4.582 4.470 -0.008 0.000 0.279 494 S C 1.306 175.855 174.600 -0.086 0.000 1.341 494 S CA 0.102 58.236 58.200 -0.109 0.000 1.043 494 S CB 1.230 64.504 63.200 0.123 0.000 0.887 494 S HN 1.008 nan 8.310 nan 0.000 0.516 495 S N 0.833 116.515 115.700 -0.030 0.000 2.496 495 S HA 0.139 4.604 4.470 -0.008 0.000 0.224 495 S C 0.753 175.355 174.600 0.002 0.000 0.996 495 S CA 0.171 58.360 58.200 -0.020 0.000 0.927 495 S CB -0.705 62.496 63.200 0.001 0.000 0.774 495 S HN 1.231 nan 8.310 nan 0.000 0.524 496 S N 0.517 116.231 115.700 0.023 0.000 2.627 496 S HA 0.696 5.161 4.470 -0.008 0.000 0.283 496 S C -1.462 173.153 174.600 0.025 0.000 1.127 496 S CA -1.014 57.200 58.200 0.022 0.000 0.863 496 S CB 1.537 64.754 63.200 0.029 0.000 1.121 496 S HN 0.274 nan 8.310 nan 0.000 0.479 497 N N 0.409 119.118 118.700 0.014 0.000 2.324 497 N HA 0.376 5.111 4.740 -0.008 0.000 0.285 497 N C -1.204 174.308 175.510 0.004 0.000 1.076 497 N CA -0.530 52.520 53.050 -0.000 0.000 0.864 497 N CB 2.362 40.836 38.487 -0.022 0.000 1.632 497 N HN 0.638 nan 8.380 nan 0.000 0.478 498 S N 1.763 117.462 115.700 -0.002 0.000 2.589 498 S HA 0.267 4.732 4.470 -0.008 0.000 0.265 498 S C -2.217 172.395 174.600 0.021 0.000 1.342 498 S CA -0.653 57.557 58.200 0.016 0.000 1.005 498 S CB 0.286 63.489 63.200 0.005 0.000 0.909 498 S HN 0.403 nan 8.310 nan 0.000 0.555 499 P HA 0.219 nan 4.420 nan 0.000 0.267 499 P C -1.298 176.080 177.300 0.129 0.000 1.209 499 P CA 0.190 63.408 63.100 0.197 0.000 0.763 499 P CB 0.055 31.919 31.700 0.272 0.000 0.816 500 L N 4.500 125.805 121.223 0.136 0.000 2.470 500 L HA 0.478 4.814 4.340 -0.008 0.000 0.268 500 L C 0.206 177.257 176.870 0.302 0.000 0.964 500 L CA -0.690 54.152 54.840 0.003 0.000 0.839 500 L CB 2.108 43.834 42.059 -0.556 0.000 1.276 500 L HN 0.241 nan 8.230 nan 0.000 0.403 501 I N 2.041 122.794 120.570 0.306 0.000 2.325 501 I HA 0.284 4.449 4.170 -0.008 0.000 0.291 501 I C 1.088 177.405 176.117 0.333 0.000 1.019 501 I CA 0.119 61.600 61.300 0.302 0.000 1.302 501 I CB 1.617 39.697 38.000 0.135 0.000 1.401 501 I HN 0.846 nan 8.210 nan 0.000 0.485 502 G N 4.969 113.769 108.800 0.000 0.000 2.762 502 G HA2 0.030 3.985 3.960 -0.008 0.000 0.209 502 G HA3 0.030 3.985 3.960 -0.008 0.000 0.209 502 G C 0.367 175.084 174.900 -0.305 0.000 1.134 502 G CA 0.295 45.162 45.100 -0.389 0.000 0.781 502 G HN 0.624 nan 8.290 nan 0.000 0.528 503 H N -0.979 117.724 119.070 -0.611 0.000 3.112 503 H HA 0.461 5.012 4.556 -0.008 0.000 0.347 503 H C -2.076 172.765 175.328 -0.811 0.000 1.188 503 H CA -0.279 55.399 56.048 -0.618 0.000 1.240 503 H CB 2.317 31.926 29.762 -0.255 0.000 1.920 503 H HN -0.115 nan 8.280 nan 0.000 0.535 504 V N 2.789 121.861 119.914 -1.402 0.000 2.638 504 V HA 0.686 4.801 4.120 -0.008 0.000 0.306 504 V C 0.187 175.932 176.094 -0.580 0.000 1.052 504 V CA -0.247 61.596 62.300 -0.762 0.000 0.885 504 V CB 1.758 33.196 31.823 -0.642 0.000 0.999 504 V HN 0.876 nan 8.190 nan 0.000 0.424 505 G N 4.454 113.148 108.800 -0.177 0.000 2.706 505 G HA2 0.759 4.714 3.960 -0.008 0.000 0.297 505 G HA3 0.759 4.714 3.960 -0.008 0.000 0.297 505 G C -3.318 171.581 174.900 -0.001 0.000 1.403 505 G CA -1.308 43.779 45.100 -0.021 0.000 0.954 505 G HN 0.483 nan 8.290 nan 0.000 0.500 506 P HA 0.172 nan 4.420 nan 0.000 0.274 506 P C 0.930 178.160 177.300 -0.116 0.000 1.256 506 P CA 0.004 63.079 63.100 -0.042 0.000 0.795 506 P CB 0.988 32.668 31.700 -0.034 0.000 1.038 507 T N -4.054 110.376 114.554 -0.206 0.000 3.060 507 T HA 0.258 4.603 4.350 -0.008 0.000 0.249 507 T C 0.727 175.370 174.700 -0.095 0.000 1.079 507 T CA 0.131 62.066 62.100 -0.275 0.000 1.013 507 T CB -0.277 68.123 68.868 -0.780 0.000 0.975 507 T HN 0.353 nan 8.240 nan 0.000 0.518 508 M N 1.718 121.276 119.600 -0.069 0.000 2.142 508 M HA 0.545 5.020 4.480 -0.008 0.000 0.299 508 M C -1.109 175.181 176.300 -0.017 0.000 0.960 508 M CA -0.217 55.070 55.300 -0.022 0.000 0.920 508 M CB 1.988 34.561 32.600 -0.046 0.000 1.541 508 M HN 0.183 nan 8.290 nan 0.000 0.429 509 T N 3.336 117.899 114.554 0.014 0.000 2.647 509 T HA 0.754 5.099 4.350 -0.008 0.000 0.295 509 T C -2.027 172.676 174.700 0.006 0.000 1.126 509 T CA -0.601 61.504 62.100 0.009 0.000 1.040 509 T CB 1.690 70.577 68.868 0.033 0.000 1.472 509 T HN 0.832 nan 8.240 nan 0.000 0.500 510 K N -0.053 120.338 120.400 -0.016 0.000 2.578 510 K HA 0.770 5.085 4.320 -0.008 0.000 0.287 510 K C -0.946 175.609 176.600 -0.075 0.000 1.010 510 K CA -1.049 55.217 56.287 -0.035 0.000 0.889 510 K CB 1.079 33.564 32.500 -0.025 0.000 1.514 510 K HN 0.761 nan 8.250 nan 0.000 0.424 511 A N 0.282 123.044 122.820 -0.097 0.000 2.584 511 A HA 0.379 4.694 4.320 -0.008 0.000 0.239 511 A C 1.332 178.856 177.584 -0.100 0.000 1.043 511 A CA 1.474 53.432 52.037 -0.132 0.000 0.756 511 A CB -1.386 17.544 19.000 -0.116 0.000 0.963 511 A HN 1.640 nan 8.150 nan 0.000 0.511 512 G N 1.350 110.081 108.800 -0.114 0.000 2.241 512 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.244 512 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.244 512 G C 0.349 175.212 174.900 -0.062 0.000 0.998 512 G CA 0.620 45.672 45.100 -0.081 0.000 0.621 512 G HN 0.957 nan 8.290 nan 0.000 0.519 513 Q N 0.403 120.168 119.800 -0.059 0.000 2.318 513 Q HA 0.566 4.901 4.340 -0.008 0.000 0.222 513 Q C -0.225 175.760 176.000 -0.025 0.000 1.003 513 Q CA 0.340 56.120 55.803 -0.039 0.000 0.936 513 Q CB 0.756 29.475 28.738 -0.031 0.000 1.204 513 Q HN 0.223 nan 8.270 nan 0.000 0.524 514 T N 1.825 116.372 114.554 -0.012 0.000 2.794 514 T HA 0.546 4.891 4.350 -0.008 0.000 0.280 514 T C -0.179 174.532 174.700 0.019 0.000 0.987 514 T CA -0.567 61.537 62.100 0.006 0.000 0.993 514 T CB 0.319 69.185 68.868 -0.005 0.000 0.939 514 T HN 0.444 nan 8.240 nan 0.000 0.449 515 I N -0.222 120.375 120.570 0.044 0.000 2.750 515 I HA 0.758 4.923 4.170 -0.008 0.000 0.308 515 I C -0.496 175.612 176.117 -0.015 0.000 1.016 515 I CA -0.772 60.541 61.300 0.022 0.000 1.098 515 I CB 2.148 40.173 38.000 0.042 0.000 1.279 515 I HN 0.329 nan 8.210 nan 0.000 0.454 516 T N 5.813 120.345 114.554 -0.036 0.000 2.770 516 T HA 0.586 4.931 4.350 -0.008 0.000 0.283 516 T C -0.201 174.439 174.700 -0.100 0.000 0.988 516 T CA -0.197 61.872 62.100 -0.053 0.000 0.957 516 T CB 0.888 69.746 68.868 -0.017 0.000 0.930 516 T HN 0.378 nan 8.240 nan 0.000 0.443 517 I N 3.635 124.115 120.570 -0.149 0.000 2.330 517 I HA 0.368 4.533 4.170 -0.008 0.000 0.289 517 I C -0.313 175.767 176.117 -0.061 0.000 1.001 517 I CA -0.697 60.479 61.300 -0.207 0.000 1.193 517 I CB 1.176 38.959 38.000 -0.361 0.000 1.345 517 I HN 0.451 nan 8.210 nan 0.000 0.461 518 D N 4.691 125.062 120.400 -0.048 0.000 2.342 518 D HA 0.773 5.408 4.640 -0.008 0.000 0.243 518 D C 0.226 176.455 176.300 -0.118 0.000 1.019 518 D CA -0.041 53.947 54.000 -0.020 0.000 0.864 518 D CB 2.580 43.329 40.800 -0.085 0.000 1.315 518 D HN 0.771 nan 8.370 nan 0.000 0.468 519 G N 0.785 109.468 108.800 -0.195 0.000 2.566 519 G HA2 0.228 4.183 3.960 -0.008 0.000 0.138 519 G HA3 0.228 4.183 3.960 -0.008 0.000 0.138 519 G C -1.265 173.401 174.900 -0.389 0.000 1.133 519 G CA -0.569 44.386 45.100 -0.242 0.000 1.037 519 G HN 0.312 nan 8.290 nan 0.000 0.491 520 R N -0.772 119.456 120.500 -0.455 0.000 2.774 520 R HA 0.624 4.959 4.340 -0.008 0.000 0.272 520 R C 0.536 176.520 176.300 -0.527 0.000 1.000 520 R CA -0.069 55.775 56.100 -0.426 0.000 0.906 520 R CB 1.189 31.478 30.300 -0.017 0.000 1.227 520 R HN 2.227 nan 8.270 nan 0.000 0.468 521 G N 0.874 109.487 108.800 -0.311 0.000 2.143 521 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.248 521 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.248 521 G C 0.224 175.196 174.900 0.121 0.000 0.991 521 G CA 0.298 45.355 45.100 -0.073 0.000 0.689 521 G HN 0.428 nan 8.290 nan 0.000 0.522 522 F N 1.005 120.988 119.950 0.055 0.000 2.558 522 F HA 0.392 4.914 4.527 -0.008 0.000 0.298 522 F C 2.034 178.065 175.800 0.385 0.000 1.119 522 F CA 0.837 58.910 58.000 0.122 0.000 1.451 522 F CB -0.822 38.046 39.000 -0.220 0.000 1.091 522 F HN 1.146 nan 8.300 nan 0.000 0.563 523 G N 0.121 109.162 108.800 0.402 0.000 2.795 523 G HA2 -0.211 3.744 3.960 -0.008 0.000 0.664 523 G HA3 -0.211 3.744 3.960 -0.008 0.000 0.664 523 G C 0.741 175.904 174.900 0.438 0.000 1.381 523 G CA 0.018 45.325 45.100 0.345 0.000 0.853 523 G HN 0.399 nan 8.290 nan 0.000 0.545 524 T N -3.234 111.480 114.554 0.266 0.000 3.057 524 T HA 0.366 4.711 4.350 -0.008 0.000 0.254 524 T C 1.350 176.155 174.700 0.175 0.000 1.094 524 T CA 1.647 63.895 62.100 0.247 0.000 1.088 524 T CB -0.166 68.779 68.868 0.129 0.000 0.934 524 T HN 1.878 nan 8.240 nan 0.000 0.497 525 T N 0.902 115.467 114.554 0.019 0.000 2.845 525 T HA 0.533 4.878 4.350 -0.008 0.000 0.288 525 T C 0.085 174.396 174.700 -0.648 0.000 0.980 525 T CA -0.673 61.315 62.100 -0.186 0.000 1.071 525 T CB 1.467 70.253 68.868 -0.136 0.000 0.941 525 T HN 0.127 nan 8.240 nan 0.000 0.487 526 S N 2.047 117.322 115.700 -0.709 0.000 2.546 526 S HA 0.461 4.926 4.470 -0.008 0.000 0.290 526 S C 0.945 174.837 174.600 -1.180 0.000 1.290 526 S CA 0.130 57.627 58.200 -1.172 0.000 1.069 526 S CB -0.457 62.471 63.200 -0.454 0.000 0.846 526 S HN 1.017 nan 8.310 nan 0.000 0.495 527 G N 2.788 110.439 108.800 -1.915 0.000 3.414 527 G HA2 0.477 4.432 3.960 -0.008 0.000 0.189 527 G HA3 0.477 4.432 3.960 -0.008 0.000 0.189 527 G C -0.862 173.788 174.900 -0.417 0.000 1.329 527 G CA -0.239 44.317 45.100 -0.907 0.000 0.851 527 G HN 0.670 nan 8.290 nan 0.000 0.671 528 Q N -0.923 118.859 119.800 -0.029 0.000 2.359 528 Q HA 0.589 4.924 4.340 -0.008 0.000 0.274 528 Q C -1.871 174.262 176.000 0.222 0.000 1.074 528 Q CA -0.565 55.304 55.803 0.110 0.000 0.810 528 Q CB 2.896 31.662 28.738 0.046 0.000 1.342 528 Q HN 0.279 nan 8.270 nan 0.000 0.427 529 V N 4.572 124.594 119.914 0.180 0.000 2.487 529 V HA 0.478 4.593 4.120 -0.008 0.000 0.298 529 V C -0.645 175.511 176.094 0.103 0.000 1.028 529 V CA -0.621 61.726 62.300 0.079 0.000 0.860 529 V CB 1.602 33.444 31.823 0.032 0.000 0.991 529 V HN 0.694 nan 8.190 nan 0.000 0.427 530 L N 4.876 126.110 121.223 0.019 0.000 2.322 530 L HA 0.583 4.918 4.340 -0.008 0.000 0.281 530 L C -1.093 175.779 176.870 0.004 0.000 1.014 530 L CA -0.378 54.517 54.840 0.091 0.000 0.815 530 L CB 1.677 43.778 42.059 0.071 0.000 1.247 530 L HN 0.475 nan 8.230 nan 0.000 0.421 531 F N 2.361 122.314 119.950 0.006 0.000 2.303 531 F HA 0.497 5.019 4.527 -0.008 0.000 0.368 531 F C 1.191 177.073 175.800 0.136 0.000 1.105 531 F CA 0.114 58.123 58.000 0.014 0.000 1.153 531 F CB 0.714 39.605 39.000 -0.182 0.000 1.362 531 F HN 0.782 nan 8.300 nan 0.000 0.511 532 G N 2.185 111.185 108.800 0.333 0.000 2.675 532 G HA2 -0.346 3.609 3.960 -0.008 0.000 0.312 532 G HA3 -0.346 3.609 3.960 -0.008 0.000 0.312 532 G C 1.117 176.123 174.900 0.177 0.000 1.186 532 G CA 0.539 45.808 45.100 0.282 0.000 0.965 532 G HN 0.473 nan 8.290 nan 0.000 0.548 533 S N 0.834 116.637 115.700 0.173 0.000 2.603 533 S HA 0.418 4.883 4.470 -0.008 0.000 0.232 533 S C 0.325 174.990 174.600 0.109 0.000 1.016 533 S CA 0.863 59.133 58.200 0.116 0.000 0.976 533 S CB 0.773 64.028 63.200 0.092 0.000 0.921 533 S HN 0.780 nan 8.310 nan 0.000 0.516 534 T N 3.004 117.638 114.554 0.133 0.000 2.767 534 T HA 0.613 4.958 4.350 -0.008 0.000 0.284 534 T C 0.112 174.889 174.700 0.129 0.000 0.973 534 T CA -0.389 61.764 62.100 0.090 0.000 0.996 534 T CB 1.396 70.281 68.868 0.028 0.000 0.927 534 T HN 0.256 nan 8.240 nan 0.000 0.456 535 A N 3.030 125.903 122.820 0.088 0.000 2.425 535 A HA 0.663 4.978 4.320 -0.008 0.000 0.249 535 A C 0.901 178.535 177.584 0.083 0.000 1.084 535 A CA -0.359 51.745 52.037 0.112 0.000 0.781 535 A CB 0.078 19.118 19.000 0.066 0.000 1.019 535 A HN 0.937 nan 8.150 nan 0.000 0.490 536 G N 0.079 108.981 108.800 0.170 0.000 2.511 536 G HA2 0.526 4.481 3.960 -0.008 0.000 0.316 536 G HA3 0.526 4.481 3.960 -0.008 0.000 0.316 536 G C -0.317 174.622 174.900 0.065 0.000 1.210 536 G CA -0.344 44.798 45.100 0.069 0.000 0.969 536 G HN 0.679 nan 8.290 nan 0.000 0.492 537 T N 1.790 116.357 114.554 0.022 0.000 2.743 537 T HA 0.282 4.627 4.350 -0.008 0.000 0.293 537 T C 0.485 175.224 174.700 0.064 0.000 0.945 537 T CA -0.277 61.840 62.100 0.028 0.000 1.030 537 T CB 0.717 69.582 68.868 -0.006 0.000 0.912 537 T HN 0.163 nan 8.240 nan 0.000 0.483 538 I N 4.594 125.217 120.570 0.088 0.000 2.598 538 I HA 0.024 4.189 4.170 -0.008 0.000 0.284 538 I C 1.413 177.585 176.117 0.091 0.000 1.140 538 I CA 0.215 61.594 61.300 0.131 0.000 1.420 538 I CB 0.569 38.684 38.000 0.192 0.000 1.387 538 I HN 0.459 nan 8.210 nan 0.000 0.553 539 V N 4.933 124.898 119.914 0.085 0.000 2.492 539 V HA 0.027 4.142 4.120 -0.008 0.000 0.241 539 V C 0.837 176.975 176.094 0.072 0.000 1.041 539 V CA 1.175 63.509 62.300 0.056 0.000 1.057 539 V CB 0.166 32.007 31.823 0.031 0.000 0.711 539 V HN 0.919 nan 8.190 nan 0.000 0.468 540 S N -1.785 113.973 115.700 0.096 0.000 2.550 540 S HA 0.556 5.021 4.470 -0.008 0.000 0.270 540 S C -1.910 172.806 174.600 0.193 0.000 1.145 540 S CA -0.658 57.615 58.200 0.121 0.000 0.852 540 S CB 2.505 65.743 63.200 0.064 0.000 1.119 540 S HN 0.320 nan 8.310 nan 0.000 0.465 541 W N 2.306 123.617 121.300 0.019 0.000 2.900 541 W HA 0.557 5.212 4.660 -0.008 0.000 0.336 541 W C -1.962 174.591 176.519 0.058 0.000 1.064 541 W CA -0.316 57.052 57.345 0.038 0.000 1.237 541 W CB 1.825 31.300 29.460 0.026 0.000 1.391 541 W HN 0.932 nan 8.180 nan 0.000 0.468 542 D N 2.153 122.575 120.400 0.037 0.000 2.596 542 D HA 0.001 4.636 4.640 -0.008 0.000 0.262 542 D C 0.101 176.430 176.300 0.049 0.000 1.210 542 D CA -0.382 53.686 54.000 0.114 0.000 0.873 542 D CB 2.177 43.008 40.800 0.051 0.000 1.408 542 D HN 0.353 nan 8.370 nan 0.000 0.441 543 D N -0.492 119.952 120.400 0.072 0.000 2.221 543 D HA -0.147 4.488 4.640 -0.008 0.000 0.204 543 D C 1.618 177.742 176.300 -0.293 0.000 0.982 543 D CA 1.865 55.861 54.000 -0.007 0.000 0.857 543 D CB 0.374 41.169 40.800 -0.009 0.000 0.934 543 D HN 0.389 nan 8.370 nan 0.000 0.475 544 T N -3.657 110.768 114.554 -0.214 0.000 3.010 544 T HA 0.190 4.535 4.350 -0.008 0.000 0.257 544 T C 0.383 175.012 174.700 -0.118 0.000 1.020 544 T CA -0.518 61.395 62.100 -0.311 0.000 0.938 544 T CB 0.404 69.179 68.868 -0.156 0.000 1.049 544 T HN 0.114 nan 8.240 nan 0.000 0.522 545 E N 0.417 120.641 120.200 0.040 0.000 2.343 545 E HA 0.537 4.882 4.350 -0.008 0.000 0.286 545 E C -2.083 174.467 176.600 -0.083 0.000 0.915 545 E CA -0.734 55.696 56.400 0.051 0.000 0.784 545 E CB 2.414 32.103 29.700 -0.019 0.000 1.251 545 E HN 0.088 nan 8.360 nan 0.000 0.407 546 V N 4.179 123.963 119.914 -0.216 0.000 2.540 546 V HA 0.471 4.586 4.120 -0.008 0.000 0.302 546 V C -0.522 175.458 176.094 -0.189 0.000 1.035 546 V CA -0.825 61.253 62.300 -0.369 0.000 0.873 546 V CB 1.924 33.247 31.823 -0.833 0.000 0.992 546 V HN 0.590 nan 8.190 nan 0.000 0.428 547 K N 2.845 123.195 120.400 -0.084 0.000 2.221 547 K HA 0.815 5.130 4.320 -0.008 0.000 0.258 547 K C -1.350 175.258 176.600 0.014 0.000 0.944 547 K CA -0.656 55.612 56.287 -0.032 0.000 0.823 547 K CB 2.493 34.986 32.500 -0.012 0.000 1.113 547 K HN 0.419 nan 8.250 nan 0.000 0.431 548 V N 2.919 122.854 119.914 0.034 0.000 2.808 548 V HA 0.304 4.419 4.120 -0.008 0.000 0.308 548 V C -1.418 174.732 176.094 0.093 0.000 1.099 548 V CA -0.947 61.408 62.300 0.091 0.000 0.920 548 V CB 1.993 33.904 31.823 0.147 0.000 1.014 548 V HN 0.603 nan 8.190 nan 0.000 0.425 549 K N 4.141 124.571 120.400 0.049 0.000 2.298 549 K HA 0.404 4.719 4.320 -0.008 0.000 0.280 549 K C -0.533 176.002 176.600 -0.110 0.000 1.032 549 K CA -0.252 56.025 56.287 -0.017 0.000 0.958 549 K CB 1.679 34.155 32.500 -0.039 0.000 0.978 549 K HN 0.552 nan 8.250 nan 0.000 0.472 550 V N 6.480 126.279 119.914 -0.192 0.000 2.479 550 V HA 0.058 4.173 4.120 -0.008 0.000 0.281 550 V C -1.545 174.244 176.094 -0.508 0.000 1.031 550 V CA -1.174 60.818 62.300 -0.514 0.000 1.038 550 V CB 0.553 32.190 31.823 -0.310 0.000 0.981 550 V HN 0.675 nan 8.190 nan 0.000 0.478 551 P HA 0.177 nan 4.420 nan 0.000 0.274 551 P C -0.166 176.922 177.300 -0.353 0.000 1.256 551 P CA -0.512 62.329 63.100 -0.433 0.000 0.795 551 P CB 0.722 32.170 31.700 -0.420 0.000 1.038 552 S N -0.167 115.401 115.700 -0.220 0.000 3.697 552 S HA 0.188 4.653 4.470 -0.008 0.000 0.207 552 S C 0.699 175.218 174.600 -0.135 0.000 1.459 552 S CA -0.640 57.468 58.200 -0.154 0.000 1.122 552 S CB -1.444 61.698 63.200 -0.097 0.000 1.311 552 S HN 0.301 nan 8.310 nan 0.000 0.487 553 V N 0.059 119.849 119.914 -0.206 0.000 3.133 553 V HA 0.463 4.578 4.120 -0.008 0.000 0.305 553 V C 0.788 176.869 176.094 -0.021 0.000 1.084 553 V CA -1.133 61.075 62.300 -0.152 0.000 1.089 553 V CB -0.077 31.494 31.823 -0.419 0.000 1.073 553 V HN 0.541 nan 8.190 nan 0.000 0.477 554 T N 0.899 115.517 114.554 0.106 0.000 2.871 554 T HA 0.246 4.592 4.350 -0.008 0.000 0.296 554 T C -2.281 172.550 174.700 0.219 0.000 0.998 554 T CA -0.711 61.476 62.100 0.144 0.000 1.162 554 T CB -0.074 68.885 68.868 0.152 0.000 0.947 554 T HN 0.790 nan 8.240 nan 0.000 0.536 555 P HA 0.439 nan 4.420 nan 0.000 0.264 555 P C 0.679 178.093 177.300 0.191 0.000 1.183 555 P CA 0.675 63.870 63.100 0.158 0.000 0.763 555 P CB 0.306 32.057 31.700 0.086 0.000 0.807 556 G N 1.279 110.218 108.800 0.232 0.000 2.356 556 G HA2 0.097 4.052 3.960 -0.008 0.000 0.288 556 G HA3 0.097 4.052 3.960 -0.008 0.000 0.288 556 G C -1.656 173.340 174.900 0.159 0.000 1.302 556 G CA -0.894 44.283 45.100 0.128 0.000 0.887 556 G HN 0.368 nan 8.290 nan 0.000 0.521 557 K N -0.241 120.147 120.400 -0.020 0.000 2.205 557 K HA 0.595 4.910 4.320 -0.008 0.000 0.279 557 K C -1.387 175.092 176.600 -0.202 0.000 1.027 557 K CA -0.213 56.087 56.287 0.022 0.000 0.932 557 K CB 1.270 33.778 32.500 0.012 0.000 1.032 557 K HN 0.425 nan 8.250 nan 0.000 0.466 558 Y N 0.692 121.060 120.300 0.114 0.000 2.512 558 Y HA 0.248 4.793 4.550 -0.008 0.000 0.348 558 Y C -0.133 175.814 175.900 0.080 0.000 0.990 558 Y CA -1.175 56.993 58.100 0.115 0.000 1.033 558 Y CB 1.747 40.324 38.460 0.196 0.000 1.259 558 Y HN 0.504 nan 8.280 nan 0.000 0.461 559 N N 3.012 121.820 118.700 0.179 0.000 2.426 559 N HA 0.335 5.070 4.740 -0.008 0.000 0.275 559 N C -0.966 174.580 175.510 0.061 0.000 1.019 559 N CA -0.356 52.755 53.050 0.102 0.000 0.941 559 N CB 1.181 39.701 38.487 0.055 0.000 1.123 559 N HN 0.408 nan 8.380 nan 0.000 0.486 560 I N 1.327 121.899 120.570 0.004 0.000 2.365 560 I HA 0.267 4.432 4.170 -0.008 0.000 0.291 560 I C 0.836 176.907 176.117 -0.076 0.000 1.004 560 I CA -0.400 60.809 61.300 -0.150 0.000 1.311 560 I CB 0.383 38.232 38.000 -0.252 0.000 1.401 560 I HN 0.465 nan 8.210 nan 0.000 0.491 561 S N 6.880 122.519 115.700 -0.102 0.000 2.627 561 S HA 0.850 5.315 4.470 -0.008 0.000 0.283 561 S C -0.909 173.636 174.600 -0.092 0.000 1.127 561 S CA -0.860 57.304 58.200 -0.060 0.000 0.863 561 S CB 2.757 65.954 63.200 -0.005 0.000 1.121 561 S HN 0.559 nan 8.310 nan 0.000 0.479 562 L N 0.418 121.596 121.223 -0.076 0.000 2.401 562 L HA 0.711 5.046 4.340 -0.008 0.000 0.266 562 L C -1.495 175.402 176.870 0.044 0.000 0.991 562 L CA -0.582 54.213 54.840 -0.075 0.000 0.818 562 L CB 1.868 43.733 42.059 -0.323 0.000 1.321 562 L HN 0.835 nan 8.230 nan 0.000 0.413 563 K N 2.627 123.102 120.400 0.126 0.000 2.376 563 K HA 0.427 4.742 4.320 -0.008 0.000 0.257 563 K C -0.472 176.243 176.600 0.193 0.000 0.939 563 K CA -0.692 55.672 56.287 0.127 0.000 0.809 563 K CB 2.003 34.545 32.500 0.071 0.000 1.121 563 K HN 0.741 nan 8.250 nan 0.000 0.425 564 T N -1.347 113.319 114.554 0.186 0.000 2.766 564 T HA -0.024 4.321 4.350 -0.008 0.000 0.295 564 T C 1.526 176.224 174.700 -0.003 0.000 1.024 564 T CA -0.131 62.078 62.100 0.182 0.000 1.018 564 T CB 1.026 70.009 68.868 0.192 0.000 1.002 564 T HN 0.574 nan 8.240 nan 0.000 0.532 565 S N 0.085 115.726 115.700 -0.099 0.000 2.442 565 S HA -0.130 4.335 4.470 -0.008 0.000 0.236 565 S C 1.968 176.530 174.600 -0.063 0.000 1.007 565 S CA 0.945 59.059 58.200 -0.145 0.000 0.965 565 S CB -1.013 62.075 63.200 -0.187 0.000 0.773 565 S HN 0.993 nan 8.310 nan 0.000 0.504 566 S N -0.084 115.606 115.700 -0.017 0.000 2.548 566 S HA 0.498 4.963 4.470 -0.008 0.000 0.215 566 S C 1.501 176.106 174.600 0.008 0.000 0.976 566 S CA 0.372 58.571 58.200 -0.002 0.000 0.908 566 S CB -0.237 62.972 63.200 0.014 0.000 0.781 566 S HN 1.473 nan 8.310 nan 0.000 0.519 567 G N 0.598 109.407 108.800 0.014 0.000 2.159 567 G HA2 -0.032 3.923 3.960 -0.008 0.000 0.227 567 G HA3 -0.032 3.923 3.960 -0.008 0.000 0.227 567 G C 0.185 175.107 174.900 0.036 0.000 0.986 567 G CA -0.245 44.867 45.100 0.020 0.000 0.651 567 G HN 1.220 nan 8.290 nan 0.000 0.523 568 A N 0.496 123.347 122.820 0.052 0.000 2.450 568 A HA 0.673 4.988 4.320 -0.008 0.000 0.255 568 A C 0.645 178.273 177.584 0.074 0.000 1.096 568 A CA 1.124 53.197 52.037 0.060 0.000 0.778 568 A CB 0.388 19.430 19.000 0.070 0.000 1.031 568 A HN 0.761 nan 8.150 nan 0.000 0.494 569 T N 2.298 116.887 114.554 0.058 0.000 2.824 569 T HA 0.502 4.847 4.350 -0.008 0.000 0.280 569 T C 0.782 175.516 174.700 0.056 0.000 0.995 569 T CA -0.044 62.090 62.100 0.056 0.000 1.009 569 T CB 1.191 70.084 68.868 0.041 0.000 0.955 569 T HN 0.961 nan 8.240 nan 0.000 0.452 570 S N 3.379 119.116 115.700 0.060 0.000 2.634 570 S HA 0.250 4.715 4.470 -0.008 0.000 0.261 570 S C 0.532 175.158 174.600 0.043 0.000 1.271 570 S CA -1.011 57.227 58.200 0.063 0.000 0.985 570 S CB 0.158 63.403 63.200 0.075 0.000 0.968 570 S HN 0.795 nan 8.310 nan 0.000 0.568 571 N N 0.349 119.075 118.700 0.043 0.000 2.297 571 N HA 0.091 4.826 4.740 -0.008 0.000 0.232 571 N C -0.054 175.493 175.510 0.062 0.000 1.311 571 N CA 0.049 53.127 53.050 0.046 0.000 0.897 571 N CB -0.533 37.985 38.487 0.051 0.000 1.137 571 N HN 0.867 nan 8.380 nan 0.000 0.449 572 T N -2.854 111.736 114.554 0.059 0.000 2.875 572 T HA 0.306 4.651 4.350 -0.008 0.000 0.284 572 T C -0.806 173.962 174.700 0.112 0.000 0.995 572 T CA -0.735 61.405 62.100 0.067 0.000 1.060 572 T CB 0.502 69.393 68.868 0.039 0.000 0.967 572 T HN 0.486 nan 8.240 nan 0.000 0.476 573 Y N 3.202 123.501 120.300 -0.002 0.000 2.356 573 Y HA 0.432 4.977 4.550 -0.008 0.000 0.334 573 Y C -0.237 175.685 175.900 0.036 0.000 0.958 573 Y CA -0.955 57.158 58.100 0.022 0.000 1.196 573 Y CB 0.739 39.197 38.460 -0.003 0.000 1.137 573 Y HN 0.703 nan 8.280 nan 0.000 0.485 574 N N 4.193 122.830 118.700 -0.105 0.000 2.493 574 N HA 0.226 4.961 4.740 -0.008 0.000 0.275 574 N C -0.387 175.161 175.510 0.064 0.000 1.186 574 N CA -0.145 52.889 53.050 -0.027 0.000 0.978 574 N CB 0.427 38.854 38.487 -0.100 0.000 1.184 574 N HN 0.697 nan 8.380 nan 0.000 0.487 575 N N -0.559 118.195 118.700 0.090 0.000 2.815 575 N HA -0.146 4.589 4.740 -0.008 0.000 0.249 575 N C -0.990 174.720 175.510 0.333 0.000 1.114 575 N CA 0.362 53.493 53.050 0.136 0.000 0.717 575 N CB -1.011 37.457 38.487 -0.032 0.000 1.074 575 N HN 0.409 nan 8.380 nan 0.000 0.555 576 I N 1.275 122.026 120.570 0.302 0.000 2.452 576 I HA 0.068 4.233 4.170 -0.008 0.000 0.287 576 I C 1.007 177.279 176.117 0.260 0.000 1.079 576 I CA -0.110 61.350 61.300 0.266 0.000 1.387 576 I CB 0.282 38.404 38.000 0.203 0.000 1.404 576 I HN 0.038 nan 8.210 nan 0.000 0.522 577 N N 7.469 126.290 118.700 0.203 0.000 2.414 577 N HA 0.345 5.080 4.740 -0.008 0.000 0.256 577 N C -0.694 174.913 175.510 0.161 0.000 1.029 577 N CA -0.242 52.914 53.050 0.177 0.000 0.948 577 N CB 0.639 39.203 38.487 0.129 0.000 1.102 577 N HN 0.401 nan 8.380 nan 0.000 0.496 578 I N 4.770 125.463 120.570 0.204 0.000 2.307 578 I HA 0.206 4.371 4.170 -0.008 0.000 0.289 578 I C 0.314 176.493 176.117 0.103 0.000 1.021 578 I CA -0.631 60.753 61.300 0.140 0.000 1.224 578 I CB 0.696 38.774 38.000 0.131 0.000 1.376 578 I HN 0.287 nan 8.210 nan 0.000 0.470 579 L N 5.124 126.381 121.223 0.058 0.000 2.475 579 L HA 0.233 4.568 4.340 -0.008 0.000 0.253 579 L C 1.513 178.402 176.870 0.032 0.000 1.198 579 L CA -0.129 54.737 54.840 0.043 0.000 0.814 579 L CB 0.491 42.563 42.059 0.022 0.000 1.134 579 L HN 0.547 nan 8.230 nan 0.000 0.478 580 T N -0.466 114.106 114.554 0.031 0.000 3.014 580 T HA 0.190 4.535 4.350 -0.008 0.000 0.263 580 T C 0.502 175.210 174.700 0.013 0.000 1.078 580 T CA 0.786 62.901 62.100 0.025 0.000 1.135 580 T CB 0.197 69.083 68.868 0.030 0.000 0.895 580 T HN 0.852 nan 8.240 nan 0.000 0.480 581 G N 0.455 109.261 108.800 0.010 0.000 2.430 581 G HA2 0.343 4.298 3.960 -0.008 0.000 0.300 581 G HA3 0.343 4.298 3.960 -0.008 0.000 0.300 581 G C -1.823 173.076 174.900 -0.002 0.000 1.330 581 G CA -1.044 44.057 45.100 0.002 0.000 0.813 581 G HN -0.024 nan 8.290 nan 0.000 0.487 582 N N 1.073 119.769 118.700 -0.006 0.000 2.407 582 N HA 0.168 4.903 4.740 -0.008 0.000 0.250 582 N C 0.057 175.564 175.510 -0.005 0.000 1.236 582 N CA 0.155 53.198 53.050 -0.012 0.000 0.879 582 N CB 0.608 39.088 38.487 -0.011 0.000 1.088 582 N HN 0.399 nan 8.380 nan 0.000 0.450 583 Q N 1.221 121.010 119.800 -0.017 0.000 2.227 583 Q HA 0.486 4.821 4.340 -0.008 0.000 0.245 583 Q C -0.078 175.925 176.000 0.005 0.000 0.926 583 Q CA -0.251 55.548 55.803 -0.007 0.000 0.895 583 Q CB 1.769 30.486 28.738 -0.035 0.000 1.230 583 Q HN 0.427 nan 8.270 nan 0.000 0.450 584 I N 0.459 121.052 120.570 0.039 0.000 2.686 584 I HA 0.168 4.334 4.170 -0.008 0.000 0.295 584 I C -0.513 175.667 176.117 0.106 0.000 1.114 584 I CA -0.784 60.558 61.300 0.069 0.000 1.038 584 I CB 1.941 39.989 38.000 0.082 0.000 1.238 584 I HN 0.593 nan 8.210 nan 0.000 0.420 585 C N 6.812 126.196 119.300 0.140 0.000 2.303 585 C HA 0.626 5.081 4.460 -0.008 0.000 0.341 585 C C 0.135 175.251 174.990 0.210 0.000 1.244 585 C CA -0.103 59.037 59.018 0.204 0.000 1.765 585 C CB -0.537 27.391 27.740 0.313 0.000 2.379 585 C HN 0.473 nan 8.230 nan 0.000 0.530 586 V N 7.649 127.689 119.914 0.211 0.000 2.417 586 V HA 0.466 4.581 4.120 -0.008 0.000 0.291 586 V C 0.220 176.399 176.094 0.141 0.000 1.024 586 V CA -0.568 61.795 62.300 0.105 0.000 0.861 586 V CB 1.556 33.359 31.823 -0.032 0.000 0.985 586 V HN 0.819 nan 8.190 nan 0.000 0.436 587 R N 3.943 124.491 120.500 0.081 0.000 2.216 587 R HA 0.395 4.730 4.340 -0.008 0.000 0.332 587 R C -1.333 174.975 176.300 0.014 0.000 1.056 587 R CA -0.268 55.939 56.100 0.179 0.000 0.901 587 R CB 0.284 30.713 30.300 0.216 0.000 1.039 587 R HN 0.502 nan 8.270 nan 0.000 0.456 588 F N 4.063 124.086 119.950 0.121 0.000 2.404 588 F HA 0.338 4.861 4.527 -0.007 0.000 0.345 588 F C -0.096 175.789 175.800 0.143 0.000 1.110 588 F CA -0.439 57.620 58.000 0.097 0.000 1.130 588 F CB 1.791 40.878 39.000 0.145 0.000 1.129 588 F HN 0.115 nan 8.300 nan 0.000 0.500 589 V N 4.514 124.525 119.914 0.161 0.000 2.588 589 V HA 0.520 4.635 4.120 -0.008 0.000 0.304 589 V C -0.996 175.003 176.094 -0.157 0.000 1.042 589 V CA -0.909 61.357 62.300 -0.057 0.000 0.877 589 V CB 1.999 33.627 31.823 -0.325 0.000 0.996 589 V HN 0.499 nan 8.190 nan 0.000 0.425 590 V N 5.362 125.099 119.914 -0.295 0.000 2.487 590 V HA 0.598 4.713 4.120 -0.008 0.000 0.298 590 V C -0.493 175.515 176.094 -0.144 0.000 1.028 590 V CA -0.441 61.622 62.300 -0.395 0.000 0.860 590 V CB 1.882 33.069 31.823 -1.060 0.000 0.991 590 V HN 0.935 nan 8.190 nan 0.000 0.427 591 N N 4.782 123.437 118.700 -0.074 0.000 2.495 591 N HA 0.408 5.143 4.740 -0.008 0.000 0.280 591 N C 0.042 175.579 175.510 0.044 0.000 1.168 591 N CA -0.204 52.834 53.050 -0.019 0.000 0.978 591 N CB 0.744 39.220 38.487 -0.019 0.000 1.191 591 N HN 0.767 nan 8.380 nan 0.000 0.497 592 N N -1.043 117.654 118.700 -0.004 0.000 2.758 592 N HA -0.179 4.556 4.740 -0.008 0.000 0.248 592 N C -1.024 174.444 175.510 -0.070 0.000 1.076 592 N CA 0.560 53.598 53.050 -0.019 0.000 0.696 592 N CB -1.362 37.158 38.487 0.056 0.000 0.979 592 N HN 0.638 nan 8.380 nan 0.000 0.550 593 A N 0.270 123.019 122.820 -0.119 0.000 2.690 593 A HA 0.499 4.814 4.320 -0.008 0.000 0.342 593 A C 0.657 178.108 177.584 -0.220 0.000 1.410 593 A CA -0.256 51.559 52.037 -0.369 0.000 0.958 593 A CB 0.224 19.017 19.000 -0.346 0.000 1.153 593 A HN 0.330 nan 8.150 nan 0.000 0.497 594 S N 1.658 117.192 115.700 -0.277 0.000 2.565 594 S HA 0.656 5.121 4.470 -0.008 0.000 0.276 594 S C 0.291 174.905 174.600 0.024 0.000 1.326 594 S CA 0.181 58.363 58.200 -0.030 0.000 1.045 594 S CB 0.862 64.044 63.200 -0.031 0.000 0.918 594 S HN 1.060 nan 8.310 nan 0.000 0.505 595 T N -1.157 113.567 114.554 0.284 0.000 2.906 595 T HA 0.698 5.043 4.350 -0.008 0.000 0.295 595 T C 0.208 174.990 174.700 0.138 0.000 1.075 595 T CA -0.620 61.573 62.100 0.155 0.000 1.005 595 T CB 0.815 69.812 68.868 0.214 0.000 1.136 595 T HN 1.214 nan 8.240 nan 0.000 0.498 596 V N -0.378 119.587 119.914 0.085 0.000 3.295 596 V HA 0.563 4.678 4.120 -0.008 0.000 0.308 596 V C 0.198 176.358 176.094 0.109 0.000 1.068 596 V CA -1.365 60.995 62.300 0.099 0.000 1.062 596 V CB 0.156 32.034 31.823 0.092 0.000 1.162 596 V HN 0.932 nan 8.190 nan 0.000 0.456 597 Y N 1.733 122.037 120.300 0.008 0.000 2.721 597 Y HA 0.414 4.959 4.550 -0.008 0.000 0.329 597 Y C 1.358 177.268 175.900 0.017 0.000 1.211 597 Y CA 1.320 59.420 58.100 -0.000 0.000 1.512 597 Y CB 0.023 38.480 38.460 -0.005 0.000 1.249 597 Y HN 1.528 nan 8.280 nan 0.000 0.549 598 G N 3.745 112.194 108.800 -0.585 0.000 2.176 598 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.253 598 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.253 598 G C 0.053 174.862 174.900 -0.151 0.000 0.979 598 G CA 0.224 45.039 45.100 -0.475 0.000 0.641 598 G HN 0.774 nan 8.290 nan 0.000 0.530 599 E N 0.633 120.796 120.200 -0.062 0.000 2.191 599 E HA 0.544 4.889 4.350 -0.008 0.000 0.278 599 E C -0.371 176.248 176.600 0.033 0.000 0.972 599 E CA -0.843 55.557 56.400 -0.001 0.000 0.804 599 E CB 0.530 30.234 29.700 0.006 0.000 1.110 599 E HN 0.283 nan 8.360 nan 0.000 0.394 600 N N 1.966 120.667 118.700 0.001 0.000 2.321 600 N HA 0.326 5.061 4.740 -0.008 0.000 0.290 600 N C -1.264 173.989 175.510 -0.428 0.000 1.212 600 N CA -0.560 52.384 53.050 -0.176 0.000 0.767 600 N CB 2.096 40.533 38.487 -0.083 0.000 1.494 600 N HN 0.172 nan 8.380 nan 0.000 0.479 601 V N 1.863 121.116 119.914 -1.102 0.000 2.481 601 V HA 0.424 4.540 4.120 -0.008 0.000 0.286 601 V C -0.935 174.845 176.094 -0.523 0.000 1.042 601 V CA -0.162 61.647 62.300 -0.818 0.000 0.928 601 V CB 0.238 31.220 31.823 -1.401 0.000 0.986 601 V HN 0.513 nan 8.190 nan 0.000 0.462 602 Y N 3.340 123.504 120.300 -0.227 0.000 2.605 602 Y HA 0.699 5.244 4.550 -0.008 0.000 0.343 602 Y C -0.362 175.486 175.900 -0.086 0.000 1.036 602 Y CA -1.136 56.845 58.100 -0.197 0.000 1.065 602 Y CB 1.870 40.189 38.460 -0.235 0.000 1.288 602 Y HN 0.514 nan 8.280 nan 0.000 0.481 603 L N 1.232 122.430 121.223 -0.042 0.000 2.317 603 L HA 0.819 5.154 4.340 -0.008 0.000 0.281 603 L C -0.417 176.277 176.870 -0.294 0.000 1.024 603 L CA 0.096 54.760 54.840 -0.294 0.000 0.810 603 L CB 1.706 43.506 42.059 -0.431 0.000 1.240 603 L HN 0.694 nan 8.230 nan 0.000 0.427 604 T N 2.916 117.276 114.554 -0.324 0.000 2.903 604 T HA 0.933 5.278 4.350 -0.008 0.000 0.299 604 T C -0.580 173.896 174.700 -0.372 0.000 1.093 604 T CA 0.052 62.001 62.100 -0.253 0.000 1.002 604 T CB 1.415 70.209 68.868 -0.124 0.000 1.127 604 T HN 1.083 nan 8.240 nan 0.000 0.488 605 G N 1.745 110.137 108.800 -0.679 0.000 2.488 605 G HA2 0.333 4.288 3.960 -0.008 0.000 0.301 605 G HA3 0.333 4.288 3.960 -0.008 0.000 0.301 605 G C -0.626 173.467 174.900 -1.345 0.000 1.339 605 G CA -0.389 44.015 45.100 -1.159 0.000 0.803 605 G HN 0.733 nan 8.290 nan 0.000 0.482 606 N N -0.769 117.354 118.700 -0.961 0.000 2.327 606 N HA 0.186 4.921 4.740 -0.008 0.000 0.231 606 N C 0.238 175.621 175.510 -0.212 0.000 1.130 606 N CA 0.363 53.060 53.050 -0.589 0.000 0.845 606 N CB 0.403 38.867 38.487 -0.038 0.000 1.073 606 N HN 0.963 nan 8.380 nan 0.000 0.496 607 V N -4.746 115.044 119.914 -0.207 0.000 3.074 607 V HA 0.817 4.932 4.120 -0.008 0.000 0.314 607 V C 1.306 177.354 176.094 -0.077 0.000 1.117 607 V CA -0.647 61.605 62.300 -0.081 0.000 1.014 607 V CB 1.034 32.841 31.823 -0.027 0.000 1.057 607 V HN -0.044 nan 8.190 nan 0.000 0.438 608 A N 0.226 123.036 122.820 -0.017 0.000 1.940 608 A HA -0.133 4.182 4.320 -0.008 0.000 0.219 608 A C 1.691 179.278 177.584 0.005 0.000 1.176 608 A CA 2.219 54.259 52.037 0.004 0.000 0.631 608 A CB -0.817 18.208 19.000 0.041 0.000 0.814 608 A HN 1.048 nan 8.150 nan 0.000 0.446 609 E N -0.427 119.779 120.200 0.011 0.000 2.333 609 E HA -0.033 4.312 4.350 -0.008 0.000 0.198 609 E C 1.216 177.816 176.600 -0.001 0.000 1.007 609 E CA 0.726 57.147 56.400 0.035 0.000 0.845 609 E CB -0.129 29.602 29.700 0.052 0.000 0.766 609 E HN 0.653 nan 8.360 nan 0.000 0.507 610 L N -1.515 119.661 121.223 -0.079 0.000 2.857 610 L HA 0.340 4.675 4.340 -0.008 0.000 0.249 610 L C 1.042 177.820 176.870 -0.153 0.000 1.172 610 L CA 0.179 54.923 54.840 -0.161 0.000 0.980 610 L CB 0.434 42.325 42.059 -0.281 0.000 1.299 610 L HN 0.282 nan 8.230 nan 0.000 0.535 611 G N 0.149 108.898 108.800 -0.085 0.000 2.157 611 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.248 611 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.248 611 G C 0.397 175.269 174.900 -0.048 0.000 0.979 611 G CA 0.044 45.115 45.100 -0.048 0.000 0.650 611 G HN 0.400 nan 8.290 nan 0.000 0.529 612 N N -1.082 117.539 118.700 -0.131 0.000 2.705 612 N HA -0.228 4.507 4.740 -0.008 0.000 0.255 612 N C 0.880 176.434 175.510 0.073 0.000 1.008 612 N CA 1.881 54.863 53.050 -0.114 0.000 0.742 612 N CB -1.707 36.787 38.487 0.011 0.000 0.906 612 N HN 1.310 nan 8.380 nan 0.000 0.541 613 W N -3.011 118.336 121.300 0.079 0.000 2.869 613 W HA -0.261 4.394 4.660 -0.008 0.000 0.285 613 W C 0.350 176.944 176.519 0.126 0.000 1.098 613 W CA 0.339 57.768 57.345 0.141 0.000 0.571 613 W CB -1.495 28.073 29.460 0.179 0.000 2.131 613 W HN 0.285 nan 8.180 nan 0.000 1.367 614 D N 0.976 121.503 120.400 0.212 0.000 2.359 614 D HA 0.152 4.787 4.640 -0.008 0.000 0.250 614 D C 1.517 177.856 176.300 0.064 0.000 1.264 614 D CA 1.177 55.256 54.000 0.132 0.000 0.911 614 D CB 0.951 41.794 40.800 0.071 0.000 1.056 614 D HN 0.143 nan 8.370 nan 0.000 0.499 615 T N -0.012 114.585 114.554 0.071 0.000 2.962 615 T HA -0.185 4.160 4.350 -0.008 0.000 0.270 615 T C 1.778 176.398 174.700 -0.133 0.000 1.088 615 T CA 1.202 63.263 62.100 -0.065 0.000 1.127 615 T CB -0.284 68.550 68.868 -0.057 0.000 0.883 615 T HN 0.287 nan 8.240 nan 0.000 0.493 616 S N 1.194 116.853 115.700 -0.069 0.000 2.515 616 S HA 0.095 4.560 4.470 -0.008 0.000 0.231 616 S C 1.417 175.971 174.600 -0.078 0.000 0.987 616 S CA 0.074 58.223 58.200 -0.086 0.000 0.936 616 S CB -0.332 62.843 63.200 -0.041 0.000 0.766 616 S HN 0.642 nan 8.310 nan 0.000 0.528 617 K N 1.142 121.510 120.400 -0.053 0.000 2.646 617 K HA 0.478 4.793 4.320 -0.008 0.000 0.206 617 K C 0.057 176.640 176.600 -0.029 0.000 1.069 617 K CA -0.061 56.215 56.287 -0.018 0.000 1.067 617 K CB 1.048 33.558 32.500 0.016 0.000 0.807 617 K HN 0.391 nan 8.250 nan 0.000 0.482 618 A N 1.383 124.150 122.820 -0.088 0.000 2.466 618 A HA 0.155 4.470 4.320 -0.008 0.000 0.238 618 A C 0.331 177.920 177.584 0.009 0.000 1.074 618 A CA -0.111 51.877 52.037 -0.081 0.000 0.774 618 A CB 0.120 19.022 19.000 -0.164 0.000 1.015 618 A HN 0.201 nan 8.150 nan 0.000 0.498 619 I N 1.955 122.498 120.570 -0.044 0.000 2.452 619 I HA 0.470 4.635 4.170 -0.008 0.000 0.287 619 I C 1.029 176.972 176.117 -0.290 0.000 1.079 619 I CA 1.601 62.836 61.300 -0.107 0.000 1.387 619 I CB -0.602 37.332 38.000 -0.109 0.000 1.404 619 I HN 0.987 nan 8.210 nan 0.000 0.522 620 G N 8.807 117.318 108.800 -0.482 0.000 2.340 620 G HA2 0.089 4.044 3.960 -0.008 0.000 0.282 620 G HA3 0.089 4.044 3.960 -0.008 0.000 0.282 620 G C -3.150 171.417 174.900 -0.555 0.000 1.312 620 G CA -0.851 43.687 45.100 -0.937 0.000 0.942 620 G HN 0.382 nan 8.290 nan 0.000 0.495 621 P HA 0.329 nan 4.420 nan 0.000 0.268 621 P C 0.243 177.120 177.300 -0.704 0.000 1.205 621 P CA 0.104 62.573 63.100 -1.052 0.000 0.771 621 P CB 0.492 31.916 31.700 -0.460 0.000 0.858 622 M N 1.783 120.999 119.600 -0.639 0.000 2.157 622 M HA 0.223 4.698 4.480 -0.008 0.000 0.304 622 M C 0.400 176.832 176.300 0.221 0.000 1.171 622 M CA 0.222 55.291 55.300 -0.386 0.000 1.157 622 M CB 0.027 32.547 32.600 -0.133 0.000 1.403 622 M HN 0.183 nan 8.290 nan 0.000 0.473 623 F N 1.355 121.289 119.950 -0.027 0.000 2.403 623 F HA 0.300 4.821 4.527 -0.009 0.000 0.326 623 F C 0.713 176.312 175.800 -0.335 0.000 1.081 623 F CA -1.242 56.576 58.000 -0.303 0.000 1.041 623 F CB 0.664 39.201 39.000 -0.771 0.000 1.234 623 F HN 0.630 nan 8.300 nan 0.000 0.503 624 N N -0.755 117.886 118.700 -0.098 0.000 2.330 624 N HA 0.062 4.797 4.740 -0.008 0.000 0.249 624 N C -0.328 175.121 175.510 -0.102 0.000 1.413 624 N CA -0.119 52.824 53.050 -0.179 0.000 0.817 624 N CB -0.154 37.825 38.487 -0.846 0.000 1.362 624 N HN 0.625 nan 8.380 nan 0.000 0.499 625 Q N -0.535 119.241 119.800 -0.041 0.000 2.619 625 Q HA 0.319 4.654 4.340 -0.008 0.000 0.230 625 Q C 1.037 176.947 176.000 -0.149 0.000 0.871 625 Q CA 0.507 56.244 55.803 -0.111 0.000 0.934 625 Q CB 0.865 29.505 28.738 -0.162 0.000 1.183 625 Q HN 0.111 nan 8.270 nan 0.000 0.631 626 V N 0.153 119.941 119.914 -0.210 0.000 2.326 626 V HA -0.093 4.022 4.120 -0.008 0.000 0.237 626 V C 2.068 177.704 176.094 -0.763 0.000 1.044 626 V CA 1.078 63.070 62.300 -0.514 0.000 1.035 626 V CB -0.332 31.119 31.823 -0.619 0.000 0.675 626 V HN 0.085 nan 8.190 nan 0.000 0.470 627 V N -1.531 117.833 119.914 -0.918 0.000 2.358 627 V HA -0.084 4.031 4.120 -0.008 0.000 0.246 627 V C 0.682 176.164 176.094 -1.019 0.000 1.047 627 V CA 1.482 63.133 62.300 -1.081 0.000 1.035 627 V CB -0.593 30.400 31.823 -1.382 0.000 0.658 627 V HN 0.499 nan 8.190 nan 0.000 0.452 628 Y N -1.621 118.333 120.300 -0.578 0.000 2.576 628 Y HA 0.683 5.228 4.550 -0.008 0.000 0.346 628 Y C -0.248 175.585 175.900 -0.111 0.000 1.018 628 Y CA -1.261 56.690 58.100 -0.250 0.000 1.050 628 Y CB 1.585 39.941 38.460 -0.172 0.000 1.280 628 Y HN -0.042 nan 8.280 nan 0.000 0.474 629 Q N 0.560 120.402 119.800 0.071 0.000 2.309 629 Q HA 0.307 4.642 4.340 -0.008 0.000 0.264 629 Q C -1.384 174.590 176.000 -0.043 0.000 1.008 629 Q CA -0.964 54.838 55.803 -0.001 0.000 0.853 629 Q CB 1.503 30.232 28.738 -0.015 0.000 1.314 629 Q HN 0.577 nan 8.270 nan 0.000 0.448 630 Y N 4.333 124.477 120.300 -0.260 0.000 3.059 630 Y HA -0.077 4.468 4.550 -0.008 0.000 0.343 630 Y C -1.267 174.547 175.900 -0.143 0.000 1.273 630 Y CA -0.330 57.564 58.100 -0.344 0.000 1.572 630 Y CB 0.703 38.926 38.460 -0.394 0.000 1.228 630 Y HN 0.572 nan 8.280 nan 0.000 0.610 631 P HA 0.069 nan 4.420 nan 0.000 0.253 631 P C -0.656 176.471 177.300 -0.289 0.000 1.459 631 P CA 0.055 62.512 63.100 -1.071 0.000 0.908 631 P CB -0.032 31.098 31.700 -0.950 0.000 1.470 632 T N 0.873 115.306 114.554 -0.203 0.000 2.817 632 T HA 0.284 4.629 4.350 -0.008 0.000 0.293 632 T C -0.606 174.085 174.700 -0.014 0.000 0.964 632 T CA 0.174 62.250 62.100 -0.040 0.000 1.085 632 T CB 0.503 69.341 68.868 -0.049 0.000 0.921 632 T HN 0.049 nan 8.240 nan 0.000 0.502 633 W N 2.925 124.195 121.300 -0.049 0.000 2.781 633 W HA 0.644 5.299 4.660 -0.008 0.000 0.345 633 W C -0.645 175.930 176.519 0.095 0.000 1.085 633 W CA -1.043 56.327 57.345 0.040 0.000 1.198 633 W CB 0.894 30.320 29.460 -0.057 0.000 1.423 633 W HN 0.715 nan 8.180 nan 0.000 0.532 634 Y N -0.382 120.084 120.300 0.276 0.000 2.625 634 Y HA 0.797 5.343 4.550 -0.007 0.000 0.338 634 Y C -2.071 174.060 175.900 0.385 0.000 1.123 634 Y CA -2.474 55.775 58.100 0.248 0.000 1.046 634 Y CB 1.546 40.142 38.460 0.225 0.000 1.299 634 Y HN 0.462 nan 8.280 nan 0.000 0.464 635 Y N 0.609 121.029 120.300 0.200 0.000 2.521 635 Y HA 0.363 4.908 4.550 -0.008 0.000 0.326 635 Y C -1.861 174.205 175.900 0.277 0.000 1.176 635 Y CA -1.521 56.604 58.100 0.042 0.000 1.079 635 Y CB 1.825 40.234 38.460 -0.085 0.000 1.341 635 Y HN 0.785 nan 8.280 nan 0.000 0.456 636 D N 3.509 123.988 120.400 0.132 0.000 2.232 636 D HA 0.590 5.225 4.640 -0.008 0.000 0.242 636 D C -0.979 175.467 176.300 0.242 0.000 1.093 636 D CA 0.040 54.195 54.000 0.259 0.000 0.845 636 D CB 1.899 42.872 40.800 0.287 0.000 1.124 636 D HN 0.194 nan 8.370 nan 0.000 0.467 637 V N 1.151 121.276 119.914 0.353 0.000 2.638 637 V HA 0.297 4.412 4.120 -0.008 0.000 0.306 637 V C 0.174 176.444 176.094 0.294 0.000 1.052 637 V CA -0.943 61.563 62.300 0.343 0.000 0.885 637 V CB 2.113 34.130 31.823 0.323 0.000 0.999 637 V HN 0.475 nan 8.190 nan 0.000 0.424 638 S N 3.638 119.472 115.700 0.224 0.000 2.474 638 S HA 0.637 5.102 4.470 -0.008 0.000 0.276 638 S C -0.421 174.267 174.600 0.146 0.000 1.227 638 S CA -0.370 57.913 58.200 0.139 0.000 1.050 638 S CB 0.251 63.478 63.200 0.044 0.000 0.939 638 S HN 0.975 nan 8.310 nan 0.000 0.490 639 V N 3.353 123.352 119.914 0.142 0.000 3.078 639 V HA 0.782 4.897 4.120 -0.008 0.000 0.311 639 V C -2.842 173.306 176.094 0.091 0.000 1.138 639 V CA -2.768 59.612 62.300 0.134 0.000 1.007 639 V CB 1.765 33.716 31.823 0.213 0.000 1.045 639 V HN 0.643 nan 8.190 nan 0.000 0.432 640 P HA 0.303 nan 4.420 nan 0.000 0.276 640 P C -0.019 177.304 177.300 0.038 0.000 1.235 640 P CA 0.367 63.493 63.100 0.044 0.000 0.772 640 P CB 1.035 32.757 31.700 0.036 0.000 0.871 641 A N 3.445 126.280 122.820 0.026 0.000 2.565 641 A HA 0.368 4.683 4.320 -0.008 0.000 0.237 641 A C 1.607 179.192 177.584 0.003 0.000 1.053 641 A CA 0.779 52.825 52.037 0.016 0.000 0.755 641 A CB -1.400 17.607 19.000 0.012 0.000 0.980 641 A HN 0.886 nan 8.150 nan 0.000 0.506 642 G N 2.144 110.935 108.800 -0.016 0.000 2.166 642 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.260 642 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.260 642 G C 0.401 175.286 174.900 -0.025 0.000 0.986 642 G CA 0.821 45.904 45.100 -0.029 0.000 0.683 642 G HN 1.235 nan 8.290 nan 0.000 0.527 643 T N 1.403 115.949 114.554 -0.014 0.000 2.837 643 T HA 0.522 4.867 4.350 -0.008 0.000 0.285 643 T C 0.455 175.159 174.700 0.006 0.000 0.984 643 T CA 0.209 62.313 62.100 0.008 0.000 1.049 643 T CB 1.470 70.356 68.868 0.030 0.000 0.947 643 T HN 0.166 nan 8.240 nan 0.000 0.472 644 T N 4.923 119.492 114.554 0.025 0.000 2.727 644 T HA 0.417 4.762 4.350 -0.008 0.000 0.295 644 T C 0.595 175.364 174.700 0.115 0.000 0.915 644 T CA -0.441 61.692 62.100 0.055 0.000 1.066 644 T CB -0.565 68.334 68.868 0.052 0.000 0.891 644 T HN 0.526 nan 8.240 nan 0.000 0.516 645 I N 1.089 121.773 120.570 0.189 0.000 2.525 645 I HA 0.616 4.781 4.170 -0.008 0.000 0.301 645 I C -0.349 175.985 176.117 0.361 0.000 0.992 645 I CA -1.146 60.301 61.300 0.244 0.000 1.162 645 I CB 1.479 39.637 38.000 0.263 0.000 1.332 645 I HN 0.363 nan 8.210 nan 0.000 0.458 646 Q N 4.478 124.460 119.800 0.303 0.000 2.309 646 Q HA 0.668 5.003 4.340 -0.008 0.000 0.264 646 Q C -1.422 174.786 176.000 0.346 0.000 1.008 646 Q CA -0.637 55.372 55.803 0.345 0.000 0.853 646 Q CB 2.523 31.481 28.738 0.366 0.000 1.314 646 Q HN 0.688 nan 8.270 nan 0.000 0.448 647 F N -1.313 118.762 119.950 0.208 0.000 2.668 647 F HA 0.722 5.244 4.527 -0.009 0.000 0.309 647 F C -1.353 174.589 175.800 0.237 0.000 1.117 647 F CA -1.104 56.926 58.000 0.051 0.000 0.951 647 F CB 1.518 40.444 39.000 -0.122 0.000 1.323 647 F HN 0.227 nan 8.300 nan 0.000 0.451 648 K N 0.964 121.515 120.400 0.251 0.000 2.509 648 K HA 0.633 4.948 4.320 -0.008 0.000 0.266 648 K C -1.963 174.523 176.600 -0.190 0.000 0.987 648 K CA -0.828 55.546 56.287 0.145 0.000 0.868 648 K CB 2.729 35.430 32.500 0.335 0.000 1.421 648 K HN 0.561 nan 8.250 nan 0.000 0.444 649 F N 1.985 122.011 119.950 0.126 0.000 2.432 649 F HA 0.534 5.056 4.527 -0.008 0.000 0.329 649 F C 0.547 176.370 175.800 0.038 0.000 1.076 649 F CA -0.830 57.230 58.000 0.101 0.000 1.018 649 F CB 0.994 40.145 39.000 0.252 0.000 1.201 649 F HN 0.312 nan 8.300 nan 0.000 0.489 650 I N -1.022 119.662 120.570 0.190 0.000 2.934 650 I HA 0.661 4.826 4.170 -0.008 0.000 0.306 650 I C -1.584 174.608 176.117 0.125 0.000 1.110 650 I CA -1.167 60.152 61.300 0.031 0.000 1.019 650 I CB 2.586 40.296 38.000 -0.483 0.000 1.227 650 I HN 0.444 nan 8.210 nan 0.000 0.434 651 K N 3.753 124.202 120.400 0.082 0.000 2.323 651 K HA 0.584 4.899 4.320 -0.008 0.000 0.259 651 K C -1.319 175.264 176.600 -0.028 0.000 0.947 651 K CA -0.792 55.481 56.287 -0.022 0.000 0.819 651 K CB 2.121 34.563 32.500 -0.097 0.000 1.109 651 K HN 0.686 nan 8.250 nan 0.000 0.429 652 K N 1.248 121.639 120.400 -0.015 0.000 2.536 652 K HA 0.394 4.709 4.320 -0.008 0.000 0.269 652 K C -0.564 176.039 176.600 0.004 0.000 0.965 652 K CA -0.974 55.277 56.287 -0.060 0.000 0.860 652 K CB 1.686 34.057 32.500 -0.216 0.000 1.423 652 K HN 0.567 nan 8.250 nan 0.000 0.438 653 N N 0.038 118.728 118.700 -0.016 0.000 3.192 653 N HA 0.167 4.902 4.740 -0.008 0.000 0.177 653 N C 0.796 176.298 175.510 -0.014 0.000 1.460 653 N CA -0.032 53.016 53.050 -0.003 0.000 1.146 653 N CB 0.424 38.910 38.487 -0.002 0.000 1.095 653 N HN 0.642 nan 8.380 nan 0.000 0.559 654 G N -0.736 108.058 108.800 -0.010 0.000 3.215 654 G HA2 0.132 4.087 3.960 -0.008 0.000 0.236 654 G HA3 0.132 4.087 3.960 -0.008 0.000 0.236 654 G C -0.455 174.441 174.900 -0.006 0.000 1.029 654 G CA 0.111 45.206 45.100 -0.009 0.000 0.909 654 G HN 0.418 nan 8.290 nan 0.000 0.543 655 N N 0.644 119.344 118.700 -0.001 0.000 2.812 655 N HA 0.391 5.126 4.740 -0.008 0.000 0.262 655 N C -1.131 174.386 175.510 0.012 0.000 1.241 655 N CA 0.142 53.195 53.050 0.005 0.000 0.854 655 N CB 0.656 39.151 38.487 0.013 0.000 1.506 655 N HN 0.045 nan 8.380 nan 0.000 0.576 656 T N 1.452 116.013 114.554 0.011 0.000 0.568 656 T HA 0.009 4.354 4.350 -0.008 0.000 0.773 656 T C -0.948 173.768 174.700 0.026 0.000 0.993 656 T CA -0.548 61.569 62.100 0.029 0.000 4.068 656 T CB -0.788 68.103 68.868 0.040 0.000 2.300 656 T HN 0.356 nan 8.240 nan 0.000 0.398 657 I N 2.364 122.969 120.570 0.058 0.000 2.436 657 I HA 0.494 4.659 4.170 -0.008 0.000 0.289 657 I C 0.290 176.500 176.117 0.155 0.000 1.010 657 I CA -0.609 60.723 61.300 0.054 0.000 1.098 657 I CB 2.286 40.304 38.000 0.030 0.000 1.266 657 I HN 0.580 nan 8.210 nan 0.000 0.434 658 T N 4.452 119.091 114.554 0.142 0.000 2.758 658 T HA 0.358 4.703 4.350 -0.008 0.000 0.285 658 T C -0.880 174.021 174.700 0.335 0.000 0.981 658 T CA -0.374 61.885 62.100 0.264 0.000 0.965 658 T CB 0.472 69.481 68.868 0.236 0.000 0.927 658 T HN 0.262 nan 8.240 nan 0.000 0.448 659 W N 1.800 123.199 121.300 0.164 0.000 2.448 659 W HA 0.394 5.049 4.660 -0.008 0.000 0.339 659 W C 0.743 177.242 176.519 -0.034 0.000 1.124 659 W CA -1.057 56.341 57.345 0.089 0.000 1.262 659 W CB 0.441 29.897 29.460 -0.007 0.000 1.251 659 W HN 0.588 nan 8.180 nan 0.000 0.597 660 E N 0.819 120.926 120.200 -0.154 0.000 2.442 660 E HA 0.168 4.513 4.350 -0.008 0.000 0.262 660 E C 0.697 177.205 176.600 -0.153 0.000 1.004 660 E CA 0.205 56.281 56.400 -0.541 0.000 0.928 660 E CB 0.567 29.905 29.700 -0.603 0.000 0.937 660 E HN 0.611 nan 8.360 nan 0.000 0.446 661 G N 1.320 110.016 108.800 -0.172 0.000 2.535 661 G HA2 0.496 4.451 3.960 -0.008 0.000 0.282 661 G HA3 0.496 4.451 3.960 -0.008 0.000 0.282 661 G C 0.372 175.179 174.900 -0.155 0.000 1.350 661 G CA -0.022 45.013 45.100 -0.109 0.000 1.039 661 G HN 0.786 nan 8.290 nan 0.000 0.509 662 G N -1.342 107.380 108.800 -0.129 0.000 2.645 662 G HA2 -0.025 3.930 3.960 -0.008 0.000 0.246 662 G HA3 -0.025 3.930 3.960 -0.008 0.000 0.246 662 G C 0.297 175.096 174.900 -0.168 0.000 1.322 662 G CA 0.124 45.139 45.100 -0.141 0.000 0.898 662 G HN 1.364 nan 8.290 nan 0.000 0.573 663 S N 0.876 116.471 115.700 -0.175 0.000 2.617 663 S HA 0.459 4.924 4.470 -0.008 0.000 0.269 663 S C 0.675 175.134 174.600 -0.235 0.000 1.292 663 S CA -0.644 57.454 58.200 -0.170 0.000 1.010 663 S CB 0.753 63.876 63.200 -0.127 0.000 0.944 663 S HN 0.700 nan 8.310 nan 0.000 0.536 664 N N 2.359 120.964 118.700 -0.158 0.000 2.395 664 N HA 0.008 4.743 4.740 -0.008 0.000 0.246 664 N C -0.042 175.305 175.510 -0.271 0.000 1.246 664 N CA 0.388 53.358 53.050 -0.134 0.000 0.879 664 N CB 0.070 38.608 38.487 0.085 0.000 1.098 664 N HN 0.545 nan 8.380 nan 0.000 0.444 665 H N -0.027 118.839 119.070 -0.340 0.000 2.707 665 H HA 0.156 4.707 4.556 -0.008 0.000 0.359 665 H C 0.534 175.597 175.328 -0.442 0.000 1.113 665 H CA 0.347 56.070 56.048 -0.542 0.000 1.422 665 H CB 0.588 29.670 29.762 -1.133 0.000 1.443 665 H HN 0.514 nan 8.280 nan 0.000 0.591 666 T N 0.231 114.809 114.554 0.039 0.000 2.900 666 T HA 0.493 4.838 4.350 -0.008 0.000 0.295 666 T C -1.239 173.752 174.700 0.485 0.000 1.044 666 T CA -0.906 61.351 62.100 0.261 0.000 0.995 666 T CB 1.986 70.957 68.868 0.171 0.000 1.072 666 T HN 0.573 nan 8.240 nan 0.000 0.473 667 Y N 0.637 121.159 120.300 0.371 0.000 2.480 667 Y HA 0.503 5.047 4.550 -0.009 0.000 0.329 667 Y C -1.156 174.850 175.900 0.176 0.000 1.127 667 Y CA -0.626 57.639 58.100 0.275 0.000 1.037 667 Y CB 1.949 40.602 38.460 0.322 0.000 1.320 667 Y HN 0.890 nan 8.280 nan 0.000 0.446 668 T N 5.784 120.075 114.554 -0.438 0.000 2.733 668 T HA 0.401 4.746 4.350 -0.008 0.000 0.294 668 T C -0.449 173.758 174.700 -0.821 0.000 0.956 668 T CA -0.434 61.410 62.100 -0.428 0.000 0.987 668 T CB 0.531 69.268 68.868 -0.219 0.000 0.920 668 T HN 0.487 nan 8.240 nan 0.000 0.470 669 V N 7.266 126.906 119.914 -0.457 0.000 2.673 669 V HA 0.091 4.207 4.120 -0.008 0.000 0.303 669 V C -1.743 174.245 176.094 -0.177 0.000 1.046 669 V CA -1.373 60.770 62.300 -0.261 0.000 1.126 669 V CB -0.006 31.811 31.823 -0.010 0.000 0.934 669 V HN 0.703 nan 8.190 nan 0.000 0.487 670 P HA 0.031 nan 4.420 nan 0.000 0.269 670 P C 0.761 178.057 177.300 -0.007 0.000 1.211 670 P CA 0.211 63.296 63.100 -0.025 0.000 0.781 670 P CB 0.411 32.135 31.700 0.041 0.000 0.877 671 S N -0.386 115.314 115.700 -0.001 0.000 2.414 671 S HA -0.068 4.397 4.470 -0.008 0.000 0.227 671 S C 1.272 175.882 174.600 0.018 0.000 1.022 671 S CA 1.404 59.607 58.200 0.005 0.000 0.958 671 S CB -0.641 62.560 63.200 0.003 0.000 0.797 671 S HN 0.557 nan 8.310 nan 0.000 0.493 672 S N -0.807 114.910 115.700 0.029 0.000 2.917 672 S HA 0.338 4.803 4.470 -0.008 0.000 0.269 672 S C 0.458 175.093 174.600 0.057 0.000 1.072 672 S CA -0.268 57.954 58.200 0.037 0.000 0.967 672 S CB -0.097 63.122 63.200 0.032 0.000 0.906 672 S HN 0.261 nan 8.310 nan 0.000 0.463 673 S N 3.203 118.941 115.700 0.064 0.000 2.632 673 S HA 0.584 5.049 4.470 -0.008 0.000 0.271 673 S C 0.336 174.998 174.600 0.105 0.000 1.260 673 S CA -0.110 58.142 58.200 0.085 0.000 1.010 673 S CB 1.141 64.388 63.200 0.078 0.000 0.965 673 S HN 0.729 nan 8.310 nan 0.000 0.534 674 T N -0.088 114.544 114.554 0.130 0.000 2.855 674 T HA 0.509 4.854 4.350 -0.008 0.000 0.322 674 T C 0.384 175.162 174.700 0.131 0.000 1.088 674 T CA -0.434 61.755 62.100 0.149 0.000 1.104 674 T CB 0.385 69.357 68.868 0.173 0.000 0.996 674 T HN 0.733 nan 8.240 nan 0.000 0.549 675 G N -0.068 108.813 108.800 0.136 0.000 2.672 675 G HA2 0.613 4.568 3.960 -0.008 0.000 0.292 675 G HA3 0.613 4.568 3.960 -0.008 0.000 0.292 675 G C -1.248 173.686 174.900 0.056 0.000 1.375 675 G CA -0.896 44.284 45.100 0.133 0.000 0.890 675 G HN 0.852 nan 8.290 nan 0.000 0.476 676 T N -0.110 114.447 114.554 0.005 0.000 2.848 676 T HA 0.556 4.901 4.350 -0.008 0.000 0.285 676 T C -1.131 173.402 174.700 -0.279 0.000 0.995 676 T CA -0.421 61.618 62.100 -0.102 0.000 0.970 676 T CB 1.788 70.662 68.868 0.010 0.000 0.976 676 T HN 0.695 nan 8.240 nan 0.000 0.441 677 V N 5.499 125.097 119.914 -0.526 0.000 2.444 677 V HA 0.671 4.786 4.120 -0.008 0.000 0.294 677 V C -1.198 174.742 176.094 -0.258 0.000 1.022 677 V CA -0.821 61.119 62.300 -0.599 0.000 0.850 677 V CB 0.825 31.875 31.823 -1.288 0.000 0.992 677 V HN 0.832 nan 8.190 nan 0.000 0.426 678 I N 7.571 128.070 120.570 -0.117 0.000 2.406 678 I HA 0.692 4.857 4.170 -0.008 0.000 0.290 678 I C -0.327 175.788 176.117 -0.004 0.000 0.999 678 I CA -0.822 60.441 61.300 -0.062 0.000 1.124 678 I CB 1.908 39.868 38.000 -0.066 0.000 1.289 678 I HN 0.586 nan 8.210 nan 0.000 0.441 679 V N 2.566 122.474 119.914 -0.010 0.000 3.160 679 V HA 0.654 4.769 4.120 -0.008 0.000 0.310 679 V C -0.983 175.106 176.094 -0.008 0.000 1.181 679 V CA -0.812 61.481 62.300 -0.012 0.000 1.047 679 V CB 2.252 33.949 31.823 -0.208 0.000 1.068 679 V HN 0.631 nan 8.190 nan 0.000 0.441 680 N N 1.892 120.640 118.700 0.080 0.000 2.430 680 N HA 0.249 4.985 4.740 -0.008 0.000 0.292 680 N C -0.573 175.069 175.510 0.221 0.000 1.051 680 N CA -0.341 52.785 53.050 0.126 0.000 0.917 680 N CB 1.687 40.249 38.487 0.125 0.000 1.164 680 N HN 1.028 nan 8.380 nan 0.000 0.484 681 W N 2.648 123.977 121.300 0.048 0.000 2.385 681 W HA -0.035 4.619 4.660 -0.009 0.000 0.336 681 W C -0.706 175.894 176.519 0.136 0.000 1.351 681 W CA 0.277 57.684 57.345 0.103 0.000 1.295 681 W CB 0.241 29.719 29.460 0.030 0.000 1.239 681 W HN 0.424 nan 8.180 nan 0.000 0.565 682 Q N 5.349 124.919 119.800 -0.382 0.000 2.303 682 Q HA 0.133 4.468 4.340 -0.008 0.000 0.257 682 Q C 0.341 176.120 176.000 -0.369 0.000 0.941 682 Q CA -0.351 55.291 55.803 -0.268 0.000 0.931 682 Q CB 1.996 30.589 28.738 -0.242 0.000 1.215 682 Q HN 0.478 nan 8.270 nan 0.000 0.437 683 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 683 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 683 Q CA 0.000 55.887 55.803 0.140 0.000 1.022 683 Q CB 0.000 28.853 28.738 0.192 0.000 1.108 683 Q HN 0.000 nan 8.270 nan 0.000 0.481