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 1qp7_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLAVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLERNT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.667 174.700 -0.055 0.000 1.109 3 T CA 0.000 62.149 62.100 0.082 0.000 1.349 3 T CB 0.000 68.990 68.868 0.203 0.000 0.612 4 I N 1.492 122.034 120.570 -0.047 0.000 2.335 4 I HA -0.134 4.035 4.170 -0.001 0.000 0.251 4 I C 1.958 177.950 176.117 -0.208 0.000 1.129 4 I CA 1.588 62.739 61.300 -0.247 0.000 1.402 4 I CB 0.072 38.024 38.000 -0.080 0.000 1.069 4 I HN 0.118 nan 8.210 nan 0.000 0.424 5 K N 0.917 121.252 120.400 -0.108 0.000 2.057 5 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 5 K C 1.639 178.180 176.600 -0.098 0.000 1.049 5 K CA 1.546 57.781 56.287 -0.086 0.000 0.931 5 K CB -0.336 32.135 32.500 -0.048 0.000 0.714 5 K HN 0.370 nan 8.250 nan 0.000 0.440 6 D N -0.079 120.264 120.400 -0.095 0.000 2.182 6 D HA -0.135 4.504 4.640 -0.001 0.000 0.201 6 D C 1.787 178.014 176.300 -0.122 0.000 0.986 6 D CA 1.323 55.274 54.000 -0.082 0.000 0.847 6 D CB -0.106 40.666 40.800 -0.045 0.000 0.942 6 D HN 0.057 nan 8.370 nan 0.000 0.467 7 V N 1.414 121.197 119.914 -0.218 0.000 2.346 7 V HA -0.106 4.014 4.120 -0.001 0.000 0.244 7 V C 2.710 178.696 176.094 -0.179 0.000 1.037 7 V CA 1.424 63.577 62.300 -0.244 0.000 1.029 7 V CB -1.158 30.400 31.823 -0.442 0.000 0.663 7 V HN 0.125 nan 8.190 nan 0.000 0.454 8 A N 1.852 124.564 122.820 -0.179 0.000 1.927 8 A HA -0.323 3.996 4.320 -0.001 0.000 0.220 8 A C 2.337 179.866 177.584 -0.092 0.000 1.185 8 A CA 2.803 54.762 52.037 -0.130 0.000 0.639 8 A CB -0.660 18.273 19.000 -0.111 0.000 0.820 8 A HN 0.770 nan 8.150 nan 0.000 0.451 9 K N -0.893 119.458 120.400 -0.081 0.000 2.057 9 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 9 K C 2.119 178.690 176.600 -0.048 0.000 1.049 9 K CA 1.663 57.916 56.287 -0.056 0.000 0.931 9 K CB -0.237 32.238 32.500 -0.042 0.000 0.714 9 K HN 0.256 nan 8.250 nan 0.000 0.440 10 R N 0.854 121.321 120.500 -0.055 0.000 2.066 10 R HA 0.037 4.377 4.340 -0.001 0.000 0.232 10 R C 2.238 178.513 176.300 -0.042 0.000 1.131 10 R CA 1.600 57.676 56.100 -0.039 0.000 0.955 10 R CB -0.664 29.613 30.300 -0.038 0.000 0.851 10 R HN 0.402 nan 8.270 nan 0.000 0.432 11 A N 0.446 123.228 122.820 -0.062 0.000 2.172 11 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 11 A C -0.027 177.525 177.584 -0.052 0.000 1.154 11 A CA 0.941 52.941 52.037 -0.062 0.000 0.701 11 A CB -0.801 18.142 19.000 -0.095 0.000 0.789 11 A HN 0.718 nan 8.150 nan 0.000 0.465 12 N N -2.089 116.582 118.700 -0.048 0.000 2.738 12 N HA -0.103 4.637 4.740 -0.001 0.000 0.249 12 N C -0.307 175.178 175.510 -0.042 0.000 1.047 12 N CA 0.546 53.573 53.050 -0.038 0.000 0.707 12 N CB -2.357 36.114 38.487 -0.027 0.000 0.937 12 N HN 1.144 nan 8.380 nan 0.000 0.545 13 V N -4.648 115.234 119.914 -0.053 0.000 3.202 13 V HA 0.887 5.007 4.120 -0.001 0.000 0.306 13 V C 0.444 176.505 176.094 -0.055 0.000 1.283 13 V CA -0.506 61.761 62.300 -0.054 0.000 1.065 13 V CB 1.741 33.521 31.823 -0.072 0.000 1.079 13 V HN 0.362 nan 8.190 nan 0.000 0.448 14 S N 0.079 115.752 115.700 -0.045 0.000 2.632 14 S HA 0.321 4.791 4.470 -0.001 0.000 0.267 14 S C 1.263 175.829 174.600 -0.055 0.000 1.276 14 S CA 0.363 58.539 58.200 -0.040 0.000 0.998 14 S CB 1.020 64.209 63.200 -0.020 0.000 0.953 14 S HN 1.755 nan 8.310 nan 0.000 0.547 15 T N -0.961 113.560 114.554 -0.055 0.000 2.777 15 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 15 T C 1.812 176.477 174.700 -0.057 0.000 1.040 15 T CA 1.687 63.743 62.100 -0.074 0.000 1.141 15 T CB -1.603 67.227 68.868 -0.062 0.000 0.868 15 T HN 0.665 nan 8.240 nan 0.000 0.444 16 T N 2.019 116.562 114.554 -0.019 0.000 2.653 16 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 16 T C 2.159 176.919 174.700 0.101 0.000 1.035 16 T CA 2.060 64.179 62.100 0.032 0.000 1.154 16 T CB -1.100 67.818 68.868 0.083 0.000 0.862 16 T HN 0.512 nan 8.240 nan 0.000 0.441 17 T N 1.691 116.275 114.554 0.051 0.000 2.569 17 T HA -0.119 4.231 4.350 -0.001 0.000 0.263 17 T C 2.164 176.845 174.700 -0.031 0.000 1.074 17 T CA 1.471 63.589 62.100 0.030 0.000 1.176 17 T CB -0.723 68.125 68.868 -0.034 0.000 0.863 17 T HN 0.136 nan 8.240 nan 0.000 0.410 18 V N 1.532 121.381 119.914 -0.108 0.000 2.311 18 V HA -0.251 3.868 4.120 -0.001 0.000 0.256 18 V C 2.639 178.631 176.094 -0.170 0.000 1.077 18 V CA 2.309 64.495 62.300 -0.191 0.000 1.067 18 V CB -1.068 30.624 31.823 -0.218 0.000 0.659 18 V HN 0.604 nan 8.190 nan 0.000 0.451 19 S N -0.909 114.719 115.700 -0.121 0.000 2.380 19 S HA -0.289 4.180 4.470 -0.001 0.000 0.217 19 S C 1.993 176.516 174.600 -0.127 0.000 1.036 19 S CA 1.820 59.939 58.200 -0.134 0.000 1.050 19 S CB -0.634 62.464 63.200 -0.171 0.000 1.016 19 S HN 0.704 nan 8.310 nan 0.000 0.419 20 H N 0.871 119.897 119.070 -0.073 0.000 2.337 20 H HA -0.145 4.410 4.556 -0.002 0.000 0.288 20 H C 2.420 177.700 175.328 -0.080 0.000 1.117 20 H CA 2.092 58.103 56.048 -0.060 0.000 1.205 20 H CB -1.252 28.476 29.762 -0.058 0.000 1.353 20 H HN 0.477 nan 8.280 nan 0.000 0.480 21 V N 0.451 120.360 119.914 -0.010 0.000 2.295 21 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 21 V C 2.478 178.518 176.094 -0.090 0.000 1.049 21 V CA 1.837 64.073 62.300 -0.106 0.000 1.024 21 V CB -0.837 30.813 31.823 -0.289 0.000 0.648 21 V HN 0.316 nan 8.190 nan 0.000 0.447 22 I N 1.638 122.103 120.570 -0.174 0.000 2.208 22 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 22 I C 1.672 177.825 176.117 0.059 0.000 1.097 22 I CA 2.254 63.507 61.300 -0.079 0.000 1.363 22 I CB -0.283 37.671 38.000 -0.077 0.000 1.051 22 I HN 0.627 nan 8.210 nan 0.000 0.413 23 N N 0.991 119.704 118.700 0.021 0.000 2.321 23 N HA 0.095 4.835 4.740 -0.001 0.000 0.242 23 N C -0.556 174.991 175.510 0.063 0.000 1.141 23 N CA -0.175 52.900 53.050 0.041 0.000 0.864 23 N CB 0.343 38.833 38.487 0.006 0.000 1.100 23 N HN 0.184 nan 8.380 nan 0.000 0.510 24 K N 0.579 121.029 120.400 0.084 0.000 3.903 24 K HA -0.192 4.127 4.320 -0.001 0.000 0.275 24 K C 0.419 177.082 176.600 0.105 0.000 0.825 24 K CA 0.509 56.852 56.287 0.093 0.000 0.684 24 K CB -1.289 31.267 32.500 0.094 0.000 1.707 24 K HN 0.184 nan 8.250 nan 0.000 0.435 25 T N -0.246 114.399 114.554 0.151 0.000 3.129 25 T HA 0.097 4.447 4.350 -0.001 0.000 0.267 25 T C -0.164 174.689 174.700 0.255 0.000 1.018 25 T CA -0.108 62.102 62.100 0.183 0.000 0.903 25 T CB -0.006 68.938 68.868 0.127 0.000 1.067 25 T HN 0.612 nan 8.240 nan 0.000 0.549 26 R N -0.494 120.118 120.500 0.186 0.000 2.825 26 R HA 0.223 4.562 4.340 -0.001 0.000 0.274 26 R C -1.734 174.585 176.300 0.032 0.000 1.026 26 R CA -0.823 55.310 56.100 0.055 0.000 0.867 26 R CB -0.244 29.965 30.300 -0.152 0.000 1.268 26 R HN 0.056 nan 8.270 nan 0.000 0.491 27 F N 2.754 122.669 119.950 -0.059 0.000 2.572 27 F HA 0.417 4.943 4.527 -0.001 0.000 0.370 27 F C -0.819 174.949 175.800 -0.052 0.000 1.103 27 F CA 0.753 58.730 58.000 -0.038 0.000 1.286 27 F CB 0.913 39.898 39.000 -0.026 0.000 1.105 27 F HN 0.221 nan 8.300 nan 0.000 0.583 28 V N 6.039 125.234 119.914 -1.197 0.000 2.623 28 V HA 0.553 4.673 4.120 -0.001 0.000 0.304 28 V C -0.073 175.422 176.094 -0.999 0.000 1.054 28 V CA -1.044 60.763 62.300 -0.822 0.000 0.882 28 V CB 1.186 32.780 31.823 -0.382 0.000 1.002 28 V HN 1.100 nan 8.190 nan 0.000 0.424 29 A N 2.765 125.305 122.820 -0.465 0.000 2.587 29 A HA 0.102 4.422 4.320 -0.001 0.000 0.235 29 A C 1.297 178.792 177.584 -0.148 0.000 1.044 29 A CA 0.473 52.420 52.037 -0.151 0.000 0.754 29 A CB -0.026 18.979 19.000 0.009 0.000 0.968 29 A HN 1.016 nan 8.150 nan 0.000 0.509 30 E N 1.196 121.366 120.200 -0.049 0.000 2.048 30 E HA -0.245 4.104 4.350 -0.001 0.000 0.202 30 E C 1.717 178.318 176.600 0.002 0.000 1.021 30 E CA 2.125 58.518 56.400 -0.010 0.000 0.825 30 E CB -0.093 29.630 29.700 0.038 0.000 0.756 30 E HN 0.885 nan 8.360 nan 0.000 0.454 31 E N -0.337 119.869 120.200 0.010 0.000 2.048 31 E HA -0.234 4.116 4.350 -0.001 0.000 0.202 31 E C 2.204 178.802 176.600 -0.004 0.000 1.021 31 E CA 1.950 58.356 56.400 0.011 0.000 0.825 31 E CB -0.345 29.360 29.700 0.009 0.000 0.756 31 E HN 0.269 nan 8.360 nan 0.000 0.454 32 T N 0.940 115.477 114.554 -0.029 0.000 2.597 32 T HA -0.232 4.117 4.350 -0.001 0.000 0.267 32 T C 1.850 176.508 174.700 -0.070 0.000 1.053 32 T CA 1.453 63.520 62.100 -0.055 0.000 1.165 32 T CB -0.291 68.531 68.868 -0.077 0.000 0.863 32 T HN 0.157 nan 8.240 nan 0.000 0.427 33 R N 0.833 121.289 120.500 -0.073 0.000 2.112 33 R HA -0.154 4.185 4.340 -0.001 0.000 0.242 33 R C 2.420 178.759 176.300 0.065 0.000 1.137 33 R CA 2.154 58.227 56.100 -0.045 0.000 0.944 33 R CB -0.558 29.755 30.300 0.022 0.000 0.857 33 R HN 0.585 nan 8.270 nan 0.000 0.435 34 N N -0.160 118.610 118.700 0.117 0.000 2.061 34 N HA -0.210 4.530 4.740 -0.001 0.000 0.193 34 N C 1.881 177.467 175.510 0.126 0.000 1.030 34 N CA 1.139 54.290 53.050 0.169 0.000 0.856 34 N CB -0.242 38.303 38.487 0.097 0.000 1.023 34 N HN 0.249 nan 8.380 nan 0.000 0.424 35 A N 1.128 123.973 122.820 0.041 0.000 1.884 35 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 35 A C 2.464 180.038 177.584 -0.017 0.000 1.197 35 A CA 1.705 53.748 52.037 0.010 0.000 0.637 35 A CB -1.074 17.914 19.000 -0.020 0.000 0.827 35 A HN 0.139 nan 8.150 nan 0.000 0.450 36 V N -2.476 117.376 119.914 -0.103 0.000 2.343 36 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 36 V C 2.248 178.210 176.094 -0.219 0.000 1.051 36 V CA 1.872 64.031 62.300 -0.235 0.000 1.036 36 V CB -1.138 30.445 31.823 -0.400 0.000 0.654 36 V HN 0.768 nan 8.190 nan 0.000 0.451 37 W N -0.020 121.266 121.300 -0.024 0.000 2.358 37 W HA -0.098 4.564 4.660 0.002 0.000 0.303 37 W C 2.639 179.150 176.519 -0.014 0.000 1.208 37 W CA 1.065 58.402 57.345 -0.014 0.000 1.274 37 W CB -0.310 29.140 29.460 -0.016 0.000 1.138 37 W HN 0.200 nan 8.180 nan 0.000 0.515 38 A N 0.620 123.586 122.820 0.243 0.000 1.851 38 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 38 A C 2.003 179.645 177.584 0.097 0.000 1.195 38 A CA 2.684 54.803 52.037 0.138 0.000 0.622 38 A CB -1.502 17.548 19.000 0.084 0.000 0.831 38 A HN 0.238 nan 8.150 nan 0.000 0.444 39 A N 0.013 122.860 122.820 0.045 0.000 1.859 39 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 39 A C 2.137 179.741 177.584 0.033 0.000 1.198 39 A CA 1.806 53.847 52.037 0.006 0.000 0.629 39 A CB -0.854 18.110 19.000 -0.059 0.000 0.830 39 A HN 0.534 nan 8.150 nan 0.000 0.446 40 I N -0.817 119.778 120.570 0.041 0.000 2.236 40 I HA -0.337 3.832 4.170 -0.001 0.000 0.249 40 I C 2.407 178.637 176.117 0.188 0.000 1.102 40 I CA 1.686 63.066 61.300 0.133 0.000 1.365 40 I CB -0.300 37.833 38.000 0.222 0.000 1.051 40 I HN 0.225 nan 8.210 nan 0.000 0.420 41 K N 0.977 121.477 120.400 0.166 0.000 1.991 41 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 41 K C 1.899 178.528 176.600 0.049 0.000 1.045 41 K CA 1.387 57.721 56.287 0.080 0.000 0.937 41 K CB -0.728 31.808 32.500 0.060 0.000 0.720 41 K HN 0.347 nan 8.250 nan 0.000 0.438 42 E N 0.859 121.107 120.200 0.080 0.000 2.085 42 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 42 E C 1.860 178.556 176.600 0.160 0.000 0.994 42 E CA 0.984 57.449 56.400 0.108 0.000 0.801 42 E CB -0.196 29.550 29.700 0.077 0.000 0.743 42 E HN 0.119 nan 8.360 nan 0.000 0.453 43 L N -0.094 121.210 121.223 0.135 0.000 2.456 43 L HA -0.041 4.299 4.340 -0.001 0.000 0.224 43 L C -0.049 176.989 176.870 0.279 0.000 1.148 43 L CA 0.512 55.450 54.840 0.164 0.000 0.825 43 L CB -0.826 41.300 42.059 0.112 0.000 0.937 43 L HN 0.360 nan 8.230 nan 0.000 0.450 44 H N -1.472 117.671 119.070 0.121 0.000 2.841 44 H HA -0.239 4.316 4.556 -0.001 0.000 0.334 44 H C -0.481 174.940 175.328 0.155 0.000 1.119 44 H CA 0.224 56.340 56.048 0.113 0.000 1.109 44 H CB -1.502 28.303 29.762 0.072 0.000 1.614 44 H HN 0.273 nan 8.280 nan 0.000 0.397 45 Y N 1.846 122.204 120.300 0.096 0.000 2.326 45 Y HA 0.472 5.022 4.550 -0.001 0.000 0.337 45 Y C -0.278 175.661 175.900 0.065 0.000 1.023 45 Y CA -0.403 57.740 58.100 0.072 0.000 1.143 45 Y CB 1.185 39.670 38.460 0.042 0.000 1.183 45 Y HN 0.364 nan 8.280 nan 0.000 0.485 46 S N 8.595 123.963 115.700 -0.553 0.000 2.478 46 S HA 0.644 5.114 4.470 -0.001 0.000 0.312 46 S C -3.020 171.062 174.600 -0.863 0.000 1.094 46 S CA -1.583 56.321 58.200 -0.493 0.000 1.081 46 S CB 0.964 64.046 63.200 -0.196 0.000 1.007 46 S HN 0.524 nan 8.310 nan 0.000 0.475 47 P HA 0.206 nan 4.420 nan 0.000 0.280 47 P C -0.581 176.583 177.300 -0.227 0.000 1.244 47 P CA -0.272 62.506 63.100 -0.538 0.000 0.784 47 P CB 1.072 32.647 31.700 -0.209 0.000 0.913 48 S N 2.149 117.779 115.700 -0.117 0.000 2.516 48 S HA 0.246 4.715 4.470 -0.001 0.000 0.282 48 S C 1.384 175.951 174.600 -0.054 0.000 1.286 48 S CA -0.015 58.145 58.200 -0.066 0.000 1.066 48 S CB -0.028 63.157 63.200 -0.026 0.000 0.884 48 S HN 0.451 nan 8.310 nan 0.000 0.491 49 A N 4.940 127.728 122.820 -0.053 0.000 2.067 49 A HA 0.068 4.388 4.320 -0.001 0.000 0.217 49 A C 2.116 179.672 177.584 -0.048 0.000 1.156 49 A CA 1.119 53.124 52.037 -0.053 0.000 0.683 49 A CB -0.780 18.192 19.000 -0.046 0.000 0.808 49 A HN 1.262 nan 8.150 nan 0.000 0.455 50 V N -0.482 119.412 119.914 -0.033 0.000 2.453 50 V HA -0.070 4.049 4.120 -0.001 0.000 0.247 50 V C 2.490 178.566 176.094 -0.030 0.000 1.048 50 V CA 2.208 64.493 62.300 -0.026 0.000 1.049 50 V CB -0.737 31.078 31.823 -0.013 0.000 0.672 50 V HN 0.523 nan 8.190 nan 0.000 0.457 51 A N 1.085 123.889 122.820 -0.026 0.000 1.858 51 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 51 A C 2.446 180.007 177.584 -0.039 0.000 1.190 51 A CA 2.232 54.256 52.037 -0.022 0.000 0.617 51 A CB -0.840 18.155 19.000 -0.008 0.000 0.827 51 A HN 0.707 nan 8.150 nan 0.000 0.443 52 R N 0.107 120.577 120.500 -0.050 0.000 2.091 52 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 52 R C 2.114 178.346 176.300 -0.114 0.000 1.136 52 R CA 2.150 58.205 56.100 -0.076 0.000 0.959 52 R CB -0.478 29.774 30.300 -0.080 0.000 0.856 52 R HN 0.453 nan 8.270 nan 0.000 0.437 53 S N 1.241 116.872 115.700 -0.114 0.000 2.382 53 S HA -0.148 4.321 4.470 -0.001 0.000 0.228 53 S C 1.769 176.310 174.600 -0.097 0.000 1.027 53 S CA 1.097 59.212 58.200 -0.143 0.000 0.991 53 S CB -0.389 62.754 63.200 -0.095 0.000 0.823 53 S HN 0.281 nan 8.310 nan 0.000 0.469 54 L N 1.970 123.158 121.223 -0.058 0.000 2.012 54 L HA -0.083 4.257 4.340 -0.001 0.000 0.210 54 L C 2.398 179.247 176.870 -0.035 0.000 1.073 54 L CA 1.921 56.741 54.840 -0.032 0.000 0.748 54 L CB -1.267 40.780 42.059 -0.020 0.000 0.891 54 L HN 0.270 nan 8.230 nan 0.000 0.431 55 A N -0.844 121.948 122.820 -0.047 0.000 1.826 55 A HA -0.128 4.191 4.320 -0.001 0.000 0.214 55 A C 2.206 179.760 177.584 -0.049 0.000 1.212 55 A CA 2.307 54.319 52.037 -0.042 0.000 0.605 55 A CB -1.396 17.579 19.000 -0.043 0.000 0.861 55 A HN 0.492 nan 8.150 nan 0.000 0.447 56 V N -2.562 117.295 119.914 -0.095 0.000 2.867 56 V HA -0.085 4.034 4.120 -0.001 0.000 0.260 56 V C 0.773 176.828 176.094 -0.065 0.000 1.099 56 V CA 2.016 64.252 62.300 -0.105 0.000 1.122 56 V CB -1.758 29.912 31.823 -0.256 0.000 0.708 56 V HN 0.700 nan 8.190 nan 0.000 0.490 57 N N 0.968 119.623 118.700 -0.074 0.000 2.815 57 N HA -0.179 4.561 4.740 -0.001 0.000 0.248 57 N C -0.143 175.431 175.510 0.108 0.000 1.110 57 N CA 1.076 54.140 53.050 0.022 0.000 0.699 57 N CB -1.467 37.065 38.487 0.076 0.000 1.040 57 N HN 1.148 nan 8.380 nan 0.000 0.555 58 H N -3.867 115.217 119.070 0.024 0.000 3.140 58 H HA 0.293 4.849 4.556 0.000 0.000 0.336 58 H C 0.470 175.810 175.328 0.020 0.000 1.142 58 H CA -0.155 55.913 56.048 0.033 0.000 1.308 58 H CB 0.472 30.258 29.762 0.039 0.000 1.970 58 H HN 0.066 nan 8.280 nan 0.000 0.521 59 T N -0.807 113.811 114.554 0.106 0.000 3.067 59 T HA 0.005 4.355 4.350 -0.001 0.000 0.257 59 T C 0.844 175.579 174.700 0.057 0.000 1.105 59 T CA 0.442 62.570 62.100 0.047 0.000 1.104 59 T CB -0.155 68.757 68.868 0.073 0.000 0.925 59 T HN 0.625 nan 8.240 nan 0.000 0.498 60 K N 1.428 121.907 120.400 0.131 0.000 3.162 60 K HA -0.144 4.176 4.320 -0.001 0.000 0.268 60 K C -0.517 176.093 176.600 0.017 0.000 1.062 60 K CA 0.768 57.004 56.287 -0.084 0.000 0.769 60 K CB -1.999 30.367 32.500 -0.224 0.000 1.274 60 K HN 0.879 nan 8.250 nan 0.000 0.478 61 S N -0.807 115.042 115.700 0.249 0.000 2.533 61 S HA 0.781 5.250 4.470 -0.001 0.000 0.271 61 S C -0.587 174.178 174.600 0.275 0.000 1.143 61 S CA -0.752 57.602 58.200 0.257 0.000 0.891 61 S CB 1.921 65.200 63.200 0.131 0.000 1.105 61 S HN 0.687 nan 8.310 nan 0.000 0.468 62 I N -0.329 120.382 120.570 0.235 0.000 2.689 62 I HA 0.959 5.129 4.170 -0.001 0.000 0.299 62 I C -0.103 176.053 176.117 0.064 0.000 1.059 62 I CA -0.477 60.896 61.300 0.121 0.000 1.055 62 I CB 1.788 39.825 38.000 0.062 0.000 1.243 62 I HN 0.906 nan 8.210 nan 0.000 0.425 63 G N 5.594 114.401 108.800 0.013 0.000 2.379 63 G HA2 0.597 4.557 3.960 -0.001 0.000 0.327 63 G HA3 0.597 4.557 3.960 -0.001 0.000 0.327 63 G C -1.550 173.305 174.900 -0.074 0.000 1.145 63 G CA -0.596 44.486 45.100 -0.029 0.000 0.905 63 G HN 0.610 nan 8.290 nan 0.000 0.466 64 L N 3.163 124.320 121.223 -0.110 0.000 2.277 64 L HA 0.461 4.800 4.340 -0.001 0.000 0.284 64 L C -0.569 176.161 176.870 -0.233 0.000 1.028 64 L CA -1.430 53.318 54.840 -0.153 0.000 0.835 64 L CB 1.079 43.048 42.059 -0.151 0.000 1.215 64 L HN 0.367 nan 8.230 nan 0.000 0.425 65 L N 5.836 126.922 121.223 -0.228 0.000 2.352 65 L HA 0.655 4.995 4.340 -0.001 0.000 0.272 65 L C 0.282 176.975 176.870 -0.294 0.000 1.109 65 L CA -0.030 54.640 54.840 -0.283 0.000 0.952 65 L CB 0.127 42.063 42.059 -0.204 0.000 1.314 65 L HN 0.693 nan 8.230 nan 0.000 0.427 66 A N 3.196 125.792 122.820 -0.373 0.000 2.450 66 A HA 0.720 5.040 4.320 -0.001 0.000 0.281 66 A C 0.912 178.198 177.584 -0.497 0.000 1.372 66 A CA 0.389 52.165 52.037 -0.435 0.000 0.886 66 A CB 0.232 18.946 19.000 -0.477 0.000 1.462 66 A HN 0.640 nan 8.150 nan 0.000 0.514 67 T N -0.895 113.254 114.554 -0.676 0.000 3.391 67 T HA 0.315 4.665 4.350 -0.001 0.000 0.233 67 T C 0.762 174.858 174.700 -1.007 0.000 0.960 67 T CA 0.964 62.650 62.100 -0.690 0.000 1.342 67 T CB -0.173 68.320 68.868 -0.624 0.000 1.124 67 T HN 0.847 nan 8.240 nan 0.000 0.396 68 S N 0.262 115.362 115.700 -1.000 0.000 2.627 68 S HA 0.553 5.022 4.470 -0.001 0.000 0.283 68 S C 0.228 174.546 174.600 -0.470 0.000 1.127 68 S CA -0.012 57.612 58.200 -0.960 0.000 0.863 68 S CB 1.868 64.721 63.200 -0.578 0.000 1.121 68 S HN 0.318 nan 8.310 nan 0.000 0.479 69 S N 0.931 116.501 115.700 -0.217 0.000 2.733 69 S HA 0.276 4.746 4.470 -0.001 0.000 0.247 69 S C 0.969 175.605 174.600 0.061 0.000 1.043 69 S CA -0.184 57.976 58.200 -0.067 0.000 1.066 69 S CB 0.091 63.230 63.200 -0.102 0.000 1.045 69 S HN 0.681 nan 8.310 nan 0.000 0.586 70 E N 2.251 122.516 120.200 0.107 0.000 2.086 70 E HA 0.252 4.601 4.350 -0.001 0.000 0.190 70 E C 0.925 177.596 176.600 0.117 0.000 0.975 70 E CA 0.573 57.043 56.400 0.116 0.000 0.813 70 E CB -0.040 29.746 29.700 0.143 0.000 0.768 70 E HN 0.644 nan 8.360 nan 0.000 0.457 71 A N 1.324 124.233 122.820 0.149 0.000 2.583 71 A HA 0.117 4.436 4.320 -0.001 0.000 0.249 71 A C 1.445 179.054 177.584 0.043 0.000 1.035 71 A CA 0.782 52.862 52.037 0.072 0.000 0.777 71 A CB 0.029 19.024 19.000 -0.008 0.000 0.942 71 A HN 0.363 nan 8.150 nan 0.000 0.516 72 A N 3.325 126.166 122.820 0.034 0.000 1.894 72 A HA -0.270 4.050 4.320 -0.001 0.000 0.220 72 A C 1.957 179.549 177.584 0.013 0.000 1.237 72 A CA 2.430 54.492 52.037 0.041 0.000 0.660 72 A CB -1.308 17.735 19.000 0.072 0.000 0.835 72 A HN 1.421 nan 8.150 nan 0.000 0.461 73 Y N -0.606 119.576 120.300 -0.197 0.000 2.030 73 Y HA -0.286 4.264 4.550 -0.001 0.000 0.274 73 Y C 2.134 177.948 175.900 -0.142 0.000 1.153 73 Y CA 2.407 60.354 58.100 -0.256 0.000 1.115 73 Y CB -0.625 37.540 38.460 -0.492 0.000 0.969 73 Y HN 0.282 nan 8.280 nan 0.000 0.488 74 F N 0.257 120.254 119.950 0.079 0.000 2.069 74 F HA -0.238 4.288 4.527 -0.000 0.000 0.298 74 F C 2.741 178.472 175.800 -0.115 0.000 1.113 74 F CA 1.155 59.124 58.000 -0.052 0.000 1.214 74 F CB -1.719 37.256 39.000 -0.041 0.000 0.978 74 F HN 0.211 nan 8.300 nan 0.000 0.474 75 A N -0.128 122.777 122.820 0.142 0.000 1.927 75 A HA -0.258 4.062 4.320 -0.001 0.000 0.220 75 A C 2.194 179.768 177.584 -0.018 0.000 1.185 75 A CA 2.097 54.161 52.037 0.044 0.000 0.639 75 A CB -0.894 18.131 19.000 0.043 0.000 0.820 75 A HN 0.499 nan 8.150 nan 0.000 0.451 76 E N -0.699 119.469 120.200 -0.053 0.000 2.051 76 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 76 E C 1.947 178.478 176.600 -0.116 0.000 0.991 76 E CA 1.254 57.602 56.400 -0.088 0.000 0.799 76 E CB -0.307 29.324 29.700 -0.115 0.000 0.748 76 E HN 0.702 nan 8.360 nan 0.000 0.449 77 I N 1.048 121.521 120.570 -0.162 0.000 2.127 77 I HA -0.305 3.864 4.170 -0.001 0.000 0.241 77 I C 2.378 178.431 176.117 -0.107 0.000 1.075 77 I CA 1.172 62.380 61.300 -0.152 0.000 1.334 77 I CB -0.194 37.709 38.000 -0.162 0.000 1.040 77 I HN 0.070 nan 8.210 nan 0.000 0.405 78 I N 0.342 120.860 120.570 -0.087 0.000 2.118 78 I HA -0.366 3.804 4.170 -0.001 0.000 0.241 78 I C 2.592 178.657 176.117 -0.086 0.000 1.070 78 I CA 1.745 62.991 61.300 -0.089 0.000 1.327 78 I CB -0.398 37.552 38.000 -0.083 0.000 1.034 78 I HN 0.280 nan 8.210 nan 0.000 0.405 79 E N 0.688 120.844 120.200 -0.073 0.000 2.130 79 E HA -0.310 4.040 4.350 -0.001 0.000 0.196 79 E C 2.171 178.721 176.600 -0.083 0.000 0.998 79 E CA 1.469 57.826 56.400 -0.071 0.000 0.806 79 E CB -0.058 29.608 29.700 -0.057 0.000 0.738 79 E HN 0.544 nan 8.360 nan 0.000 0.459 80 A N 0.277 123.044 122.820 -0.089 0.000 1.835 80 A HA -0.166 4.154 4.320 -0.001 0.000 0.215 80 A C 2.419 179.924 177.584 -0.132 0.000 1.199 80 A CA 1.587 53.566 52.037 -0.096 0.000 0.615 80 A CB -1.015 17.930 19.000 -0.090 0.000 0.838 80 A HN 0.207 nan 8.150 nan 0.000 0.444 81 V N 1.192 121.025 119.914 -0.136 0.000 2.236 81 V HA -0.419 3.701 4.120 -0.001 0.000 0.255 81 V C 2.728 178.686 176.094 -0.227 0.000 1.068 81 V CA 3.046 65.239 62.300 -0.179 0.000 1.044 81 V CB -1.165 30.585 31.823 -0.122 0.000 0.653 81 V HN 0.946 nan 8.190 nan 0.000 0.448 82 E N 0.695 120.807 120.200 -0.145 0.000 2.070 82 E HA -0.296 4.054 4.350 -0.001 0.000 0.197 82 E C 2.080 178.616 176.600 -0.106 0.000 1.004 82 E CA 2.175 58.507 56.400 -0.112 0.000 0.805 82 E CB -0.524 29.125 29.700 -0.084 0.000 0.744 82 E HN 0.539 nan 8.360 nan 0.000 0.451 83 K N 0.212 120.547 120.400 -0.107 0.000 2.044 83 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 83 K C 2.167 178.722 176.600 -0.075 0.000 1.049 83 K CA 1.617 57.874 56.287 -0.051 0.000 0.927 83 K CB -0.345 32.121 32.500 -0.057 0.000 0.713 83 K HN 0.309 nan 8.250 nan 0.000 0.443 84 N N 0.739 119.273 118.700 -0.277 0.000 2.084 84 N HA -0.153 4.587 4.740 -0.001 0.000 0.190 84 N C 2.074 177.189 175.510 -0.659 0.000 1.030 84 N CA 1.275 54.008 53.050 -0.530 0.000 0.849 84 N CB -0.415 37.573 38.487 -0.832 0.000 1.012 84 N HN 0.227 nan 8.380 nan 0.000 0.423 85 C N 0.850 119.743 119.300 -0.677 0.000 2.393 85 C HA -0.154 4.306 4.460 -0.001 0.000 0.276 85 C C 2.565 177.644 174.990 0.149 0.000 1.215 85 C CA 0.257 59.187 59.018 -0.147 0.000 1.743 85 C CB -1.537 26.221 27.740 0.030 0.000 2.044 85 C HN 0.380 nan 8.230 nan 0.000 0.464 86 F N 1.529 121.453 119.950 -0.043 0.000 2.063 86 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 86 F C 2.607 178.424 175.800 0.028 0.000 1.109 86 F CA 2.248 60.249 58.000 0.001 0.000 1.212 86 F CB -0.952 38.030 39.000 -0.030 0.000 0.973 86 F HN 0.306 nan 8.300 nan 0.000 0.480 87 Q N 0.167 119.960 119.800 -0.010 0.000 2.234 87 Q HA -0.170 4.169 4.340 -0.001 0.000 0.206 87 Q C 0.647 176.609 176.000 -0.063 0.000 0.980 87 Q CA 1.264 57.003 55.803 -0.107 0.000 0.869 87 Q CB -0.031 28.716 28.738 0.016 0.000 0.912 87 Q HN 0.394 nan 8.270 nan 0.000 0.436 88 K N -0.936 119.513 120.400 0.081 0.000 2.726 88 K HA 0.174 4.494 4.320 -0.001 0.000 0.209 88 K C 0.424 177.148 176.600 0.205 0.000 1.082 88 K CA 0.378 56.787 56.287 0.203 0.000 1.081 88 K CB 0.906 33.666 32.500 0.433 0.000 0.830 88 K HN 0.274 nan 8.250 nan 0.000 0.470 89 G N 1.314 110.113 108.800 -0.001 0.000 2.212 89 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.267 89 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.267 89 G C -0.223 174.620 174.900 -0.094 0.000 1.002 89 G CA 0.581 45.630 45.100 -0.085 0.000 0.729 89 G HN 0.360 nan 8.290 nan 0.000 0.517 90 Y N -0.170 120.194 120.300 0.106 0.000 2.320 90 Y HA 0.589 5.139 4.550 -0.000 0.000 0.324 90 Y C 1.142 177.116 175.900 0.123 0.000 1.190 90 Y CA -0.073 58.109 58.100 0.137 0.000 1.215 90 Y CB 1.621 40.218 38.460 0.229 0.000 1.221 90 Y HN 0.031 nan 8.280 nan 0.000 0.486 91 T N 4.583 119.273 114.554 0.227 0.000 2.837 91 T HA 0.392 4.742 4.350 -0.001 0.000 0.285 91 T C -0.882 173.912 174.700 0.158 0.000 0.984 91 T CA -0.638 61.556 62.100 0.157 0.000 1.049 91 T CB 0.207 69.135 68.868 0.100 0.000 0.947 91 T HN 0.404 nan 8.240 nan 0.000 0.472 92 L N 5.743 127.029 121.223 0.105 0.000 2.295 92 L HA 0.587 4.927 4.340 -0.001 0.000 0.285 92 L C -0.879 176.010 176.870 0.032 0.000 1.035 92 L CA -0.760 54.118 54.840 0.065 0.000 0.806 92 L CB 1.020 43.096 42.059 0.029 0.000 1.214 92 L HN 0.661 nan 8.230 nan 0.000 0.426 93 I N 5.799 126.379 120.570 0.017 0.000 2.359 93 I HA 0.160 4.330 4.170 -0.001 0.000 0.284 93 I C -0.455 175.627 176.117 -0.059 0.000 1.018 93 I CA -0.667 60.632 61.300 -0.001 0.000 1.173 93 I CB 1.751 39.763 38.000 0.020 0.000 1.326 93 I HN 0.376 nan 8.210 nan 0.000 0.462 94 L N 7.037 128.218 121.223 -0.070 0.000 2.319 94 L HA 0.656 4.995 4.340 -0.001 0.000 0.280 94 L C 0.229 176.956 176.870 -0.238 0.000 1.099 94 L CA 0.089 54.847 54.840 -0.137 0.000 0.828 94 L CB 0.791 42.793 42.059 -0.096 0.000 1.150 94 L HN 0.586 nan 8.230 nan 0.000 0.442 95 G N 4.119 112.656 108.800 -0.439 0.000 2.737 95 G HA2 0.375 4.334 3.960 -0.001 0.000 0.290 95 G HA3 0.375 4.334 3.960 -0.001 0.000 0.290 95 G C -1.033 173.367 174.900 -0.833 0.000 1.482 95 G CA -0.673 43.842 45.100 -0.975 0.000 1.017 95 G HN 0.709 nan 8.290 nan 0.000 0.529 96 N N 1.380 119.745 118.700 -0.558 0.000 2.439 96 N HA 0.438 5.178 4.740 -0.001 0.000 0.249 96 N C 0.964 176.359 175.510 -0.191 0.000 1.003 96 N CA -0.324 52.457 53.050 -0.448 0.000 0.942 96 N CB 2.020 40.236 38.487 -0.452 0.000 1.115 96 N HN 0.536 nan 8.380 nan 0.000 0.505 97 A N 2.403 125.102 122.820 -0.200 0.000 2.251 97 A HA 0.039 4.359 4.320 -0.001 0.000 0.209 97 A C 0.065 177.756 177.584 0.178 0.000 1.187 97 A CA -0.342 51.749 52.037 0.089 0.000 0.823 97 A CB -0.651 18.375 19.000 0.044 0.000 0.846 97 A HN 1.018 nan 8.150 nan 0.000 0.486 98 W N -0.380 120.913 121.300 -0.011 0.000 5.692 98 W HA -0.276 4.384 4.660 -0.001 0.000 0.371 98 W C 0.608 177.128 176.519 0.001 0.000 1.354 98 W CA 0.868 58.214 57.345 0.002 0.000 0.955 98 W CB -2.449 27.027 29.460 0.026 0.000 2.465 98 W HN 0.713 nan 8.180 nan 0.000 1.554 99 N N -0.227 118.528 118.700 0.091 0.000 2.735 99 N HA -0.303 4.436 4.740 -0.001 0.000 0.248 99 N C -0.238 175.326 175.510 0.090 0.000 1.083 99 N CA 0.886 53.971 53.050 0.059 0.000 0.703 99 N CB -0.812 37.727 38.487 0.086 0.000 1.005 99 N HN 0.622 nan 8.380 nan 0.000 0.550 100 N N 0.303 119.070 118.700 0.111 0.000 2.399 100 N HA 0.212 4.951 4.740 -0.001 0.000 0.280 100 N C 0.901 176.456 175.510 0.075 0.000 1.008 100 N CA -0.876 52.234 53.050 0.100 0.000 0.894 100 N CB 0.906 39.471 38.487 0.130 0.000 1.273 100 N HN 0.005 nan 8.380 nan 0.000 0.486 101 L N 3.087 124.342 121.223 0.054 0.000 1.990 101 L HA -0.118 4.221 4.340 -0.001 0.000 0.213 101 L C 1.723 178.626 176.870 0.056 0.000 1.072 101 L CA 2.004 56.873 54.840 0.048 0.000 0.755 101 L CB -1.089 40.997 42.059 0.045 0.000 0.889 101 L HN 0.772 nan 8.230 nan 0.000 0.432 102 E N -0.250 119.982 120.200 0.053 0.000 2.038 102 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 102 E C 2.310 178.939 176.600 0.049 0.000 1.000 102 E CA 1.589 58.016 56.400 0.045 0.000 0.803 102 E CB -0.132 29.588 29.700 0.032 0.000 0.750 102 E HN 0.345 nan 8.360 nan 0.000 0.448 103 K N 0.191 120.633 120.400 0.071 0.000 2.063 103 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 103 K C 2.230 178.916 176.600 0.143 0.000 1.048 103 K CA 1.847 58.194 56.287 0.100 0.000 0.928 103 K CB -0.081 32.529 32.500 0.184 0.000 0.713 103 K HN 0.277 nan 8.250 nan 0.000 0.442 104 Q N 0.672 120.543 119.800 0.118 0.000 2.119 104 Q HA -0.241 4.099 4.340 -0.001 0.000 0.201 104 Q C 1.984 178.033 176.000 0.081 0.000 0.972 104 Q CA 1.649 57.513 55.803 0.102 0.000 0.847 104 Q CB -0.415 28.348 28.738 0.041 0.000 0.903 104 Q HN 0.352 nan 8.270 nan 0.000 0.433 105 R N 0.897 121.439 120.500 0.069 0.000 2.096 105 R HA -0.011 4.329 4.340 -0.001 0.000 0.235 105 R C 2.288 178.621 176.300 0.056 0.000 1.127 105 R CA 1.268 57.411 56.100 0.071 0.000 0.968 105 R CB -0.696 29.652 30.300 0.080 0.000 0.861 105 R HN 0.239 nan 8.270 nan 0.000 0.440 106 A N 1.003 123.844 122.820 0.036 0.000 1.851 106 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 106 A C 2.026 179.605 177.584 -0.008 0.000 1.195 106 A CA 1.425 53.452 52.037 -0.017 0.000 0.622 106 A CB -1.070 17.877 19.000 -0.089 0.000 0.831 106 A HN 0.473 nan 8.150 nan 0.000 0.444 107 Y N -0.804 119.485 120.300 -0.019 0.000 2.128 107 Y HA -0.173 4.376 4.550 -0.001 0.000 0.284 107 Y C 2.318 178.168 175.900 -0.083 0.000 1.154 107 Y CA 1.241 59.317 58.100 -0.039 0.000 1.149 107 Y CB -0.566 37.868 38.460 -0.043 0.000 0.976 107 Y HN 0.216 nan 8.280 nan 0.000 0.505 108 L N -0.346 120.907 121.223 0.049 0.000 1.990 108 L HA -0.279 4.060 4.340 -0.001 0.000 0.213 108 L C 2.760 179.514 176.870 -0.193 0.000 1.072 108 L CA 2.362 57.090 54.840 -0.187 0.000 0.755 108 L CB -1.662 40.218 42.059 -0.298 0.000 0.889 108 L HN 0.374 nan 8.230 nan 0.000 0.432 109 S N -0.866 114.810 115.700 -0.040 0.000 2.368 109 S HA -0.228 4.241 4.470 -0.001 0.000 0.225 109 S C 2.012 176.652 174.600 0.066 0.000 1.030 109 S CA 1.635 59.877 58.200 0.071 0.000 0.999 109 S CB -0.218 63.049 63.200 0.112 0.000 0.844 109 S HN 0.470 nan 8.310 nan 0.000 0.459 110 M N -0.099 119.531 119.600 0.049 0.000 2.117 110 M HA -0.024 4.455 4.480 -0.001 0.000 0.262 110 M C 2.566 178.906 176.300 0.067 0.000 1.065 110 M CA 1.557 56.890 55.300 0.055 0.000 1.114 110 M CB -0.876 31.753 32.600 0.048 0.000 1.361 110 M HN 0.316 nan 8.290 nan 0.000 0.408 111 M N 1.083 120.720 119.600 0.061 0.000 2.073 111 M HA -0.195 4.284 4.480 -0.001 0.000 0.258 111 M C 2.560 178.885 176.300 0.041 0.000 1.070 111 M CA 2.307 57.630 55.300 0.037 0.000 1.103 111 M CB -0.430 32.163 32.600 -0.011 0.000 1.321 111 M HN 0.442 nan 8.290 nan 0.000 0.405 112 A N -0.495 122.353 122.820 0.047 0.000 1.877 112 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 112 A C 1.932 179.600 177.584 0.139 0.000 1.186 112 A CA 1.874 53.993 52.037 0.138 0.000 0.620 112 A CB -0.837 18.343 19.000 0.300 0.000 0.822 112 A HN 0.631 nan 8.150 nan 0.000 0.443 113 Q N -0.533 119.338 119.800 0.119 0.000 2.084 113 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 113 Q C 1.758 177.804 176.000 0.076 0.000 0.978 113 Q CA 1.360 57.220 55.803 0.094 0.000 0.844 113 Q CB -0.162 28.622 28.738 0.076 0.000 0.898 113 Q HN 0.434 nan 8.270 nan 0.000 0.426 114 K N 0.345 120.787 120.400 0.069 0.000 2.515 114 K HA -0.027 4.292 4.320 -0.001 0.000 0.196 114 K C -0.073 176.566 176.600 0.065 0.000 1.038 114 K CA 0.276 56.599 56.287 0.060 0.000 0.967 114 K CB 0.271 32.806 32.500 0.058 0.000 0.780 114 K HN 0.093 nan 8.250 nan 0.000 0.483 115 R N -0.084 120.463 120.500 0.079 0.000 3.261 115 R HA -0.113 4.227 4.340 -0.001 0.000 0.257 115 R C -0.267 176.083 176.300 0.083 0.000 1.014 115 R CA 0.461 56.614 56.100 0.087 0.000 0.681 115 R CB -3.059 27.290 30.300 0.081 0.000 1.155 115 R HN 0.133 nan 8.270 nan 0.000 0.424 116 V N -1.563 118.393 119.914 0.070 0.000 2.763 116 V HA 0.052 4.171 4.120 -0.001 0.000 0.306 116 V C 1.730 177.870 176.094 0.076 0.000 1.059 116 V CA -0.098 62.245 62.300 0.071 0.000 1.138 116 V CB 0.946 32.792 31.823 0.040 0.000 0.940 116 V HN 0.111 nan 8.190 nan 0.000 0.489 117 D N 2.770 123.238 120.400 0.113 0.000 2.178 117 D HA 0.152 4.792 4.640 -0.001 0.000 0.201 117 D C 0.835 177.152 176.300 0.030 0.000 0.980 117 D CA 1.968 56.036 54.000 0.114 0.000 0.842 117 D CB 0.168 41.105 40.800 0.229 0.000 0.948 117 D HN 0.972 nan 8.370 nan 0.000 0.472 118 G N -0.940 107.856 108.800 -0.007 0.000 2.608 118 G HA2 0.485 4.445 3.960 -0.001 0.000 0.291 118 G HA3 0.485 4.445 3.960 -0.001 0.000 0.291 118 G C -2.161 172.703 174.900 -0.060 0.000 1.425 118 G CA -0.536 44.526 45.100 -0.062 0.000 0.787 118 G HN 0.017 nan 8.290 nan 0.000 0.484 119 L N 0.124 121.300 121.223 -0.079 0.000 2.385 119 L HA 0.717 5.056 4.340 -0.001 0.000 0.273 119 L C -1.211 175.599 176.870 -0.100 0.000 0.990 119 L CA -1.076 53.714 54.840 -0.084 0.000 0.821 119 L CB 1.779 43.785 42.059 -0.088 0.000 1.279 119 L HN 0.376 nan 8.230 nan 0.000 0.412 120 L N 5.380 126.545 121.223 -0.096 0.000 2.282 120 L HA 0.583 4.922 4.340 -0.001 0.000 0.288 120 L C -0.484 176.305 176.870 -0.134 0.000 1.033 120 L CA -0.375 54.400 54.840 -0.108 0.000 0.807 120 L CB 1.716 43.727 42.059 -0.079 0.000 1.209 120 L HN 0.270 nan 8.230 nan 0.000 0.423 121 V N 5.595 125.417 119.914 -0.153 0.000 2.378 121 V HA 0.477 4.597 4.120 -0.001 0.000 0.288 121 V C 0.063 176.082 176.094 -0.124 0.000 1.016 121 V CA -0.374 61.843 62.300 -0.139 0.000 0.840 121 V CB 1.703 33.460 31.823 -0.110 0.000 0.994 121 V HN 0.766 nan 8.190 nan 0.000 0.431 122 M N 4.832 124.358 119.600 -0.125 0.000 2.389 122 M HA 0.289 4.769 4.480 -0.001 0.000 0.206 122 M C -0.006 176.210 176.300 -0.141 0.000 0.976 122 M CA -0.216 55.020 55.300 -0.106 0.000 0.648 122 M CB 0.562 33.051 32.600 -0.185 0.000 1.474 122 M HN 0.722 nan 8.290 nan 0.000 0.398 123 C N 0.142 119.416 119.300 -0.044 0.000 2.697 123 C HA 0.229 4.689 4.460 -0.001 0.000 0.267 123 C C 1.741 176.613 174.990 -0.197 0.000 1.278 123 C CA 0.464 59.325 59.018 -0.262 0.000 1.708 123 C CB -1.115 26.322 27.740 -0.506 0.000 1.860 123 C HN 1.071 nan 8.230 nan 0.000 0.589 124 S N 0.425 116.173 115.700 0.081 0.000 4.130 124 S HA -0.247 4.223 4.470 -0.001 0.000 0.326 124 S C -0.041 174.692 174.600 0.222 0.000 1.851 124 S CA 1.808 60.109 58.200 0.168 0.000 4.216 124 S CB -0.826 62.439 63.200 0.109 0.000 0.301 124 S HN 0.824 nan 8.310 nan 0.000 0.455 125 E N 0.468 120.692 120.200 0.040 0.000 2.179 125 E HA 0.533 4.883 4.350 -0.001 0.000 0.275 125 E C -1.504 175.054 176.600 -0.071 0.000 0.945 125 E CA -0.325 56.143 56.400 0.115 0.000 0.792 125 E CB 1.002 30.755 29.700 0.090 0.000 1.125 125 E HN 0.456 nan 8.360 nan 0.000 0.397 126 Y N 1.667 122.051 120.300 0.140 0.000 2.915 126 Y HA 0.267 4.816 4.550 -0.001 0.000 0.350 126 Y C -2.241 173.714 175.900 0.092 0.000 1.061 126 Y CA -2.564 55.628 58.100 0.153 0.000 1.179 126 Y CB 0.342 38.947 38.460 0.243 0.000 1.180 126 Y HN 0.400 nan 8.280 nan 0.000 0.605 127 P HA 0.067 nan 4.420 nan 0.000 0.274 127 P C 1.147 178.520 177.300 0.121 0.000 1.237 127 P CA -0.259 62.905 63.100 0.108 0.000 0.793 127 P CB 1.271 33.014 31.700 0.072 0.000 0.977 128 E N 1.928 122.184 120.200 0.094 0.000 2.068 128 E HA -0.216 4.133 4.350 -0.001 0.000 0.207 128 E C -0.787 175.877 176.600 0.105 0.000 1.032 128 E CA 2.492 58.948 56.400 0.093 0.000 0.839 128 E CB -1.916 27.822 29.700 0.063 0.000 0.758 128 E HN 0.402 nan 8.360 nan 0.000 0.457 129 P HA -0.194 nan 4.420 nan 0.000 0.217 129 P C 1.847 179.214 177.300 0.112 0.000 1.162 129 P CA 1.155 64.305 63.100 0.084 0.000 0.901 129 P CB -0.285 31.455 31.700 0.067 0.000 0.793 130 L N -1.108 120.185 121.223 0.116 0.000 2.042 130 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 130 L C 2.057 179.069 176.870 0.237 0.000 1.076 130 L CA 1.827 56.750 54.840 0.139 0.000 0.749 130 L CB -0.902 41.204 42.059 0.079 0.000 0.893 130 L HN -0.036 nan 8.230 nan 0.000 0.432 131 L N 0.074 121.461 121.223 0.274 0.000 2.017 131 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 131 L C 3.005 180.047 176.870 0.287 0.000 1.073 131 L CA 1.964 57.018 54.840 0.357 0.000 0.745 131 L CB -2.012 40.219 42.059 0.287 0.000 0.894 131 L HN 0.301 nan 8.230 nan 0.000 0.432 132 A N -0.516 122.410 122.820 0.178 0.000 1.859 132 A HA -0.309 4.011 4.320 -0.001 0.000 0.217 132 A C 2.410 180.063 177.584 0.116 0.000 1.198 132 A CA 2.332 54.432 52.037 0.106 0.000 0.629 132 A CB -0.588 18.458 19.000 0.077 0.000 0.830 132 A HN 0.354 nan 8.150 nan 0.000 0.446 133 M N -0.653 119.045 119.600 0.164 0.000 2.082 133 M HA -0.173 4.307 4.480 -0.001 0.000 0.258 133 M C 2.103 178.597 176.300 0.324 0.000 1.069 133 M CA 1.658 57.094 55.300 0.227 0.000 1.102 133 M CB -0.447 32.284 32.600 0.218 0.000 1.336 133 M HN 0.467 nan 8.290 nan 0.000 0.404 134 L N -0.685 120.730 121.223 0.320 0.000 2.013 134 L HA -0.301 4.039 4.340 -0.001 0.000 0.212 134 L C 2.360 179.436 176.870 0.342 0.000 1.073 134 L CA 1.835 56.924 54.840 0.416 0.000 0.753 134 L CB -0.848 41.535 42.059 0.541 0.000 0.890 134 L HN 0.393 nan 8.230 nan 0.000 0.432 135 E N 0.187 120.363 120.200 -0.039 0.000 2.118 135 E HA -0.246 4.104 4.350 -0.001 0.000 0.195 135 E C 1.965 178.444 176.600 -0.201 0.000 0.992 135 E CA 1.152 57.170 56.400 -0.636 0.000 0.804 135 E CB 0.068 29.353 29.700 -0.690 0.000 0.741 135 E HN 0.413 nan 8.360 nan 0.000 0.458 136 E N -0.818 119.344 120.200 -0.062 0.000 2.333 136 E HA -0.202 4.148 4.350 -0.001 0.000 0.200 136 E C 0.310 176.745 176.600 -0.275 0.000 1.010 136 E CA 0.835 57.127 56.400 -0.181 0.000 0.841 136 E CB 0.018 29.568 29.700 -0.250 0.000 0.757 136 E HN 0.512 nan 8.360 nan 0.000 0.508 137 Y N -0.266 120.096 120.300 0.102 0.000 2.715 137 Y HA 0.177 4.727 4.550 -0.001 0.000 0.255 137 Y C 1.406 177.317 175.900 0.018 0.000 1.139 137 Y CA -0.517 57.647 58.100 0.107 0.000 1.151 137 Y CB 0.254 38.724 38.460 0.017 0.000 1.201 137 Y HN -0.037 nan 8.280 nan 0.000 0.556 138 R N -0.274 120.347 120.500 0.202 0.000 2.211 138 R HA -0.220 4.120 4.340 -0.001 0.000 0.240 138 R C 1.678 178.071 176.300 0.155 0.000 1.144 138 R CA 2.081 58.306 56.100 0.209 0.000 0.992 138 R CB -1.016 29.364 30.300 0.133 0.000 0.869 138 R HN 0.477 nan 8.270 nan 0.000 0.462 139 H N 0.850 119.978 119.070 0.096 0.000 2.491 139 H HA -0.026 4.529 4.556 -0.001 0.000 0.290 139 H C 0.523 175.908 175.328 0.096 0.000 1.050 139 H CA 0.498 56.592 56.048 0.077 0.000 1.309 139 H CB -0.279 29.511 29.762 0.047 0.000 1.392 139 H HN 0.374 nan 8.280 nan 0.000 0.554 140 I N 3.357 123.643 120.570 -0.474 0.000 2.325 140 I HA 0.304 4.474 4.170 -0.001 0.000 0.291 140 I C -2.562 173.504 176.117 -0.086 0.000 1.019 140 I CA -3.464 57.682 61.300 -0.257 0.000 1.302 140 I CB 1.239 39.071 38.000 -0.279 0.000 1.401 140 I HN -0.194 nan 8.210 nan 0.000 0.485 141 P HA 0.076 nan 4.420 nan 0.000 0.262 141 P C -0.811 176.454 177.300 -0.058 0.000 1.182 141 P CA 0.233 63.310 63.100 -0.038 0.000 0.761 141 P CB 0.341 32.009 31.700 -0.054 0.000 0.795 142 M N 2.619 122.184 119.600 -0.059 0.000 2.578 142 M HA 0.606 5.085 4.480 -0.001 0.000 0.276 142 M C -2.034 174.182 176.300 -0.140 0.000 1.245 142 M CA -1.235 54.010 55.300 -0.093 0.000 0.871 142 M CB 2.614 35.172 32.600 -0.071 0.000 1.722 142 M HN 0.116 nan 8.290 nan 0.000 0.473 143 V N 2.212 122.024 119.914 -0.171 0.000 2.686 143 V HA 0.696 4.816 4.120 -0.001 0.000 0.306 143 V C -1.571 174.350 176.094 -0.289 0.000 1.065 143 V CA -0.435 61.734 62.300 -0.219 0.000 0.894 143 V CB 2.083 33.803 31.823 -0.172 0.000 1.004 143 V HN 0.829 nan 8.190 nan 0.000 0.424 144 V N 7.988 127.623 119.914 -0.464 0.000 2.498 144 V HA 0.315 4.434 4.120 -0.001 0.000 0.279 144 V C 0.968 176.784 176.094 -0.464 0.000 1.048 144 V CA -0.091 61.833 62.300 -0.628 0.000 0.967 144 V CB 1.485 32.464 31.823 -1.407 0.000 0.988 144 V HN 1.021 nan 8.190 nan 0.000 0.473 145 M N 2.351 121.762 119.600 -0.314 0.000 2.371 145 M HA 0.182 4.662 4.480 -0.001 0.000 0.246 145 M C 0.294 176.521 176.300 -0.121 0.000 1.103 145 M CA 0.152 55.342 55.300 -0.183 0.000 1.010 145 M CB 0.082 32.614 32.600 -0.114 0.000 1.457 145 M HN 0.806 nan 8.290 nan 0.000 0.486 146 D N -1.283 119.014 120.400 -0.172 0.000 2.571 146 D HA 0.054 4.694 4.640 -0.001 0.000 0.239 146 D C -0.430 175.940 176.300 0.117 0.000 1.267 146 D CA -0.283 53.722 54.000 0.008 0.000 0.823 146 D CB 0.013 40.893 40.800 0.133 0.000 1.056 146 D HN 0.022 nan 8.370 nan 0.000 0.494 147 W N 0.430 121.663 121.300 -0.112 0.000 2.332 147 W HA 0.642 5.302 4.660 -0.001 0.000 0.351 147 W C 1.574 178.052 176.519 -0.067 0.000 1.195 147 W CA -0.829 56.430 57.345 -0.143 0.000 1.334 147 W CB 1.200 30.524 29.460 -0.226 0.000 1.206 147 W HN -0.005 nan 8.180 nan 0.000 0.637 148 G N -0.152 108.760 108.800 0.186 0.000 2.545 148 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.212 148 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.212 148 G C 0.150 175.093 174.900 0.071 0.000 1.144 148 G CA 0.317 45.481 45.100 0.107 0.000 0.813 148 G HN 0.383 nan 8.290 nan 0.000 0.531 149 E N -0.367 119.860 120.200 0.044 0.000 2.416 149 E HA 0.601 4.950 4.350 -0.001 0.000 0.273 149 E C -1.316 175.298 176.600 0.023 0.000 0.935 149 E CA -1.047 55.357 56.400 0.007 0.000 0.784 149 E CB 1.426 31.091 29.700 -0.057 0.000 1.301 149 E HN 0.025 nan 8.360 nan 0.000 0.454 150 A N 1.896 124.737 122.820 0.035 0.000 2.395 150 A HA 0.235 4.555 4.320 -0.001 0.000 0.286 150 A C 0.323 177.799 177.584 -0.179 0.000 1.193 150 A CA -0.379 51.712 52.037 0.090 0.000 0.852 150 A CB 0.001 19.074 19.000 0.122 0.000 1.118 150 A HN 0.524 nan 8.150 nan 0.000 0.524 151 K N 1.100 121.076 120.400 -0.706 0.000 2.487 151 K HA 0.352 4.671 4.320 -0.001 0.000 0.192 151 K C 0.299 176.651 176.600 -0.414 0.000 1.027 151 K CA 1.123 56.875 56.287 -0.891 0.000 1.054 151 K CB 0.284 31.725 32.500 -1.765 0.000 0.824 151 K HN 0.834 nan 8.250 nan 0.000 0.510 152 A N 0.409 123.160 122.820 -0.115 0.000 2.594 152 A HA 0.216 4.536 4.320 -0.001 0.000 0.296 152 A C -0.720 176.857 177.584 -0.011 0.000 1.061 152 A CA -0.722 51.318 52.037 0.006 0.000 0.689 152 A CB 0.861 19.792 19.000 -0.115 0.000 1.280 152 A HN 0.182 nan 8.150 nan 0.000 0.406 153 D N 0.236 120.716 120.400 0.132 0.000 2.355 153 D HA -0.034 4.605 4.640 -0.001 0.000 0.218 153 D C 0.600 176.996 176.300 0.159 0.000 1.004 153 D CA 0.876 54.953 54.000 0.127 0.000 0.880 153 D CB -0.258 40.638 40.800 0.159 0.000 0.911 153 D HN 0.546 nan 8.370 nan 0.000 0.528 154 F N 0.874 120.878 119.950 0.091 0.000 2.668 154 F HA 0.465 4.991 4.527 -0.001 0.000 0.297 154 F C -0.247 175.588 175.800 0.059 0.000 1.124 154 F CA -0.852 57.191 58.000 0.072 0.000 1.353 154 F CB -0.253 38.795 39.000 0.081 0.000 0.992 154 F HN -0.306 nan 8.300 nan 0.000 0.524 155 T N -1.826 112.561 114.554 -0.278 0.000 2.843 155 T HA 0.312 4.662 4.350 -0.001 0.000 0.302 155 T C -1.303 173.295 174.700 -0.170 0.000 1.232 155 T CA -0.891 61.062 62.100 -0.246 0.000 1.009 155 T CB 2.170 70.785 68.868 -0.421 0.000 1.254 155 T HN -0.170 nan 8.240 nan 0.000 0.504 156 D N 0.434 120.736 120.400 -0.163 0.000 2.348 156 D HA 0.731 5.370 4.640 -0.001 0.000 0.249 156 D C -0.339 175.850 176.300 -0.186 0.000 1.110 156 D CA -0.126 53.794 54.000 -0.132 0.000 0.967 156 D CB 1.309 42.041 40.800 -0.114 0.000 1.139 156 D HN 0.864 nan 8.370 nan 0.000 0.466 157 A N 0.095 122.839 122.820 -0.127 0.000 2.549 157 A HA 0.599 4.919 4.320 -0.001 0.000 0.297 157 A C -1.371 176.162 177.584 -0.086 0.000 1.061 157 A CA -0.726 51.229 52.037 -0.137 0.000 0.690 157 A CB 1.718 20.703 19.000 -0.024 0.000 1.287 157 A HN 0.358 nan 8.150 nan 0.000 0.402 158 V N 2.346 122.204 119.914 -0.093 0.000 2.540 158 V HA 0.847 4.966 4.120 -0.001 0.000 0.302 158 V C -1.071 175.004 176.094 -0.031 0.000 1.035 158 V CA -0.627 61.639 62.300 -0.057 0.000 0.873 158 V CB 1.235 33.020 31.823 -0.062 0.000 0.992 158 V HN 1.376 nan 8.190 nan 0.000 0.428 159 I N 3.527 124.086 120.570 -0.020 0.000 2.474 159 I HA 0.752 4.922 4.170 -0.001 0.000 0.294 159 I C 0.240 176.334 176.117 -0.038 0.000 1.005 159 I CA -0.218 61.081 61.300 -0.001 0.000 1.113 159 I CB 2.069 40.077 38.000 0.014 0.000 1.289 159 I HN 0.628 nan 8.210 nan 0.000 0.436 160 D N 2.677 123.075 120.400 -0.002 0.000 2.379 160 D HA 0.026 4.666 4.640 -0.001 0.000 0.208 160 D C -0.075 176.228 176.300 0.005 0.000 1.065 160 D CA 0.033 54.031 54.000 -0.005 0.000 0.848 160 D CB -0.317 40.523 40.800 0.066 0.000 0.949 160 D HN 0.661 nan 8.370 nan 0.000 0.509 161 N N 0.160 118.878 118.700 0.029 0.000 2.756 161 N HA -0.183 4.556 4.740 -0.001 0.000 0.248 161 N C 0.824 176.467 175.510 0.220 0.000 1.062 161 N CA 0.684 53.802 53.050 0.113 0.000 0.696 161 N CB -1.231 37.294 38.487 0.064 0.000 0.946 161 N HN 0.446 nan 8.380 nan 0.000 0.548 162 A N -0.360 122.589 122.820 0.216 0.000 2.070 162 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 162 A C 1.799 179.569 177.584 0.309 0.000 1.159 162 A CA 1.288 53.469 52.037 0.241 0.000 0.656 162 A CB -0.357 18.736 19.000 0.154 0.000 0.800 162 A HN 0.480 nan 8.150 nan 0.000 0.453 163 F N 1.217 121.260 119.950 0.155 0.000 2.270 163 F HA -0.034 4.492 4.527 -0.001 0.000 0.295 163 F C 2.207 178.120 175.800 0.188 0.000 1.087 163 F CA 1.559 59.657 58.000 0.162 0.000 1.365 163 F CB -0.123 38.940 39.000 0.105 0.000 1.056 163 F HN 0.459 nan 8.300 nan 0.000 0.506 164 E N -0.499 119.925 120.200 0.373 0.000 2.274 164 E HA -0.008 4.342 4.350 -0.001 0.000 0.194 164 E C 2.211 178.932 176.600 0.203 0.000 0.996 164 E CA 1.090 57.640 56.400 0.250 0.000 0.840 164 E CB -0.734 29.128 29.700 0.271 0.000 0.772 164 E HN 0.402 nan 8.360 nan 0.000 0.491 165 G N 0.804 109.755 108.800 0.252 0.000 2.426 165 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.214 165 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.214 165 G C 1.536 176.573 174.900 0.228 0.000 1.156 165 G CA 0.330 45.572 45.100 0.237 0.000 0.802 165 G HN 0.379 nan 8.290 nan 0.000 0.534 166 G N 0.023 108.991 108.800 0.280 0.000 2.421 166 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.216 166 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.216 166 G C 1.613 176.513 174.900 -0.001 0.000 1.171 166 G CA 1.048 46.266 45.100 0.197 0.000 0.775 166 G HN 0.393 nan 8.290 nan 0.000 0.543 167 Y N 0.974 121.141 120.300 -0.222 0.000 2.181 167 Y HA -0.068 4.481 4.550 -0.001 0.000 0.288 167 Y C 2.953 178.752 175.900 -0.169 0.000 1.146 167 Y CA 1.803 59.744 58.100 -0.264 0.000 1.164 167 Y CB -0.120 38.175 38.460 -0.275 0.000 0.982 167 Y HN 0.139 nan 8.280 nan 0.000 0.515 168 M N -0.563 119.072 119.600 0.059 0.000 2.149 168 M HA -0.260 4.219 4.480 -0.001 0.000 0.261 168 M C 2.439 178.668 176.300 -0.118 0.000 1.064 168 M CA 1.682 56.974 55.300 -0.013 0.000 1.102 168 M CB -0.541 32.061 32.600 0.004 0.000 1.369 168 M HN 0.434 nan 8.290 nan 0.000 0.408 169 A N 0.601 123.303 122.820 -0.196 0.000 1.858 169 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 169 A C 2.381 179.854 177.584 -0.185 0.000 1.190 169 A CA 1.925 53.796 52.037 -0.277 0.000 0.617 169 A CB -1.616 16.953 19.000 -0.719 0.000 0.827 169 A HN 0.523 nan 8.150 nan 0.000 0.443 170 G N -0.562 108.063 108.800 -0.293 0.000 2.440 170 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 170 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 170 G C 1.719 176.427 174.900 -0.319 0.000 1.154 170 G CA 0.918 45.748 45.100 -0.451 0.000 0.767 170 G HN 0.415 nan 8.290 nan 0.000 0.552 171 R N -0.532 119.751 120.500 -0.362 0.000 2.097 171 R HA -0.164 4.176 4.340 -0.001 0.000 0.236 171 R C 2.209 178.452 176.300 -0.095 0.000 1.135 171 R CA 1.603 57.541 56.100 -0.269 0.000 0.934 171 R CB -1.283 28.854 30.300 -0.272 0.000 0.846 171 R HN 0.503 nan 8.270 nan 0.000 0.431 172 Y N 1.826 122.042 120.300 -0.139 0.000 2.069 172 Y HA -0.267 4.283 4.550 -0.001 0.000 0.278 172 Y C 2.381 178.268 175.900 -0.022 0.000 1.175 172 Y CA 1.774 59.833 58.100 -0.068 0.000 1.134 172 Y CB -0.588 37.832 38.460 -0.066 0.000 0.965 172 Y HN -0.017 nan 8.280 nan 0.000 0.498 173 L N -0.698 120.567 121.223 0.069 0.000 1.989 173 L HA -0.286 4.053 4.340 -0.001 0.000 0.211 173 L C 2.506 179.398 176.870 0.036 0.000 1.071 173 L CA 1.859 56.731 54.840 0.053 0.000 0.749 173 L CB -0.783 41.311 42.059 0.059 0.000 0.890 173 L HN 0.261 nan 8.230 nan 0.000 0.431 174 I N -0.081 120.460 120.570 -0.049 0.000 2.118 174 I HA -0.331 3.838 4.170 -0.001 0.000 0.241 174 I C 2.478 178.551 176.117 -0.073 0.000 1.070 174 I CA 1.607 62.864 61.300 -0.073 0.000 1.327 174 I CB -0.271 37.643 38.000 -0.143 0.000 1.034 174 I HN 0.313 nan 8.210 nan 0.000 0.405 175 E N 0.054 120.189 120.200 -0.109 0.000 2.338 175 E HA -0.161 4.189 4.350 -0.001 0.000 0.197 175 E C 1.822 178.335 176.600 -0.146 0.000 1.007 175 E CA 0.445 56.775 56.400 -0.116 0.000 0.849 175 E CB -0.055 29.572 29.700 -0.122 0.000 0.774 175 E HN 0.402 nan 8.360 nan 0.000 0.506 176 R N -0.380 120.017 120.500 -0.172 0.000 2.317 176 R HA 0.058 4.397 4.340 -0.001 0.000 0.208 176 R C 1.115 177.336 176.300 -0.132 0.000 0.914 176 R CA 0.745 56.745 56.100 -0.167 0.000 1.060 176 R CB 1.055 31.223 30.300 -0.220 0.000 1.015 176 R HN 0.340 nan 8.270 nan 0.000 0.498 177 G N 0.357 109.098 108.800 -0.099 0.000 2.227 177 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.168 177 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.168 177 G C -0.108 174.727 174.900 -0.109 0.000 1.006 177 G CA -0.573 44.464 45.100 -0.105 0.000 0.684 177 G HN 0.324 nan 8.290 nan 0.000 0.489 178 H N 0.174 119.286 119.070 0.071 0.000 2.487 178 H HA 0.584 5.139 4.556 -0.001 0.000 0.333 178 H C 1.003 176.327 175.328 -0.007 0.000 1.114 178 H CA -0.009 56.084 56.048 0.076 0.000 1.310 178 H CB 1.376 31.166 29.762 0.048 0.000 1.462 178 H HN 0.217 nan 8.280 nan 0.000 0.516 179 R N 0.850 121.433 120.500 0.138 0.000 2.702 179 R HA 0.073 4.413 4.340 -0.001 0.000 0.223 179 R C -0.270 176.118 176.300 0.147 0.000 0.953 179 R CA 0.022 56.119 56.100 -0.005 0.000 1.068 179 R CB 0.962 31.087 30.300 -0.293 0.000 1.600 179 R HN 0.594 nan 8.270 nan 0.000 0.602 180 E N 2.068 122.419 120.200 0.252 0.000 2.035 180 E HA 0.401 4.751 4.350 -0.001 0.000 0.271 180 E C -0.730 175.980 176.600 0.183 0.000 0.953 180 E CA -0.038 56.593 56.400 0.385 0.000 0.777 180 E CB 1.093 31.046 29.700 0.420 0.000 1.104 180 E HN 0.086 nan 8.360 nan 0.000 0.408 181 I N 1.345 122.050 120.570 0.225 0.000 2.828 181 I HA 0.584 4.754 4.170 -0.001 0.000 0.302 181 I C 0.436 176.609 176.117 0.094 0.000 1.101 181 I CA -1.077 60.270 61.300 0.078 0.000 1.031 181 I CB 2.256 40.389 38.000 0.221 0.000 1.231 181 I HN 0.442 nan 8.210 nan 0.000 0.427 182 G N 2.168 110.911 108.800 -0.095 0.000 2.600 182 G HA2 0.675 4.635 3.960 -0.001 0.000 0.303 182 G HA3 0.675 4.635 3.960 -0.001 0.000 0.303 182 G C -1.646 173.193 174.900 -0.101 0.000 1.253 182 G CA -0.665 44.374 45.100 -0.102 0.000 0.974 182 G HN 0.471 nan 8.290 nan 0.000 0.483 183 V N 0.266 120.105 119.914 -0.126 0.000 2.888 183 V HA 0.712 4.832 4.120 -0.001 0.000 0.309 183 V C -1.328 174.616 176.094 -0.250 0.000 1.114 183 V CA -0.954 61.181 62.300 -0.275 0.000 0.940 183 V CB 1.767 33.372 31.823 -0.363 0.000 1.021 183 V HN 0.644 nan 8.190 nan 0.000 0.426 184 I N 8.426 128.781 120.570 -0.359 0.000 2.495 184 I HA 0.434 4.604 4.170 -0.001 0.000 0.277 184 I C -2.521 173.349 176.117 -0.411 0.000 1.045 184 I CA -1.626 59.491 61.300 -0.305 0.000 1.135 184 I CB 2.073 39.906 38.000 -0.278 0.000 1.241 184 I HN 0.510 nan 8.210 nan 0.000 0.469 185 P HA 0.282 nan 4.420 nan 0.000 0.278 185 P C 0.040 177.074 177.300 -0.443 0.000 1.266 185 P CA -0.080 62.792 63.100 -0.380 0.000 0.807 185 P CB 1.496 33.058 31.700 -0.229 0.000 1.094 186 G N 0.038 108.488 108.800 -0.582 0.000 2.522 186 G HA2 0.481 4.441 3.960 -0.001 0.000 0.304 186 G HA3 0.481 4.441 3.960 -0.001 0.000 0.304 186 G C -2.610 172.048 174.900 -0.402 0.000 1.210 186 G CA -1.938 42.633 45.100 -0.883 0.000 0.960 186 G HN 0.325 nan 8.290 nan 0.000 0.497 187 P HA -0.051 nan 4.420 nan 0.000 0.257 187 P C 1.199 178.491 177.300 -0.012 0.000 1.162 187 P CA 0.215 63.274 63.100 -0.067 0.000 0.762 187 P CB 0.314 32.034 31.700 0.033 0.000 0.753 188 L N 2.386 123.603 121.223 -0.010 0.000 2.349 188 L HA -0.176 4.164 4.340 -0.001 0.000 0.220 188 L C 1.333 178.233 176.870 0.050 0.000 1.130 188 L CA 1.594 56.445 54.840 0.018 0.000 0.791 188 L CB -0.740 41.328 42.059 0.015 0.000 0.918 188 L HN 0.392 nan 8.230 nan 0.000 0.444 189 E N -0.265 119.973 120.200 0.064 0.000 2.463 189 E HA 0.079 4.429 4.350 -0.001 0.000 0.191 189 E C 0.123 176.801 176.600 0.131 0.000 1.083 189 E CA 0.091 56.544 56.400 0.089 0.000 0.872 189 E CB 0.212 29.963 29.700 0.084 0.000 0.966 189 E HN 0.311 nan 8.360 nan 0.000 0.491 190 R N -0.626 119.953 120.500 0.131 0.000 2.854 190 R HA 0.288 4.627 4.340 -0.001 0.000 0.271 190 R C 0.603 176.989 176.300 0.143 0.000 0.994 190 R CA -0.618 55.586 56.100 0.173 0.000 0.945 190 R CB 0.811 31.240 30.300 0.215 0.000 1.194 190 R HN -0.109 nan 8.270 nan 0.000 0.476 191 N N -0.001 118.793 118.700 0.156 0.000 2.028 191 N HA -0.166 4.573 4.740 -0.001 0.000 0.194 191 N C 1.184 176.754 175.510 0.101 0.000 1.050 191 N CA 2.602 55.728 53.050 0.127 0.000 0.848 191 N CB -0.178 38.395 38.487 0.144 0.000 1.038 191 N HN 0.698 nan 8.380 nan 0.000 0.423 192 T N -3.172 111.432 114.554 0.084 0.000 2.869 192 T HA -0.034 4.315 4.350 -0.001 0.000 0.270 192 T C 1.674 176.424 174.700 0.083 0.000 1.082 192 T CA 1.256 63.373 62.100 0.028 0.000 1.123 192 T CB -0.924 67.908 68.868 -0.060 0.000 0.856 192 T HN 0.294 nan 8.240 nan 0.000 0.499 193 G N 1.222 110.086 108.800 0.108 0.000 2.558 193 G HA2 0.384 4.343 3.960 -0.001 0.000 0.218 193 G HA3 0.384 4.343 3.960 -0.001 0.000 0.218 193 G C 1.846 176.754 174.900 0.014 0.000 1.567 193 G CA 0.400 45.501 45.100 0.000 0.000 0.950 193 G HN 0.527 nan 8.290 nan 0.000 0.517 194 A N 0.642 123.490 122.820 0.047 0.000 1.909 194 A HA -0.081 4.239 4.320 -0.001 0.000 0.221 194 A C 2.672 180.327 177.584 0.120 0.000 1.223 194 A CA 2.959 55.040 52.037 0.074 0.000 0.658 194 A CB -1.477 17.570 19.000 0.078 0.000 0.831 194 A HN 0.888 nan 8.150 nan 0.000 0.462 195 G N -1.134 107.745 108.800 0.131 0.000 2.446 195 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 195 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 195 G C 1.758 176.788 174.900 0.217 0.000 1.168 195 G CA 1.038 46.255 45.100 0.195 0.000 0.771 195 G HN 0.608 nan 8.290 nan 0.000 0.551 196 R N -0.653 119.930 120.500 0.138 0.000 2.096 196 R HA 0.023 4.363 4.340 -0.001 0.000 0.235 196 R C 2.462 178.923 176.300 0.268 0.000 1.127 196 R CA 0.995 57.200 56.100 0.175 0.000 0.968 196 R CB -0.502 29.803 30.300 0.009 0.000 0.861 196 R HN 0.356 nan 8.270 nan 0.000 0.440 197 L N 0.782 122.126 121.223 0.202 0.000 2.083 197 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 197 L C 2.173 179.210 176.870 0.277 0.000 1.083 197 L CA 1.917 56.899 54.840 0.237 0.000 0.752 197 L CB -0.633 41.498 42.059 0.120 0.000 0.899 197 L HN 0.128 nan 8.230 nan 0.000 0.433 198 A N -0.690 122.273 122.820 0.238 0.000 1.898 198 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 198 A C 2.347 179.972 177.584 0.068 0.000 1.181 198 A CA 1.357 53.550 52.037 0.261 0.000 0.620 198 A CB -1.518 17.715 19.000 0.389 0.000 0.819 198 A HN 0.505 nan 8.150 nan 0.000 0.442 199 G N -1.213 107.433 108.800 -0.256 0.000 2.418 199 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 199 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 199 G C 1.477 176.209 174.900 -0.279 0.000 1.158 199 G CA 1.162 45.653 45.100 -1.016 0.000 0.771 199 G HN 0.504 nan 8.290 nan 0.000 0.545 200 F N 0.478 120.342 119.950 -0.143 0.000 2.171 200 F HA 0.041 4.567 4.527 -0.001 0.000 0.300 200 F C 2.503 178.271 175.800 -0.052 0.000 1.090 200 F CA 1.674 59.609 58.000 -0.107 0.000 1.293 200 F CB 0.017 39.046 39.000 0.049 0.000 1.013 200 F HN 0.132 nan 8.300 nan 0.000 0.486 201 M N 0.858 120.548 119.600 0.149 0.000 2.254 201 M HA -0.077 4.402 4.480 -0.001 0.000 0.265 201 M C 2.124 178.400 176.300 -0.039 0.000 1.066 201 M CA 1.628 56.970 55.300 0.070 0.000 1.123 201 M CB -0.471 32.245 32.600 0.194 0.000 1.388 201 M HN 0.172 nan 8.290 nan 0.000 0.425 202 K N 0.167 120.572 120.400 0.009 0.000 2.009 202 K HA -0.096 4.224 4.320 -0.001 0.000 0.210 202 K C 1.823 178.439 176.600 0.027 0.000 1.049 202 K CA 2.079 58.426 56.287 0.099 0.000 0.929 202 K CB -0.764 31.883 32.500 0.245 0.000 0.714 202 K HN 0.199 nan 8.250 nan 0.000 0.440 203 A N 1.172 123.904 122.820 -0.146 0.000 1.958 203 A HA -0.204 4.116 4.320 -0.001 0.000 0.221 203 A C 2.247 179.621 177.584 -0.350 0.000 1.178 203 A CA 2.133 53.876 52.037 -0.491 0.000 0.642 203 A CB -0.606 17.839 19.000 -0.926 0.000 0.816 203 A HN 0.451 nan 8.150 nan 0.000 0.453 204 M N -0.390 118.999 119.600 -0.353 0.000 2.077 204 M HA -0.114 4.365 4.480 -0.001 0.000 0.261 204 M C 2.054 178.280 176.300 -0.123 0.000 1.070 204 M CA 1.454 56.602 55.300 -0.253 0.000 1.125 204 M CB -1.456 31.003 32.600 -0.235 0.000 1.339 204 M HN 0.499 nan 8.290 nan 0.000 0.409 205 E N 0.668 120.828 120.200 -0.066 0.000 2.097 205 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 205 E C 1.821 178.408 176.600 -0.022 0.000 1.000 205 E CA 1.238 57.627 56.400 -0.019 0.000 0.804 205 E CB -0.612 29.100 29.700 0.020 0.000 0.740 205 E HN 0.621 nan 8.360 nan 0.000 0.454 206 E N 0.795 120.986 120.200 -0.016 0.000 2.097 206 E HA -0.159 4.191 4.350 -0.001 0.000 0.196 206 E C 1.775 178.350 176.600 -0.042 0.000 1.000 206 E CA 1.254 57.652 56.400 -0.004 0.000 0.804 206 E CB -0.122 29.591 29.700 0.022 0.000 0.740 206 E HN 0.242 nan 8.360 nan 0.000 0.454 207 A N 0.382 123.150 122.820 -0.086 0.000 2.278 207 A HA 0.081 4.400 4.320 -0.001 0.000 0.212 207 A C 0.804 178.337 177.584 -0.086 0.000 1.213 207 A CA 0.028 52.006 52.037 -0.097 0.000 0.840 207 A CB -0.280 18.636 19.000 -0.139 0.000 0.866 207 A HN 0.259 nan 8.150 nan 0.000 0.489 208 M N -1.143 118.420 119.600 -0.062 0.000 2.461 208 M HA -0.164 4.316 4.480 -0.001 0.000 0.203 208 M C -0.767 175.496 176.300 -0.061 0.000 0.428 208 M CA 0.783 56.052 55.300 -0.051 0.000 0.509 208 M CB -1.831 30.740 32.600 -0.047 0.000 1.851 208 M HN 0.375 nan 8.290 nan 0.000 0.834 209 I N 2.063 122.595 120.570 -0.063 0.000 2.377 209 I HA 0.376 4.546 4.170 -0.001 0.000 0.293 209 I C 0.573 176.680 176.117 -0.016 0.000 0.987 209 I CA -0.790 60.480 61.300 -0.049 0.000 1.185 209 I CB 1.746 39.707 38.000 -0.065 0.000 1.341 209 I HN 0.066 nan 8.210 nan 0.000 0.455 210 K N 6.799 127.201 120.400 0.004 0.000 2.221 210 K HA 0.491 4.810 4.320 -0.001 0.000 0.258 210 K C -0.949 175.683 176.600 0.052 0.000 0.944 210 K CA -0.655 55.642 56.287 0.017 0.000 0.823 210 K CB 2.354 34.849 32.500 -0.009 0.000 1.113 210 K HN 0.382 nan 8.250 nan 0.000 0.431 211 V N 1.404 121.372 119.914 0.089 0.000 2.357 211 V HA 0.422 4.541 4.120 -0.001 0.000 0.284 211 V C -2.475 173.663 176.094 0.074 0.000 1.018 211 V CA -1.925 60.468 62.300 0.155 0.000 0.841 211 V CB 0.902 32.893 31.823 0.281 0.000 0.991 211 V HN 0.741 nan 8.190 nan 0.000 0.437 212 P HA 0.141 nan 4.420 nan 0.000 0.264 212 P C 0.718 177.998 177.300 -0.033 0.000 1.193 212 P CA 0.210 63.216 63.100 -0.156 0.000 0.763 212 P CB 0.723 32.116 31.700 -0.512 0.000 0.810 213 E N 1.502 121.693 120.200 -0.015 0.000 2.219 213 E HA -0.224 4.126 4.350 -0.001 0.000 0.198 213 E C 1.039 177.678 176.600 0.065 0.000 0.998 213 E CA 1.657 58.077 56.400 0.033 0.000 0.818 213 E CB -0.796 28.916 29.700 0.020 0.000 0.741 213 E HN 0.402 nan 8.360 nan 0.000 0.477 214 S N -1.001 114.724 115.700 0.042 0.000 2.607 214 S HA -0.027 4.443 4.470 -0.001 0.000 0.224 214 S C 0.617 175.434 174.600 0.362 0.000 0.969 214 S CA 0.123 58.398 58.200 0.126 0.000 0.927 214 S CB -0.255 62.989 63.200 0.073 0.000 0.772 214 S HN 0.399 nan 8.310 nan 0.000 0.533 215 W N 1.474 122.767 121.300 -0.013 0.000 3.127 215 W HA 0.525 5.185 4.660 -0.001 0.000 0.344 215 W C 0.291 176.792 176.519 -0.031 0.000 1.151 215 W CA -1.499 55.831 57.345 -0.024 0.000 1.765 215 W CB 0.206 29.655 29.460 -0.019 0.000 1.085 215 W HN 0.202 nan 8.180 nan 0.000 0.596 216 I N 1.889 122.566 120.570 0.177 0.000 2.330 216 I HA 0.487 4.656 4.170 -0.001 0.000 0.289 216 I C -1.114 175.013 176.117 0.016 0.000 1.001 216 I CA -0.704 60.637 61.300 0.068 0.000 1.193 216 I CB 0.830 38.871 38.000 0.068 0.000 1.345 216 I HN -0.315 nan 8.210 nan 0.000 0.461 217 V N 6.992 126.882 119.914 -0.040 0.000 2.483 217 V HA 0.339 4.459 4.120 -0.001 0.000 0.297 217 V C 0.183 176.219 176.094 -0.097 0.000 1.027 217 V CA -0.785 61.485 62.300 -0.051 0.000 0.855 217 V CB 1.542 33.338 31.823 -0.045 0.000 0.995 217 V HN 0.675 nan 8.190 nan 0.000 0.424 218 Q N 2.259 122.009 119.800 -0.083 0.000 2.300 218 Q HA 0.328 4.668 4.340 -0.001 0.000 0.280 218 Q C 0.430 176.348 176.000 -0.136 0.000 1.033 218 Q CA 0.578 56.312 55.803 -0.115 0.000 0.903 218 Q CB 1.657 30.348 28.738 -0.079 0.000 1.195 218 Q HN 1.009 nan 8.270 nan 0.000 0.386 219 G N 1.353 110.028 108.800 -0.208 0.000 2.820 219 G HA2 0.410 4.369 3.960 -0.001 0.000 0.291 219 G HA3 0.410 4.369 3.960 -0.001 0.000 0.291 219 G C -0.398 174.364 174.900 -0.230 0.000 1.323 219 G CA -0.435 44.536 45.100 -0.215 0.000 1.055 219 G HN 0.692 nan 8.290 nan 0.000 0.520 220 D N -2.833 117.457 120.400 -0.184 0.000 2.594 220 D HA 0.132 4.771 4.640 -0.001 0.000 0.256 220 D C 0.437 176.755 176.300 0.031 0.000 1.393 220 D CA -0.612 53.335 54.000 -0.089 0.000 0.797 220 D CB -0.130 40.675 40.800 0.008 0.000 1.110 220 D HN 0.242 nan 8.370 nan 0.000 0.495 221 F N 0.114 120.020 119.950 -0.074 0.000 2.656 221 F HA -0.215 4.311 4.527 -0.001 0.000 0.381 221 F C 0.192 175.956 175.800 -0.060 0.000 0.603 221 F CA 0.528 58.468 58.000 -0.099 0.000 1.335 221 F CB -1.196 37.715 39.000 -0.148 0.000 1.836 221 F HN 0.025 nan 8.300 nan 0.000 0.290 222 E N 1.062 121.329 120.200 0.113 0.000 2.191 222 E HA 0.278 4.627 4.350 -0.001 0.000 0.274 222 E C -1.640 174.990 176.600 0.050 0.000 0.948 222 E CA -1.634 54.816 56.400 0.085 0.000 0.802 222 E CB 1.282 31.033 29.700 0.084 0.000 1.137 222 E HN -0.157 nan 8.360 nan 0.000 0.397 223 P HA -0.274 nan 4.420 nan 0.000 0.220 223 P C 1.212 178.544 177.300 0.053 0.000 1.155 223 P CA 1.568 64.690 63.100 0.036 0.000 0.880 223 P CB 0.417 32.127 31.700 0.016 0.000 0.790 224 E N 0.009 120.229 120.200 0.033 0.000 2.058 224 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 224 E C 2.011 178.651 176.600 0.066 0.000 0.997 224 E CA 2.122 58.542 56.400 0.033 0.000 0.801 224 E CB -0.833 28.863 29.700 -0.007 0.000 0.746 224 E HN 0.264 nan 8.360 nan 0.000 0.450 225 S N -0.566 115.152 115.700 0.030 0.000 2.383 225 S HA -0.129 4.341 4.470 -0.001 0.000 0.229 225 S C 2.241 176.841 174.600 -0.001 0.000 1.030 225 S CA 0.967 59.169 58.200 0.004 0.000 1.002 225 S CB -1.184 61.992 63.200 -0.039 0.000 0.829 225 S HN 0.418 nan 8.310 nan 0.000 0.467 226 G N 0.614 109.416 108.800 0.004 0.000 2.459 226 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 226 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 226 G C 1.205 176.108 174.900 0.005 0.000 1.183 226 G CA 1.029 46.118 45.100 -0.017 0.000 0.776 226 G HN 0.507 nan 8.290 nan 0.000 0.552 227 Y N 1.383 121.651 120.300 -0.053 0.000 2.036 227 Y HA -0.173 4.376 4.550 -0.001 0.000 0.273 227 Y C 3.164 179.037 175.900 -0.045 0.000 1.135 227 Y CA 2.283 60.355 58.100 -0.047 0.000 1.106 227 Y CB -0.387 38.050 38.460 -0.039 0.000 0.976 227 Y HN 0.066 nan 8.280 nan 0.000 0.483 228 R N 0.313 120.958 120.500 0.241 0.000 2.133 228 R HA -0.282 4.057 4.340 -0.001 0.000 0.245 228 R C 2.451 178.761 176.300 0.016 0.000 1.137 228 R CA 1.965 58.140 56.100 0.126 0.000 0.947 228 R CB -1.345 29.001 30.300 0.077 0.000 0.865 228 R HN 0.556 nan 8.270 nan 0.000 0.437 229 A N -0.173 122.635 122.820 -0.021 0.000 1.845 229 A HA -0.217 4.102 4.320 -0.001 0.000 0.215 229 A C 2.128 179.655 177.584 -0.094 0.000 1.195 229 A CA 1.877 53.878 52.037 -0.060 0.000 0.616 229 A CB -0.639 18.310 19.000 -0.085 0.000 0.832 229 A HN 0.317 nan 8.150 nan 0.000 0.443 230 M N -0.184 119.339 119.600 -0.128 0.000 2.143 230 M HA -0.247 4.233 4.480 -0.001 0.000 0.258 230 M C 2.110 178.312 176.300 -0.164 0.000 1.071 230 M CA 2.249 57.450 55.300 -0.165 0.000 1.088 230 M CB -0.749 31.730 32.600 -0.202 0.000 1.360 230 M HN 0.627 nan 8.290 nan 0.000 0.404 231 Q N -0.801 118.901 119.800 -0.164 0.000 1.990 231 Q HA -0.216 4.124 4.340 -0.001 0.000 0.200 231 Q C 2.152 178.113 176.000 -0.065 0.000 0.980 231 Q CA 1.877 57.603 55.803 -0.129 0.000 0.832 231 Q CB -0.201 28.483 28.738 -0.090 0.000 0.897 231 Q HN 0.634 nan 8.270 nan 0.000 0.427 232 Q N -0.080 119.698 119.800 -0.038 0.000 2.197 232 Q HA -0.205 4.135 4.340 -0.001 0.000 0.207 232 Q C 2.049 178.043 176.000 -0.010 0.000 0.984 232 Q CA 1.234 57.032 55.803 -0.009 0.000 0.869 232 Q CB -0.084 28.656 28.738 0.004 0.000 0.906 232 Q HN 0.396 nan 8.270 nan 0.000 0.426 233 I N 0.203 120.739 120.570 -0.058 0.000 2.133 233 I HA -0.291 3.879 4.170 -0.001 0.000 0.238 233 I C 1.943 178.003 176.117 -0.096 0.000 1.074 233 I CA 1.286 62.527 61.300 -0.098 0.000 1.342 233 I CB -0.081 37.794 38.000 -0.208 0.000 1.053 233 I HN 0.143 nan 8.210 nan 0.000 0.404 234 L N -1.327 119.832 121.223 -0.106 0.000 2.395 234 L HA -0.050 4.290 4.340 -0.001 0.000 0.218 234 L C 2.349 179.206 176.870 -0.021 0.000 1.130 234 L CA 0.467 55.260 54.840 -0.078 0.000 0.826 234 L CB -0.704 41.299 42.059 -0.093 0.000 0.941 234 L HN 0.071 nan 8.230 nan 0.000 0.451 235 S N -0.362 115.331 115.700 -0.011 0.000 2.500 235 S HA -0.099 4.371 4.470 -0.001 0.000 0.239 235 S C 1.010 175.637 174.600 0.046 0.000 0.989 235 S CA 0.499 58.707 58.200 0.014 0.000 0.951 235 S CB -0.271 62.937 63.200 0.013 0.000 0.759 235 S HN 0.539 nan 8.310 nan 0.000 0.523 236 Q N 1.065 120.909 119.800 0.074 0.000 2.382 236 Q HA 0.237 4.576 4.340 -0.001 0.000 0.229 236 Q C -1.688 174.396 176.000 0.140 0.000 1.006 236 Q CA -1.557 54.321 55.803 0.124 0.000 0.916 236 Q CB 0.002 28.846 28.738 0.176 0.000 1.235 236 Q HN 0.064 nan 8.270 nan 0.000 0.512 237 P HA -0.221 nan 4.420 nan 0.000 0.214 237 P C -0.155 177.280 177.300 0.225 0.000 1.163 237 P CA 1.550 64.737 63.100 0.144 0.000 0.883 237 P CB 0.003 31.775 31.700 0.120 0.000 0.788 238 H N 0.379 119.544 119.070 0.159 0.000 2.476 238 H HA 0.417 4.972 4.556 -0.001 0.000 0.328 238 H C 0.165 175.772 175.328 0.466 0.000 1.073 238 H CA -0.970 55.224 56.048 0.244 0.000 1.229 238 H CB 0.896 30.759 29.762 0.168 0.000 1.432 238 H HN 0.023 nan 8.280 nan 0.000 0.477 239 R N 4.359 125.030 120.500 0.286 0.000 2.725 239 R HA 0.506 4.845 4.340 -0.001 0.000 0.277 239 R C -3.215 172.900 176.300 -0.307 0.000 0.987 239 R CA -2.161 53.949 56.100 0.016 0.000 0.901 239 R CB 1.744 32.010 30.300 -0.056 0.000 1.207 239 R HN 0.324 nan 8.270 nan 0.000 0.463 240 P HA 0.023 nan 4.420 nan 0.000 0.272 240 P C 0.218 177.319 177.300 -0.331 0.000 1.254 240 P CA -0.210 62.330 63.100 -0.933 0.000 0.795 240 P CB 0.622 31.585 31.700 -1.227 0.000 1.022 241 T N -4.226 110.255 114.554 -0.122 0.000 3.044 241 T HA 0.598 4.947 4.350 -0.001 0.000 0.260 241 T C 0.231 174.910 174.700 -0.036 0.000 1.019 241 T CA 0.098 62.219 62.100 0.035 0.000 0.921 241 T CB -0.296 68.715 68.868 0.238 0.000 1.053 241 T HN 0.642 nan 8.240 nan 0.000 0.533 242 A N 0.186 122.900 122.820 -0.177 0.000 2.594 242 A HA 0.695 5.014 4.320 -0.001 0.000 0.296 242 A C -1.576 175.890 177.584 -0.197 0.000 1.061 242 A CA -0.656 51.213 52.037 -0.280 0.000 0.689 242 A CB 1.749 20.369 19.000 -0.633 0.000 1.280 242 A HN 0.279 nan 8.150 nan 0.000 0.406 243 V N 1.920 121.748 119.914 -0.143 0.000 2.638 243 V HA 0.595 4.714 4.120 -0.001 0.000 0.306 243 V C -1.316 174.787 176.094 0.015 0.000 1.052 243 V CA -0.434 61.806 62.300 -0.100 0.000 0.885 243 V CB 1.801 33.528 31.823 -0.160 0.000 0.999 243 V HN 0.918 nan 8.190 nan 0.000 0.424 244 F N 5.752 125.575 119.950 -0.213 0.000 2.385 244 F HA 0.601 5.127 4.527 -0.001 0.000 0.360 244 F C -0.154 175.493 175.800 -0.255 0.000 1.122 244 F CA -1.350 56.502 58.000 -0.247 0.000 1.090 244 F CB 0.854 39.527 39.000 -0.544 0.000 1.150 244 F HN 0.542 nan 8.300 nan 0.000 0.472 245 C N 6.736 125.687 119.300 -0.581 0.000 2.281 245 C HA 0.523 4.983 4.460 -0.001 0.000 0.323 245 C C 1.750 176.296 174.990 -0.741 0.000 1.270 245 C CA 0.153 58.797 59.018 -0.623 0.000 1.559 245 C CB -0.187 27.409 27.740 -0.240 0.000 2.239 245 C HN 1.098 nan 8.230 nan 0.000 0.488 246 G N 4.035 112.340 108.800 -0.825 0.000 2.657 246 G HA2 0.236 4.195 3.960 -0.001 0.000 0.224 246 G HA3 0.236 4.195 3.960 -0.001 0.000 0.224 246 G C 0.709 175.509 174.900 -0.166 0.000 1.086 246 G CA 1.098 45.859 45.100 -0.565 0.000 0.730 246 G HN 1.403 nan 8.290 nan 0.000 0.602 247 G N -1.845 106.936 108.800 -0.032 0.000 2.703 247 G HA2 0.425 4.384 3.960 -0.001 0.000 0.294 247 G HA3 0.425 4.384 3.960 -0.001 0.000 0.294 247 G C -0.276 174.714 174.900 0.150 0.000 1.451 247 G CA 0.030 45.229 45.100 0.164 0.000 0.869 247 G HN -0.110 nan 8.290 nan 0.000 0.516 248 D N 0.438 120.947 120.400 0.181 0.000 2.123 248 D HA -0.128 4.512 4.640 -0.001 0.000 0.196 248 D C 2.525 179.045 176.300 0.367 0.000 0.992 248 D CA 0.840 54.974 54.000 0.225 0.000 0.833 248 D CB 0.217 41.079 40.800 0.104 0.000 0.954 248 D HN 0.308 nan 8.370 nan 0.000 0.455 249 I N 0.333 121.059 120.570 0.259 0.000 2.202 249 I HA -0.168 4.001 4.170 -0.001 0.000 0.242 249 I C 2.426 178.608 176.117 0.109 0.000 1.091 249 I CA 0.929 62.345 61.300 0.193 0.000 1.368 249 I CB -0.924 37.152 38.000 0.127 0.000 1.058 249 I HN 0.090 nan 8.210 nan 0.000 0.410 250 M N 0.454 120.108 119.600 0.091 0.000 2.202 250 M HA -0.188 4.291 4.480 -0.001 0.000 0.262 250 M C 2.440 178.754 176.300 0.022 0.000 1.063 250 M CA 1.835 57.150 55.300 0.025 0.000 1.097 250 M CB -0.381 32.193 32.600 -0.045 0.000 1.382 250 M HN 0.283 nan 8.290 nan 0.000 0.413 251 A N 1.033 123.901 122.820 0.079 0.000 1.865 251 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 251 A C 2.131 179.771 177.584 0.093 0.000 1.191 251 A CA 2.137 54.235 52.037 0.102 0.000 0.623 251 A CB -0.822 18.301 19.000 0.205 0.000 0.826 251 A HN 0.682 nan 8.150 nan 0.000 0.444 252 M N -0.235 119.422 119.600 0.095 0.000 2.346 252 M HA 0.011 4.491 4.480 -0.001 0.000 0.263 252 M C 1.687 177.918 176.300 -0.115 0.000 1.064 252 M CA 2.108 57.283 55.300 -0.208 0.000 1.083 252 M CB -0.573 31.525 32.600 -0.836 0.000 1.399 252 M HN 0.169 nan 8.290 nan 0.000 0.435 253 G N -0.243 108.538 108.800 -0.031 0.000 2.408 253 G HA2 0.125 4.084 3.960 -0.001 0.000 0.215 253 G HA3 0.125 4.084 3.960 -0.001 0.000 0.215 253 G C 1.560 176.448 174.900 -0.021 0.000 1.156 253 G CA 0.517 45.631 45.100 0.023 0.000 0.793 253 G HN 0.644 nan 8.290 nan 0.000 0.535 254 A N 0.441 123.227 122.820 -0.057 0.000 2.014 254 A HA 0.179 4.498 4.320 -0.001 0.000 0.218 254 A C 2.260 179.776 177.584 -0.112 0.000 1.163 254 A CA 0.910 52.879 52.037 -0.114 0.000 0.652 254 A CB -0.234 18.708 19.000 -0.097 0.000 0.808 254 A HN 0.269 nan 8.150 nan 0.000 0.449 255 L N -0.703 120.484 121.223 -0.061 0.000 2.027 255 L HA -0.150 4.190 4.340 -0.001 0.000 0.206 255 L C 2.735 179.563 176.870 -0.071 0.000 1.074 255 L CA 1.243 56.054 54.840 -0.047 0.000 0.745 255 L CB -1.769 40.283 42.059 -0.011 0.000 0.898 255 L HN 0.579 nan 8.230 nan 0.000 0.433 256 C N -0.422 118.843 119.300 -0.060 0.000 2.359 256 C HA -0.298 4.162 4.460 -0.001 0.000 0.279 256 C C 3.027 177.946 174.990 -0.119 0.000 1.191 256 C CA 1.249 60.258 59.018 -0.015 0.000 1.764 256 C CB -1.115 26.713 27.740 0.146 0.000 2.026 256 C HN 0.633 nan 8.230 nan 0.000 0.442 257 A N 0.167 122.732 122.820 -0.425 0.000 1.903 257 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 257 A C 2.420 179.820 177.584 -0.307 0.000 1.191 257 A CA 3.042 54.661 52.037 -0.697 0.000 0.638 257 A CB -1.312 17.029 19.000 -1.098 0.000 0.823 257 A HN 0.964 nan 8.150 nan 0.000 0.451 258 A N -0.207 122.481 122.820 -0.219 0.000 1.908 258 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 258 A C 1.841 179.374 177.584 -0.086 0.000 1.181 258 A CA 2.281 54.238 52.037 -0.133 0.000 0.627 258 A CB -0.845 18.093 19.000 -0.103 0.000 0.818 258 A HN 0.686 nan 8.150 nan 0.000 0.445 259 D N -0.656 119.702 120.400 -0.070 0.000 2.117 259 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 259 D C 1.843 178.128 176.300 -0.025 0.000 0.987 259 D CA 1.522 55.503 54.000 -0.033 0.000 0.829 259 D CB -0.154 40.637 40.800 -0.016 0.000 0.961 259 D HN 0.625 nan 8.370 nan 0.000 0.460 260 E N -0.349 119.831 120.200 -0.033 0.000 2.150 260 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 260 E C 1.888 178.480 176.600 -0.013 0.000 0.985 260 E CA 0.742 57.142 56.400 -0.000 0.000 0.814 260 E CB -0.124 29.614 29.700 0.063 0.000 0.752 260 E HN 0.537 nan 8.360 nan 0.000 0.466 261 M N -0.540 119.032 119.600 -0.047 0.000 2.659 261 M HA 0.126 4.606 4.480 -0.001 0.000 0.243 261 M C 1.305 177.592 176.300 -0.022 0.000 1.111 261 M CA 0.979 56.258 55.300 -0.035 0.000 1.070 261 M CB 0.066 32.634 32.600 -0.054 0.000 1.525 261 M HN 0.266 nan 8.290 nan 0.000 0.517 262 G N 1.335 110.123 108.800 -0.019 0.000 2.143 262 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.249 262 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.249 262 G C -0.191 174.701 174.900 -0.014 0.000 0.981 262 G CA -0.316 44.777 45.100 -0.011 0.000 0.665 262 G HN 0.332 nan 8.290 nan 0.000 0.528 263 L N 0.434 121.641 121.223 -0.025 0.000 2.395 263 L HA 0.677 5.017 4.340 -0.001 0.000 0.269 263 L C 0.805 177.664 176.870 -0.019 0.000 1.133 263 L CA -0.887 53.937 54.840 -0.025 0.000 0.812 263 L CB 1.073 43.106 42.059 -0.042 0.000 1.125 263 L HN 0.086 nan 8.230 nan 0.000 0.452 264 R N 1.598 122.092 120.500 -0.010 0.000 2.312 264 R HA 0.580 4.920 4.340 -0.001 0.000 0.311 264 R C -1.321 174.980 176.300 0.001 0.000 1.004 264 R CA -0.629 55.470 56.100 -0.001 0.000 0.902 264 R CB 1.429 31.733 30.300 0.007 0.000 1.073 264 R HN 0.329 nan 8.270 nan 0.000 0.457 265 V N 6.507 126.426 119.914 0.007 0.000 2.448 265 V HA 0.342 4.462 4.120 -0.001 0.000 0.295 265 V C -1.611 174.499 176.094 0.028 0.000 1.025 265 V CA -1.287 61.022 62.300 0.014 0.000 0.859 265 V CB 2.076 33.906 31.823 0.011 0.000 0.988 265 V HN 0.672 nan 8.190 nan 0.000 0.431 266 P HA 0.122 nan 4.420 nan 0.000 0.267 266 P C 0.768 178.093 177.300 0.041 0.000 1.289 266 P CA -0.002 63.121 63.100 0.038 0.000 0.866 266 P CB 0.670 32.405 31.700 0.058 0.000 1.309 267 Q N 0.394 120.214 119.800 0.033 0.000 2.152 267 Q HA -0.165 4.175 4.340 -0.001 0.000 0.206 267 Q C 1.430 177.447 176.000 0.029 0.000 0.985 267 Q CA 1.895 57.717 55.803 0.031 0.000 0.863 267 Q CB -0.562 28.190 28.738 0.023 0.000 0.904 267 Q HN 0.312 nan 8.270 nan 0.000 0.422 268 D N -1.264 119.146 120.400 0.017 0.000 2.380 268 D HA 0.091 4.731 4.640 -0.001 0.000 0.212 268 D C -0.249 176.054 176.300 0.004 0.000 1.021 268 D CA 0.478 54.484 54.000 0.011 0.000 0.884 268 D CB 1.070 41.869 40.800 -0.001 0.000 1.001 268 D HN 0.074 nan 8.370 nan 0.000 0.506 269 V N -0.336 119.576 119.914 -0.003 0.000 2.817 269 V HA 0.446 4.566 4.120 -0.001 0.000 0.303 269 V C -0.388 175.695 176.094 -0.019 0.000 1.151 269 V CA -1.058 61.225 62.300 -0.028 0.000 0.929 269 V CB 1.889 33.669 31.823 -0.072 0.000 1.030 269 V HN -0.201 nan 8.190 nan 0.000 0.427 270 S N 4.229 119.906 115.700 -0.037 0.000 2.617 270 S HA 0.880 5.350 4.470 -0.001 0.000 0.283 270 S C -0.669 173.895 174.600 -0.060 0.000 1.189 270 S CA -0.568 57.613 58.200 -0.032 0.000 1.036 270 S CB 1.773 64.948 63.200 -0.041 0.000 1.014 270 S HN 0.896 nan 8.310 nan 0.000 0.522 271 L N 2.614 123.832 121.223 -0.008 0.000 2.438 271 L HA 0.640 4.980 4.340 -0.001 0.000 0.270 271 L C -1.168 175.735 176.870 0.057 0.000 0.972 271 L CA -0.572 54.272 54.840 0.006 0.000 0.831 271 L CB 1.384 43.447 42.059 0.007 0.000 1.273 271 L HN 0.794 nan 8.230 nan 0.000 0.405 272 I N 3.775 124.411 120.570 0.109 0.000 2.412 272 I HA 0.739 4.908 4.170 -0.001 0.000 0.296 272 I C 0.488 176.737 176.117 0.219 0.000 0.987 272 I CA -0.203 61.187 61.300 0.149 0.000 1.180 272 I CB 1.682 39.784 38.000 0.171 0.000 1.340 272 I HN 0.763 nan 8.210 nan 0.000 0.455 273 G N 5.002 113.890 108.800 0.148 0.000 2.695 273 G HA2 0.370 4.329 3.960 -0.001 0.000 0.213 273 G HA3 0.370 4.329 3.960 -0.001 0.000 0.213 273 G C -1.897 173.184 174.900 0.301 0.000 1.406 273 G CA -0.105 45.098 45.100 0.172 0.000 1.049 273 G HN 0.537 nan 8.290 nan 0.000 0.573 274 Y N -0.545 119.823 120.300 0.113 0.000 2.215 274 Y HA 0.379 4.928 4.550 -0.001 0.000 0.314 274 Y C -0.624 175.326 175.900 0.084 0.000 1.246 274 Y CA -0.897 57.287 58.100 0.139 0.000 1.321 274 Y CB 1.082 39.675 38.460 0.221 0.000 1.293 274 Y HN 0.621 nan 8.280 nan 0.000 0.387 275 D N 1.733 122.363 120.400 0.384 0.000 4.144 275 D HA -0.127 4.513 4.640 -0.001 0.000 0.171 275 D C -0.397 175.933 176.300 0.050 0.000 0.408 275 D CA 0.930 55.095 54.000 0.274 0.000 0.649 275 D CB -0.738 40.209 40.800 0.246 0.000 1.612 275 D HN 0.435 nan 8.370 nan 0.000 0.293 276 N N 0.781 119.486 118.700 0.009 0.000 2.671 276 N HA -0.162 4.577 4.740 -0.001 0.000 0.261 276 N C -1.001 174.495 175.510 -0.024 0.000 1.053 276 N CA 0.610 53.648 53.050 -0.020 0.000 0.732 276 N CB -0.917 37.633 38.487 0.104 0.000 0.887 276 N HN 0.201 nan 8.380 nan 0.000 0.546 277 V N 2.397 122.285 119.914 -0.045 0.000 2.775 277 V HA 0.141 4.261 4.120 -0.001 0.000 0.299 277 V C 2.082 178.163 176.094 -0.022 0.000 1.062 277 V CA -0.200 62.092 62.300 -0.014 0.000 1.063 277 V CB 1.210 33.054 31.823 0.036 0.000 0.994 277 V HN 0.524 nan 8.190 nan 0.000 0.483 278 R N 2.623 123.133 120.500 0.017 0.000 2.228 278 R HA -0.194 4.145 4.340 -0.001 0.000 0.259 278 R C 1.052 177.399 176.300 0.079 0.000 1.183 278 R CA 1.945 58.069 56.100 0.041 0.000 1.002 278 R CB -0.033 30.299 30.300 0.053 0.000 0.879 278 R HN 0.743 nan 8.270 nan 0.000 0.467 279 N N -1.042 117.723 118.700 0.108 0.000 2.205 279 N HA 0.068 4.807 4.740 -0.001 0.000 0.201 279 N C 1.273 176.816 175.510 0.056 0.000 1.128 279 N CA 0.547 53.736 53.050 0.231 0.000 0.867 279 N CB 0.488 39.199 38.487 0.372 0.000 0.996 279 N HN 0.097 nan 8.380 nan 0.000 0.503 280 A N 2.245 124.831 122.820 -0.392 0.000 1.971 280 A HA -0.233 4.087 4.320 -0.001 0.000 0.222 280 A C 2.213 179.462 177.584 -0.558 0.000 1.182 280 A CA 1.403 52.797 52.037 -1.070 0.000 0.649 280 A CB -0.614 17.966 19.000 -0.700 0.000 0.818 280 A HN 0.179 nan 8.150 nan 0.000 0.458 281 R N -1.707 118.581 120.500 -0.354 0.000 2.237 281 R HA -0.130 4.209 4.340 -0.001 0.000 0.219 281 R C 0.600 176.674 176.300 -0.376 0.000 1.080 281 R CA 1.354 57.217 56.100 -0.395 0.000 0.995 281 R CB -0.246 29.711 30.300 -0.570 0.000 0.875 281 R HN 0.620 nan 8.270 nan 0.000 0.462 282 Y N -0.927 119.417 120.300 0.073 0.000 2.485 282 Y HA 0.188 4.737 4.550 -0.001 0.000 0.260 282 Y C 0.224 176.292 175.900 0.281 0.000 1.173 282 Y CA -0.719 57.469 58.100 0.147 0.000 1.252 282 Y CB 0.089 38.626 38.460 0.128 0.000 1.123 282 Y HN -0.190 nan 8.280 nan 0.000 0.524 283 F N 0.362 120.381 119.950 0.115 0.000 2.480 283 F HA 0.228 4.755 4.527 -0.001 0.000 0.319 283 F C 0.960 176.801 175.800 0.068 0.000 1.230 283 F CA -0.443 57.605 58.000 0.080 0.000 1.285 283 F CB 0.215 39.243 39.000 0.047 0.000 1.208 283 F HN -0.342 nan 8.300 nan 0.000 0.579 284 T N 3.330 118.023 114.554 0.232 0.000 2.892 284 T HA 0.414 4.763 4.350 -0.001 0.000 0.311 284 T C -2.375 172.388 174.700 0.106 0.000 1.033 284 T CA -1.080 61.103 62.100 0.139 0.000 0.991 284 T CB 1.391 70.314 68.868 0.092 0.000 0.981 284 T HN 0.166 nan 8.240 nan 0.000 0.457 285 P HA 0.512 nan 4.420 nan 0.000 0.276 285 P C -0.667 176.699 177.300 0.111 0.000 1.261 285 P CA -0.769 62.386 63.100 0.092 0.000 0.800 285 P CB 0.411 32.150 31.700 0.064 0.000 1.066 286 A N 1.181 124.040 122.820 0.066 0.000 2.548 286 A HA 0.130 4.449 4.320 -0.001 0.000 0.247 286 A C 0.002 177.582 177.584 -0.008 0.000 1.067 286 A CA -0.058 51.987 52.037 0.013 0.000 0.757 286 A CB -0.982 17.991 19.000 -0.045 0.000 0.996 286 A HN 0.574 nan 8.150 nan 0.000 0.504 287 L N 3.560 124.751 121.223 -0.054 0.000 2.361 287 L HA 0.272 4.611 4.340 -0.001 0.000 0.278 287 L C 0.545 177.353 176.870 -0.104 0.000 1.113 287 L CA 0.725 55.522 54.840 -0.071 0.000 0.849 287 L CB 0.714 42.665 42.059 -0.180 0.000 1.155 287 L HN 0.690 nan 8.230 nan 0.000 0.452 288 T N 4.059 118.577 114.554 -0.061 0.000 2.761 288 T HA 0.412 4.762 4.350 -0.001 0.000 0.296 288 T C 0.108 174.744 174.700 -0.106 0.000 0.934 288 T CA -0.082 61.958 62.100 -0.100 0.000 1.091 288 T CB 0.624 69.442 68.868 -0.084 0.000 0.896 288 T HN 0.786 nan 8.240 nan 0.000 0.515 289 T N 2.326 116.795 114.554 -0.142 0.000 2.754 289 T HA 0.592 4.942 4.350 -0.001 0.000 0.296 289 T C -1.316 173.270 174.700 -0.190 0.000 1.205 289 T CA -0.797 61.231 62.100 -0.121 0.000 1.009 289 T CB 0.845 69.664 68.868 -0.082 0.000 1.368 289 T HN 0.248 nan 8.240 nan 0.000 0.509 290 I N 2.866 123.269 120.570 -0.279 0.000 2.353 290 I HA 0.332 4.501 4.170 -0.001 0.000 0.293 290 I C 0.280 176.235 176.117 -0.269 0.000 0.992 290 I CA -0.499 60.557 61.300 -0.407 0.000 1.268 290 I CB 0.768 38.224 38.000 -0.907 0.000 1.387 290 I HN 0.761 nan 8.210 nan 0.000 0.478 291 H N 5.297 124.247 119.070 -0.200 0.000 2.527 291 H HA 0.395 4.951 4.556 -0.001 0.000 0.321 291 H C -0.443 174.886 175.328 0.001 0.000 1.087 291 H CA -0.404 55.596 56.048 -0.081 0.000 1.337 291 H CB 1.034 30.754 29.762 -0.070 0.000 1.440 291 H HN 0.566 nan 8.280 nan 0.000 0.490 292 Q N 6.262 125.736 119.800 -0.542 0.000 2.325 292 Q HA 0.342 4.682 4.340 -0.001 0.000 0.262 292 Q C -2.651 172.989 176.000 -0.601 0.000 0.968 292 Q CA -2.513 53.122 55.803 -0.279 0.000 0.877 292 Q CB 1.545 30.297 28.738 0.022 0.000 1.253 292 Q HN 0.482 nan 8.270 nan 0.000 0.448 293 P HA 0.038 nan 4.420 nan 0.000 0.266 293 P C -0.679 176.577 177.300 -0.074 0.000 1.419 293 P CA 0.203 63.315 63.100 0.020 0.000 1.112 293 P CB 0.611 32.386 31.700 0.125 0.000 1.438 294 K N 2.012 122.327 120.400 -0.142 0.000 2.007 294 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 294 K C 1.260 177.797 176.600 -0.106 0.000 1.047 294 K CA 2.093 58.276 56.287 -0.172 0.000 0.937 294 K CB -0.224 32.127 32.500 -0.247 0.000 0.718 294 K HN 0.370 nan 8.250 nan 0.000 0.438 295 D N 0.328 120.693 120.400 -0.060 0.000 2.104 295 D HA -0.184 4.456 4.640 -0.001 0.000 0.194 295 D C 1.722 178.005 176.300 -0.027 0.000 0.994 295 D CA 1.808 55.783 54.000 -0.042 0.000 0.830 295 D CB -0.472 40.319 40.800 -0.016 0.000 0.959 295 D HN 0.068 nan 8.370 nan 0.000 0.452 296 S N 0.581 116.279 115.700 -0.004 0.000 2.368 296 S HA -0.136 4.333 4.470 -0.001 0.000 0.225 296 S C 2.031 176.627 174.600 -0.008 0.000 1.030 296 S CA 0.423 58.627 58.200 0.007 0.000 0.999 296 S CB -0.765 62.453 63.200 0.030 0.000 0.844 296 S HN 0.248 nan 8.310 nan 0.000 0.459 297 L N 1.601 122.809 121.223 -0.024 0.000 2.081 297 L HA -0.118 4.222 4.340 -0.001 0.000 0.212 297 L C 2.421 179.265 176.870 -0.044 0.000 1.080 297 L CA 1.496 56.312 54.840 -0.039 0.000 0.754 297 L CB -0.895 41.124 42.059 -0.067 0.000 0.893 297 L HN 0.486 nan 8.230 nan 0.000 0.433 298 G N -0.619 108.150 108.800 -0.051 0.000 2.499 298 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.213 298 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.213 298 G C 1.292 176.185 174.900 -0.013 0.000 1.230 298 G CA 0.581 45.651 45.100 -0.051 0.000 0.813 298 G HN 0.580 nan 8.290 nan 0.000 0.542 299 E N 0.051 120.245 120.200 -0.010 0.000 2.118 299 E HA -0.164 4.186 4.350 -0.001 0.000 0.195 299 E C 2.204 178.848 176.600 0.073 0.000 0.992 299 E CA 1.740 58.163 56.400 0.038 0.000 0.804 299 E CB -0.728 28.985 29.700 0.022 0.000 0.741 299 E HN 0.295 nan 8.360 nan 0.000 0.458 300 T N 0.707 115.280 114.554 0.031 0.000 2.759 300 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 300 T C 1.890 176.598 174.700 0.014 0.000 1.042 300 T CA 1.569 63.682 62.100 0.021 0.000 1.140 300 T CB -0.310 68.561 68.868 0.004 0.000 0.864 300 T HN 0.453 nan 8.240 nan 0.000 0.455 301 A N 0.879 123.707 122.820 0.012 0.000 1.873 301 A HA -0.017 4.303 4.320 -0.001 0.000 0.215 301 A C 1.986 179.585 177.584 0.025 0.000 1.186 301 A CA 1.238 53.269 52.037 -0.010 0.000 0.616 301 A CB -0.980 18.001 19.000 -0.030 0.000 0.823 301 A HN 0.454 nan 8.150 nan 0.000 0.442 302 F N 1.822 121.713 119.950 -0.098 0.000 2.095 302 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 302 F C 2.088 177.819 175.800 -0.115 0.000 1.104 302 F CA 1.967 59.898 58.000 -0.115 0.000 1.232 302 F CB -0.346 38.597 39.000 -0.096 0.000 0.987 302 F HN 0.242 nan 8.300 nan 0.000 0.475 303 N N 0.294 119.013 118.700 0.031 0.000 2.043 303 N HA -0.228 4.512 4.740 -0.001 0.000 0.193 303 N C 1.997 177.420 175.510 -0.145 0.000 1.037 303 N CA 2.066 55.069 53.050 -0.077 0.000 0.851 303 N CB -0.698 37.796 38.487 0.012 0.000 1.027 303 N HN 0.351 nan 8.380 nan 0.000 0.422 304 M N 0.106 119.643 119.600 -0.105 0.000 2.080 304 M HA -0.162 4.317 4.480 -0.001 0.000 0.260 304 M C 2.011 178.212 176.300 -0.165 0.000 1.068 304 M CA 1.101 56.334 55.300 -0.112 0.000 1.109 304 M CB -0.339 32.207 32.600 -0.089 0.000 1.342 304 M HN 0.075 nan 8.290 nan 0.000 0.405 305 L N 0.486 121.580 121.223 -0.215 0.000 1.956 305 L HA -0.236 4.103 4.340 -0.001 0.000 0.216 305 L C 2.228 178.900 176.870 -0.330 0.000 1.073 305 L CA 1.869 56.547 54.840 -0.269 0.000 0.762 305 L CB -1.023 40.852 42.059 -0.307 0.000 0.889 305 L HN 0.172 nan 8.230 nan 0.000 0.433 306 L N -0.124 120.796 121.223 -0.505 0.000 2.034 306 L HA -0.332 4.008 4.340 -0.001 0.000 0.217 306 L C 2.320 179.040 176.870 -0.250 0.000 1.077 306 L CA 2.309 56.873 54.840 -0.461 0.000 0.769 306 L CB -1.091 40.656 42.059 -0.520 0.000 0.890 306 L HN 0.558 nan 8.230 nan 0.000 0.435 307 D N -1.084 119.198 120.400 -0.197 0.000 2.108 307 D HA -0.252 4.388 4.640 -0.001 0.000 0.190 307 D C 2.387 178.625 176.300 -0.103 0.000 0.995 307 D CA 1.670 55.596 54.000 -0.122 0.000 0.834 307 D CB -0.099 40.642 40.800 -0.099 0.000 0.967 307 D HN 0.158 nan 8.370 nan 0.000 0.446 308 R N -0.671 119.764 120.500 -0.108 0.000 2.117 308 R HA -0.157 4.182 4.340 -0.001 0.000 0.243 308 R C 2.377 178.630 176.300 -0.078 0.000 1.143 308 R CA 1.267 57.318 56.100 -0.081 0.000 0.968 308 R CB -0.345 29.905 30.300 -0.084 0.000 0.863 308 R HN 0.328 nan 8.270 nan 0.000 0.444 309 I N -0.787 119.716 120.570 -0.113 0.000 2.087 309 I HA -0.281 3.889 4.170 -0.001 0.000 0.231 309 I C 2.455 178.525 176.117 -0.077 0.000 1.058 309 I CA 1.359 62.601 61.300 -0.097 0.000 1.328 309 I CB -0.629 37.289 38.000 -0.137 0.000 1.079 309 I HN 0.046 nan 8.210 nan 0.000 0.397 310 V N 1.100 120.961 119.914 -0.088 0.000 2.233 310 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 310 V C 1.692 177.756 176.094 -0.050 0.000 1.050 310 V CA 2.188 64.449 62.300 -0.066 0.000 1.010 310 V CB -0.857 30.932 31.823 -0.058 0.000 0.637 310 V HN 0.502 nan 8.190 nan 0.000 0.444 311 N N 0.388 119.057 118.700 -0.051 0.000 2.485 311 N HA 0.016 4.755 4.740 -0.001 0.000 0.199 311 N C 0.769 176.261 175.510 -0.029 0.000 1.236 311 N CA 0.520 53.549 53.050 -0.036 0.000 0.852 311 N CB -0.563 37.903 38.487 -0.035 0.000 1.018 311 N HN 0.656 nan 8.380 nan 0.000 0.457 312 K N 0.543 120.924 120.400 -0.032 0.000 2.938 312 K HA -0.274 4.045 4.320 -0.001 0.000 0.250 312 K C 0.297 176.889 176.600 -0.014 0.000 0.939 312 K CA 0.401 56.676 56.287 -0.020 0.000 0.694 312 K CB -0.927 31.567 32.500 -0.009 0.000 1.267 312 K HN 0.464 nan 8.250 nan 0.000 0.483 313 R N 0.876 121.362 120.500 -0.022 0.000 2.698 313 R HA -0.072 4.268 4.340 -0.001 0.000 0.266 313 R C 0.650 176.947 176.300 -0.005 0.000 1.026 313 R CA 0.440 56.531 56.100 -0.015 0.000 1.102 313 R CB 0.555 30.841 30.300 -0.023 0.000 0.978 313 R HN 0.076 nan 8.270 nan 0.000 0.436 314 E N 1.821 122.024 120.200 0.004 0.000 2.434 314 E HA 0.026 4.375 4.350 -0.001 0.000 0.207 314 E C -0.528 176.086 176.600 0.022 0.000 0.929 314 E CA 0.420 56.831 56.400 0.017 0.000 1.001 314 E CB 0.561 30.273 29.700 0.021 0.000 1.016 314 E HN 0.623 nan 8.360 nan 0.000 0.502 315 E N 2.623 122.830 120.200 0.012 0.000 2.227 315 E HA 0.205 4.554 4.350 -0.001 0.000 0.282 315 E C -2.382 174.220 176.600 0.004 0.000 1.015 315 E CA -2.411 53.997 56.400 0.014 0.000 0.823 315 E CB 0.411 30.118 29.700 0.011 0.000 1.081 315 E HN -0.086 nan 8.360 nan 0.000 0.396 316 P HA -0.059 nan 4.420 nan 0.000 0.265 316 P C -0.790 176.503 177.300 -0.012 0.000 1.193 316 P CA -0.055 63.041 63.100 -0.006 0.000 0.765 316 P CB 0.796 32.499 31.700 0.004 0.000 0.823 317 Q N 1.662 121.447 119.800 -0.026 0.000 2.445 317 Q HA 0.640 4.980 4.340 -0.001 0.000 0.281 317 Q C -1.067 174.918 176.000 -0.025 0.000 1.101 317 Q CA -0.764 55.025 55.803 -0.023 0.000 0.833 317 Q CB 1.801 30.521 28.738 -0.030 0.000 1.416 317 Q HN 0.523 nan 8.270 nan 0.000 0.451 318 S N 1.456 117.146 115.700 -0.017 0.000 2.689 318 S HA 0.530 5.000 4.470 -0.001 0.000 0.274 318 S C -1.382 173.211 174.600 -0.011 0.000 1.176 318 S CA -0.669 57.523 58.200 -0.014 0.000 1.014 318 S CB 0.386 63.589 63.200 0.004 0.000 1.071 318 S HN 0.570 nan 8.310 nan 0.000 0.478 319 I N 3.201 123.760 120.570 -0.018 0.000 2.460 319 I HA 0.482 4.652 4.170 -0.001 0.000 0.298 319 I C 0.284 176.390 176.117 -0.019 0.000 0.989 319 I CA -0.587 60.706 61.300 -0.012 0.000 1.173 319 I CB 1.815 39.808 38.000 -0.012 0.000 1.338 319 I HN 0.660 nan 8.210 nan 0.000 0.456 320 E N 3.952 124.142 120.200 -0.016 0.000 2.222 320 E HA 0.582 4.932 4.350 -0.001 0.000 0.272 320 E C -1.255 175.282 176.600 -0.105 0.000 0.982 320 E CA -0.603 55.754 56.400 -0.072 0.000 0.842 320 E CB 3.004 32.677 29.700 -0.044 0.000 1.144 320 E HN 0.261 nan 8.360 nan 0.000 0.397 321 V N 2.449 122.221 119.914 -0.235 0.000 3.102 321 V HA 0.349 4.468 4.120 -0.001 0.000 0.312 321 V C -1.446 174.406 176.094 -0.403 0.000 1.135 321 V CA -0.570 61.636 62.300 -0.157 0.000 1.022 321 V CB 2.200 33.988 31.823 -0.058 0.000 1.056 321 V HN 0.679 nan 8.190 nan 0.000 0.436 322 H N 4.014 123.129 119.070 0.075 0.000 2.529 322 H HA 0.480 5.036 4.556 -0.001 0.000 0.348 322 H C -2.538 172.857 175.328 0.111 0.000 1.079 322 H CA -1.535 54.566 56.048 0.089 0.000 1.198 322 H CB 2.155 31.960 29.762 0.071 0.000 1.521 322 H HN 0.543 nan 8.280 nan 0.000 0.514 323 P HA 0.189 nan 4.420 nan 0.000 0.274 323 P C -0.343 177.046 177.300 0.148 0.000 1.237 323 P CA -0.378 62.832 63.100 0.184 0.000 0.793 323 P CB 1.505 33.316 31.700 0.185 0.000 0.977 324 R N 0.919 121.476 120.500 0.095 0.000 2.594 324 R HA 0.413 4.753 4.340 -0.001 0.000 0.265 324 R C -1.262 175.015 176.300 -0.039 0.000 1.070 324 R CA -0.996 55.123 56.100 0.033 0.000 0.909 324 R CB 0.705 31.027 30.300 0.036 0.000 1.243 324 R HN 0.263 nan 8.270 nan 0.000 0.455 325 L N 4.195 125.365 121.223 -0.088 0.000 2.456 325 L HA 0.355 4.695 4.340 -0.001 0.000 0.272 325 L C -0.768 176.007 176.870 -0.159 0.000 1.189 325 L CA 0.124 54.863 54.840 -0.167 0.000 0.846 325 L CB 0.589 42.519 42.059 -0.215 0.000 1.111 325 L HN 0.698 nan 8.230 nan 0.000 0.475 326 I N 5.001 125.456 120.570 -0.191 0.000 2.439 326 I HA 0.294 4.463 4.170 -0.001 0.000 0.283 326 I C 0.058 176.058 176.117 -0.194 0.000 1.023 326 I CA -0.450 60.754 61.300 -0.159 0.000 1.100 326 I CB 1.562 39.488 38.000 -0.124 0.000 1.238 326 I HN 0.601 nan 8.210 nan 0.000 0.445 327 E N 5.414 125.514 120.200 -0.166 0.000 2.194 327 E HA 0.380 4.730 4.350 -0.001 0.000 0.284 327 E C -0.123 176.428 176.600 -0.082 0.000 1.035 327 E CA -0.154 56.160 56.400 -0.143 0.000 0.836 327 E CB 1.889 31.554 29.700 -0.058 0.000 1.070 327 E HN 0.427 nan 8.360 nan 0.000 0.401 328 R N 1.232 121.690 120.500 -0.070 0.000 3.322 328 R HA 0.381 4.721 4.340 -0.001 0.000 0.189 328 R C 0.567 176.865 176.300 -0.003 0.000 1.510 328 R CA -0.432 55.639 56.100 -0.049 0.000 0.827 328 R CB 0.697 30.949 30.300 -0.079 0.000 1.856 328 R HN 0.285 nan 8.270 nan 0.000 0.497 329 R N 0.031 120.533 120.500 0.004 0.000 2.468 329 R HA 0.170 4.510 4.340 -0.001 0.000 0.280 329 R C 0.608 176.936 176.300 0.047 0.000 0.963 329 R CA 0.428 56.546 56.100 0.030 0.000 1.083 329 R CB 0.867 31.183 30.300 0.027 0.000 1.200 329 R HN 0.489 nan 8.270 nan 0.000 0.541 330 S N -0.669 115.060 115.700 0.048 0.000 2.575 330 S HA 0.145 4.614 4.470 -0.001 0.000 0.215 330 S C 0.753 175.397 174.600 0.073 0.000 0.966 330 S CA -0.327 57.908 58.200 0.057 0.000 0.911 330 S CB 0.213 63.447 63.200 0.055 0.000 0.780 330 S HN -0.064 nan 8.310 nan 0.000 0.514 331 V N 1.127 121.106 119.914 0.108 0.000 2.815 331 V HA 0.888 5.008 4.120 -0.001 0.000 0.314 331 V C -0.012 176.171 176.094 0.148 0.000 1.064 331 V CA -0.446 61.944 62.300 0.151 0.000 0.952 331 V CB 1.549 33.534 31.823 0.270 0.000 1.020 331 V HN 0.530 nan 8.190 nan 0.000 0.439 332 A N 1.647 124.572 122.820 0.176 0.000 2.515 332 A HA 0.695 5.015 4.320 -0.001 0.000 0.296 332 A C -1.048 176.631 177.584 0.158 0.000 1.094 332 A CA -0.734 51.388 52.037 0.142 0.000 0.718 332 A CB 1.165 20.232 19.000 0.112 0.000 1.307 332 A HN 0.734 nan 8.150 nan 0.000 0.408 333 D N 1.097 121.518 120.400 0.035 0.000 2.525 333 D HA 0.337 4.977 4.640 -0.001 0.000 0.235 333 D C 0.837 177.005 176.300 -0.219 0.000 1.137 333 D CA 1.336 55.297 54.000 -0.066 0.000 0.868 333 D CB 0.935 41.703 40.800 -0.053 0.000 1.180 333 D HN 0.728 nan 8.370 nan 0.000 0.465 334 G N 1.858 110.352 108.800 -0.510 0.000 2.557 334 G HA2 0.295 4.255 3.960 -0.001 0.000 0.292 334 G HA3 0.295 4.255 3.960 -0.001 0.000 0.292 334 G C -1.649 173.105 174.900 -0.244 0.000 1.237 334 G CA -0.958 43.696 45.100 -0.744 0.000 0.978 334 G HN 0.232 nan 8.290 nan 0.000 0.498 335 P HA -0.025 nan 4.420 nan 0.000 0.222 335 P C 0.818 177.917 177.300 -0.334 0.000 1.147 335 P CA 0.944 63.906 63.100 -0.231 0.000 0.790 335 P CB 0.067 31.580 31.700 -0.313 0.000 0.780 336 F N -1.465 118.429 119.950 -0.092 0.000 2.693 336 F HA 0.262 4.788 4.527 -0.001 0.000 0.303 336 F C 2.248 178.093 175.800 0.075 0.000 1.097 336 F CA -0.222 57.764 58.000 -0.024 0.000 1.330 336 F CB -0.437 38.518 39.000 -0.075 0.000 1.067 336 F HN -0.220 nan 8.300 nan 0.000 0.565 337 R N 1.088 121.672 120.500 0.141 0.000 2.103 337 R HA -0.184 4.156 4.340 -0.001 0.000 0.234 337 R C 1.443 177.805 176.300 0.103 0.000 1.132 337 R CA 2.318 58.465 56.100 0.078 0.000 0.925 337 R CB -0.451 29.845 30.300 -0.007 0.000 0.842 337 R HN 0.209 nan 8.270 nan 0.000 0.430 338 D N -0.348 120.106 120.400 0.089 0.000 2.311 338 D HA -0.181 4.458 4.640 -0.001 0.000 0.212 338 D C 0.593 176.842 176.300 -0.085 0.000 0.972 338 D CA 1.085 55.064 54.000 -0.035 0.000 0.887 338 D CB -0.156 40.550 40.800 -0.155 0.000 0.915 338 D HN 0.377 nan 8.370 nan 0.000 0.497 339 Y N 0.803 121.118 120.300 0.026 0.000 2.775 339 Y HA 0.279 4.828 4.550 -0.001 0.000 0.349 339 Y C 0.987 176.923 175.900 0.060 0.000 1.094 339 Y CA -0.092 58.041 58.100 0.055 0.000 1.467 339 Y CB -0.283 38.243 38.460 0.110 0.000 1.272 339 Y HN -0.265 nan 8.280 nan 0.000 0.515 340 R N 0.000 120.577 120.500 0.128 0.000 2.786 340 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 340 R CA 0.000 56.147 56.100 0.078 0.000 0.921 340 R CB 0.000 30.337 30.300 0.061 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535