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 1el8_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 T N 1.737 116.303 114.554 0.020 0.000 3.103 2 T HA 0.270 4.623 4.350 0.005 0.000 0.352 2 T C -0.645 174.021 174.700 -0.057 0.000 1.048 2 T CA -0.425 61.643 62.100 -0.053 0.000 1.175 2 T CB 0.477 69.323 68.868 -0.036 0.000 1.029 2 T HN 0.465 nan 8.240 nan 0.000 0.498 3 H N 2.093 121.059 119.070 -0.174 0.000 2.607 3 H HA 0.631 5.190 4.556 0.005 0.000 0.367 3 H C -0.970 174.158 175.328 -0.333 0.000 1.181 3 H CA 0.258 56.252 56.048 -0.089 0.000 1.402 3 H CB 0.415 30.140 29.762 -0.062 0.000 1.474 3 H HN 0.407 nan 8.280 nan 0.000 0.596 4 F N 1.038 120.725 119.950 -0.440 0.000 2.603 4 F HA 0.168 4.697 4.527 0.005 0.000 0.317 4 F C 0.966 176.560 175.800 -0.343 0.000 1.066 4 F CA -0.748 57.104 58.000 -0.247 0.000 0.941 4 F CB 1.847 40.755 39.000 -0.154 0.000 1.291 4 F HN 0.565 nan 8.300 nan 0.000 0.472 5 D N 0.255 120.693 120.400 0.063 0.000 2.103 5 D HA 0.043 4.686 4.640 0.005 0.000 0.199 5 D C -0.076 176.237 176.300 0.023 0.000 0.978 5 D CA 1.601 55.627 54.000 0.042 0.000 0.829 5 D CB 0.303 41.140 40.800 0.061 0.000 0.981 5 D HN 0.019 nan 8.370 nan 0.000 0.464 6 V N 0.903 120.844 119.914 0.044 0.000 2.760 6 V HA 0.369 4.492 4.120 0.005 0.000 0.309 6 V C -0.390 175.679 176.094 -0.043 0.000 1.077 6 V CA -0.740 61.561 62.300 0.002 0.000 0.910 6 V CB 2.884 34.701 31.823 -0.010 0.000 1.008 6 V HN -0.108 nan 8.190 nan 0.000 0.424 7 I N 3.783 124.317 120.570 -0.060 0.000 2.378 7 I HA 0.511 4.684 4.170 0.005 0.000 0.291 7 I C -0.750 175.318 176.117 -0.082 0.000 0.992 7 I CA -0.850 60.375 61.300 -0.125 0.000 1.154 7 I CB 2.123 40.074 38.000 -0.082 0.000 1.315 7 I HN 0.290 nan 8.210 nan 0.000 0.448 8 V N 7.392 127.237 119.914 -0.115 0.000 2.347 8 V HA 0.293 4.416 4.120 0.005 0.000 0.280 8 V C -0.037 176.022 176.094 -0.058 0.000 1.021 8 V CA -0.667 61.592 62.300 -0.069 0.000 0.847 8 V CB 1.756 33.531 31.823 -0.080 0.000 0.990 8 V HN 0.363 nan 8.190 nan 0.000 0.444 9 V N 4.377 124.297 119.914 0.010 0.000 2.333 9 V HA 0.803 4.926 4.120 0.005 0.000 0.274 9 V C 0.650 176.770 176.094 0.043 0.000 1.028 9 V CA 0.368 62.690 62.300 0.037 0.000 0.851 9 V CB 0.785 32.715 31.823 0.179 0.000 1.000 9 V HN 1.239 nan 8.190 nan 0.000 0.456 10 G N 4.479 113.280 108.800 0.001 0.000 3.035 10 G HA2 0.188 4.151 3.960 0.005 0.000 0.674 10 G HA3 0.188 4.151 3.960 0.005 0.000 0.674 10 G C -0.122 174.797 174.900 0.031 0.000 1.159 10 G CA -0.324 44.797 45.100 0.035 0.000 1.098 10 G HN 1.412 nan 8.290 nan 0.000 0.473 11 A N 1.588 124.421 122.820 0.022 0.000 3.260 11 A HA 0.776 5.099 4.320 0.005 0.000 0.268 11 A C 1.356 178.960 177.584 0.034 0.000 1.491 11 A CA 1.114 53.155 52.037 0.006 0.000 1.181 11 A CB -0.202 18.783 19.000 -0.025 0.000 1.137 11 A HN 1.907 nan 8.150 nan 0.000 0.642 12 G N -0.396 108.442 108.800 0.064 0.000 2.945 12 G HA2 0.370 4.333 3.960 0.005 0.000 0.156 12 G HA3 0.370 4.333 3.960 0.005 0.000 0.156 12 G C 1.190 176.084 174.900 -0.011 0.000 1.375 12 G CA 0.580 45.714 45.100 0.056 0.000 1.039 12 G HN 0.328 nan 8.290 nan 0.000 0.586 13 S N 0.123 115.859 115.700 0.061 0.000 2.369 13 S HA -0.201 4.271 4.470 0.005 0.000 0.225 13 S C 2.437 176.943 174.600 -0.156 0.000 1.043 13 S CA 2.003 60.219 58.200 0.026 0.000 1.074 13 S CB -0.312 62.936 63.200 0.079 0.000 0.962 13 S HN 0.354 nan 8.310 nan 0.000 0.433 14 M N 0.920 120.393 119.600 -0.211 0.000 2.160 14 M HA 0.128 4.611 4.480 0.005 0.000 0.264 14 M C 2.615 178.818 176.300 -0.162 0.000 1.073 14 M CA 1.452 56.597 55.300 -0.259 0.000 1.142 14 M CB -2.231 30.182 32.600 -0.311 0.000 1.358 14 M HN 0.436 nan 8.290 nan 0.000 0.422 15 G N 0.272 109.018 108.800 -0.090 0.000 2.421 15 G HA2 -0.244 3.719 3.960 0.005 0.000 0.216 15 G HA3 -0.244 3.719 3.960 0.005 0.000 0.216 15 G C 1.591 176.437 174.900 -0.090 0.000 1.171 15 G CA 1.028 46.087 45.100 -0.069 0.000 0.775 15 G HN 0.306 nan 8.290 nan 0.000 0.543 16 M N 1.400 120.954 119.600 -0.076 0.000 2.159 16 M HA 0.176 4.659 4.480 0.005 0.000 0.263 16 M C 2.700 178.890 176.300 -0.184 0.000 1.063 16 M CA 1.365 56.627 55.300 -0.063 0.000 1.110 16 M CB -0.487 32.118 32.600 0.008 0.000 1.374 16 M HN 0.255 nan 8.290 nan 0.000 0.411 17 A N -0.559 122.066 122.820 -0.326 0.000 1.902 17 A HA -0.007 4.316 4.320 0.005 0.000 0.217 17 A C 2.339 179.677 177.584 -0.411 0.000 1.181 17 A CA 2.068 53.669 52.037 -0.726 0.000 0.623 17 A CB -1.354 17.309 19.000 -0.563 0.000 0.818 17 A HN 0.579 nan 8.150 nan 0.000 0.443 18 A N -0.547 122.126 122.820 -0.245 0.000 1.898 18 A HA 0.153 4.476 4.320 0.005 0.000 0.216 18 A C 2.419 179.928 177.584 -0.125 0.000 1.181 18 A CA 1.856 53.796 52.037 -0.161 0.000 0.620 18 A CB -1.380 17.548 19.000 -0.119 0.000 0.819 18 A HN 0.738 nan 8.150 nan 0.000 0.442 19 G N -1.497 107.239 108.800 -0.107 0.000 2.422 19 G HA2 -0.283 3.680 3.960 0.005 0.000 0.218 19 G HA3 -0.283 3.680 3.960 0.005 0.000 0.218 19 G C 1.545 176.417 174.900 -0.047 0.000 1.146 19 G CA 1.301 46.358 45.100 -0.071 0.000 0.769 19 G HN 0.664 nan 8.290 nan 0.000 0.547 20 Y N 0.933 121.118 120.300 -0.192 0.000 2.145 20 Y HA -0.142 4.410 4.550 0.005 0.000 0.286 20 Y C 2.988 178.809 175.900 -0.131 0.000 1.145 20 Y CA 2.152 60.162 58.100 -0.150 0.000 1.148 20 Y CB -0.103 38.204 38.460 -0.254 0.000 0.981 20 Y HN 0.131 nan 8.280 nan 0.000 0.507 21 Q N 0.557 120.216 119.800 -0.236 0.000 2.096 21 Q HA -0.176 4.167 4.340 0.005 0.000 0.204 21 Q C 2.430 178.292 176.000 -0.230 0.000 0.982 21 Q CA 1.904 57.539 55.803 -0.280 0.000 0.850 21 Q CB -0.500 28.157 28.738 -0.134 0.000 0.901 21 Q HN 0.592 nan 8.270 nan 0.000 0.422 22 L N -0.113 121.015 121.223 -0.158 0.000 2.027 22 L HA -0.135 4.208 4.340 0.005 0.000 0.206 22 L C 2.505 179.310 176.870 -0.109 0.000 1.074 22 L CA 1.073 55.848 54.840 -0.108 0.000 0.745 22 L CB -0.668 41.347 42.059 -0.073 0.000 0.898 22 L HN 0.113 nan 8.230 nan 0.000 0.433 23 A N 0.094 122.842 122.820 -0.119 0.000 1.940 23 A HA -0.273 4.050 4.320 0.005 0.000 0.219 23 A C 2.344 179.852 177.584 -0.127 0.000 1.176 23 A CA 2.004 53.987 52.037 -0.091 0.000 0.631 23 A CB -0.494 18.470 19.000 -0.061 0.000 0.814 23 A HN 0.327 nan 8.150 nan 0.000 0.446 24 K N -0.429 119.826 120.400 -0.242 0.000 2.280 24 K HA -0.139 4.184 4.320 0.005 0.000 0.202 24 K C 1.484 177.999 176.600 -0.141 0.000 1.047 24 K CA 1.467 57.608 56.287 -0.244 0.000 0.942 24 K CB -0.116 32.120 32.500 -0.441 0.000 0.739 24 K HN 0.631 nan 8.250 nan 0.000 0.457 25 Q N -0.937 118.792 119.800 -0.120 0.000 2.222 25 Q HA 0.134 4.477 4.340 0.005 0.000 0.206 25 Q C 0.354 176.326 176.000 -0.046 0.000 0.877 25 Q CA 0.315 56.074 55.803 -0.073 0.000 0.958 25 Q CB 1.026 29.724 28.738 -0.067 0.000 1.075 25 Q HN 0.529 nan 8.270 nan 0.000 0.483 26 G N 0.657 109.432 108.800 -0.042 0.000 2.153 26 G HA2 -0.259 3.704 3.960 0.005 0.000 0.252 26 G HA3 -0.259 3.704 3.960 0.005 0.000 0.252 26 G C 0.137 175.033 174.900 -0.007 0.000 0.994 26 G CA 0.047 45.136 45.100 -0.019 0.000 0.698 26 G HN 0.267 nan 8.290 nan 0.000 0.521 27 V N 1.097 121.003 119.914 -0.012 0.000 2.427 27 V HA 0.247 4.370 4.120 0.005 0.000 0.268 27 V C 1.149 177.262 176.094 0.031 0.000 1.046 27 V CA -0.278 62.026 62.300 0.006 0.000 0.970 27 V CB 1.504 33.322 31.823 -0.008 0.000 1.001 27 V HN 0.385 nan 8.190 nan 0.000 0.476 28 K N 4.061 124.498 120.400 0.061 0.000 2.361 28 K HA 0.129 4.451 4.320 0.005 0.000 0.283 28 K C -0.159 176.571 176.600 0.216 0.000 1.078 28 K CA 0.176 56.538 56.287 0.126 0.000 1.041 28 K CB -0.009 32.544 32.500 0.088 0.000 0.932 28 K HN 0.789 nan 8.250 nan 0.000 0.462 29 T N 4.674 119.332 114.554 0.172 0.000 2.856 29 T HA 0.355 4.708 4.350 0.005 0.000 0.283 29 T C -1.072 173.526 174.700 -0.170 0.000 1.008 29 T CA -0.764 61.360 62.100 0.041 0.000 0.997 29 T CB 1.267 70.116 68.868 -0.032 0.000 0.992 29 T HN 0.448 nan 8.240 nan 0.000 0.454 30 L N 3.812 124.713 121.223 -0.537 0.000 2.325 30 L HA 0.673 5.016 4.340 0.005 0.000 0.281 30 L C -1.689 174.893 176.870 -0.480 0.000 1.004 30 L CA -0.607 53.702 54.840 -0.884 0.000 0.823 30 L CB 0.781 41.800 42.059 -1.734 0.000 1.236 30 L HN 0.537 nan 8.230 nan 0.000 0.415 31 L N 5.992 127.006 121.223 -0.349 0.000 2.296 31 L HA 0.653 4.996 4.340 0.005 0.000 0.286 31 L C -0.663 176.058 176.870 -0.248 0.000 1.023 31 L CA -0.464 54.237 54.840 -0.233 0.000 0.812 31 L CB 1.889 43.859 42.059 -0.147 0.000 1.223 31 L HN 0.338 nan 8.230 nan 0.000 0.421 32 V N 1.920 121.701 119.914 -0.221 0.000 2.459 32 V HA 0.501 4.624 4.120 0.005 0.000 0.295 32 V C -0.811 175.183 176.094 -0.167 0.000 1.029 32 V CA -0.523 61.644 62.300 -0.221 0.000 0.874 32 V CB 1.892 33.572 31.823 -0.238 0.000 0.985 32 V HN 0.708 nan 8.190 nan 0.000 0.438 33 D N 2.264 122.551 120.400 -0.187 0.000 2.671 33 D HA 0.683 5.326 4.640 0.005 0.000 0.232 33 D C 0.674 176.776 176.300 -0.331 0.000 1.114 33 D CA -0.123 53.761 54.000 -0.193 0.000 0.858 33 D CB 2.361 43.097 40.800 -0.106 0.000 1.544 33 D HN 0.556 nan 8.370 nan 0.000 0.471 34 A N 2.048 124.575 122.820 -0.489 0.000 2.121 34 A HA 0.126 4.449 4.320 0.005 0.000 0.218 34 A C 0.117 176.978 177.584 -1.204 0.000 1.154 34 A CA 1.107 52.630 52.037 -0.858 0.000 0.679 34 A CB -0.315 17.988 19.000 -1.162 0.000 0.795 34 A HN 0.447 nan 8.150 nan 0.000 0.458 35 F N -2.180 117.531 119.950 -0.398 0.000 3.233 35 F HA 0.505 5.034 4.527 0.005 0.000 0.324 35 F C -0.428 175.012 175.800 -0.601 0.000 1.443 35 F CA -1.186 56.514 58.000 -0.499 0.000 1.043 35 F CB 0.448 38.997 39.000 -0.751 0.000 1.662 35 F HN -0.124 nan 8.300 nan 0.000 0.447 36 D N 0.942 121.243 120.400 -0.166 0.000 2.404 36 D HA 0.381 5.024 4.640 0.005 0.000 0.267 36 D C -2.886 173.515 176.300 0.168 0.000 1.194 36 D CA -2.266 51.665 54.000 -0.115 0.000 0.910 36 D CB 0.841 41.556 40.800 -0.141 0.000 1.090 36 D HN -0.084 nan 8.370 nan 0.000 0.511 37 P HA 0.208 nan 4.420 nan 0.000 0.268 37 P C -2.482 174.842 177.300 0.039 0.000 1.205 37 P CA -0.992 62.218 63.100 0.183 0.000 0.771 37 P CB 0.185 31.938 31.700 0.089 0.000 0.858 38 P HA 0.183 nan 4.420 nan 0.000 0.278 38 P C -0.918 176.475 177.300 0.154 0.000 1.238 38 P CA 0.059 63.150 63.100 -0.015 0.000 0.794 38 P CB 0.697 32.346 31.700 -0.085 0.000 0.955 39 H N -1.762 117.509 119.070 0.335 0.000 2.949 39 H HA 0.611 5.170 4.556 0.005 0.000 0.310 39 H C 0.395 175.618 175.328 -0.176 0.000 1.405 39 H CA -0.667 55.411 56.048 0.051 0.000 1.253 39 H CB 0.199 29.966 29.762 0.009 0.000 1.932 39 H HN 0.280 nan 8.280 nan 0.000 0.602 40 T N -2.989 111.436 114.554 -0.214 0.000 3.174 40 T HA 0.253 4.606 4.350 0.005 0.000 0.269 40 T C -0.061 174.200 174.700 -0.731 0.000 1.017 40 T CA -0.142 61.432 62.100 -0.876 0.000 0.899 40 T CB -1.020 67.488 68.868 -0.600 0.000 1.077 40 T HN 0.654 nan 8.240 nan 0.000 0.552 41 N N 0.142 118.742 118.700 -0.166 0.000 2.282 41 N HA 0.314 5.057 4.740 0.005 0.000 0.185 41 N C 1.332 176.997 175.510 0.259 0.000 1.099 41 N CA -0.067 52.923 53.050 -0.101 0.000 0.878 41 N CB 0.541 38.624 38.487 -0.672 0.000 0.993 41 N HN 0.491 nan 8.380 nan 0.000 0.481 42 G N -0.307 108.641 108.800 0.247 0.000 3.227 42 G HA2 0.182 4.145 3.960 0.005 0.000 0.171 42 G HA3 0.182 4.145 3.960 0.005 0.000 0.171 42 G C 0.207 175.199 174.900 0.154 0.000 1.463 42 G CA -0.260 45.029 45.100 0.314 0.000 1.016 42 G HN 0.075 nan 8.290 nan 0.000 0.594 43 S N -0.027 115.705 115.700 0.053 0.000 2.663 43 S HA 0.180 4.653 4.470 0.005 0.000 0.243 43 S C 0.697 175.311 174.600 0.024 0.000 1.009 43 S CA -0.286 57.964 58.200 0.083 0.000 0.988 43 S CB -0.138 63.169 63.200 0.179 0.000 0.896 43 S HN 0.737 nan 8.310 nan 0.000 0.502 44 H N 0.192 119.317 119.070 0.091 0.000 2.923 44 H HA 0.277 4.836 4.556 0.005 0.000 0.268 44 H C 0.393 175.637 175.328 -0.140 0.000 1.148 44 H CA -0.451 55.549 56.048 -0.081 0.000 1.146 44 H CB -0.010 29.729 29.762 -0.039 0.000 1.607 44 H HN 0.476 nan 8.280 nan 0.000 0.566 45 H N -0.013 118.952 119.070 -0.175 0.000 2.523 45 H HA 0.442 5.001 4.556 0.005 0.000 0.317 45 H C 0.957 176.237 175.328 -0.079 0.000 1.511 45 H CA -0.092 55.897 56.048 -0.099 0.000 1.499 45 H CB 0.586 30.290 29.762 -0.096 0.000 1.742 45 H HN 0.212 nan 8.280 nan 0.000 0.750 46 G N -0.156 108.625 108.800 -0.031 0.000 2.134 46 G HA2 -0.265 3.697 3.960 0.005 0.000 0.209 46 G HA3 -0.265 3.697 3.960 0.005 0.000 0.209 46 G C 0.059 174.951 174.900 -0.014 0.000 0.993 46 G CA 0.592 45.675 45.100 -0.029 0.000 0.669 46 G HN 0.732 nan 8.290 nan 0.000 0.519 47 D N -1.315 119.060 120.400 -0.041 0.000 3.958 47 D HA -0.227 4.416 4.640 0.005 0.000 0.210 47 D C 1.179 177.364 176.300 -0.193 0.000 1.329 47 D CA 3.302 57.268 54.000 -0.056 0.000 2.355 47 D CB -1.690 39.141 40.800 0.052 0.000 1.233 47 D HN 1.658 nan 8.370 nan 0.000 0.407 48 T N -1.043 113.288 114.554 -0.373 0.000 2.940 48 T HA 0.810 5.163 4.350 0.005 0.000 0.288 48 T C -0.215 174.159 174.700 -0.544 0.000 1.033 48 T CA -0.910 60.819 62.100 -0.617 0.000 1.033 48 T CB 3.058 71.385 68.868 -0.902 0.000 1.079 48 T HN 0.118 nan 8.240 nan 0.000 0.496 49 R N 1.194 121.530 120.500 -0.272 0.000 2.604 49 R HA 0.463 4.806 4.340 0.005 0.000 0.281 49 R C -0.933 175.467 176.300 0.167 0.000 1.020 49 R CA -0.684 55.421 56.100 0.008 0.000 0.899 49 R CB 2.116 32.295 30.300 -0.201 0.000 1.205 49 R HN 0.737 nan 8.270 nan 0.000 0.450 50 I N 3.240 123.894 120.570 0.141 0.000 2.474 50 I HA 0.313 4.486 4.170 0.005 0.000 0.287 50 I C 0.581 176.667 176.117 -0.051 0.000 1.048 50 I CA -0.258 61.009 61.300 -0.054 0.000 1.383 50 I CB 0.946 38.775 38.000 -0.286 0.000 1.412 50 I HN 0.425 nan 8.210 nan 0.000 0.531 51 I N 6.663 127.206 120.570 -0.045 0.000 2.436 51 I HA 0.482 4.655 4.170 0.005 0.000 0.289 51 I C -0.709 175.349 176.117 -0.099 0.000 1.010 51 I CA -0.468 60.797 61.300 -0.058 0.000 1.098 51 I CB 0.817 38.792 38.000 -0.043 0.000 1.266 51 I HN 0.605 nan 8.210 nan 0.000 0.434 52 R N 4.815 125.281 120.500 -0.058 0.000 2.854 52 R HA 0.511 4.854 4.340 0.005 0.000 0.271 52 R C -0.383 175.943 176.300 0.043 0.000 0.996 52 R CA -0.553 55.498 56.100 -0.081 0.000 0.961 52 R CB 1.894 32.238 30.300 0.073 0.000 1.182 52 R HN 0.743 nan 8.270 nan 0.000 0.479 53 H N 0.015 119.136 119.070 0.084 0.000 2.373 53 H HA 0.275 4.833 4.556 0.004 0.000 0.290 53 H C 0.148 175.551 175.328 0.125 0.000 0.989 53 H CA -0.038 56.053 56.048 0.072 0.000 1.250 53 H CB 0.427 30.210 29.762 0.035 0.000 1.477 53 H HN 0.544 nan 8.280 nan 0.000 0.551 54 A N 1.449 124.385 122.820 0.193 0.000 2.476 54 A HA 0.050 4.373 4.320 0.005 0.000 0.275 54 A C -1.199 176.479 177.584 0.156 0.000 1.133 54 A CA 0.376 52.492 52.037 0.132 0.000 0.797 54 A CB -0.985 18.043 19.000 0.047 0.000 1.081 54 A HN 0.487 nan 8.150 nan 0.000 0.510 55 Y N 2.645 122.953 120.300 0.015 0.000 2.417 55 Y HA 0.403 4.955 4.550 0.004 0.000 0.336 55 Y C 1.485 177.344 175.900 -0.069 0.000 0.961 55 Y CA 0.053 58.160 58.100 0.011 0.000 1.215 55 Y CB 1.351 39.891 38.460 0.134 0.000 1.120 55 Y HN 0.774 nan 8.280 nan 0.000 0.499 56 G N 2.856 111.347 108.800 -0.515 0.000 2.462 56 G HA2 -0.251 3.712 3.960 0.005 0.000 0.220 56 G HA3 -0.251 3.712 3.960 0.005 0.000 0.220 56 G C 1.094 175.875 174.900 -0.198 0.000 1.121 56 G CA 0.749 45.460 45.100 -0.648 0.000 0.758 56 G HN 0.622 nan 8.290 nan 0.000 0.559 57 E N -0.376 119.662 120.200 -0.270 0.000 2.347 57 E HA 0.342 4.694 4.350 0.005 0.000 0.196 57 E C 1.046 177.763 176.600 0.195 0.000 1.008 57 E CA 0.771 57.110 56.400 -0.101 0.000 0.852 57 E CB 0.206 29.673 29.700 -0.388 0.000 0.783 57 E HN 0.427 nan 8.360 nan 0.000 0.505 58 G N 0.118 109.076 108.800 0.263 0.000 2.158 58 G HA2 -0.015 3.948 3.960 0.005 0.000 0.238 58 G HA3 -0.015 3.948 3.960 0.005 0.000 0.238 58 G C 0.057 175.194 174.900 0.395 0.000 1.723 58 G CA -0.433 44.875 45.100 0.348 0.000 0.911 58 G HN 0.097 nan 8.290 nan 0.000 0.741 59 R N 0.722 121.369 120.500 0.244 0.000 2.200 59 R HA -0.121 4.222 4.340 0.005 0.000 0.234 59 R C 1.299 177.730 176.300 0.218 0.000 1.127 59 R CA 2.034 58.284 56.100 0.249 0.000 0.989 59 R CB -0.161 30.291 30.300 0.254 0.000 0.869 59 R HN 0.476 nan 8.270 nan 0.000 0.459 60 E N 0.491 120.777 120.200 0.144 0.000 2.401 60 E HA -0.143 4.210 4.350 0.005 0.000 0.199 60 E C 0.887 177.442 176.600 -0.075 0.000 1.023 60 E CA 1.003 57.395 56.400 -0.015 0.000 0.859 60 E CB -0.436 29.142 29.700 -0.204 0.000 0.780 60 E HN 0.562 nan 8.360 nan 0.000 0.523 61 Y N -0.312 119.974 120.300 -0.023 0.000 2.523 61 Y HA -0.015 4.537 4.550 0.004 0.000 0.279 61 Y C 1.952 177.850 175.900 -0.004 0.000 1.139 61 Y CA 0.012 58.079 58.100 -0.055 0.000 1.296 61 Y CB 0.182 38.552 38.460 -0.149 0.000 1.045 61 Y HN -0.085 nan 8.280 nan 0.000 0.538 62 V N 1.142 121.091 119.914 0.059 0.000 2.252 62 V HA -0.284 3.838 4.120 0.005 0.000 0.249 62 V C -0.327 175.731 176.094 -0.059 0.000 1.056 62 V CA 2.138 64.370 62.300 -0.113 0.000 1.022 62 V CB -1.755 29.663 31.823 -0.676 0.000 0.641 62 V HN 0.286 nan 8.190 nan 0.000 0.445 63 P HA -0.181 nan 4.420 nan 0.000 0.215 63 P C 1.926 179.292 177.300 0.110 0.000 1.157 63 P CA 1.354 64.477 63.100 0.038 0.000 0.874 63 P CB -0.106 31.633 31.700 0.065 0.000 0.790 64 L N -0.961 120.366 121.223 0.173 0.000 2.141 64 L HA -0.028 4.315 4.340 0.005 0.000 0.209 64 L C 2.154 179.208 176.870 0.308 0.000 1.094 64 L CA 1.684 56.669 54.840 0.241 0.000 0.763 64 L CB -1.457 40.743 42.059 0.236 0.000 0.908 64 L HN -0.135 nan 8.230 nan 0.000 0.437 65 A N -0.791 122.225 122.820 0.327 0.000 1.897 65 A HA -0.107 4.216 4.320 0.005 0.000 0.215 65 A C 2.212 179.781 177.584 -0.024 0.000 1.181 65 A CA 1.607 53.717 52.037 0.122 0.000 0.620 65 A CB -0.695 18.371 19.000 0.111 0.000 0.821 65 A HN 0.433 nan 8.150 nan 0.000 0.443 66 L N -1.074 120.107 121.223 -0.070 0.000 2.046 66 L HA -0.159 4.184 4.340 0.005 0.000 0.208 66 L C 2.758 179.569 176.870 -0.098 0.000 1.077 66 L CA 1.660 56.390 54.840 -0.184 0.000 0.747 66 L CB -0.435 41.549 42.059 -0.124 0.000 0.896 66 L HN 0.376 nan 8.230 nan 0.000 0.432 67 R N 0.277 120.765 120.500 -0.019 0.000 2.092 67 R HA -0.082 4.261 4.340 0.005 0.000 0.231 67 R C 2.286 178.530 176.300 -0.093 0.000 1.119 67 R CA 1.788 57.884 56.100 -0.006 0.000 0.970 67 R CB -0.551 29.811 30.300 0.104 0.000 0.864 67 R HN 0.146 nan 8.270 nan 0.000 0.440 68 S N 0.398 116.025 115.700 -0.121 0.000 2.368 68 S HA -0.156 4.317 4.470 0.005 0.000 0.224 68 S C 1.679 176.047 174.600 -0.386 0.000 1.029 68 S CA 1.230 59.236 58.200 -0.323 0.000 0.988 68 S CB -0.339 62.741 63.200 -0.201 0.000 0.838 68 S HN 0.361 nan 8.310 nan 0.000 0.462 69 Q N 1.871 121.584 119.800 -0.145 0.000 2.061 69 Q HA -0.163 4.180 4.340 0.005 0.000 0.204 69 Q C 2.010 177.926 176.000 -0.139 0.000 0.984 69 Q CA 2.033 57.759 55.803 -0.128 0.000 0.846 69 Q CB -0.421 28.213 28.738 -0.173 0.000 0.902 69 Q HN 0.684 nan 8.270 nan 0.000 0.421 70 E N -0.589 119.582 120.200 -0.049 0.000 2.077 70 E HA -0.188 4.165 4.350 0.005 0.000 0.193 70 E C 1.908 178.513 176.600 0.008 0.000 0.989 70 E CA 1.179 57.620 56.400 0.067 0.000 0.800 70 E CB -0.184 29.534 29.700 0.031 0.000 0.746 70 E HN 0.490 nan 8.360 nan 0.000 0.452 71 L N -0.548 120.582 121.223 -0.155 0.000 2.141 71 L HA -0.130 4.213 4.340 0.005 0.000 0.209 71 L C 2.239 178.972 176.870 -0.228 0.000 1.094 71 L CA 1.068 55.775 54.840 -0.222 0.000 0.763 71 L CB -0.431 41.402 42.059 -0.376 0.000 0.908 71 L HN 0.309 nan 8.230 nan 0.000 0.437 72 W N -1.464 119.744 121.300 -0.153 0.000 2.381 72 W HA -0.179 4.483 4.660 0.004 0.000 0.301 72 W C 2.428 178.852 176.519 -0.158 0.000 1.205 72 W CA 0.020 57.225 57.345 -0.232 0.000 1.285 72 W CB -0.369 28.848 29.460 -0.406 0.000 1.133 72 W HN 0.016 nan 8.180 nan 0.000 0.521 73 Y N 0.915 121.269 120.300 0.090 0.000 2.224 73 Y HA -0.212 4.341 4.550 0.005 0.000 0.289 73 Y C 2.216 178.157 175.900 0.067 0.000 1.146 73 Y CA 1.355 59.498 58.100 0.072 0.000 1.182 73 Y CB -0.973 37.508 38.460 0.035 0.000 0.983 73 Y HN 0.101 nan 8.280 nan 0.000 0.524 74 E N -0.624 119.694 120.200 0.195 0.000 2.047 74 E HA -0.202 4.151 4.350 0.005 0.000 0.191 74 E C 2.099 178.764 176.600 0.108 0.000 0.987 74 E CA 1.079 57.558 56.400 0.132 0.000 0.799 74 E CB -0.408 29.353 29.700 0.101 0.000 0.752 74 E HN 0.259 nan 8.360 nan 0.000 0.449 75 L N 1.747 123.010 121.223 0.066 0.000 2.042 75 L HA -0.218 4.125 4.340 0.005 0.000 0.210 75 L C 2.224 179.122 176.870 0.045 0.000 1.076 75 L CA 1.907 56.741 54.840 -0.011 0.000 0.749 75 L CB -0.411 41.577 42.059 -0.120 0.000 0.893 75 L HN 0.011 nan 8.230 nan 0.000 0.432 76 E N -0.176 120.096 120.200 0.120 0.000 2.130 76 E HA -0.263 4.090 4.350 0.005 0.000 0.196 76 E C 2.123 178.790 176.600 0.111 0.000 0.998 76 E CA 1.742 58.224 56.400 0.136 0.000 0.806 76 E CB -0.086 29.753 29.700 0.232 0.000 0.738 76 E HN 0.498 nan 8.360 nan 0.000 0.459 77 K N -0.186 120.285 120.400 0.119 0.000 2.217 77 K HA -0.067 4.256 4.320 0.005 0.000 0.202 77 K C 1.820 178.470 176.600 0.083 0.000 1.051 77 K CA 1.261 57.606 56.287 0.098 0.000 0.952 77 K CB 0.060 32.619 32.500 0.098 0.000 0.736 77 K HN 0.235 nan 8.250 nan 0.000 0.453 78 E N -0.106 120.144 120.200 0.083 0.000 2.385 78 E HA -0.018 4.335 4.350 0.005 0.000 0.194 78 E C 0.540 177.190 176.600 0.083 0.000 1.013 78 E CA 0.399 56.853 56.400 0.090 0.000 0.866 78 E CB 0.595 30.363 29.700 0.114 0.000 0.832 78 E HN 0.005 nan 8.360 nan 0.000 0.500 79 T N -0.744 113.844 114.554 0.057 0.000 2.916 79 T HA 0.119 4.472 4.350 0.005 0.000 0.292 79 T C 0.494 175.188 174.700 -0.010 0.000 1.064 79 T CA -0.819 61.303 62.100 0.038 0.000 1.011 79 T CB 1.183 70.052 68.868 0.001 0.000 1.152 79 T HN 0.171 nan 8.240 nan 0.000 0.510 80 H N 0.832 119.812 119.070 -0.151 0.000 2.551 80 H HA 0.181 4.740 4.556 0.005 0.000 0.266 80 H C 0.229 175.434 175.328 -0.205 0.000 0.964 80 H CA 0.025 55.966 56.048 -0.178 0.000 1.180 80 H CB -0.414 29.216 29.762 -0.219 0.000 1.408 80 H HN 0.457 nan 8.280 nan 0.000 0.563 81 H N 1.762 120.497 119.070 -0.558 0.000 2.707 81 H HA 0.166 4.725 4.556 0.005 0.000 0.359 81 H C 0.126 175.335 175.328 -0.197 0.000 1.113 81 H CA -0.209 55.605 56.048 -0.390 0.000 1.422 81 H CB 1.499 31.043 29.762 -0.363 0.000 1.443 81 H HN 0.094 nan 8.280 nan 0.000 0.591 82 K N 2.338 122.693 120.400 -0.075 0.000 2.322 82 K HA 0.059 4.382 4.320 0.005 0.000 0.283 82 K C 0.472 177.094 176.600 0.037 0.000 1.042 82 K CA -0.096 56.135 56.287 -0.093 0.000 0.958 82 K CB 0.202 32.495 32.500 -0.345 0.000 0.984 82 K HN 0.386 nan 8.250 nan 0.000 0.473 83 I N 3.381 124.040 120.570 0.150 0.000 3.136 83 I HA 0.215 4.388 4.170 0.005 0.000 0.262 83 I C 0.182 176.461 176.117 0.270 0.000 1.132 83 I CA 0.441 61.846 61.300 0.176 0.000 1.450 83 I CB -0.485 37.585 38.000 0.116 0.000 1.315 83 I HN 0.572 nan 8.210 nan 0.000 0.460 84 F N 0.742 120.749 119.950 0.095 0.000 2.569 84 F HA 0.522 5.051 4.527 0.004 0.000 0.312 84 F C -0.828 175.042 175.800 0.117 0.000 1.109 84 F CA -0.288 57.702 58.000 -0.017 0.000 0.919 84 F CB 1.910 40.828 39.000 -0.136 0.000 1.211 84 F HN -0.305 nan 8.300 nan 0.000 0.446 85 T N 5.201 119.344 114.554 -0.684 0.000 2.812 85 T HA 0.229 4.582 4.350 0.005 0.000 0.282 85 T C -0.595 173.535 174.700 -0.950 0.000 0.990 85 T CA -0.776 61.030 62.100 -0.490 0.000 0.960 85 T CB 1.431 70.292 68.868 -0.012 0.000 0.948 85 T HN 0.530 nan 8.240 nan 0.000 0.438 86 K N 2.983 123.012 120.400 -0.619 0.000 2.155 86 K HA 0.098 4.421 4.320 0.005 0.000 0.240 86 K C 1.526 178.100 176.600 -0.043 0.000 1.193 86 K CA -0.146 55.942 56.287 -0.332 0.000 1.104 86 K CB -0.227 32.326 32.500 0.088 0.000 1.558 86 K HN 0.768 nan 8.250 nan 0.000 0.313 87 T N -0.769 113.764 114.554 -0.035 0.000 3.023 87 T HA 0.097 4.450 4.350 0.005 0.000 0.266 87 T C 0.939 175.738 174.700 0.166 0.000 1.093 87 T CA 0.251 62.416 62.100 0.109 0.000 1.129 87 T CB -0.199 68.746 68.868 0.129 0.000 0.899 87 T HN 0.563 nan 8.240 nan 0.000 0.491 88 G N 0.020 108.866 108.800 0.076 0.000 2.733 88 G HA2 0.055 4.017 3.960 0.005 0.000 0.686 88 G HA3 0.055 4.017 3.960 0.005 0.000 0.686 88 G C -0.909 173.976 174.900 -0.024 0.000 1.373 88 G CA -0.588 44.489 45.100 -0.038 0.000 0.838 88 G HN 0.888 nan 8.290 nan 0.000 0.588 89 V N 1.838 121.626 119.914 -0.211 0.000 2.577 89 V HA 0.642 4.764 4.120 0.005 0.000 0.303 89 V C 0.057 176.149 176.094 -0.004 0.000 1.042 89 V CA -0.733 61.512 62.300 -0.091 0.000 0.872 89 V CB 1.589 33.324 31.823 -0.147 0.000 0.998 89 V HN 1.163 nan 8.190 nan 0.000 0.423 90 L N 6.390 127.658 121.223 0.076 0.000 2.289 90 L HA 0.753 5.096 4.340 0.005 0.000 0.285 90 L C -0.569 176.301 176.870 0.001 0.000 1.049 90 L CA 0.186 55.072 54.840 0.076 0.000 0.804 90 L CB 1.603 43.506 42.059 -0.261 0.000 1.195 90 L HN 0.452 nan 8.230 nan 0.000 0.428 91 V N 6.676 126.622 119.914 0.054 0.000 2.444 91 V HA 0.602 4.724 4.120 0.005 0.000 0.294 91 V C -0.556 175.628 176.094 0.150 0.000 1.022 91 V CA -0.390 61.938 62.300 0.046 0.000 0.850 91 V CB 1.155 32.998 31.823 0.033 0.000 0.992 91 V HN 0.709 nan 8.190 nan 0.000 0.426 92 F N 2.335 122.369 119.950 0.140 0.000 2.664 92 F HA 1.062 5.592 4.527 0.004 0.000 0.317 92 F C -0.017 175.841 175.800 0.097 0.000 1.108 92 F CA -1.310 56.764 58.000 0.125 0.000 0.957 92 F CB 1.681 40.776 39.000 0.158 0.000 1.365 92 F HN 0.763 nan 8.300 nan 0.000 0.475 93 G N -0.195 108.838 108.800 0.387 0.000 2.451 93 G HA2 0.560 4.522 3.960 0.005 0.000 0.292 93 G HA3 0.560 4.522 3.960 0.005 0.000 0.292 93 G C -3.676 170.860 174.900 -0.607 0.000 1.427 93 G CA -1.433 43.642 45.100 -0.041 0.000 0.792 93 G HN 0.491 nan 8.290 nan 0.000 0.498 94 P HA 0.230 nan 4.420 nan 0.000 0.271 94 P C -0.207 176.954 177.300 -0.232 0.000 1.216 94 P CA -0.118 62.581 63.100 -0.669 0.000 0.771 94 P CB 0.630 32.117 31.700 -0.355 0.000 0.864 95 K N 2.333 122.667 120.400 -0.110 0.000 2.511 95 K HA 0.144 4.466 4.320 0.005 0.000 0.280 95 K C 1.348 177.937 176.600 -0.018 0.000 1.008 95 K CA 1.235 57.505 56.287 -0.027 0.000 1.050 95 K CB -0.550 31.958 32.500 0.014 0.000 0.889 95 K HN 0.825 nan 8.250 nan 0.000 0.484 96 G N 3.198 111.994 108.800 -0.006 0.000 2.166 96 G HA2 -0.302 3.661 3.960 0.005 0.000 0.260 96 G HA3 -0.302 3.661 3.960 0.005 0.000 0.260 96 G C 0.142 175.043 174.900 0.001 0.000 0.986 96 G CA 0.711 45.812 45.100 0.002 0.000 0.683 96 G HN 0.780 nan 8.290 nan 0.000 0.527 97 E N -0.458 119.735 120.200 -0.012 0.000 2.995 97 E HA 0.381 4.734 4.350 0.005 0.000 0.203 97 E C -0.156 176.449 176.600 0.007 0.000 0.980 97 E CA 0.350 56.748 56.400 -0.003 0.000 1.172 97 E CB 1.001 30.694 29.700 -0.011 0.000 1.088 97 E HN 0.246 nan 8.360 nan 0.000 0.463 98 S N -0.064 115.648 115.700 0.020 0.000 2.737 98 S HA 0.456 4.929 4.470 0.005 0.000 0.269 98 S C 0.502 175.140 174.600 0.063 0.000 1.150 98 S CA -0.191 58.043 58.200 0.057 0.000 1.077 98 S CB 1.051 64.296 63.200 0.075 0.000 1.075 98 S HN 0.237 nan 8.310 nan 0.000 0.476 99 A N 4.324 127.188 122.820 0.073 0.000 1.972 99 A HA 0.055 4.378 4.320 0.005 0.000 0.219 99 A C 1.597 179.224 177.584 0.070 0.000 1.169 99 A CA 1.391 53.464 52.037 0.060 0.000 0.635 99 A CB -0.753 18.283 19.000 0.060 0.000 0.810 99 A HN 0.932 nan 8.150 nan 0.000 0.446 100 F N 0.775 120.704 119.950 -0.035 0.000 2.075 100 F HA -0.161 4.370 4.527 0.006 0.000 0.297 100 F C 2.263 178.033 175.800 -0.049 0.000 1.113 100 F CA 2.057 60.019 58.000 -0.062 0.000 1.218 100 F CB -0.465 38.489 39.000 -0.077 0.000 0.984 100 F HN 0.026 nan 8.300 nan 0.000 0.472 101 V N 0.569 120.445 119.914 -0.063 0.000 2.343 101 V HA -0.294 3.829 4.120 0.005 0.000 0.247 101 V C 2.739 178.751 176.094 -0.137 0.000 1.051 101 V CA 1.757 63.974 62.300 -0.139 0.000 1.036 101 V CB -1.634 30.201 31.823 0.021 0.000 0.654 101 V HN 0.496 nan 8.190 nan 0.000 0.451 102 A N 0.009 122.787 122.820 -0.070 0.000 1.902 102 A HA -0.250 4.073 4.320 0.005 0.000 0.217 102 A C 2.204 179.749 177.584 -0.066 0.000 1.181 102 A CA 2.051 54.061 52.037 -0.045 0.000 0.623 102 A CB -0.479 18.514 19.000 -0.012 0.000 0.818 102 A HN 0.543 nan 8.150 nan 0.000 0.443 103 E N -0.360 119.781 120.200 -0.098 0.000 2.152 103 E HA -0.079 4.274 4.350 0.005 0.000 0.192 103 E C 1.937 178.462 176.600 -0.124 0.000 0.983 103 E CA 1.724 58.074 56.400 -0.083 0.000 0.818 103 E CB -0.513 29.150 29.700 -0.062 0.000 0.758 103 E HN 0.513 nan 8.360 nan 0.000 0.467 104 T N 0.496 114.891 114.554 -0.265 0.000 2.708 104 T HA -0.137 4.216 4.350 0.005 0.000 0.266 104 T C 1.836 176.476 174.700 -0.101 0.000 1.037 104 T CA 1.705 63.651 62.100 -0.258 0.000 1.146 104 T CB -0.214 68.394 68.868 -0.433 0.000 0.865 104 T HN 0.205 nan 8.240 nan 0.000 0.435 105 M N 0.754 120.306 119.600 -0.081 0.000 2.108 105 M HA -0.097 4.386 4.480 0.005 0.000 0.261 105 M C 2.438 178.743 176.300 0.009 0.000 1.066 105 M CA 1.369 56.658 55.300 -0.018 0.000 1.107 105 M CB -0.334 32.261 32.600 -0.007 0.000 1.356 105 M HN 0.090 nan 8.290 nan 0.000 0.406 106 E N 0.424 120.627 120.200 0.005 0.000 2.072 106 E HA -0.078 4.274 4.350 0.005 0.000 0.190 106 E C 2.174 178.814 176.600 0.067 0.000 0.982 106 E CA 1.374 57.791 56.400 0.028 0.000 0.803 106 E CB -0.295 29.418 29.700 0.022 0.000 0.755 106 E HN 0.485 nan 8.360 nan 0.000 0.453 107 A N 1.520 124.391 122.820 0.085 0.000 1.908 107 A HA -0.129 4.194 4.320 0.005 0.000 0.218 107 A C 2.414 180.127 177.584 0.215 0.000 1.181 107 A CA 2.118 54.266 52.037 0.185 0.000 0.627 107 A CB -0.561 18.530 19.000 0.152 0.000 0.818 107 A HN 0.266 nan 8.150 nan 0.000 0.445 108 A N -0.106 122.787 122.820 0.121 0.000 1.877 108 A HA -0.164 4.159 4.320 0.005 0.000 0.216 108 A C 2.108 179.756 177.584 0.108 0.000 1.186 108 A CA 1.916 54.022 52.037 0.115 0.000 0.620 108 A CB -0.435 18.608 19.000 0.071 0.000 0.822 108 A HN 0.552 nan 8.150 nan 0.000 0.443 109 K N -0.499 119.945 120.400 0.074 0.000 2.026 109 K HA -0.160 4.163 4.320 0.005 0.000 0.208 109 K C 2.104 178.718 176.600 0.024 0.000 1.048 109 K CA 1.546 57.861 56.287 0.046 0.000 0.929 109 K CB -0.184 32.333 32.500 0.028 0.000 0.713 109 K HN 0.654 nan 8.250 nan 0.000 0.439 110 E N 0.260 120.468 120.200 0.012 0.000 2.160 110 E HA -0.197 4.156 4.350 0.005 0.000 0.195 110 E C 0.695 177.128 176.600 -0.278 0.000 0.991 110 E CA 1.258 57.585 56.400 -0.121 0.000 0.810 110 E CB 0.118 29.730 29.700 -0.148 0.000 0.742 110 E HN 0.445 nan 8.360 nan 0.000 0.466 111 H N -1.293 117.801 119.070 0.040 0.000 2.528 111 H HA 0.253 4.812 4.556 0.004 0.000 0.282 111 H C -0.024 175.329 175.328 0.042 0.000 1.097 111 H CA 0.505 56.578 56.048 0.042 0.000 1.121 111 H CB 0.991 30.788 29.762 0.058 0.000 1.590 111 H HN -0.022 nan 8.280 nan 0.000 0.553 112 S N 0.947 116.708 115.700 0.100 0.000 3.559 112 S HA -0.182 4.291 4.470 0.005 0.000 0.369 112 S C 0.016 174.674 174.600 0.098 0.000 0.987 112 S CA -0.179 58.068 58.200 0.079 0.000 1.187 112 S CB -1.679 61.554 63.200 0.054 0.000 0.914 112 S HN 0.387 nan 8.310 nan 0.000 0.480 113 L N 1.286 122.579 121.223 0.117 0.000 2.418 113 L HA 0.370 4.713 4.340 0.005 0.000 0.265 113 L C 1.094 178.019 176.870 0.091 0.000 1.143 113 L CA -0.554 54.355 54.840 0.115 0.000 0.809 113 L CB 0.857 42.996 42.059 0.133 0.000 1.124 113 L HN 0.218 nan 8.230 nan 0.000 0.456 114 T N 2.679 117.287 114.554 0.090 0.000 2.737 114 T HA 0.429 4.782 4.350 0.005 0.000 0.296 114 T C -0.161 174.575 174.700 0.061 0.000 0.922 114 T CA -0.337 61.809 62.100 0.077 0.000 1.079 114 T CB 0.476 69.393 68.868 0.081 0.000 0.892 114 T HN 0.443 nan 8.240 nan 0.000 0.514 115 V N 0.631 120.587 119.914 0.070 0.000 3.188 115 V HA 0.730 4.853 4.120 0.005 0.000 0.305 115 V C -1.583 174.587 176.094 0.125 0.000 1.232 115 V CA -1.238 61.106 62.300 0.073 0.000 1.043 115 V CB 2.713 34.573 31.823 0.062 0.000 1.068 115 V HN 0.507 nan 8.190 nan 0.000 0.439 116 D N 2.157 122.677 120.400 0.201 0.000 2.256 116 D HA 0.690 5.333 4.640 0.005 0.000 0.246 116 D C -0.715 175.713 176.300 0.214 0.000 1.042 116 D CA -0.027 54.107 54.000 0.223 0.000 0.841 116 D CB 2.281 43.274 40.800 0.322 0.000 1.223 116 D HN 0.646 nan 8.370 nan 0.000 0.470 117 L N 2.899 124.212 121.223 0.150 0.000 2.307 117 L HA 0.623 4.966 4.340 0.005 0.000 0.284 117 L C -0.091 176.854 176.870 0.124 0.000 1.023 117 L CA -0.724 54.196 54.840 0.134 0.000 0.810 117 L CB 0.892 43.007 42.059 0.093 0.000 1.231 117 L HN 0.214 nan 8.230 nan 0.000 0.423 118 L N 1.208 122.516 121.223 0.142 0.000 2.600 118 L HA 0.821 5.164 4.340 0.005 0.000 0.257 118 L C -1.373 175.568 176.870 0.118 0.000 1.048 118 L CA -0.865 54.044 54.840 0.114 0.000 0.869 118 L CB 2.397 44.523 42.059 0.112 0.000 1.482 118 L HN 0.692 nan 8.230 nan 0.000 0.408 119 E N -0.417 119.834 120.200 0.085 0.000 2.430 119 E HA 0.654 5.007 4.350 0.005 0.000 0.279 119 E C 0.126 176.757 176.600 0.052 0.000 1.003 119 E CA -0.581 55.867 56.400 0.081 0.000 0.801 119 E CB 1.749 31.493 29.700 0.072 0.000 1.313 119 E HN 1.154 nan 8.360 nan 0.000 0.459 120 G N 2.055 110.885 108.800 0.050 0.000 2.634 120 G HA2 -0.473 3.490 3.960 0.005 0.000 0.309 120 G HA3 -0.473 3.490 3.960 0.005 0.000 0.309 120 G C 0.600 175.491 174.900 -0.015 0.000 1.265 120 G CA 1.027 46.135 45.100 0.013 0.000 0.998 120 G HN 0.819 nan 8.290 nan 0.000 0.551 121 D N 0.737 121.123 120.400 -0.024 0.000 2.265 121 D HA -0.010 4.633 4.640 0.005 0.000 0.208 121 D C 2.393 178.675 176.300 -0.030 0.000 0.977 121 D CA 1.889 55.868 54.000 -0.035 0.000 0.871 121 D CB -0.194 40.584 40.800 -0.036 0.000 0.925 121 D HN 0.676 nan 8.370 nan 0.000 0.485 122 E N -0.339 119.850 120.200 -0.018 0.000 2.153 122 E HA -0.157 4.196 4.350 0.005 0.000 0.194 122 E C 2.213 178.800 176.600 -0.023 0.000 0.988 122 E CA 0.679 57.059 56.400 -0.033 0.000 0.811 122 E CB -0.011 29.679 29.700 -0.017 0.000 0.746 122 E HN 0.461 nan 8.360 nan 0.000 0.466 123 I N 1.575 122.174 120.570 0.048 0.000 2.202 123 I HA -0.276 3.897 4.170 0.005 0.000 0.242 123 I C 1.893 178.104 176.117 0.157 0.000 1.091 123 I CA 1.282 62.687 61.300 0.174 0.000 1.368 123 I CB -0.371 37.709 38.000 0.133 0.000 1.058 123 I HN 0.108 nan 8.210 nan 0.000 0.410 124 N N 0.537 119.263 118.700 0.044 0.000 2.223 124 N HA -0.162 4.581 4.740 0.005 0.000 0.185 124 N C 1.759 177.268 175.510 -0.001 0.000 1.016 124 N CA 0.811 53.876 53.050 0.026 0.000 0.863 124 N CB 0.005 38.473 38.487 -0.031 0.000 0.983 124 N HN 0.354 nan 8.380 nan 0.000 0.429 125 K N 1.077 121.449 120.400 -0.047 0.000 2.007 125 K HA -0.081 4.242 4.320 0.005 0.000 0.206 125 K C 2.183 178.681 176.600 -0.170 0.000 1.047 125 K CA 0.717 56.948 56.287 -0.093 0.000 0.937 125 K CB -0.096 32.345 32.500 -0.099 0.000 0.718 125 K HN 0.090 nan 8.250 nan 0.000 0.438 126 R N -0.097 120.231 120.500 -0.285 0.000 2.081 126 R HA -0.115 4.228 4.340 0.005 0.000 0.235 126 R C 0.075 175.970 176.300 -0.676 0.000 1.131 126 R CA 1.095 56.815 56.100 -0.633 0.000 0.960 126 R CB 0.214 29.837 30.300 -1.128 0.000 0.856 126 R HN 0.181 nan 8.270 nan 0.000 0.436 127 W N 1.551 122.777 121.300 -0.123 0.000 2.453 127 W HA 0.353 5.018 4.660 0.008 0.000 0.298 127 W C -2.546 173.945 176.519 -0.046 0.000 0.983 127 W CA -2.735 54.548 57.345 -0.103 0.000 1.600 127 W CB 0.898 30.249 29.460 -0.182 0.000 1.430 127 W HN -0.056 nan 8.180 nan 0.000 0.422 128 P HA 0.060 nan 4.420 nan 0.000 0.264 128 P C 1.000 178.282 177.300 -0.030 0.000 1.183 128 P CA 1.897 65.004 63.100 0.011 0.000 0.763 128 P CB 0.724 32.401 31.700 -0.037 0.000 0.807 129 G N 2.388 111.162 108.800 -0.042 0.000 2.253 129 G HA2 -0.172 3.791 3.960 0.005 0.000 0.209 129 G HA3 -0.172 3.791 3.960 0.005 0.000 0.209 129 G C 0.005 175.029 174.900 0.206 0.000 0.997 129 G CA -0.480 44.551 45.100 -0.114 0.000 0.640 129 G HN 0.470 nan 8.290 nan 0.000 0.496 130 I N 2.437 123.130 120.570 0.205 0.000 2.377 130 I HA 0.532 4.705 4.170 0.005 0.000 0.293 130 I C 0.149 176.291 176.117 0.041 0.000 0.987 130 I CA -0.189 61.221 61.300 0.184 0.000 1.185 130 I CB 2.066 40.183 38.000 0.196 0.000 1.341 130 I HN 0.211 nan 8.210 nan 0.000 0.455 131 T N 3.845 118.378 114.554 -0.035 0.000 3.009 131 T HA 0.574 4.927 4.350 0.005 0.000 0.346 131 T C -0.460 174.098 174.700 -0.237 0.000 1.092 131 T CA -0.685 61.335 62.100 -0.133 0.000 1.080 131 T CB 0.528 69.304 68.868 -0.154 0.000 1.037 131 T HN 0.328 nan 8.240 nan 0.000 0.487 132 V N 0.670 120.403 119.914 -0.301 0.000 2.850 132 V HA 0.852 4.975 4.120 0.005 0.000 0.315 132 V C -2.775 173.031 176.094 -0.480 0.000 1.064 132 V CA -2.975 59.015 62.300 -0.517 0.000 0.979 132 V CB 0.950 32.322 31.823 -0.753 0.000 1.039 132 V HN 0.487 nan 8.190 nan 0.000 0.452 133 P HA 0.267 nan 4.420 nan 0.000 0.272 133 P C 0.462 177.673 177.300 -0.148 0.000 1.240 133 P CA -0.230 62.673 63.100 -0.328 0.000 0.791 133 P CB 0.486 32.028 31.700 -0.264 0.000 0.978 134 E N 0.483 120.650 120.200 -0.055 0.000 2.338 134 E HA -0.169 4.184 4.350 0.005 0.000 0.197 134 E C 0.862 177.502 176.600 0.066 0.000 1.007 134 E CA 0.951 57.349 56.400 -0.003 0.000 0.849 134 E CB -0.481 29.213 29.700 -0.010 0.000 0.774 134 E HN 0.576 nan 8.360 nan 0.000 0.506 135 N N -0.660 118.119 118.700 0.132 0.000 2.383 135 N HA -0.069 4.674 4.740 0.005 0.000 0.192 135 N C -0.302 175.352 175.510 0.240 0.000 1.141 135 N CA -0.070 53.078 53.050 0.163 0.000 0.851 135 N CB 0.136 38.711 38.487 0.148 0.000 0.976 135 N HN -0.070 nan 8.380 nan 0.000 0.465 136 Y N 1.531 121.824 120.300 -0.012 0.000 2.320 136 Y HA 0.334 4.886 4.550 0.004 0.000 0.324 136 Y C 0.206 176.110 175.900 0.006 0.000 1.190 136 Y CA -1.456 56.637 58.100 -0.012 0.000 1.215 136 Y CB 0.805 39.197 38.460 -0.114 0.000 1.221 136 Y HN 0.220 nan 8.280 nan 0.000 0.486 137 N N 0.869 119.650 118.700 0.135 0.000 2.469 137 N HA 0.857 5.600 4.740 0.005 0.000 0.286 137 N C -1.713 173.910 175.510 0.189 0.000 1.275 137 N CA -0.941 52.187 53.050 0.130 0.000 0.790 137 N CB 1.922 40.461 38.487 0.086 0.000 1.446 137 N HN 0.626 nan 8.380 nan 0.000 0.501 138 A N -0.492 122.446 122.820 0.196 0.000 2.609 138 A HA 0.744 5.067 4.320 0.005 0.000 0.291 138 A C -1.655 176.054 177.584 0.208 0.000 1.096 138 A CA -0.790 51.398 52.037 0.253 0.000 0.684 138 A CB 1.137 20.341 19.000 0.339 0.000 1.282 138 A HN 0.827 nan 8.150 nan 0.000 0.412 139 I N 0.694 121.384 120.570 0.200 0.000 2.468 139 I HA 0.668 4.840 4.170 0.005 0.000 0.285 139 I C -1.904 174.351 176.117 0.230 0.000 1.039 139 I CA -0.722 60.683 61.300 0.175 0.000 1.074 139 I CB 1.034 39.080 38.000 0.076 0.000 1.228 139 I HN 0.641 nan 8.210 nan 0.000 0.436 140 F N 7.473 127.501 119.950 0.130 0.000 2.436 140 F HA 0.493 5.022 4.527 0.003 0.000 0.340 140 F C -0.321 175.544 175.800 0.108 0.000 1.113 140 F CA -0.433 57.647 58.000 0.134 0.000 1.022 140 F CB 1.355 40.543 39.000 0.314 0.000 1.128 140 F HN 0.515 nan 8.300 nan 0.000 0.466 141 E N 8.462 128.253 120.200 -0.681 0.000 2.101 141 E HA 0.313 4.666 4.350 0.005 0.000 0.260 141 E C -2.032 174.019 176.600 -0.915 0.000 0.897 141 E CA -2.332 53.736 56.400 -0.553 0.000 0.744 141 E CB 1.238 30.755 29.700 -0.305 0.000 1.140 141 E HN 0.386 nan 8.360 nan 0.000 0.419 142 P HA -0.109 nan 4.420 nan 0.000 0.221 142 P C -0.008 177.241 177.300 -0.086 0.000 1.150 142 P CA 1.074 63.942 63.100 -0.387 0.000 0.800 142 P CB 0.212 31.931 31.700 0.032 0.000 0.787 143 N N -0.970 117.718 118.700 -0.020 0.000 2.270 143 N HA 0.076 4.819 4.740 0.005 0.000 0.198 143 N C 0.398 176.023 175.510 0.191 0.000 1.117 143 N CA -0.186 52.958 53.050 0.157 0.000 0.845 143 N CB 0.151 38.775 38.487 0.227 0.000 0.980 143 N HN 0.048 nan 8.380 nan 0.000 0.486 144 S N -0.736 114.926 115.700 -0.064 0.000 2.671 144 S HA 0.801 5.274 4.470 0.005 0.000 0.272 144 S C 0.766 175.428 174.600 0.103 0.000 1.174 144 S CA -0.338 57.747 58.200 -0.191 0.000 1.004 144 S CB 1.441 64.423 63.200 -0.363 0.000 1.077 144 S HN 0.388 nan 8.310 nan 0.000 0.553 145 G N -0.920 107.966 108.800 0.143 0.000 2.474 145 G HA2 0.446 4.409 3.960 0.005 0.000 0.234 145 G HA3 0.446 4.409 3.960 0.005 0.000 0.234 145 G C -1.983 172.939 174.900 0.036 0.000 1.204 145 G CA -0.429 44.701 45.100 0.049 0.000 0.939 145 G HN 0.666 nan 8.290 nan 0.000 0.491 146 V N 0.940 120.767 119.914 -0.145 0.000 2.540 146 V HA 0.625 4.748 4.120 0.005 0.000 0.302 146 V C -0.259 175.606 176.094 -0.381 0.000 1.035 146 V CA -0.484 61.726 62.300 -0.151 0.000 0.873 146 V CB 1.341 33.155 31.823 -0.015 0.000 0.992 146 V HN 0.587 nan 8.190 nan 0.000 0.428 147 L N 4.157 125.152 121.223 -0.380 0.000 2.334 147 L HA 0.577 4.920 4.340 0.005 0.000 0.275 147 L C -0.947 175.450 176.870 -0.789 0.000 1.036 147 L CA -0.404 54.130 54.840 -0.509 0.000 0.807 147 L CB 1.569 43.327 42.059 -0.501 0.000 1.231 147 L HN 0.489 nan 8.230 nan 0.000 0.438 148 F N 0.879 120.651 119.950 -0.297 0.000 2.351 148 F HA 0.127 4.657 4.527 0.004 0.000 0.362 148 F C 1.551 177.145 175.800 -0.342 0.000 1.131 148 F CA -0.450 57.360 58.000 -0.316 0.000 1.187 148 F CB 0.803 39.638 39.000 -0.275 0.000 1.434 148 F HN 0.588 nan 8.300 nan 0.000 0.553 149 S N 0.736 116.178 115.700 -0.430 0.000 2.365 149 S HA -0.261 4.212 4.470 0.005 0.000 0.225 149 S C 1.667 176.076 174.600 -0.317 0.000 1.039 149 S CA 1.670 59.456 58.200 -0.691 0.000 1.033 149 S CB -0.352 62.043 63.200 -1.342 0.000 0.887 149 S HN 0.671 nan 8.310 nan 0.000 0.447 150 E N 1.611 121.687 120.200 -0.206 0.000 2.077 150 E HA -0.098 4.255 4.350 0.005 0.000 0.193 150 E C 2.070 178.575 176.600 -0.158 0.000 0.989 150 E CA 1.119 57.443 56.400 -0.128 0.000 0.800 150 E CB -0.263 29.396 29.700 -0.069 0.000 0.746 150 E HN 0.483 nan 8.360 nan 0.000 0.452 151 N N 0.565 119.172 118.700 -0.156 0.000 2.120 151 N HA -0.142 4.601 4.740 0.005 0.000 0.188 151 N C 1.811 177.199 175.510 -0.203 0.000 1.024 151 N CA 0.971 53.883 53.050 -0.230 0.000 0.852 151 N CB -0.674 37.742 38.487 -0.119 0.000 1.003 151 N HN 0.201 nan 8.380 nan 0.000 0.424 152 C N 0.761 119.993 119.300 -0.113 0.000 2.413 152 C HA -0.039 4.424 4.460 0.005 0.000 0.277 152 C C 2.723 177.683 174.990 -0.050 0.000 1.228 152 C CA 0.262 59.231 59.018 -0.081 0.000 1.731 152 C CB -1.102 26.686 27.740 0.080 0.000 2.042 152 C HN 0.414 nan 8.230 nan 0.000 0.468 153 I N 0.111 120.696 120.570 0.025 0.000 2.315 153 I HA -0.179 3.994 4.170 0.005 0.000 0.248 153 I C 2.838 178.938 176.117 -0.028 0.000 1.117 153 I CA 1.321 62.641 61.300 0.034 0.000 1.404 153 I CB -0.546 37.378 38.000 -0.126 0.000 1.071 153 I HN 0.326 nan 8.210 nan 0.000 0.419 154 R N 1.118 121.537 120.500 -0.136 0.000 2.081 154 R HA -0.168 4.175 4.340 0.005 0.000 0.235 154 R C 2.390 178.624 176.300 -0.110 0.000 1.131 154 R CA 1.566 57.562 56.100 -0.174 0.000 0.960 154 R CB -0.218 29.854 30.300 -0.379 0.000 0.856 154 R HN 0.344 nan 8.270 nan 0.000 0.436 155 A N 0.147 122.881 122.820 -0.144 0.000 1.858 155 A HA -0.188 4.135 4.320 0.005 0.000 0.216 155 A C 1.932 179.535 177.584 0.032 0.000 1.190 155 A CA 1.259 53.293 52.037 -0.005 0.000 0.617 155 A CB -0.925 18.024 19.000 -0.085 0.000 0.827 155 A HN 0.435 nan 8.150 nan 0.000 0.443 156 Y N -0.080 120.189 120.300 -0.051 0.000 2.151 156 Y HA -0.217 4.336 4.550 0.005 0.000 0.284 156 Y C 2.578 178.507 175.900 0.047 0.000 1.166 156 Y CA 1.567 59.620 58.100 -0.078 0.000 1.163 156 Y CB -0.584 37.815 38.460 -0.103 0.000 0.974 156 Y HN 0.394 nan 8.280 nan 0.000 0.511 157 R N 0.551 121.163 120.500 0.187 0.000 2.066 157 R HA -0.170 4.173 4.340 0.005 0.000 0.232 157 R C 2.012 178.391 176.300 0.130 0.000 1.131 157 R CA 1.867 58.041 56.100 0.124 0.000 0.955 157 R CB -0.217 30.120 30.300 0.062 0.000 0.851 157 R HN 0.379 nan 8.270 nan 0.000 0.432 158 E N 0.442 120.723 120.200 0.135 0.000 2.085 158 E HA -0.207 4.146 4.350 0.005 0.000 0.194 158 E C 2.078 178.775 176.600 0.162 0.000 0.994 158 E CA 1.576 58.064 56.400 0.147 0.000 0.801 158 E CB -0.102 29.712 29.700 0.191 0.000 0.743 158 E HN 0.370 nan 8.360 nan 0.000 0.453 159 L N 0.279 121.627 121.223 0.208 0.000 2.093 159 L HA -0.123 4.220 4.340 0.005 0.000 0.208 159 L C 2.522 179.535 176.870 0.239 0.000 1.085 159 L CA 0.859 55.851 54.840 0.253 0.000 0.755 159 L CB -0.376 41.909 42.059 0.376 0.000 0.904 159 L HN 0.142 nan 8.230 nan 0.000 0.435 160 A N -0.148 122.821 122.820 0.249 0.000 1.897 160 A HA -0.171 4.152 4.320 0.005 0.000 0.215 160 A C 2.189 179.827 177.584 0.089 0.000 1.181 160 A CA 1.292 53.421 52.037 0.153 0.000 0.620 160 A CB -0.328 18.757 19.000 0.141 0.000 0.821 160 A HN 0.401 nan 8.150 nan 0.000 0.443 161 E N -0.174 120.080 120.200 0.091 0.000 2.106 161 E HA -0.106 4.247 4.350 0.005 0.000 0.192 161 E C 2.283 178.923 176.600 0.065 0.000 0.984 161 E CA 0.850 57.289 56.400 0.065 0.000 0.806 161 E CB -0.279 29.458 29.700 0.061 0.000 0.750 161 E HN 0.603 nan 8.360 nan 0.000 0.458 162 A N 1.450 124.318 122.820 0.080 0.000 1.978 162 A HA -0.174 4.149 4.320 0.005 0.000 0.220 162 A C 1.943 179.560 177.584 0.056 0.000 1.170 162 A CA 1.161 53.240 52.037 0.069 0.000 0.636 162 A CB -0.328 18.722 19.000 0.083 0.000 0.810 162 A HN 0.079 nan 8.150 nan 0.000 0.448 163 R N -1.632 118.901 120.500 0.054 0.000 2.310 163 R HA 0.215 4.558 4.340 0.005 0.000 0.202 163 R C 1.210 177.527 176.300 0.029 0.000 0.933 163 R CA 0.549 56.668 56.100 0.031 0.000 1.054 163 R CB 0.019 30.325 30.300 0.010 0.000 0.985 163 R HN 0.682 nan 8.270 nan 0.000 0.489 164 G N 0.063 108.887 108.800 0.040 0.000 2.201 164 G HA2 -0.251 3.712 3.960 0.005 0.000 0.212 164 G HA3 -0.251 3.712 3.960 0.005 0.000 0.212 164 G C 0.253 175.190 174.900 0.061 0.000 0.994 164 G CA -0.192 44.936 45.100 0.048 0.000 0.644 164 G HN 0.460 nan 8.290 nan 0.000 0.508 165 A N 0.606 123.452 122.820 0.044 0.000 2.483 165 A HA 0.568 4.891 4.320 0.005 0.000 0.238 165 A C 0.445 178.042 177.584 0.021 0.000 1.070 165 A CA 0.488 52.542 52.037 0.029 0.000 0.770 165 A CB 0.397 19.398 19.000 0.002 0.000 1.008 165 A HN 0.199 nan 8.150 nan 0.000 0.497 166 K N 1.295 121.687 120.400 -0.014 0.000 2.182 166 K HA 0.547 4.870 4.320 0.005 0.000 0.262 166 K C -1.269 175.250 176.600 -0.135 0.000 0.957 166 K CA -0.541 55.721 56.287 -0.040 0.000 0.842 166 K CB 1.896 34.400 32.500 0.006 0.000 1.099 166 K HN 0.340 nan 8.250 nan 0.000 0.438 167 V N 3.890 123.744 119.914 -0.100 0.000 2.376 167 V HA 0.233 4.356 4.120 0.005 0.000 0.287 167 V C -0.705 175.310 176.094 -0.132 0.000 1.015 167 V CA -0.988 61.238 62.300 -0.124 0.000 0.834 167 V CB 1.473 33.254 31.823 -0.071 0.000 1.001 167 V HN 0.507 nan 8.190 nan 0.000 0.428 168 L N 6.850 127.956 121.223 -0.194 0.000 2.259 168 L HA 0.606 4.949 4.340 0.005 0.000 0.288 168 L C 0.709 177.478 176.870 -0.168 0.000 1.051 168 L CA 0.467 55.200 54.840 -0.179 0.000 0.824 168 L CB 1.147 43.043 42.059 -0.271 0.000 1.206 168 L HN 0.857 nan 8.230 nan 0.000 0.429 169 T N 0.302 114.772 114.554 -0.140 0.000 2.881 169 T HA 0.303 4.656 4.350 0.005 0.000 0.278 169 T C 0.456 175.045 174.700 -0.184 0.000 0.982 169 T CA -0.249 61.715 62.100 -0.227 0.000 0.989 169 T CB 0.445 69.142 68.868 -0.286 0.000 1.058 169 T HN 0.645 nan 8.240 nan 0.000 0.529 170 H N -1.270 117.709 119.070 -0.152 0.000 2.690 170 H HA -0.125 4.434 4.556 0.005 0.000 0.309 170 H C -0.424 174.770 175.328 -0.223 0.000 1.138 170 H CA 1.201 57.124 56.048 -0.207 0.000 1.142 170 H CB -2.380 27.319 29.762 -0.106 0.000 1.410 170 H HN 0.739 nan 8.280 nan 0.000 0.409 171 T N 0.815 115.252 114.554 -0.196 0.000 2.864 171 T HA 0.329 4.681 4.350 0.005 0.000 0.299 171 T C 0.526 175.080 174.700 -0.243 0.000 1.011 171 T CA -0.754 61.244 62.100 -0.170 0.000 0.975 171 T CB 1.908 70.703 68.868 -0.120 0.000 0.962 171 T HN 0.280 nan 8.240 nan 0.000 0.448 172 R N 3.135 123.486 120.500 -0.248 0.000 2.234 172 R HA 0.501 4.844 4.340 0.005 0.000 0.324 172 R C -0.500 175.674 176.300 -0.210 0.000 1.054 172 R CA -0.382 55.550 56.100 -0.280 0.000 0.912 172 R CB 0.403 30.532 30.300 -0.285 0.000 1.030 172 R HN 0.400 nan 8.270 nan 0.000 0.455 173 V N 5.306 125.089 119.914 -0.219 0.000 2.555 173 V HA 0.042 4.165 4.120 0.005 0.000 0.286 173 V C 0.651 176.586 176.094 -0.264 0.000 1.044 173 V CA 0.350 62.499 62.300 -0.253 0.000 1.026 173 V CB 1.420 33.067 31.823 -0.294 0.000 0.981 173 V HN 0.946 nan 8.190 nan 0.000 0.480 174 E N 2.025 122.062 120.200 -0.271 0.000 2.465 174 E HA 0.191 4.543 4.350 0.005 0.000 0.209 174 E C -0.188 176.274 176.600 -0.230 0.000 0.951 174 E CA 0.037 56.321 56.400 -0.193 0.000 0.997 174 E CB 0.772 30.401 29.700 -0.118 0.000 1.025 174 E HN 0.725 nan 8.360 nan 0.000 0.500 175 D N -1.118 119.033 120.400 -0.415 0.000 2.653 175 D HA 0.300 4.943 4.640 0.005 0.000 0.258 175 D C -1.731 174.230 176.300 -0.566 0.000 1.252 175 D CA -0.583 53.218 54.000 -0.332 0.000 0.777 175 D CB 1.259 41.995 40.800 -0.107 0.000 1.339 175 D HN -0.196 nan 8.370 nan 0.000 0.422 176 F N 0.458 120.409 119.950 0.001 0.000 2.577 176 F HA 0.436 4.966 4.527 0.005 0.000 0.318 176 F C -0.149 175.631 175.800 -0.032 0.000 1.065 176 F CA -0.820 57.171 58.000 -0.015 0.000 0.929 176 F CB 1.978 40.965 39.000 -0.021 0.000 1.237 176 F HN -0.042 nan 8.300 nan 0.000 0.468 177 D N 2.472 122.958 120.400 0.142 0.000 2.473 177 D HA 0.374 5.017 4.640 0.005 0.000 0.253 177 D C -1.324 174.973 176.300 -0.005 0.000 1.233 177 D CA -0.201 53.828 54.000 0.048 0.000 0.908 177 D CB 0.882 41.700 40.800 0.029 0.000 1.170 177 D HN 0.217 nan 8.370 nan 0.000 0.558 178 I N 2.151 122.657 120.570 -0.107 0.000 2.377 178 I HA 0.421 4.594 4.170 0.005 0.000 0.293 178 I C 0.447 176.460 176.117 -0.173 0.000 0.987 178 I CA -0.610 60.549 61.300 -0.236 0.000 1.185 178 I CB 1.169 38.776 38.000 -0.654 0.000 1.341 178 I HN 0.190 nan 8.210 nan 0.000 0.455 179 S N 7.045 122.694 115.700 -0.085 0.000 2.638 179 S HA 0.511 4.984 4.470 0.005 0.000 0.302 179 S C -1.697 172.917 174.600 0.024 0.000 1.096 179 S CA -1.050 57.143 58.200 -0.011 0.000 0.953 179 S CB 2.104 65.309 63.200 0.009 0.000 1.107 179 S HN 0.454 nan 8.310 nan 0.000 0.503 180 P HA -0.123 nan 4.420 nan 0.000 0.218 180 P C 0.167 177.496 177.300 0.047 0.000 1.146 180 P CA 1.454 64.591 63.100 0.062 0.000 0.813 180 P CB -0.108 31.621 31.700 0.048 0.000 0.778 181 D N -1.590 118.833 120.400 0.038 0.000 2.535 181 D HA 0.129 4.772 4.640 0.005 0.000 0.229 181 D C 0.014 176.347 176.300 0.056 0.000 1.238 181 D CA -0.478 53.547 54.000 0.041 0.000 0.824 181 D CB -0.002 40.818 40.800 0.032 0.000 1.045 181 D HN 0.160 nan 8.370 nan 0.000 0.500 182 S N -0.988 114.742 115.700 0.050 0.000 2.578 182 S HA 0.582 5.055 4.470 0.005 0.000 0.272 182 S C -0.954 173.670 174.600 0.040 0.000 1.145 182 S CA -0.567 57.678 58.200 0.074 0.000 0.835 182 S CB 1.484 64.747 63.200 0.105 0.000 1.104 182 S HN 0.521 nan 8.310 nan 0.000 0.458 183 V N -1.038 118.908 119.914 0.053 0.000 2.823 183 V HA 0.948 5.071 4.120 0.005 0.000 0.312 183 V C -0.760 175.377 176.094 0.072 0.000 1.072 183 V CA -0.753 61.569 62.300 0.036 0.000 0.937 183 V CB 1.542 33.382 31.823 0.029 0.000 1.013 183 V HN 1.283 nan 8.190 nan 0.000 0.430 184 K N 3.270 123.719 120.400 0.081 0.000 2.501 184 K HA 0.761 5.084 4.320 0.005 0.000 0.252 184 K C -1.247 175.408 176.600 0.092 0.000 0.934 184 K CA -0.827 55.512 56.287 0.087 0.000 0.797 184 K CB 2.318 34.853 32.500 0.057 0.000 1.270 184 K HN 1.019 nan 8.250 nan 0.000 0.431 185 I N -0.729 119.884 120.570 0.071 0.000 2.693 185 I HA 0.564 4.737 4.170 0.005 0.000 0.303 185 I C -0.990 175.093 176.117 -0.057 0.000 1.025 185 I CA -0.759 60.517 61.300 -0.039 0.000 1.086 185 I CB 2.174 40.150 38.000 -0.040 0.000 1.268 185 I HN 0.532 nan 8.210 nan 0.000 0.440 186 E N 2.760 122.862 120.200 -0.162 0.000 2.210 186 E HA 0.570 4.923 4.350 0.005 0.000 0.266 186 E C -0.972 175.552 176.600 -0.126 0.000 0.883 186 E CA -0.752 55.578 56.400 -0.117 0.000 0.761 186 E CB 2.398 32.028 29.700 -0.117 0.000 1.156 186 E HN 0.844 nan 8.360 nan 0.000 0.412 187 T N -1.775 112.740 114.554 -0.064 0.000 2.864 187 T HA 0.523 4.875 4.350 0.005 0.000 0.299 187 T C 0.617 175.293 174.700 -0.041 0.000 1.166 187 T CA -0.339 61.726 62.100 -0.058 0.000 1.007 187 T CB 1.541 70.400 68.868 -0.014 0.000 1.219 187 T HN 0.329 nan 8.240 nan 0.000 0.506 188 A N 0.996 123.788 122.820 -0.047 0.000 2.070 188 A HA 0.028 4.350 4.320 0.005 0.000 0.220 188 A C 1.710 179.283 177.584 -0.019 0.000 1.159 188 A CA 1.430 53.446 52.037 -0.036 0.000 0.656 188 A CB -1.124 17.852 19.000 -0.041 0.000 0.800 188 A HN 0.903 nan 8.150 nan 0.000 0.453 189 N N -1.074 117.628 118.700 0.003 0.000 2.336 189 N HA 0.390 5.133 4.740 0.005 0.000 0.189 189 N C 0.440 175.977 175.510 0.046 0.000 1.113 189 N CA 0.311 53.380 53.050 0.033 0.000 0.858 189 N CB 0.454 38.974 38.487 0.055 0.000 0.970 189 N HN 0.583 nan 8.380 nan 0.000 0.471 190 G N 0.056 108.854 108.800 -0.002 0.000 2.347 190 G HA2 0.006 3.969 3.960 0.005 0.000 0.477 190 G HA3 0.006 3.969 3.960 0.005 0.000 0.477 190 G C -1.184 173.597 174.900 -0.198 0.000 1.349 190 G CA -0.686 44.336 45.100 -0.129 0.000 1.000 190 G HN 0.121 nan 8.290 nan 0.000 0.605 191 S N -0.958 114.510 115.700 -0.386 0.000 2.578 191 S HA 0.917 5.390 4.470 0.005 0.000 0.301 191 S C -1.056 173.171 174.600 -0.622 0.000 1.091 191 S CA -0.760 57.263 58.200 -0.296 0.000 1.032 191 S CB 2.079 65.191 63.200 -0.147 0.000 1.064 191 S HN 1.106 nan 8.310 nan 0.000 0.508 192 Y N -0.071 120.241 120.300 0.020 0.000 2.524 192 Y HA 0.626 5.179 4.550 0.005 0.000 0.347 192 Y C 0.421 176.364 175.900 0.071 0.000 1.005 192 Y CA -0.743 57.400 58.100 0.072 0.000 1.025 192 Y CB 2.471 40.970 38.460 0.065 0.000 1.275 192 Y HN 0.972 nan 8.280 nan 0.000 0.460 193 T N -0.570 114.129 114.554 0.242 0.000 2.924 193 T HA 1.006 5.359 4.350 0.005 0.000 0.291 193 T C -0.556 174.159 174.700 0.024 0.000 1.045 193 T CA -0.535 61.665 62.100 0.168 0.000 1.015 193 T CB 2.077 71.083 68.868 0.229 0.000 1.103 193 T HN 1.081 nan 8.240 nan 0.000 0.496 194 A N 0.835 123.623 122.820 -0.053 0.000 2.536 194 A HA 0.667 4.990 4.320 0.005 0.000 0.293 194 A C -0.221 177.356 177.584 -0.010 0.000 1.119 194 A CA -0.652 51.226 52.037 -0.266 0.000 0.654 194 A CB 0.622 19.573 19.000 -0.082 0.000 1.291 194 A HN 0.684 nan 8.150 nan 0.000 0.439 195 D N 0.157 120.567 120.400 0.017 0.000 2.240 195 D HA 0.147 4.790 4.640 0.005 0.000 0.206 195 D C -0.002 176.329 176.300 0.052 0.000 0.963 195 D CA 1.244 55.304 54.000 0.100 0.000 0.863 195 D CB 0.317 41.190 40.800 0.122 0.000 0.973 195 D HN 0.318 nan 8.370 nan 0.000 0.501 196 K N 0.277 120.693 120.400 0.027 0.000 2.435 196 K HA 0.527 4.850 4.320 0.005 0.000 0.251 196 K C -1.071 175.535 176.600 0.010 0.000 0.954 196 K CA -0.940 55.359 56.287 0.019 0.000 0.820 196 K CB 2.944 35.455 32.500 0.017 0.000 1.292 196 K HN -0.080 nan 8.250 nan 0.000 0.436 197 L N 1.894 123.122 121.223 0.008 0.000 2.410 197 L HA 0.580 4.922 4.340 0.005 0.000 0.270 197 L C -1.403 175.468 176.870 0.000 0.000 0.983 197 L CA -0.452 54.393 54.840 0.008 0.000 0.822 197 L CB 1.462 43.528 42.059 0.012 0.000 1.285 197 L HN 0.597 nan 8.230 nan 0.000 0.409 198 I N 5.250 125.820 120.570 -0.000 0.000 2.433 198 I HA 0.488 4.661 4.170 0.005 0.000 0.292 198 I C -0.921 175.203 176.117 0.011 0.000 1.001 198 I CA -0.926 60.373 61.300 -0.002 0.000 1.119 198 I CB 2.050 40.041 38.000 -0.015 0.000 1.289 198 I HN 0.277 nan 8.210 nan 0.000 0.438 199 V N 5.043 124.962 119.914 0.008 0.000 2.334 199 V HA 0.363 4.486 4.120 0.005 0.000 0.281 199 V C -0.020 176.110 176.094 0.060 0.000 1.016 199 V CA -0.363 61.952 62.300 0.025 0.000 0.832 199 V CB 1.321 33.110 31.823 -0.057 0.000 0.999 199 V HN 0.868 nan 8.190 nan 0.000 0.439 200 S N 3.630 119.382 115.700 0.087 0.000 2.407 200 S HA 0.405 4.878 4.470 0.005 0.000 0.166 200 S C 0.027 174.719 174.600 0.153 0.000 1.445 200 S CA -0.581 57.687 58.200 0.114 0.000 1.260 200 S CB 0.268 63.505 63.200 0.062 0.000 1.401 200 S HN 0.573 nan 8.310 nan 0.000 0.379 201 M N 2.079 121.797 119.600 0.198 0.000 2.581 201 M HA 0.287 4.770 4.480 0.005 0.000 0.224 201 M C 1.572 178.106 176.300 0.391 0.000 1.171 201 M CA 0.438 55.897 55.300 0.265 0.000 0.993 201 M CB -0.486 32.282 32.600 0.280 0.000 1.685 201 M HN 0.872 nan 8.290 nan 0.000 0.479 202 G N 1.555 110.551 108.800 0.327 0.000 2.634 202 G HA2 -0.419 3.544 3.960 0.005 0.000 0.309 202 G HA3 -0.419 3.544 3.960 0.005 0.000 0.309 202 G C 0.915 176.000 174.900 0.308 0.000 1.265 202 G CA 0.536 45.841 45.100 0.341 0.000 0.998 202 G HN 0.505 nan 8.290 nan 0.000 0.551 203 A N -1.327 121.642 122.820 0.248 0.000 2.032 203 A HA -0.053 4.270 4.320 0.005 0.000 0.221 203 A C 2.113 179.662 177.584 -0.059 0.000 1.165 203 A CA 2.261 54.289 52.037 -0.016 0.000 0.645 203 A CB -0.549 18.266 19.000 -0.309 0.000 0.807 203 A HN 0.727 nan 8.150 nan 0.000 0.453 204 W N -0.042 121.333 121.300 0.125 0.000 2.937 204 W HA -0.023 4.640 4.660 0.005 0.000 0.245 204 W C 1.536 178.118 176.519 0.105 0.000 1.306 204 W CA 0.580 57.991 57.345 0.111 0.000 1.470 204 W CB -0.670 28.860 29.460 0.117 0.000 1.132 204 W HN 0.589 nan 8.180 nan 0.000 0.675 205 N N 0.557 119.427 118.700 0.284 0.000 2.223 205 N HA -0.179 4.564 4.740 0.005 0.000 0.185 205 N C 2.006 177.593 175.510 0.129 0.000 1.016 205 N CA 1.924 55.088 53.050 0.190 0.000 0.863 205 N CB -0.198 38.378 38.487 0.148 0.000 0.983 205 N HN -0.064 nan 8.380 nan 0.000 0.429 206 S N 0.404 116.158 115.700 0.091 0.000 2.474 206 S HA -0.040 4.433 4.470 0.005 0.000 0.235 206 S C 1.414 176.045 174.600 0.053 0.000 0.997 206 S CA 0.811 59.037 58.200 0.044 0.000 0.949 206 S CB 0.040 63.237 63.200 -0.005 0.000 0.766 206 S HN 0.284 nan 8.310 nan 0.000 0.517 207 K N -0.557 119.901 120.400 0.096 0.000 2.399 207 K HA 0.340 4.663 4.320 0.005 0.000 0.196 207 K C 0.509 177.200 176.600 0.152 0.000 1.103 207 K CA -0.021 56.334 56.287 0.112 0.000 0.986 207 K CB 0.194 32.773 32.500 0.132 0.000 0.952 207 K HN 0.203 nan 8.250 nan 0.000 0.541 208 L N 0.632 121.972 121.223 0.196 0.000 2.731 208 L HA 0.207 4.550 4.340 0.005 0.000 0.240 208 L C 1.439 178.436 176.870 0.212 0.000 1.120 208 L CA 0.687 55.667 54.840 0.233 0.000 0.913 208 L CB -0.010 42.235 42.059 0.309 0.000 1.213 208 L HN 0.057 nan 8.230 nan 0.000 0.515 209 L N -0.394 120.909 121.223 0.134 0.000 2.275 209 L HA -0.131 4.212 4.340 0.005 0.000 0.215 209 L C 2.428 179.345 176.870 0.078 0.000 1.119 209 L CA 1.134 56.016 54.840 0.070 0.000 0.790 209 L CB -0.334 41.747 42.059 0.037 0.000 0.919 209 L HN 0.419 nan 8.230 nan 0.000 0.443 210 S N -0.955 114.803 115.700 0.097 0.000 2.442 210 S HA -0.138 4.335 4.470 0.005 0.000 0.236 210 S C 1.809 176.480 174.600 0.119 0.000 1.007 210 S CA 0.594 58.849 58.200 0.091 0.000 0.965 210 S CB -0.196 63.052 63.200 0.081 0.000 0.773 210 S HN 0.269 nan 8.310 nan 0.000 0.504 211 K N 1.002 121.501 120.400 0.165 0.000 2.504 211 K HA 0.242 4.565 4.320 0.005 0.000 0.195 211 K C 0.911 177.629 176.600 0.198 0.000 1.036 211 K CA 0.412 56.832 56.287 0.221 0.000 0.984 211 K CB -0.334 32.391 32.500 0.375 0.000 0.788 211 K HN 0.495 nan 8.250 nan 0.000 0.488 212 L N 0.422 121.718 121.223 0.120 0.000 3.066 212 L HA 0.181 4.524 4.340 0.005 0.000 0.265 212 L C 0.318 177.337 176.870 0.249 0.000 1.232 212 L CA -0.180 54.727 54.840 0.112 0.000 1.031 212 L CB -0.322 41.750 42.059 0.021 0.000 1.379 212 L HN 0.286 nan 8.230 nan 0.000 0.563 213 N N 0.874 119.674 118.700 0.167 0.000 2.741 213 N HA -0.192 4.551 4.740 0.005 0.000 0.250 213 N C -0.417 175.162 175.510 0.115 0.000 1.115 213 N CA 0.113 53.252 53.050 0.148 0.000 0.724 213 N CB -0.431 38.162 38.487 0.177 0.000 1.090 213 N HN 0.317 nan 8.380 nan 0.000 0.558 214 L N 0.482 121.752 121.223 0.077 0.000 2.325 214 L HA 0.391 4.734 4.340 0.005 0.000 0.278 214 L C -0.091 176.785 176.870 0.010 0.000 1.023 214 L CA -0.561 54.278 54.840 -0.001 0.000 0.811 214 L CB 1.587 43.605 42.059 -0.068 0.000 1.249 214 L HN 0.030 nan 8.230 nan 0.000 0.431 215 D N 3.706 124.103 120.400 -0.004 0.000 2.405 215 D HA 0.420 5.063 4.640 0.005 0.000 0.264 215 D C -0.964 175.334 176.300 -0.004 0.000 1.240 215 D CA -0.127 53.876 54.000 0.005 0.000 0.893 215 D CB 0.458 41.265 40.800 0.010 0.000 1.198 215 D HN 0.223 nan 8.370 nan 0.000 0.514 216 I N 2.452 123.020 120.570 -0.004 0.000 2.433 216 I HA 0.385 4.558 4.170 0.005 0.000 0.292 216 I C -2.116 174.004 176.117 0.005 0.000 1.001 216 I CA -2.338 58.959 61.300 -0.005 0.000 1.119 216 I CB 2.221 40.212 38.000 -0.015 0.000 1.289 216 I HN 0.042 nan 8.210 nan 0.000 0.438 217 P HA 0.288 nan 4.420 nan 0.000 0.271 217 P C -1.181 176.131 177.300 0.020 0.000 1.233 217 P CA 0.182 63.289 63.100 0.012 0.000 0.764 217 P CB 0.334 32.043 31.700 0.014 0.000 0.825 218 L N 3.332 124.566 121.223 0.019 0.000 2.441 218 L HA 0.402 4.745 4.340 0.005 0.000 0.270 218 L C -0.304 176.576 176.870 0.016 0.000 0.973 218 L CA -0.733 54.125 54.840 0.031 0.000 0.842 218 L CB 2.313 44.390 42.059 0.031 0.000 1.239 218 L HN 0.190 nan 8.230 nan 0.000 0.406 219 Q N 5.374 125.200 119.800 0.043 0.000 2.348 219 Q HA 0.529 4.872 4.340 0.005 0.000 0.265 219 Q C -2.686 173.301 176.000 -0.023 0.000 0.998 219 Q CA -1.785 53.997 55.803 -0.035 0.000 0.831 219 Q CB 2.258 30.970 28.738 -0.043 0.000 1.251 219 Q HN 0.155 nan 8.270 nan 0.000 0.456 220 P HA 0.235 nan 4.420 nan 0.000 0.278 220 P C -1.428 175.719 177.300 -0.254 0.000 1.238 220 P CA -0.050 62.994 63.100 -0.092 0.000 0.794 220 P CB 0.550 32.149 31.700 -0.168 0.000 0.955 221 Y N 0.216 120.442 120.300 -0.123 0.000 2.477 221 Y HA 0.440 4.993 4.550 0.005 0.000 0.347 221 Y C 0.767 176.500 175.900 -0.278 0.000 0.981 221 Y CA -0.931 57.035 58.100 -0.224 0.000 1.033 221 Y CB 2.204 40.505 38.460 -0.265 0.000 1.245 221 Y HN 0.155 nan 8.280 nan 0.000 0.455 222 R N 3.158 123.551 120.500 -0.178 0.000 2.216 222 R HA 0.289 4.632 4.340 0.005 0.000 0.332 222 R C -1.245 174.878 176.300 -0.295 0.000 1.056 222 R CA -0.290 55.687 56.100 -0.205 0.000 0.901 222 R CB 0.421 30.593 30.300 -0.213 0.000 1.039 222 R HN 0.613 nan 8.270 nan 0.000 0.456 223 Q N 4.527 124.155 119.800 -0.286 0.000 2.309 223 Q HA 0.229 4.572 4.340 0.005 0.000 0.270 223 Q C -0.430 175.508 176.000 -0.103 0.000 1.023 223 Q CA -0.680 54.922 55.803 -0.334 0.000 0.758 223 Q CB 2.046 30.332 28.738 -0.753 0.000 1.247 223 Q HN 0.594 nan 8.270 nan 0.000 0.455 224 V N -0.011 119.902 119.914 -0.002 0.000 2.966 224 V HA 0.913 5.036 4.120 0.005 0.000 0.317 224 V C 0.088 176.314 176.094 0.219 0.000 1.070 224 V CA -0.711 61.689 62.300 0.166 0.000 1.008 224 V CB 1.804 33.765 31.823 0.230 0.000 1.070 224 V HN 0.490 nan 8.190 nan 0.000 0.457 225 V N -0.807 119.270 119.914 0.270 0.000 3.049 225 V HA 1.047 5.170 4.120 0.005 0.000 0.309 225 V C -0.020 176.110 176.094 0.060 0.000 1.148 225 V CA 0.081 62.463 62.300 0.136 0.000 0.990 225 V CB 1.211 33.042 31.823 0.014 0.000 1.039 225 V HN 1.577 nan 8.190 nan 0.000 0.430 226 G N 1.191 109.965 108.800 -0.044 0.000 2.571 226 G HA2 0.758 4.721 3.960 0.005 0.000 0.304 226 G HA3 0.758 4.721 3.960 0.005 0.000 0.304 226 G C -1.793 172.879 174.900 -0.381 0.000 1.314 226 G CA -0.737 44.153 45.100 -0.349 0.000 0.975 226 G HN 0.647 nan 8.290 nan 0.000 0.485 227 F N 0.493 120.097 119.950 -0.577 0.000 2.444 227 F HA 0.602 5.132 4.527 0.005 0.000 0.342 227 F C -0.467 175.017 175.800 -0.528 0.000 1.121 227 F CA -0.583 57.226 58.000 -0.317 0.000 0.997 227 F CB 1.979 40.851 39.000 -0.215 0.000 1.130 227 F HN 0.214 nan 8.300 nan 0.000 0.454 228 F N 0.918 120.911 119.950 0.070 0.000 2.508 228 F HA 0.363 4.893 4.527 0.005 0.000 0.325 228 F C 0.180 175.977 175.800 -0.006 0.000 1.090 228 F CA -1.265 56.742 58.000 0.011 0.000 0.945 228 F CB 1.462 40.441 39.000 -0.036 0.000 1.156 228 F HN 0.315 nan 8.300 nan 0.000 0.463 229 E N 1.624 121.919 120.200 0.157 0.000 2.415 229 E HA 0.312 4.665 4.350 0.005 0.000 0.263 229 E C -1.012 175.623 176.600 0.059 0.000 0.995 229 E CA 0.378 56.830 56.400 0.087 0.000 0.915 229 E CB 0.517 30.255 29.700 0.062 0.000 0.951 229 E HN 0.582 nan 8.360 nan 0.000 0.449 230 S N 2.940 118.662 115.700 0.036 0.000 2.661 230 S HA 0.230 4.703 4.470 0.005 0.000 0.285 230 S C -1.268 173.383 174.600 0.086 0.000 1.138 230 S CA -0.968 57.230 58.200 -0.003 0.000 0.855 230 S CB 1.155 64.294 63.200 -0.102 0.000 1.136 230 S HN 0.631 nan 8.310 nan 0.000 0.484 231 D N 1.496 122.004 120.400 0.180 0.000 2.348 231 D HA 0.100 4.742 4.640 0.005 0.000 0.259 231 D C 0.856 177.255 176.300 0.165 0.000 1.296 231 D CA 0.056 54.156 54.000 0.167 0.000 0.931 231 D CB 0.446 41.357 40.800 0.185 0.000 1.067 231 D HN 0.344 nan 8.370 nan 0.000 0.503 232 E N 1.667 121.923 120.200 0.094 0.000 2.265 232 E HA -0.148 4.205 4.350 0.005 0.000 0.196 232 E C 1.678 178.301 176.600 0.038 0.000 0.996 232 E CA 0.659 57.102 56.400 0.072 0.000 0.832 232 E CB -0.088 29.648 29.700 0.060 0.000 0.756 232 E HN 0.594 nan 8.360 nan 0.000 0.491 233 S N -0.182 115.529 115.700 0.019 0.000 2.555 233 S HA 0.005 4.478 4.470 0.005 0.000 0.230 233 S C 1.548 176.118 174.600 -0.049 0.000 0.978 233 S CA 0.587 58.784 58.200 -0.004 0.000 0.934 233 S CB 0.161 63.359 63.200 -0.004 0.000 0.766 233 S HN 0.135 nan 8.310 nan 0.000 0.533 234 K N -0.836 119.487 120.400 -0.127 0.000 2.424 234 K HA 0.238 4.561 4.320 0.005 0.000 0.200 234 K C 0.461 176.773 176.600 -0.480 0.000 1.279 234 K CA 0.328 56.411 56.287 -0.340 0.000 0.918 234 K CB 0.146 32.249 32.500 -0.662 0.000 1.287 234 K HN 0.407 nan 8.250 nan 0.000 0.502 235 Y N 1.136 121.306 120.300 -0.217 0.000 2.468 235 Y HA 0.229 4.783 4.550 0.006 0.000 0.268 235 Y C 0.826 176.627 175.900 -0.166 0.000 1.177 235 Y CA -0.380 57.412 58.100 -0.513 0.000 1.265 235 Y CB 0.810 38.886 38.460 -0.641 0.000 1.103 235 Y HN -0.125 nan 8.280 nan 0.000 0.522 236 S N 0.779 116.520 115.700 0.068 0.000 2.580 236 S HA -0.005 4.468 4.470 0.005 0.000 0.274 236 S C 1.344 176.003 174.600 0.099 0.000 1.329 236 S CA -0.393 57.849 58.200 0.070 0.000 1.036 236 S CB 0.614 63.856 63.200 0.071 0.000 0.919 236 S HN 0.553 nan 8.310 nan 0.000 0.515 237 N N 3.092 121.799 118.700 0.011 0.000 2.272 237 N HA -0.138 4.605 4.740 0.005 0.000 0.185 237 N C 0.862 176.450 175.510 0.130 0.000 1.014 237 N CA 1.908 54.984 53.050 0.043 0.000 0.870 237 N CB -0.152 38.346 38.487 0.018 0.000 0.975 237 N HN 0.628 nan 8.380 nan 0.000 0.433 238 D N -0.230 120.242 120.400 0.120 0.000 2.218 238 D HA -0.117 4.526 4.640 0.005 0.000 0.204 238 D C 0.990 177.353 176.300 0.105 0.000 0.976 238 D CA 0.697 54.765 54.000 0.114 0.000 0.853 238 D CB -0.061 40.797 40.800 0.097 0.000 0.939 238 D HN 0.387 nan 8.370 nan 0.000 0.481 239 I N 0.720 121.357 120.570 0.112 0.000 3.884 239 I HA -0.002 4.171 4.170 0.005 0.000 0.330 239 I C -0.657 175.550 176.117 0.150 0.000 1.451 239 I CA 0.089 61.452 61.300 0.105 0.000 1.165 239 I CB -0.210 37.837 38.000 0.079 0.000 1.097 239 I HN -0.221 nan 8.210 nan 0.000 0.404 240 D N 0.127 120.631 120.400 0.173 0.000 2.870 240 D HA -0.304 4.339 4.640 0.005 0.000 0.228 240 D C 0.106 176.570 176.300 0.273 0.000 1.147 240 D CA 0.695 54.822 54.000 0.212 0.000 0.757 240 D CB -1.889 39.020 40.800 0.183 0.000 1.091 240 D HN 0.341 nan 8.370 nan 0.000 0.429 241 F N 1.447 121.478 119.950 0.135 0.000 2.495 241 F HA 0.292 4.822 4.527 0.006 0.000 0.365 241 F C -1.618 174.218 175.800 0.060 0.000 1.090 241 F CA -1.147 56.910 58.000 0.095 0.000 1.235 241 F CB 0.820 39.859 39.000 0.064 0.000 1.119 241 F HN -0.153 nan 8.300 nan 0.000 0.562 242 P HA 0.272 nan 4.420 nan 0.000 0.278 242 P C -0.503 176.769 177.300 -0.046 0.000 1.266 242 P CA -0.385 62.597 63.100 -0.197 0.000 0.807 242 P CB 1.021 32.564 31.700 -0.263 0.000 1.094 243 G N -0.184 108.612 108.800 -0.007 0.000 2.562 243 G HA2 0.582 4.545 3.960 0.005 0.000 0.275 243 G HA3 0.582 4.545 3.960 0.005 0.000 0.275 243 G C -0.981 173.865 174.900 -0.091 0.000 1.196 243 G CA -0.498 44.513 45.100 -0.148 0.000 0.908 243 G HN 0.581 nan 8.290 nan 0.000 0.524 244 F N -2.361 117.390 119.950 -0.331 0.000 2.719 244 F HA 0.701 5.231 4.527 0.004 0.000 0.309 244 F C -0.874 174.751 175.800 -0.291 0.000 1.138 244 F CA -1.662 56.156 58.000 -0.303 0.000 0.943 244 F CB 2.091 40.895 39.000 -0.327 0.000 1.304 244 F HN 0.595 nan 8.300 nan 0.000 0.445 245 M N 4.328 123.885 119.600 -0.072 0.000 2.183 245 M HA 0.696 5.179 4.480 0.005 0.000 0.277 245 M C -2.061 174.192 176.300 -0.078 0.000 0.995 245 M CA -0.593 54.631 55.300 -0.127 0.000 0.969 245 M CB 1.772 34.270 32.600 -0.170 0.000 1.659 245 M HN 0.991 nan 8.290 nan 0.000 0.462 246 V N 1.052 120.880 119.914 -0.143 0.000 3.040 246 V HA 0.751 4.874 4.120 0.005 0.000 0.312 246 V C -1.249 174.828 176.094 -0.028 0.000 1.115 246 V CA -0.663 61.514 62.300 -0.205 0.000 0.998 246 V CB 2.064 33.433 31.823 -0.757 0.000 1.042 246 V HN 0.932 nan 8.190 nan 0.000 0.433 247 E N 1.451 121.703 120.200 0.087 0.000 2.165 247 E HA 0.687 5.040 4.350 0.005 0.000 0.266 247 E C -0.771 175.950 176.600 0.202 0.000 0.889 247 E CA -0.705 55.773 56.400 0.130 0.000 0.756 247 E CB 1.982 31.751 29.700 0.116 0.000 1.131 247 E HN 1.055 nan 8.360 nan 0.000 0.411 248 V N 1.481 121.557 119.914 0.270 0.000 3.103 248 V HA 0.551 4.674 4.120 0.005 0.000 0.318 248 V C -2.138 174.114 176.094 0.262 0.000 1.114 248 V CA -1.942 60.545 62.300 0.311 0.000 1.020 248 V CB 1.108 33.157 31.823 0.376 0.000 1.085 248 V HN 0.589 nan 8.190 nan 0.000 0.446 249 P HA -0.119 nan 4.420 nan 0.000 0.217 249 P C 0.794 178.207 177.300 0.188 0.000 1.151 249 P CA 1.657 64.870 63.100 0.188 0.000 0.849 249 P CB -0.009 31.799 31.700 0.180 0.000 0.787 250 N N -0.867 117.981 118.700 0.246 0.000 2.313 250 N HA 0.226 4.969 4.740 0.005 0.000 0.207 250 N C 0.960 176.657 175.510 0.311 0.000 1.141 250 N CA 0.812 54.010 53.050 0.247 0.000 0.830 250 N CB 0.707 39.332 38.487 0.231 0.000 1.008 250 N HN 0.177 nan 8.380 nan 0.000 0.481 251 G N 0.115 109.082 108.800 0.278 0.000 2.346 251 G HA2 0.028 3.991 3.960 0.005 0.000 0.294 251 G HA3 0.028 3.991 3.960 0.005 0.000 0.294 251 G C -1.566 173.436 174.900 0.170 0.000 1.294 251 G CA -0.942 44.286 45.100 0.214 0.000 0.962 251 G HN 0.040 nan 8.290 nan 0.000 0.508 252 I N 0.504 121.088 120.570 0.024 0.000 2.412 252 I HA 0.592 4.764 4.170 0.005 0.000 0.296 252 I C -0.661 175.400 176.117 -0.094 0.000 0.987 252 I CA -0.726 60.560 61.300 -0.025 0.000 1.180 252 I CB 1.609 39.522 38.000 -0.145 0.000 1.340 252 I HN 0.487 nan 8.210 nan 0.000 0.455 253 Y N 4.930 125.196 120.300 -0.057 0.000 2.570 253 Y HA 0.570 5.123 4.550 0.005 0.000 0.345 253 Y C -0.646 175.107 175.900 -0.245 0.000 1.014 253 Y CA -0.778 57.191 58.100 -0.218 0.000 1.063 253 Y CB 2.048 40.087 38.460 -0.700 0.000 1.272 253 Y HN 0.436 nan 8.280 nan 0.000 0.477 254 Y N -1.053 119.099 120.300 -0.247 0.000 2.562 254 Y HA 0.989 5.542 4.550 0.004 0.000 0.345 254 Y C -0.513 174.857 175.900 -0.883 0.000 1.045 254 Y CA -1.614 56.134 58.100 -0.587 0.000 1.028 254 Y CB 1.734 39.874 38.460 -0.533 0.000 1.297 254 Y HN 0.730 nan 8.280 nan 0.000 0.463 255 G N 1.004 108.755 108.800 -1.748 0.000 2.608 255 G HA2 0.663 4.625 3.960 0.005 0.000 0.291 255 G HA3 0.663 4.625 3.960 0.005 0.000 0.291 255 G C -2.412 171.657 174.900 -1.385 0.000 1.425 255 G CA -1.145 43.044 45.100 -1.518 0.000 0.787 255 G HN 0.569 nan 8.290 nan 0.000 0.484 256 F N 0.457 120.216 119.950 -0.317 0.000 2.599 256 F HA 0.616 5.146 4.527 0.005 0.000 0.311 256 F C -2.001 173.828 175.800 0.048 0.000 1.076 256 F CA -1.894 56.059 58.000 -0.079 0.000 0.937 256 F CB 2.982 41.974 39.000 -0.014 0.000 1.282 256 F HN 0.248 nan 8.300 nan 0.000 0.460 257 P HA 0.036 nan 4.420 nan 0.000 0.274 257 P C -0.510 176.650 177.300 -0.234 0.000 1.256 257 P CA -0.309 62.849 63.100 0.096 0.000 0.795 257 P CB 1.274 33.011 31.700 0.062 0.000 1.038 258 S N 0.487 116.124 115.700 -0.105 0.000 2.531 258 S HA 0.289 4.762 4.470 0.005 0.000 0.279 258 S C -0.820 173.698 174.600 -0.137 0.000 1.305 258 S CA -0.413 57.763 58.200 -0.041 0.000 1.058 258 S CB -1.104 62.128 63.200 0.053 0.000 0.899 258 S HN 0.199 nan 8.310 nan 0.000 0.493 259 F N 3.020 123.085 119.950 0.190 0.000 2.388 259 F HA 0.498 5.028 4.527 0.004 0.000 0.358 259 F C 1.436 177.303 175.800 0.111 0.000 1.122 259 F CA -0.144 57.955 58.000 0.166 0.000 1.056 259 F CB 1.405 40.530 39.000 0.209 0.000 1.155 259 F HN 0.866 nan 8.300 nan 0.000 0.461 260 G N 2.142 111.092 108.800 0.250 0.000 2.283 260 G HA2 -0.029 3.934 3.960 0.005 0.000 0.280 260 G HA3 -0.029 3.934 3.960 0.005 0.000 0.280 260 G C 1.065 176.033 174.900 0.114 0.000 1.029 260 G CA 0.537 45.726 45.100 0.149 0.000 0.840 260 G HN 1.766 nan 8.290 nan 0.000 0.505 261 G N -2.304 106.564 108.800 0.114 0.000 2.148 261 G HA2 -0.179 3.784 3.960 0.005 0.000 0.254 261 G HA3 -0.179 3.784 3.960 0.005 0.000 0.254 261 G C 2.101 177.056 174.900 0.093 0.000 0.981 261 G CA 1.642 46.795 45.100 0.088 0.000 0.670 261 G HN 2.285 nan 8.290 nan 0.000 0.528 262 C N -0.411 118.971 119.300 0.137 0.000 2.437 262 C HA 0.531 4.994 4.460 0.005 0.000 0.283 262 C C 1.789 176.899 174.990 0.201 0.000 1.424 262 C CA 0.360 59.463 59.018 0.141 0.000 1.782 262 C CB -1.219 26.648 27.740 0.211 0.000 1.833 262 C HN 2.492 nan 8.230 nan 0.000 0.532 263 G N 0.186 109.098 108.800 0.186 0.000 2.712 263 G HA2 0.044 4.007 3.960 0.005 0.000 0.686 263 G HA3 0.044 4.007 3.960 0.005 0.000 0.686 263 G C -0.815 174.193 174.900 0.180 0.000 1.181 263 G CA -0.225 44.979 45.100 0.173 0.000 0.762 263 G HN 1.172 nan 8.290 nan 0.000 0.641 264 L N 0.796 122.074 121.223 0.091 0.000 2.490 264 L HA 0.595 4.937 4.340 0.005 0.000 0.274 264 L C 0.772 177.687 176.870 0.074 0.000 1.201 264 L CA -0.110 54.768 54.840 0.064 0.000 0.869 264 L CB 0.425 42.442 42.059 -0.070 0.000 1.123 264 L HN 0.760 nan 8.230 nan 0.000 0.484 265 K N 4.941 125.327 120.400 -0.025 0.000 2.164 265 K HA 0.612 4.935 4.320 0.005 0.000 0.258 265 K C -1.591 174.983 176.600 -0.043 0.000 0.951 265 K CA -0.793 55.309 56.287 -0.307 0.000 0.844 265 K CB 1.566 33.557 32.500 -0.848 0.000 1.099 265 K HN 0.580 nan 8.250 nan 0.000 0.435 266 L N 1.845 123.037 121.223 -0.052 0.000 2.424 266 L HA 0.741 5.084 4.340 0.005 0.000 0.258 266 L C -1.142 175.597 176.870 -0.217 0.000 0.995 266 L CA -0.100 54.676 54.840 -0.107 0.000 0.821 266 L CB 2.414 44.495 42.059 0.037 0.000 1.383 266 L HN 0.787 nan 8.230 nan 0.000 0.410 267 G N 1.169 109.607 108.800 -0.604 0.000 2.667 267 G HA2 0.422 4.385 3.960 0.005 0.000 0.298 267 G HA3 0.422 4.385 3.960 0.005 0.000 0.298 267 G C -2.412 172.228 174.900 -0.434 0.000 1.377 267 G CA -0.388 44.327 45.100 -0.642 0.000 0.964 267 G HN 0.443 nan 8.290 nan 0.000 0.493 268 Y N 1.627 121.806 120.300 -0.202 0.000 2.385 268 Y HA 0.388 4.940 4.550 0.005 0.000 0.341 268 Y C 1.023 176.895 175.900 -0.046 0.000 0.965 268 Y CA -1.202 56.737 58.100 -0.268 0.000 1.180 268 Y CB 1.169 39.562 38.460 -0.110 0.000 1.139 268 Y HN 0.768 nan 8.280 nan 0.000 0.502 269 H N 2.416 121.489 119.070 0.005 0.000 2.415 269 H HA -0.020 4.539 4.556 0.005 0.000 0.297 269 H C 1.638 176.873 175.328 -0.155 0.000 1.048 269 H CA 2.214 58.318 56.048 0.095 0.000 1.365 269 H CB 0.415 30.254 29.762 0.128 0.000 1.421 269 H HN 0.617 nan 8.280 nan 0.000 0.533 270 T N -2.284 112.038 114.554 -0.387 0.000 3.129 270 T HA 0.055 4.408 4.350 0.005 0.000 0.251 270 T C 0.121 174.519 174.700 -0.504 0.000 1.117 270 T CA -0.171 61.658 62.100 -0.451 0.000 1.034 270 T CB -0.388 68.315 68.868 -0.275 0.000 0.968 270 T HN 0.174 nan 8.240 nan 0.000 0.526 271 F N 0.698 120.119 119.950 -0.881 0.000 2.556 271 F HA 0.716 5.246 4.527 0.005 0.000 0.314 271 F C -0.266 175.249 175.800 -0.476 0.000 1.106 271 F CA -0.630 56.967 58.000 -0.671 0.000 0.911 271 F CB 1.687 40.216 39.000 -0.785 0.000 1.190 271 F HN 0.208 nan 8.300 nan 0.000 0.448 272 G N 3.751 111.643 108.800 -1.514 0.000 2.576 272 G HA2 0.462 4.425 3.960 0.005 0.000 0.290 272 G HA3 0.462 4.425 3.960 0.005 0.000 0.290 272 G C -2.234 172.132 174.900 -0.890 0.000 1.442 272 G CA -0.957 43.475 45.100 -1.115 0.000 0.792 272 G HN 0.591 nan 8.290 nan 0.000 0.491 273 Q N 0.719 120.142 119.800 -0.628 0.000 2.261 273 Q HA 0.412 4.755 4.340 0.005 0.000 0.252 273 Q C 0.053 175.837 176.000 -0.361 0.000 0.915 273 Q CA -0.154 55.386 55.803 -0.440 0.000 0.915 273 Q CB 1.447 29.910 28.738 -0.459 0.000 1.204 273 Q HN 0.405 nan 8.270 nan 0.000 0.421 274 K N 2.539 122.708 120.400 -0.386 0.000 2.412 274 K HA 0.335 4.658 4.320 0.005 0.000 0.281 274 K C -0.261 176.143 176.600 -0.326 0.000 1.027 274 K CA 0.023 55.986 56.287 -0.541 0.000 0.989 274 K CB 0.114 32.350 32.500 -0.441 0.000 0.935 274 K HN 0.540 nan 8.250 nan 0.000 0.475 275 I N -2.112 118.268 120.570 -0.316 0.000 3.352 275 I HA 0.386 4.559 4.170 0.005 0.000 0.316 275 I C -1.157 174.844 176.117 -0.192 0.000 1.214 275 I CA -0.941 60.241 61.300 -0.197 0.000 0.934 275 I CB 1.671 39.577 38.000 -0.156 0.000 1.310 275 I HN 0.371 nan 8.210 nan 0.000 0.475 276 D N 2.008 122.319 120.400 -0.148 0.000 2.375 276 D HA 0.405 5.048 4.640 0.005 0.000 0.247 276 D C -2.056 174.124 176.300 -0.200 0.000 1.061 276 D CA -1.987 51.919 54.000 -0.156 0.000 0.834 276 D CB 2.888 43.635 40.800 -0.089 0.000 1.247 276 D HN 0.426 nan 8.370 nan 0.000 0.489 277 P HA -0.092 nan 4.420 nan 0.000 0.223 277 P C 0.357 177.526 177.300 -0.219 0.000 1.144 277 P CA 0.868 63.626 63.100 -0.570 0.000 0.783 277 P CB 0.591 31.422 31.700 -1.448 0.000 0.771 278 D N -0.896 119.480 120.400 -0.040 0.000 2.360 278 D HA 0.009 4.652 4.640 0.005 0.000 0.210 278 D C 1.428 177.786 176.300 0.096 0.000 1.047 278 D CA 1.105 55.203 54.000 0.164 0.000 0.854 278 D CB 0.230 41.162 40.800 0.220 0.000 0.936 278 D HN 0.336 nan 8.370 nan 0.000 0.514 279 T N -2.072 112.499 114.554 0.029 0.000 3.058 279 T HA 0.212 4.565 4.350 0.005 0.000 0.278 279 T C 0.792 175.502 174.700 0.016 0.000 0.974 279 T CA -0.431 61.686 62.100 0.027 0.000 0.893 279 T CB 0.208 69.085 68.868 0.016 0.000 1.138 279 T HN 0.018 nan 8.240 nan 0.000 0.529 280 I N 2.457 123.026 120.570 -0.001 0.000 2.815 280 I HA 0.182 4.354 4.170 0.005 0.000 0.291 280 I C 0.088 176.228 176.117 0.039 0.000 1.209 280 I CA -0.166 61.136 61.300 0.004 0.000 1.431 280 I CB 0.538 38.520 38.000 -0.031 0.000 1.351 280 I HN 0.266 nan 8.210 nan 0.000 0.585 281 N N 6.033 124.775 118.700 0.069 0.000 2.420 281 N HA 0.219 4.962 4.740 0.005 0.000 0.249 281 N C 0.136 175.698 175.510 0.087 0.000 1.033 281 N CA -0.595 52.497 53.050 0.071 0.000 0.944 281 N CB 0.545 39.073 38.487 0.068 0.000 1.113 281 N HN 0.555 nan 8.380 nan 0.000 0.502 282 R N 1.887 122.429 120.500 0.070 0.000 2.391 282 R HA 0.032 4.374 4.340 0.005 0.000 0.249 282 R C -0.236 176.127 176.300 0.105 0.000 0.957 282 R CA 0.125 56.277 56.100 0.086 0.000 1.093 282 R CB 0.091 30.429 30.300 0.063 0.000 1.156 282 R HN 0.632 nan 8.270 nan 0.000 0.526 283 E N 1.207 121.465 120.200 0.095 0.000 2.200 283 E HA 0.057 4.409 4.350 0.005 0.000 0.283 283 E C -1.110 175.580 176.600 0.151 0.000 1.015 283 E CA -0.579 55.888 56.400 0.111 0.000 0.819 283 E CB 0.655 30.394 29.700 0.064 0.000 1.081 283 E HN -0.067 nan 8.360 nan 0.000 0.397 284 F N 3.798 123.788 119.950 0.067 0.000 2.484 284 F HA 0.382 4.912 4.527 0.005 0.000 0.360 284 F C 1.215 177.062 175.800 0.078 0.000 1.101 284 F CA 1.291 59.340 58.000 0.083 0.000 1.251 284 F CB 0.902 39.940 39.000 0.065 0.000 1.132 284 F HN 0.691 nan 8.300 nan 0.000 0.570 285 G N 3.287 111.773 108.800 -0.524 0.000 2.194 285 G HA2 -0.288 3.675 3.960 0.005 0.000 0.236 285 G HA3 -0.288 3.675 3.960 0.005 0.000 0.236 285 G C 0.774 175.625 174.900 -0.082 0.000 0.987 285 G CA 0.435 45.408 45.100 -0.211 0.000 0.635 285 G HN 1.509 nan 8.290 nan 0.000 0.520 286 V N -2.614 117.255 119.914 -0.075 0.000 2.759 286 V HA 0.309 4.432 4.120 0.005 0.000 0.256 286 V C 1.171 177.131 176.094 -0.223 0.000 1.080 286 V CA 1.084 63.299 62.300 -0.141 0.000 1.101 286 V CB -0.705 30.998 31.823 -0.201 0.000 0.698 286 V HN 0.423 nan 8.190 nan 0.000 0.477 287 Y N 1.283 121.533 120.300 -0.085 0.000 2.341 287 Y HA 0.522 5.075 4.550 0.005 0.000 0.337 287 Y C -1.166 174.704 175.900 -0.050 0.000 1.014 287 Y CA -2.289 55.785 58.100 -0.043 0.000 1.111 287 Y CB 1.677 40.126 38.460 -0.018 0.000 1.194 287 Y HN -0.087 nan 8.280 nan 0.000 0.462 288 P HA -0.177 nan 4.420 nan 0.000 0.219 288 P C 0.257 177.610 177.300 0.088 0.000 1.146 288 P CA 1.526 64.674 63.100 0.080 0.000 0.808 288 P CB 0.446 32.186 31.700 0.066 0.000 0.779 289 E N 0.015 120.288 120.200 0.122 0.000 2.268 289 E HA -0.143 4.210 4.350 0.005 0.000 0.195 289 E C 1.690 178.361 176.600 0.119 0.000 0.995 289 E CA 0.862 57.332 56.400 0.116 0.000 0.836 289 E CB -0.795 28.988 29.700 0.139 0.000 0.763 289 E HN 0.247 nan 8.360 nan 0.000 0.491 290 D N 0.800 121.217 120.400 0.027 0.000 2.106 290 D HA -0.225 4.418 4.640 0.005 0.000 0.191 290 D C 1.827 178.142 176.300 0.025 0.000 0.997 290 D CA 1.467 55.373 54.000 -0.158 0.000 0.834 290 D CB -0.081 40.302 40.800 -0.695 0.000 0.956 290 D HN 0.345 nan 8.370 nan 0.000 0.448 291 E N -0.167 120.094 120.200 0.102 0.000 2.216 291 E HA -0.060 4.293 4.350 0.005 0.000 0.192 291 E C 1.919 178.681 176.600 0.269 0.000 0.973 291 E CA 0.639 57.255 56.400 0.361 0.000 0.851 291 E CB 0.217 30.152 29.700 0.392 0.000 0.804 291 E HN 0.212 nan 8.360 nan 0.000 0.477 292 S N 0.180 115.978 115.700 0.164 0.000 2.406 292 S HA -0.095 4.378 4.470 0.005 0.000 0.228 292 S C 1.582 176.238 174.600 0.092 0.000 1.020 292 S CA 1.186 59.452 58.200 0.110 0.000 0.965 292 S CB -0.525 62.718 63.200 0.072 0.000 0.798 292 S HN 0.289 nan 8.310 nan 0.000 0.488 293 N N 1.311 120.082 118.700 0.118 0.000 2.244 293 N HA 0.105 4.848 4.740 0.005 0.000 0.183 293 N C 1.661 177.239 175.510 0.114 0.000 1.016 293 N CA 1.181 54.278 53.050 0.078 0.000 0.866 293 N CB -0.291 38.281 38.487 0.143 0.000 0.980 293 N HN 0.377 nan 8.380 nan 0.000 0.430 294 L N 0.600 121.933 121.223 0.184 0.000 2.044 294 L HA -0.055 4.288 4.340 0.005 0.000 0.205 294 L C 2.304 179.163 176.870 -0.017 0.000 1.075 294 L CA 0.994 55.927 54.840 0.155 0.000 0.747 294 L CB -0.311 41.945 42.059 0.329 0.000 0.903 294 L HN 0.099 nan 8.230 nan 0.000 0.435 295 R N 0.171 120.649 120.500 -0.037 0.000 2.115 295 R HA -0.086 4.257 4.340 0.005 0.000 0.230 295 R C 2.430 178.673 176.300 -0.096 0.000 1.111 295 R CA 1.087 57.105 56.100 -0.137 0.000 0.976 295 R CB -0.433 29.832 30.300 -0.058 0.000 0.870 295 R HN 0.340 nan 8.270 nan 0.000 0.445 296 A N 0.929 123.723 122.820 -0.042 0.000 1.908 296 A HA -0.220 4.103 4.320 0.005 0.000 0.218 296 A C 1.926 179.455 177.584 -0.090 0.000 1.181 296 A CA 1.290 53.293 52.037 -0.056 0.000 0.627 296 A CB -0.565 18.423 19.000 -0.021 0.000 0.818 296 A HN 0.395 nan 8.150 nan 0.000 0.445 297 F N 0.361 120.154 119.950 -0.261 0.000 2.098 297 F HA -0.036 4.494 4.527 0.004 0.000 0.294 297 F C 1.925 177.628 175.800 -0.161 0.000 1.107 297 F CA 1.540 59.346 58.000 -0.324 0.000 1.234 297 F CB -0.253 38.234 39.000 -0.856 0.000 1.002 297 F HN 0.130 nan 8.300 nan 0.000 0.472 298 L N 0.803 121.994 121.223 -0.053 0.000 1.989 298 L HA -0.258 4.085 4.340 0.005 0.000 0.211 298 L C 2.609 179.321 176.870 -0.263 0.000 1.071 298 L CA 2.147 56.886 54.840 -0.167 0.000 0.749 298 L CB -1.253 40.639 42.059 -0.277 0.000 0.890 298 L HN 0.327 nan 8.230 nan 0.000 0.431 299 E N 0.186 120.241 120.200 -0.243 0.000 2.209 299 E HA -0.296 4.057 4.350 0.005 0.000 0.196 299 E C 1.889 178.309 176.600 -0.300 0.000 0.993 299 E CA 1.551 57.814 56.400 -0.227 0.000 0.819 299 E CB -0.181 29.413 29.700 -0.177 0.000 0.745 299 E HN 0.478 nan 8.360 nan 0.000 0.477 300 E N 0.295 120.237 120.200 -0.430 0.000 2.075 300 E HA -0.076 4.277 4.350 0.005 0.000 0.190 300 E C 1.113 177.200 176.600 -0.854 0.000 0.969 300 E CA 1.065 57.061 56.400 -0.675 0.000 0.815 300 E CB -0.082 29.090 29.700 -0.880 0.000 0.776 300 E HN 0.469 nan 8.360 nan 0.000 0.457 301 Y N -1.158 118.788 120.300 -0.590 0.000 2.498 301 Y HA 0.412 4.965 4.550 0.004 0.000 0.259 301 Y C 0.621 176.352 175.900 -0.282 0.000 1.086 301 Y CA 0.128 57.908 58.100 -0.533 0.000 1.287 301 Y CB 0.691 38.643 38.460 -0.846 0.000 1.146 301 Y HN -0.092 nan 8.280 nan 0.000 0.523 302 M N 1.520 121.052 119.600 -0.114 0.000 2.850 302 M HA 0.227 4.709 4.480 0.005 0.000 0.288 302 M C -2.233 174.003 176.300 -0.106 0.000 1.450 302 M CA -1.147 54.162 55.300 0.014 0.000 0.555 302 M CB 1.473 34.086 32.600 0.022 0.000 1.507 302 M HN -0.175 nan 8.290 nan 0.000 0.415 303 P HA -0.115 nan 4.420 nan 0.000 0.218 303 P C 1.233 178.494 177.300 -0.066 0.000 1.148 303 P CA 1.551 64.591 63.100 -0.100 0.000 0.822 303 P CB 0.116 31.759 31.700 -0.096 0.000 0.784 304 G N -0.434 108.403 108.800 0.062 0.000 2.848 304 G HA2 0.152 4.114 3.960 0.005 0.000 0.208 304 G HA3 0.152 4.114 3.960 0.005 0.000 0.208 304 G C 1.090 175.908 174.900 -0.136 0.000 1.152 304 G CA 0.462 45.638 45.100 0.125 0.000 0.789 304 G HN 0.428 nan 8.290 nan 0.000 0.531 305 A N 0.155 122.646 122.820 -0.549 0.000 2.793 305 A HA 0.395 4.718 4.320 0.005 0.000 0.301 305 A C 0.555 177.910 177.584 -0.382 0.000 1.172 305 A CA -0.528 51.082 52.037 -0.711 0.000 0.973 305 A CB -0.356 17.846 19.000 -1.331 0.000 1.164 305 A HN 0.305 nan 8.150 nan 0.000 0.542 306 N N 0.247 118.798 118.700 -0.248 0.000 2.541 306 N HA 0.256 4.999 4.740 0.005 0.000 0.297 306 N C 0.683 176.158 175.510 -0.058 0.000 1.503 306 N CA 0.085 52.997 53.050 -0.230 0.000 0.919 306 N CB 0.340 38.699 38.487 -0.214 0.000 1.305 306 N HN 0.445 nan 8.380 nan 0.000 0.501 307 G N -0.091 108.732 108.800 0.038 0.000 2.630 307 G HA2 0.130 4.092 3.960 0.005 0.000 0.223 307 G HA3 0.130 4.092 3.960 0.005 0.000 0.223 307 G C -0.204 174.805 174.900 0.183 0.000 1.434 307 G CA -0.342 44.811 45.100 0.088 0.000 1.057 307 G HN 0.300 nan 8.290 nan 0.000 0.570 308 E N -0.643 119.630 120.200 0.121 0.000 2.442 308 E HA 0.029 4.382 4.350 0.005 0.000 0.262 308 E C -0.404 176.248 176.600 0.087 0.000 1.004 308 E CA -0.342 56.120 56.400 0.103 0.000 0.928 308 E CB 0.884 30.612 29.700 0.047 0.000 0.937 308 E HN 0.201 nan 8.360 nan 0.000 0.446 309 L N 4.368 125.605 121.223 0.024 0.000 2.418 309 L HA 0.011 4.354 4.340 0.005 0.000 0.274 309 L C 0.613 177.367 176.870 -0.193 0.000 1.135 309 L CA 0.793 55.495 54.840 -0.230 0.000 0.870 309 L CB 0.448 42.384 42.059 -0.205 0.000 1.154 309 L HN 0.464 nan 8.230 nan 0.000 0.462 310 K N 4.301 124.563 120.400 -0.230 0.000 2.242 310 K HA 0.198 4.521 4.320 0.005 0.000 0.200 310 K C 0.275 176.741 176.600 -0.224 0.000 1.050 310 K CA 0.267 56.457 56.287 -0.161 0.000 0.981 310 K CB 0.391 32.831 32.500 -0.100 0.000 0.795 310 K HN 0.619 nan 8.250 nan 0.000 0.477 311 R N -0.377 119.947 120.500 -0.295 0.000 2.687 311 R HA 0.326 4.669 4.340 0.005 0.000 0.265 311 R C -1.804 174.269 176.300 -0.379 0.000 1.048 311 R CA -0.553 55.347 56.100 -0.332 0.000 0.884 311 R CB 1.605 31.610 30.300 -0.493 0.000 1.258 311 R HN 0.145 nan 8.270 nan 0.000 0.469 312 G N 0.718 109.259 108.800 -0.431 0.000 2.619 312 G HA2 0.800 4.762 3.960 0.005 0.000 0.296 312 G HA3 0.800 4.762 3.960 0.005 0.000 0.296 312 G C -1.713 173.118 174.900 -0.115 0.000 1.334 312 G CA -0.266 44.434 45.100 -0.667 0.000 0.934 312 G HN 0.707 nan 8.290 nan 0.000 0.476 313 A N -0.299 122.577 122.820 0.093 0.000 2.556 313 A HA 0.837 5.160 4.320 0.005 0.000 0.294 313 A C -1.439 176.301 177.584 0.260 0.000 1.091 313 A CA -0.598 51.554 52.037 0.192 0.000 0.704 313 A CB 2.074 21.163 19.000 0.148 0.000 1.300 313 A HN 1.324 nan 8.150 nan 0.000 0.406 314 V N 0.518 120.581 119.914 0.248 0.000 2.483 314 V HA 0.603 4.726 4.120 0.005 0.000 0.297 314 V C -0.210 175.986 176.094 0.170 0.000 1.027 314 V CA -0.424 61.989 62.300 0.189 0.000 0.855 314 V CB 0.882 32.811 31.823 0.176 0.000 0.995 314 V HN 1.386 nan 8.190 nan 0.000 0.424 315 C N 6.173 125.495 119.300 0.038 0.000 3.259 315 C HA 0.861 5.324 4.460 0.005 0.000 0.328 315 C C -0.894 174.098 174.990 0.003 0.000 1.425 315 C CA -0.660 58.365 59.018 0.012 0.000 1.465 315 C CB 2.024 29.610 27.740 -0.256 0.000 1.890 315 C HN 0.877 nan 8.230 nan 0.000 0.450 316 M N 2.627 122.264 119.600 0.061 0.000 2.465 316 M HA 0.519 5.002 4.480 0.005 0.000 0.316 316 M C -1.555 174.895 176.300 0.251 0.000 1.121 316 M CA -0.360 54.978 55.300 0.062 0.000 0.934 316 M CB 1.930 34.541 32.600 0.018 0.000 1.692 316 M HN 0.606 nan 8.290 nan 0.000 0.444 317 Y N 0.281 120.618 120.300 0.061 0.000 2.457 317 Y HA 0.584 5.137 4.550 0.005 0.000 0.333 317 Y C 0.183 176.152 175.900 0.115 0.000 1.119 317 Y CA -1.599 56.550 58.100 0.081 0.000 1.143 317 Y CB 1.963 40.437 38.460 0.023 0.000 1.230 317 Y HN 0.485 nan 8.280 nan 0.000 0.469 318 T N 3.513 118.235 114.554 0.280 0.000 2.930 318 T HA 0.368 4.721 4.350 0.005 0.000 0.313 318 T C -0.476 174.330 174.700 0.176 0.000 1.019 318 T CA -0.949 61.270 62.100 0.199 0.000 1.004 318 T CB 0.315 69.271 68.868 0.146 0.000 0.987 318 T HN 0.319 nan 8.240 nan 0.000 0.456 319 K N 2.300 122.825 120.400 0.207 0.000 2.130 319 K HA 0.625 4.948 4.320 0.005 0.000 0.268 319 K C 0.674 177.337 176.600 0.105 0.000 0.983 319 K CA -0.826 55.547 56.287 0.142 0.000 0.893 319 K CB 1.132 33.707 32.500 0.126 0.000 1.066 319 K HN 0.610 nan 8.250 nan 0.000 0.450 320 T N -1.253 113.344 114.554 0.071 0.000 2.936 320 T HA 0.281 4.634 4.350 0.005 0.000 0.282 320 T C 1.437 176.159 174.700 0.037 0.000 1.003 320 T CA -0.924 61.207 62.100 0.051 0.000 1.005 320 T CB 0.663 69.562 68.868 0.052 0.000 1.097 320 T HN 0.431 nan 8.240 nan 0.000 0.532 321 L N 0.653 121.894 121.223 0.030 0.000 2.079 321 L HA -0.059 4.284 4.340 0.005 0.000 0.210 321 L C 2.016 178.883 176.870 -0.005 0.000 1.081 321 L CA 1.733 56.584 54.840 0.017 0.000 0.752 321 L CB -0.537 41.533 42.059 0.019 0.000 0.896 321 L HN 0.827 nan 8.230 nan 0.000 0.433 322 D N -1.727 118.669 120.400 -0.007 0.000 2.349 322 D HA -0.069 4.574 4.640 0.005 0.000 0.214 322 D C 0.499 176.653 176.300 -0.243 0.000 1.063 322 D CA -0.089 53.874 54.000 -0.062 0.000 0.847 322 D CB -0.102 40.732 40.800 0.057 0.000 0.933 322 D HN 0.269 nan 8.370 nan 0.000 0.513 323 E N -0.466 119.663 120.200 -0.119 0.000 2.971 323 E HA -0.207 4.146 4.350 0.005 0.000 0.278 323 E C -0.480 176.103 176.600 -0.028 0.000 1.009 323 E CA 0.657 57.010 56.400 -0.078 0.000 0.862 323 E CB -1.371 28.253 29.700 -0.128 0.000 1.436 323 E HN 0.582 nan 8.360 nan 0.000 0.434 324 H N -0.734 118.443 119.070 0.178 0.000 2.533 324 H HA 0.334 4.893 4.556 0.005 0.000 0.343 324 H C 0.751 176.188 175.328 0.182 0.000 1.160 324 H CA -0.616 55.533 56.048 0.168 0.000 1.218 324 H CB 0.531 30.356 29.762 0.105 0.000 1.566 324 H HN -0.142 nan 8.280 nan 0.000 0.522 325 F N 0.648 120.745 119.950 0.244 0.000 2.472 325 F HA 0.204 4.733 4.527 0.005 0.000 0.312 325 F C 1.003 176.703 175.800 -0.167 0.000 1.256 325 F CA -0.449 57.348 58.000 -0.337 0.000 1.275 325 F CB 0.002 38.425 39.000 -0.961 0.000 1.228 325 F HN 0.241 nan 8.300 nan 0.000 0.567 326 I N 2.125 122.585 120.570 -0.184 0.000 2.439 326 I HA 0.386 4.559 4.170 0.005 0.000 0.285 326 I C -1.016 175.029 176.117 -0.119 0.000 1.021 326 I CA -0.126 61.132 61.300 -0.070 0.000 1.091 326 I CB 1.377 39.328 38.000 -0.082 0.000 1.242 326 I HN 0.297 nan 8.210 nan 0.000 0.439 327 I N 5.620 126.191 120.570 0.003 0.000 2.531 327 I HA 0.480 4.653 4.170 0.005 0.000 0.283 327 I C -1.268 174.882 176.117 0.054 0.000 1.083 327 I CA -0.224 61.082 61.300 0.010 0.000 1.071 327 I CB 1.745 39.734 38.000 -0.018 0.000 1.210 327 I HN 0.490 nan 8.210 nan 0.000 0.450 328 D N 4.596 125.015 120.400 0.031 0.000 2.808 328 D HA 0.411 5.054 4.640 0.005 0.000 0.294 328 D C -1.351 174.967 176.300 0.029 0.000 1.278 328 D CA -0.415 53.604 54.000 0.032 0.000 0.756 328 D CB 1.795 42.609 40.800 0.023 0.000 1.271 328 D HN 0.229 nan 8.370 nan 0.000 0.425 329 L N 1.471 122.716 121.223 0.036 0.000 2.418 329 L HA 0.239 4.582 4.340 0.005 0.000 0.265 329 L C 0.834 177.752 176.870 0.079 0.000 1.143 329 L CA -0.626 54.251 54.840 0.062 0.000 0.809 329 L CB 0.616 42.710 42.059 0.059 0.000 1.124 329 L HN 0.432 nan 8.230 nan 0.000 0.456 330 H N 4.948 124.028 119.070 0.018 0.000 3.004 330 H HA 0.029 4.588 4.556 0.005 0.000 0.316 330 H C -1.697 173.628 175.328 -0.006 0.000 1.014 330 H CA -1.571 54.489 56.048 0.020 0.000 1.454 330 H CB 1.327 31.133 29.762 0.074 0.000 1.472 330 H HN 0.349 nan 8.280 nan 0.000 0.571 331 P HA -0.180 nan 4.420 nan 0.000 0.217 331 P C 0.379 177.727 177.300 0.080 0.000 1.148 331 P CA 1.504 64.629 63.100 0.041 0.000 0.834 331 P CB 0.389 32.062 31.700 -0.044 0.000 0.783 332 E N -2.125 118.202 120.200 0.211 0.000 2.460 332 E HA 0.031 4.384 4.350 0.005 0.000 0.200 332 E C 0.261 176.491 176.600 -0.617 0.000 1.011 332 E CA 0.146 56.403 56.400 -0.240 0.000 0.912 332 E CB 0.091 29.549 29.700 -0.404 0.000 0.953 332 E HN 0.481 nan 8.360 nan 0.000 0.494 333 H N 0.096 119.169 119.070 0.005 0.000 2.906 333 H HA 0.117 4.676 4.556 0.005 0.000 0.324 333 H C 0.524 175.854 175.328 0.004 0.000 0.973 333 H CA -0.349 55.651 56.048 -0.080 0.000 1.321 333 H CB 1.750 31.354 29.762 -0.262 0.000 1.535 333 H HN 0.019 nan 8.280 nan 0.000 0.518 334 S N 1.809 117.564 115.700 0.092 0.000 2.555 334 S HA -0.154 4.319 4.470 0.005 0.000 0.230 334 S C 1.041 175.683 174.600 0.068 0.000 0.978 334 S CA 0.616 58.858 58.200 0.070 0.000 0.934 334 S CB -0.168 63.058 63.200 0.044 0.000 0.766 334 S HN 0.615 nan 8.310 nan 0.000 0.533 335 N N 0.893 119.639 118.700 0.076 0.000 2.276 335 N HA 0.174 4.916 4.740 0.005 0.000 0.212 335 N C -0.578 174.952 175.510 0.034 0.000 1.127 335 N CA -0.283 52.796 53.050 0.048 0.000 0.834 335 N CB 0.271 38.782 38.487 0.040 0.000 1.014 335 N HN 0.310 nan 8.380 nan 0.000 0.491 336 V N 0.591 120.539 119.914 0.057 0.000 2.577 336 V HA 0.403 4.526 4.120 0.005 0.000 0.303 336 V C -0.547 175.590 176.094 0.071 0.000 1.042 336 V CA -0.935 61.389 62.300 0.039 0.000 0.872 336 V CB 2.133 33.964 31.823 0.014 0.000 0.998 336 V HN -0.077 nan 8.190 nan 0.000 0.423 337 V N 5.674 125.610 119.914 0.037 0.000 2.483 337 V HA 0.570 4.693 4.120 0.005 0.000 0.295 337 V C -0.356 175.753 176.094 0.025 0.000 1.035 337 V CA -0.583 61.737 62.300 0.035 0.000 0.896 337 V CB 1.922 33.757 31.823 0.019 0.000 0.986 337 V HN 0.583 nan 8.190 nan 0.000 0.447 338 I N 3.414 123.999 120.570 0.025 0.000 2.474 338 I HA 0.751 4.924 4.170 0.005 0.000 0.294 338 I C 0.142 176.273 176.117 0.023 0.000 1.005 338 I CA -0.599 60.709 61.300 0.014 0.000 1.113 338 I CB 1.709 39.702 38.000 -0.012 0.000 1.289 338 I HN 0.730 nan 8.210 nan 0.000 0.436 339 A N 4.995 127.849 122.820 0.056 0.000 2.410 339 A HA 0.907 5.230 4.320 0.005 0.000 0.289 339 A C -0.508 177.177 177.584 0.169 0.000 1.200 339 A CA -0.287 51.826 52.037 0.128 0.000 0.751 339 A CB 1.214 20.331 19.000 0.195 0.000 1.161 339 A HN 0.936 nan 8.150 nan 0.000 0.459 340 A N 0.865 123.639 122.820 -0.076 0.000 2.568 340 A HA 0.853 5.176 4.320 0.005 0.000 0.291 340 A C 0.719 178.068 177.584 -0.392 0.000 1.159 340 A CA -0.043 51.944 52.037 -0.082 0.000 0.679 340 A CB 0.174 19.174 19.000 -0.001 0.000 1.285 340 A HN 2.577 nan 8.150 nan 0.000 0.428 341 G N -1.242 107.473 108.800 -0.143 0.000 2.323 341 G HA2 -0.219 3.744 3.960 0.005 0.000 0.292 341 G HA3 -0.219 3.744 3.960 0.005 0.000 0.292 341 G C 0.194 174.981 174.900 -0.188 0.000 1.040 341 G CA 0.752 45.786 45.100 -0.110 0.000 0.942 341 G HN 0.973 nan 8.290 nan 0.000 0.506 342 F N 0.931 120.854 119.950 -0.046 0.000 2.722 342 F HA 0.128 4.657 4.527 0.005 0.000 0.298 342 F C 2.026 177.811 175.800 -0.025 0.000 1.175 342 F CA 1.001 58.860 58.000 -0.235 0.000 1.462 342 F CB 0.093 38.786 39.000 -0.511 0.000 1.111 342 F HN 0.369 nan 8.300 nan 0.000 0.592 343 S N 0.250 116.032 115.700 0.136 0.000 3.462 343 S HA -0.206 4.267 4.470 0.005 0.000 0.370 343 S C 1.577 176.157 174.600 -0.034 0.000 1.028 343 S CA 0.617 58.886 58.200 0.116 0.000 1.119 343 S CB -1.909 61.417 63.200 0.210 0.000 0.906 343 S HN 1.037 nan 8.310 nan 0.000 0.471 344 G N 0.615 109.240 108.800 -0.291 0.000 2.184 344 G HA2 -0.336 3.627 3.960 0.005 0.000 0.264 344 G HA3 -0.336 3.627 3.960 0.005 0.000 0.264 344 G C -0.088 174.644 174.900 -0.281 0.000 0.975 344 G CA 1.045 45.556 45.100 -0.982 0.000 0.642 344 G HN 1.610 nan 8.290 nan 0.000 0.536 345 H N -3.648 115.426 119.070 0.007 0.000 2.750 345 H HA 0.549 5.107 4.556 0.005 0.000 0.239 345 H C 1.502 177.108 175.328 0.464 0.000 1.210 345 H CA 0.469 56.633 56.048 0.194 0.000 0.936 345 H CB 0.242 30.159 29.762 0.258 0.000 2.074 345 H HN 0.319 nan 8.280 nan 0.000 0.622 346 G N -0.230 108.611 108.800 0.069 0.000 2.796 346 G HA2 -0.104 3.859 3.960 0.005 0.000 0.210 346 G HA3 -0.104 3.859 3.960 0.005 0.000 0.210 346 G C 0.966 175.828 174.900 -0.064 0.000 1.146 346 G CA -0.057 44.993 45.100 -0.083 0.000 0.779 346 G HN 0.372 nan 8.290 nan 0.000 0.535 347 F N 2.920 122.818 119.950 -0.087 0.000 2.126 347 F HA -0.153 4.377 4.527 0.004 0.000 0.299 347 F C 2.851 178.659 175.800 0.013 0.000 1.096 347 F CA 2.106 60.061 58.000 -0.074 0.000 1.255 347 F CB 0.103 39.056 39.000 -0.079 0.000 0.997 347 F HN 0.233 nan 8.300 nan 0.000 0.479 348 K N -0.826 119.595 120.400 0.034 0.000 2.218 348 K HA -0.234 4.089 4.320 0.005 0.000 0.205 348 K C 1.481 178.010 176.600 -0.117 0.000 1.046 348 K CA 2.086 58.327 56.287 -0.075 0.000 0.933 348 K CB -1.047 31.288 32.500 -0.276 0.000 0.728 348 K HN 0.339 nan 8.250 nan 0.000 0.454 349 F N 2.024 121.986 119.950 0.020 0.000 2.727 349 F HA 0.104 4.634 4.527 0.005 0.000 0.302 349 F C 2.338 177.997 175.800 -0.236 0.000 1.097 349 F CA 0.313 58.279 58.000 -0.056 0.000 1.330 349 F CB 0.212 39.216 39.000 0.007 0.000 1.084 349 F HN 0.126 nan 8.300 nan 0.000 0.578 350 S N -0.082 115.500 115.700 -0.196 0.000 2.387 350 S HA -0.266 4.207 4.470 0.005 0.000 0.230 350 S C 2.239 176.628 174.600 -0.351 0.000 1.035 350 S CA 1.579 59.559 58.200 -0.368 0.000 1.014 350 S CB -1.100 61.736 63.200 -0.608 0.000 0.836 350 S HN 0.445 nan 8.310 nan 0.000 0.466 351 S N 2.169 117.548 115.700 -0.535 0.000 2.355 351 S HA 0.061 4.534 4.470 0.005 0.000 0.222 351 S C 2.169 176.500 174.600 -0.448 0.000 1.031 351 S CA 0.926 58.690 58.200 -0.727 0.000 0.993 351 S CB -1.665 60.602 63.200 -1.556 0.000 0.859 351 S HN 0.676 nan 8.310 nan 0.000 0.453 352 G N 1.306 109.888 108.800 -0.364 0.000 2.422 352 G HA2 -0.094 3.869 3.960 0.005 0.000 0.218 352 G HA3 -0.094 3.869 3.960 0.005 0.000 0.218 352 G C 1.443 176.177 174.900 -0.276 0.000 1.146 352 G CA 0.944 45.889 45.100 -0.259 0.000 0.769 352 G HN 0.472 nan 8.290 nan 0.000 0.547 353 V N 1.501 121.275 119.914 -0.232 0.000 2.427 353 V HA -0.047 4.076 4.120 0.005 0.000 0.248 353 V C 3.105 179.071 176.094 -0.213 0.000 1.051 353 V CA 1.833 64.003 62.300 -0.218 0.000 1.048 353 V CB -0.883 30.800 31.823 -0.232 0.000 0.666 353 V HN 0.433 nan 8.190 nan 0.000 0.456 354 G N -0.469 108.179 108.800 -0.253 0.000 2.422 354 G HA2 -0.294 3.669 3.960 0.005 0.000 0.218 354 G HA3 -0.294 3.669 3.960 0.005 0.000 0.218 354 G C 1.516 176.313 174.900 -0.171 0.000 1.146 354 G CA 0.973 45.934 45.100 -0.232 0.000 0.769 354 G HN 0.604 nan 8.290 nan 0.000 0.547 355 E N -0.041 120.058 120.200 -0.168 0.000 2.072 355 E HA -0.087 4.266 4.350 0.005 0.000 0.191 355 E C 2.572 179.129 176.600 -0.072 0.000 0.985 355 E CA 0.997 57.340 56.400 -0.096 0.000 0.801 355 E CB -0.111 29.552 29.700 -0.062 0.000 0.750 355 E HN 0.215 nan 8.360 nan 0.000 0.452 356 V N 1.465 121.296 119.914 -0.139 0.000 2.295 356 V HA -0.276 3.847 4.120 0.005 0.000 0.246 356 V C 2.487 178.556 176.094 -0.042 0.000 1.049 356 V CA 1.646 63.894 62.300 -0.087 0.000 1.024 356 V CB -0.458 31.273 31.823 -0.153 0.000 0.648 356 V HN 0.367 nan 8.190 nan 0.000 0.447 357 L N 0.718 121.901 121.223 -0.066 0.000 2.083 357 L HA -0.162 4.181 4.340 0.005 0.000 0.209 357 L C 2.731 179.579 176.870 -0.037 0.000 1.083 357 L CA 1.828 56.641 54.840 -0.044 0.000 0.752 357 L CB -0.783 41.240 42.059 -0.059 0.000 0.899 357 L HN 0.579 nan 8.230 nan 0.000 0.433 358 S N -0.699 114.970 115.700 -0.050 0.000 2.368 358 S HA -0.226 4.247 4.470 0.005 0.000 0.224 358 S C 1.888 176.475 174.600 -0.021 0.000 1.029 358 S CA 0.869 59.042 58.200 -0.044 0.000 0.988 358 S CB -0.332 62.830 63.200 -0.063 0.000 0.838 358 S HN 0.464 nan 8.310 nan 0.000 0.462 359 Q N 0.806 120.602 119.800 -0.007 0.000 2.084 359 Q HA 0.071 4.414 4.340 0.005 0.000 0.202 359 Q C 2.355 178.363 176.000 0.013 0.000 0.978 359 Q CA 1.532 57.342 55.803 0.011 0.000 0.844 359 Q CB -0.437 28.325 28.738 0.040 0.000 0.898 359 Q HN 0.546 nan 8.270 nan 0.000 0.426 360 L N -0.012 121.219 121.223 0.013 0.000 2.046 360 L HA -0.175 4.168 4.340 0.005 0.000 0.208 360 L C 2.469 179.348 176.870 0.015 0.000 1.077 360 L CA 0.951 55.802 54.840 0.018 0.000 0.747 360 L CB -0.524 41.546 42.059 0.019 0.000 0.896 360 L HN 0.222 nan 8.230 nan 0.000 0.432 361 A N -0.076 122.748 122.820 0.006 0.000 1.898 361 A HA -0.107 4.216 4.320 0.005 0.000 0.216 361 A C 2.194 179.784 177.584 0.009 0.000 1.181 361 A CA 1.250 53.291 52.037 0.007 0.000 0.620 361 A CB -0.476 18.522 19.000 -0.004 0.000 0.819 361 A HN 0.362 nan 8.150 nan 0.000 0.442 362 L N -0.857 120.369 121.223 0.005 0.000 2.162 362 L HA -0.033 4.310 4.340 0.005 0.000 0.205 362 L C 2.502 179.378 176.870 0.010 0.000 1.086 362 L CA 1.698 56.542 54.840 0.006 0.000 0.778 362 L CB -0.309 41.749 42.059 -0.002 0.000 0.928 362 L HN 0.617 nan 8.230 nan 0.000 0.446 363 T N -5.223 109.337 114.554 0.011 0.000 3.004 363 T HA 0.292 4.644 4.350 0.005 0.000 0.266 363 T C 1.371 176.080 174.700 0.015 0.000 0.986 363 T CA 0.463 62.569 62.100 0.011 0.000 0.902 363 T CB 1.008 69.882 68.868 0.009 0.000 1.118 363 T HN 0.361 nan 8.240 nan 0.000 0.522 364 G N 1.474 110.285 108.800 0.018 0.000 2.162 364 G HA2 -0.234 3.729 3.960 0.005 0.000 0.260 364 G HA3 -0.234 3.729 3.960 0.005 0.000 0.260 364 G C -0.085 174.827 174.900 0.021 0.000 0.976 364 G CA 0.615 45.727 45.100 0.021 0.000 0.655 364 G HN 0.775 nan 8.290 nan 0.000 0.533 365 K N -1.475 118.937 120.400 0.020 0.000 2.499 365 K HA 0.753 5.076 4.320 0.005 0.000 0.277 365 K C -0.928 175.692 176.600 0.032 0.000 1.025 365 K CA -0.355 55.945 56.287 0.023 0.000 0.900 365 K CB 1.996 34.505 32.500 0.015 0.000 1.494 365 K HN 0.181 nan 8.250 nan 0.000 0.442 366 T N -0.408 114.172 114.554 0.043 0.000 2.900 366 T HA 0.141 4.494 4.350 0.005 0.000 0.303 366 T C -0.058 174.675 174.700 0.055 0.000 1.142 366 T CA -0.586 61.559 62.100 0.074 0.000 1.007 366 T CB 1.461 70.400 68.868 0.119 0.000 1.156 366 T HN 0.738 nan 8.240 nan 0.000 0.490 367 E N 1.032 121.252 120.200 0.033 0.000 2.371 367 E HA 0.011 4.364 4.350 0.005 0.000 0.194 367 E C -0.200 176.328 176.600 -0.120 0.000 1.012 367 E CA 0.416 56.774 56.400 -0.071 0.000 0.860 367 E CB -0.189 29.425 29.700 -0.143 0.000 0.811 367 E HN 0.643 nan 8.360 nan 0.000 0.502 368 H N 1.070 120.140 119.070 0.000 0.000 2.551 368 H HA 0.159 4.718 4.556 0.005 0.000 0.358 368 H C -0.498 174.830 175.328 -0.001 0.000 1.151 368 H CA -0.310 55.742 56.048 0.006 0.000 1.374 368 H CB 0.793 30.569 29.762 0.023 0.000 1.473 368 H HN -0.009 nan 8.280 nan 0.000 0.574 369 D N 2.528 122.988 120.400 0.100 0.000 2.365 369 D HA 0.033 4.676 4.640 0.005 0.000 0.237 369 D C 0.405 176.706 176.300 0.002 0.000 1.190 369 D CA -0.289 53.720 54.000 0.015 0.000 0.867 369 D CB 0.132 40.911 40.800 -0.034 0.000 1.050 369 D HN 0.641 nan 8.370 nan 0.000 0.491 370 I N 0.958 121.535 120.570 0.013 0.000 3.936 370 I HA 0.131 4.304 4.170 0.005 0.000 0.330 370 I C 1.434 177.489 176.117 -0.103 0.000 1.509 370 I CA -0.473 60.854 61.300 0.046 0.000 1.126 370 I CB 0.174 38.300 38.000 0.211 0.000 1.115 370 I HN 0.141 nan 8.210 nan 0.000 0.424 371 S N 2.777 118.377 115.700 -0.168 0.000 2.400 371 S HA -0.229 4.244 4.470 0.005 0.000 0.232 371 S C 1.959 176.378 174.600 -0.302 0.000 1.025 371 S CA 1.532 59.623 58.200 -0.181 0.000 0.993 371 S CB -0.917 62.191 63.200 -0.154 0.000 0.808 371 S HN 0.785 nan 8.310 nan 0.000 0.478 372 I N -2.712 117.516 120.570 -0.570 0.000 2.756 372 I HA 0.097 4.270 4.170 0.005 0.000 0.262 372 I C 0.876 176.568 176.117 -0.709 0.000 1.225 372 I CA 1.007 61.854 61.300 -0.754 0.000 1.472 372 I CB -0.617 36.705 38.000 -1.131 0.000 1.094 372 I HN 0.099 nan 8.210 nan 0.000 0.454 373 F N 1.296 121.128 119.950 -0.196 0.000 2.647 373 F HA 0.336 4.865 4.527 0.004 0.000 0.300 373 F C 1.409 177.158 175.800 -0.084 0.000 1.106 373 F CA -0.879 57.043 58.000 -0.130 0.000 1.313 373 F CB -0.706 38.234 39.000 -0.100 0.000 1.007 373 F HN -0.074 nan 8.300 nan 0.000 0.536 374 S N 1.211 116.918 115.700 0.013 0.000 2.546 374 S HA 0.008 4.481 4.470 0.005 0.000 0.290 374 S C 1.478 176.082 174.600 0.007 0.000 1.290 374 S CA -0.295 57.907 58.200 0.003 0.000 1.069 374 S CB 0.287 63.464 63.200 -0.038 0.000 0.846 374 S HN 0.461 nan 8.310 nan 0.000 0.495 375 I N 4.207 124.776 120.570 -0.002 0.000 3.291 375 I HA -0.023 4.150 4.170 0.005 0.000 0.279 375 I C 0.953 177.051 176.117 -0.031 0.000 1.294 375 I CA 0.890 62.177 61.300 -0.022 0.000 1.428 375 I CB -0.135 37.836 38.000 -0.048 0.000 1.070 375 I HN 0.720 nan 8.210 nan 0.000 0.478 376 N N 0.540 119.224 118.700 -0.027 0.000 2.230 376 N HA 0.055 4.798 4.740 0.005 0.000 0.202 376 N C -0.053 175.443 175.510 -0.024 0.000 1.119 376 N CA -0.359 52.674 53.050 -0.028 0.000 0.851 376 N CB 0.210 38.681 38.487 -0.027 0.000 0.990 376 N HN 0.299 nan 8.380 nan 0.000 0.497 377 R N 0.914 121.401 120.500 -0.022 0.000 2.590 377 R HA 0.179 4.521 4.340 0.005 0.000 0.274 377 R C -2.130 174.164 176.300 -0.011 0.000 1.061 377 R CA -1.134 54.953 56.100 -0.022 0.000 1.081 377 R CB 0.193 30.477 30.300 -0.027 0.000 0.984 377 R HN -0.125 nan 8.270 nan 0.000 0.448 378 P HA -0.191 nan 4.420 nan 0.000 0.216 378 P C 1.011 178.313 177.300 0.003 0.000 1.150 378 P CA 2.022 65.119 63.100 -0.005 0.000 0.837 378 P CB 0.013 31.709 31.700 -0.007 0.000 0.786 379 A N -1.195 121.632 122.820 0.010 0.000 2.125 379 A HA -0.139 4.184 4.320 0.005 0.000 0.219 379 A C 2.047 179.646 177.584 0.025 0.000 1.156 379 A CA 1.066 53.116 52.037 0.023 0.000 0.671 379 A CB -1.466 17.559 19.000 0.042 0.000 0.794 379 A HN 0.129 nan 8.150 nan 0.000 0.459 380 L N -1.355 119.881 121.223 0.021 0.000 2.131 380 L HA 0.075 4.418 4.340 0.005 0.000 0.206 380 L C 1.264 178.140 176.870 0.011 0.000 1.087 380 L CA 1.770 56.622 54.840 0.020 0.000 0.767 380 L CB -0.312 41.756 42.059 0.014 0.000 0.917 380 L HN 0.499 nan 8.230 nan 0.000 0.441 381 K N 0.663 121.066 120.400 0.005 0.000 3.200 381 K HA -0.143 4.180 4.320 0.005 0.000 0.272 381 K C -0.249 176.350 176.600 -0.003 0.000 1.150 381 K CA 0.637 56.925 56.287 0.002 0.000 0.801 381 K CB -0.983 31.521 32.500 0.006 0.000 1.269 381 K HN 0.610 nan 8.250 nan 0.000 0.500 382 E N 0.576 120.771 120.200 -0.009 0.000 2.374 382 E HA 0.464 4.817 4.350 0.005 0.000 0.260 382 E C -0.262 176.328 176.600 -0.018 0.000 1.101 382 E CA -0.161 56.228 56.400 -0.018 0.000 0.907 382 E CB 1.859 31.540 29.700 -0.031 0.000 1.014 382 E HN 0.206 nan 8.360 nan 0.000 0.427 383 S N 0.644 116.331 115.700 -0.021 0.000 2.636 383 S HA 0.559 5.032 4.470 0.005 0.000 0.266 383 S C -1.935 172.657 174.600 -0.013 0.000 1.147 383 S CA -0.759 57.433 58.200 -0.014 0.000 0.815 383 S CB 0.552 63.750 63.200 -0.004 0.000 1.119 383 S HN 0.317 nan 8.310 nan 0.000 0.470 384 L N 2.125 123.348 121.223 0.000 0.000 2.333 384 L HA 0.676 5.018 4.340 0.005 0.000 0.263 384 L C 0.044 176.929 176.870 0.026 0.000 1.014 384 L CA -0.447 54.404 54.840 0.018 0.000 0.820 384 L CB 1.559 43.634 42.059 0.028 0.000 1.352 384 L HN 0.715 nan 8.230 nan 0.000 0.421 385 Q N 0.000 119.824 119.800 0.039 0.000 2.315 385 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 385 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 385 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481