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 3cuk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DIKVYADRFT PLTTTDVAAG DATA SEQUENCE LWQPYLXXXX XPQEADWSQQ TFDYLLSHVH SPNAENLGLF LISGYNLFHE DATA SEQUENCE AIPDPSWKDT VLGFRKLTPR ELDMFPDYGY GWFHTSLILE GKNYLQWLTE DATA SEQUENCE RLTERGVKFF QRKVESFEEV AREGADVIVN CTGVWAGALQ RDPLLQPGRG DATA SEQUENCE QIMKVDAPWM KHFILTHDPE RGIYNSPYII PGTQTVTLGG IFQLGNWSEL DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KNARIIGERT GFRPVRPQIR LEREQLXXXX DATA SEQUENCE XNTEVIHNYG HGGYGLTIHW GCALEAAKLF GRILEEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 R N 3.999 124.531 120.500 0.053 0.000 2.412 2 R HA 0.782 5.145 4.340 0.037 0.000 0.304 2 R C -1.209 175.104 176.300 0.022 0.000 1.066 2 R CA -0.926 55.194 56.100 0.035 0.000 0.923 2 R CB 1.693 32.002 30.300 0.014 0.000 1.156 2 R HN 0.460 nan 8.270 nan 0.000 0.513 3 V N 3.335 123.258 119.914 0.016 0.000 2.435 3 V HA 0.344 4.487 4.120 0.037 0.000 0.290 3 V C 0.041 176.078 176.094 -0.096 0.000 1.030 3 V CA -0.855 61.432 62.300 -0.023 0.000 0.881 3 V CB 2.148 33.935 31.823 -0.060 0.000 0.983 3 V HN 0.423 nan 8.190 nan 0.000 0.445 4 V N 5.527 125.348 119.914 -0.154 0.000 2.304 4 V HA 0.284 4.427 4.120 0.037 0.000 0.278 4 V C -0.026 175.944 176.094 -0.207 0.000 1.018 4 V CA -0.553 61.582 62.300 -0.276 0.000 0.814 4 V CB 1.647 33.185 31.823 -0.476 0.000 1.021 4 V HN 0.640 nan 8.190 nan 0.000 0.440 5 V N 6.982 126.796 119.914 -0.168 0.000 2.439 5 V HA 0.289 4.432 4.120 0.037 0.000 0.271 5 V C 0.252 176.290 176.094 -0.093 0.000 1.040 5 V CA 0.015 62.245 62.300 -0.116 0.000 1.002 5 V CB 0.935 32.695 31.823 -0.105 0.000 1.000 5 V HN 0.637 nan 8.190 nan 0.000 0.477 6 I N 5.160 125.714 120.570 -0.025 0.000 2.312 6 I HA 0.687 4.879 4.170 0.037 0.000 0.291 6 I C 0.760 176.889 176.117 0.021 0.000 1.031 6 I CA 0.405 61.726 61.300 0.036 0.000 1.293 6 I CB 0.966 39.039 38.000 0.122 0.000 1.403 6 I HN 0.848 nan 8.210 nan 0.000 0.484 7 G N 4.365 113.138 108.800 -0.045 0.000 2.764 7 G HA2 0.275 4.258 3.960 0.037 0.000 0.678 7 G HA3 0.275 4.258 3.960 0.037 0.000 0.678 7 G C -0.580 174.234 174.900 -0.144 0.000 1.341 7 G CA -0.298 44.758 45.100 -0.073 0.000 0.836 7 G HN 0.869 nan 8.290 nan 0.000 0.632 8 A N 0.804 123.507 122.820 -0.194 0.000 2.594 8 A HA 0.797 5.139 4.320 0.037 0.000 0.292 8 A C 1.199 178.746 177.584 -0.062 0.000 1.026 8 A CA 1.175 53.108 52.037 -0.174 0.000 0.983 8 A CB -0.034 18.779 19.000 -0.312 0.000 1.233 8 A HN 2.173 nan 8.150 nan 0.000 0.519 9 G N -1.211 107.569 108.800 -0.033 0.000 2.553 9 G HA2 0.355 4.337 3.960 0.037 0.000 0.278 9 G HA3 0.355 4.337 3.960 0.037 0.000 0.278 9 G C 1.234 176.118 174.900 -0.026 0.000 1.349 9 G CA 0.347 45.448 45.100 0.001 0.000 1.037 9 G HN 0.556 nan 8.290 nan 0.000 0.508 10 V N 0.016 119.907 119.914 -0.038 0.000 2.277 10 V HA -0.223 3.919 4.120 0.037 0.000 0.253 10 V C 2.730 178.787 176.094 -0.061 0.000 1.067 10 V CA 2.111 64.358 62.300 -0.088 0.000 1.047 10 V CB -0.526 31.252 31.823 -0.076 0.000 0.649 10 V HN 0.532 nan 8.190 nan 0.000 0.447 11 I N 0.928 121.453 120.570 -0.076 0.000 2.163 11 I HA -0.142 4.050 4.170 0.037 0.000 0.243 11 I C 2.709 178.810 176.117 -0.026 0.000 1.085 11 I CA 2.020 63.270 61.300 -0.084 0.000 1.347 11 I CB -2.198 35.701 38.000 -0.168 0.000 1.044 11 I HN 0.450 nan 8.210 nan 0.000 0.408 12 G N 0.331 109.116 108.800 -0.025 0.000 2.421 12 G HA2 -0.082 3.901 3.960 0.037 0.000 0.217 12 G HA3 -0.082 3.901 3.960 0.037 0.000 0.217 12 G C 1.815 176.694 174.900 -0.036 0.000 1.143 12 G CA 0.170 45.251 45.100 -0.032 0.000 0.784 12 G HN 0.312 nan 8.290 nan 0.000 0.541 13 L N 0.956 122.165 121.223 -0.023 0.000 2.162 13 L HA -0.003 4.360 4.340 0.037 0.000 0.205 13 L C 3.162 180.059 176.870 0.045 0.000 1.086 13 L CA 0.898 55.741 54.840 0.005 0.000 0.778 13 L CB -0.357 41.709 42.059 0.011 0.000 0.928 13 L HN 0.201 nan 8.230 nan 0.000 0.446 14 S N -0.332 115.417 115.700 0.082 0.000 2.359 14 S HA -0.218 4.274 4.470 0.037 0.000 0.223 14 S C 1.973 176.614 174.600 0.068 0.000 1.039 14 S CA 2.071 60.406 58.200 0.226 0.000 1.042 14 S CB -0.819 62.623 63.200 0.403 0.000 0.915 14 S HN 0.378 nan 8.310 nan 0.000 0.439 15 T N 2.791 117.342 114.554 -0.005 0.000 2.652 15 T HA -0.103 4.269 4.350 0.037 0.000 0.267 15 T C 2.244 176.899 174.700 -0.076 0.000 1.039 15 T CA 1.500 63.552 62.100 -0.079 0.000 1.153 15 T CB -0.844 67.976 68.868 -0.079 0.000 0.863 15 T HN 0.538 nan 8.240 nan 0.000 0.428 16 A N 1.320 124.113 122.820 -0.045 0.000 1.873 16 A HA -0.093 4.249 4.320 0.037 0.000 0.218 16 A C 2.268 179.860 177.584 0.013 0.000 1.193 16 A CA 1.583 53.598 52.037 -0.037 0.000 0.629 16 A CB -1.007 17.986 19.000 -0.011 0.000 0.826 16 A HN 0.379 nan 8.150 nan 0.000 0.447 17 L N -0.373 120.881 121.223 0.051 0.000 2.012 17 L HA -0.197 4.166 4.340 0.037 0.000 0.210 17 L C 2.638 179.572 176.870 0.106 0.000 1.073 17 L CA 2.073 56.974 54.840 0.101 0.000 0.748 17 L CB -1.073 41.093 42.059 0.179 0.000 0.891 17 L HN 0.510 nan 8.230 nan 0.000 0.431 18 C N -0.737 118.565 119.300 0.003 0.000 2.413 18 C HA -0.165 4.317 4.460 0.037 0.000 0.276 18 C C 2.791 177.774 174.990 -0.011 0.000 1.248 18 C CA 0.883 59.841 59.018 -0.100 0.000 1.742 18 C CB -0.786 26.760 27.740 -0.324 0.000 2.017 18 C HN 0.558 nan 8.230 nan 0.000 0.481 19 I N -0.843 119.711 120.570 -0.027 0.000 2.226 19 I HA -0.217 3.976 4.170 0.037 0.000 0.245 19 I C 2.701 178.866 176.117 0.081 0.000 1.100 19 I CA 1.463 62.751 61.300 -0.019 0.000 1.374 19 I CB -0.736 37.068 38.000 -0.327 0.000 1.057 19 I HN 0.524 nan 8.210 nan 0.000 0.413 20 H N 1.206 120.278 119.070 0.003 0.000 2.357 20 H HA -0.154 4.424 4.556 0.038 0.000 0.301 20 H C 2.035 177.436 175.328 0.121 0.000 1.082 20 H CA 1.758 57.842 56.048 0.060 0.000 1.342 20 H CB 0.206 29.971 29.762 0.005 0.000 1.389 20 H HN 0.389 nan 8.280 nan 0.000 0.511 21 E N 0.028 120.359 120.200 0.218 0.000 2.058 21 E HA -0.188 4.185 4.350 0.037 0.000 0.194 21 E C 2.472 179.129 176.600 0.094 0.000 0.997 21 E CA 1.244 57.758 56.400 0.190 0.000 0.801 21 E CB 0.114 29.917 29.700 0.171 0.000 0.746 21 E HN 0.236 nan 8.360 nan 0.000 0.450 22 R N -1.008 119.463 120.500 -0.049 0.000 2.153 22 R HA -0.020 4.343 4.340 0.037 0.000 0.218 22 R C 1.206 177.165 176.300 -0.568 0.000 1.072 22 R CA 1.032 56.920 56.100 -0.354 0.000 0.990 22 R CB 0.089 30.049 30.300 -0.567 0.000 0.889 22 R HN 0.275 nan 8.270 nan 0.000 0.452 23 Y N -2.037 118.266 120.300 0.005 0.000 2.430 23 Y HA 0.081 4.654 4.550 0.037 0.000 0.248 23 Y C 1.758 177.606 175.900 -0.086 0.000 1.108 23 Y CA 0.236 58.338 58.100 0.003 0.000 1.264 23 Y CB 0.237 38.791 38.460 0.156 0.000 1.172 23 Y HN 0.252 nan 8.280 nan 0.000 0.520 24 H N -1.484 117.509 119.070 -0.129 0.000 2.495 24 H HA -0.049 4.529 4.556 0.038 0.000 0.287 24 H C 1.824 177.105 175.328 -0.079 0.000 1.033 24 H CA 1.351 57.267 56.048 -0.221 0.000 1.307 24 H CB -0.315 29.094 29.762 -0.589 0.000 1.401 24 H HN 0.093 nan 8.280 nan 0.000 0.555 25 S N 0.649 115.742 115.700 -1.013 0.000 2.414 25 S HA -0.095 4.398 4.470 0.037 0.000 0.227 25 S C 2.004 176.436 174.600 -0.279 0.000 1.022 25 S CA 0.628 58.392 58.200 -0.726 0.000 0.958 25 S CB -0.497 62.393 63.200 -0.517 0.000 0.797 25 S HN 0.466 nan 8.310 nan 0.000 0.493 26 V N -0.595 119.218 119.914 -0.168 0.000 3.623 26 V HA 0.471 4.613 4.120 0.037 0.000 0.271 26 V C -0.047 176.059 176.094 0.019 0.000 1.248 26 V CA -0.379 61.900 62.300 -0.035 0.000 1.156 26 V CB -1.258 30.576 31.823 0.017 0.000 0.870 26 V HN 0.488 nan 8.190 nan 0.000 0.453 27 L N -2.714 118.522 121.223 0.023 0.000 2.582 27 L HA 0.740 5.102 4.340 0.037 0.000 0.257 27 L C -0.245 176.648 176.870 0.038 0.000 0.974 27 L CA -0.264 54.595 54.840 0.031 0.000 0.851 27 L CB 1.456 43.544 42.059 0.048 0.000 1.424 27 L HN 0.016 nan 8.230 nan 0.000 0.412 28 Q N -0.376 119.449 119.800 0.041 0.000 2.365 28 Q HA -0.018 4.344 4.340 0.037 0.000 0.236 28 Q C -2.631 173.389 176.000 0.033 0.000 0.679 28 Q CA 0.351 56.173 55.803 0.031 0.000 1.344 28 Q CB -1.199 27.551 28.738 0.019 0.000 1.002 28 Q HN 0.876 nan 8.270 nan 0.000 0.932 29 P HA 0.514 nan 4.420 nan 0.000 0.298 29 P C -0.820 176.523 177.300 0.072 0.000 1.314 29 P CA -0.831 62.306 63.100 0.061 0.000 0.854 29 P CB 0.947 32.682 31.700 0.059 0.000 1.019 30 L N 2.876 124.151 121.223 0.087 0.000 2.283 30 L HA 0.344 4.706 4.340 0.037 0.000 0.287 30 L C -0.585 176.348 176.870 0.106 0.000 1.073 30 L CA -0.028 54.872 54.840 0.099 0.000 0.822 30 L CB -0.456 41.653 42.059 0.083 0.000 1.186 30 L HN 0.381 nan 8.230 nan 0.000 0.436 31 D N 5.220 125.677 120.400 0.094 0.000 2.381 31 D HA 0.446 5.108 4.640 0.037 0.000 0.235 31 D C -0.807 175.539 176.300 0.077 0.000 1.068 31 D CA -0.135 53.922 54.000 0.095 0.000 0.832 31 D CB 0.770 41.620 40.800 0.083 0.000 1.101 31 D HN 0.437 nan 8.370 nan 0.000 0.515 32 I N 3.727 124.354 120.570 0.095 0.000 2.433 32 I HA 0.391 4.583 4.170 0.037 0.000 0.292 32 I C 0.016 176.191 176.117 0.096 0.000 1.001 32 I CA -0.857 60.477 61.300 0.057 0.000 1.119 32 I CB 1.618 39.650 38.000 0.054 0.000 1.289 32 I HN 0.104 nan 8.210 nan 0.000 0.438 33 K N 5.522 125.960 120.400 0.065 0.000 2.426 33 K HA 0.757 5.099 4.320 0.037 0.000 0.251 33 K C -1.374 175.257 176.600 0.053 0.000 0.941 33 K CA -0.895 55.499 56.287 0.178 0.000 0.808 33 K CB 3.188 35.840 32.500 0.253 0.000 1.265 33 K HN 0.232 nan 8.250 nan 0.000 0.432 34 V N 2.266 122.266 119.914 0.143 0.000 2.555 34 V HA 0.399 4.541 4.120 0.037 0.000 0.302 34 V C -1.286 174.989 176.094 0.301 0.000 1.038 34 V CA -0.813 61.472 62.300 -0.024 0.000 0.887 34 V CB 1.086 32.634 31.823 -0.457 0.000 0.991 34 V HN 0.573 nan 8.190 nan 0.000 0.434 35 Y N 2.310 122.620 120.300 0.017 0.000 2.361 35 Y HA 0.842 5.414 4.550 0.037 0.000 0.337 35 Y C 0.226 176.059 175.900 -0.111 0.000 0.965 35 Y CA -1.372 56.764 58.100 0.061 0.000 1.091 35 Y CB 1.949 40.434 38.460 0.042 0.000 1.182 35 Y HN 0.791 nan 8.280 nan 0.000 0.450 36 A N 2.022 124.795 122.820 -0.079 0.000 2.572 36 A HA 0.524 4.866 4.320 0.037 0.000 0.295 36 A C 0.177 177.556 177.584 -0.342 0.000 1.072 36 A CA -0.572 51.234 52.037 -0.384 0.000 0.691 36 A CB 1.165 19.624 19.000 -0.901 0.000 1.291 36 A HN 0.623 nan 8.150 nan 0.000 0.404 37 D N 0.268 120.484 120.400 -0.307 0.000 2.305 37 D HA 0.021 4.684 4.640 0.037 0.000 0.206 37 D C 0.437 176.576 176.300 -0.269 0.000 0.974 37 D CA 0.666 54.523 54.000 -0.239 0.000 0.871 37 D CB 0.274 40.958 40.800 -0.194 0.000 0.947 37 D HN 0.419 nan 8.370 nan 0.000 0.516 38 R N -0.582 119.673 120.500 -0.408 0.000 2.480 38 R HA 0.479 4.841 4.340 0.037 0.000 0.306 38 R C -1.164 174.886 176.300 -0.415 0.000 0.958 38 R CA -0.640 55.285 56.100 -0.291 0.000 0.861 38 R CB 1.421 31.591 30.300 -0.217 0.000 1.171 38 R HN -0.101 nan 8.270 nan 0.000 0.445 39 F N 0.062 120.018 119.950 0.011 0.000 2.541 39 F HA 0.322 4.871 4.527 0.037 0.000 0.331 39 F C 0.802 176.627 175.800 0.042 0.000 1.057 39 F CA -0.698 57.329 58.000 0.045 0.000 0.975 39 F CB 1.454 40.505 39.000 0.086 0.000 1.246 39 F HN 0.424 nan 8.300 nan 0.000 0.484 40 T N 0.395 115.104 114.554 0.259 0.000 2.939 40 T HA 0.063 4.435 4.350 0.037 0.000 0.312 40 T C -2.148 172.637 174.700 0.142 0.000 1.064 40 T CA -0.857 61.337 62.100 0.158 0.000 1.136 40 T CB 0.023 68.971 68.868 0.133 0.000 1.035 40 T HN 0.338 nan 8.240 nan 0.000 0.538 41 P HA 0.353 nan 4.420 nan 0.000 0.250 41 P C 0.237 177.579 177.300 0.071 0.000 1.808 41 P CA -0.273 62.876 63.100 0.082 0.000 1.117 41 P CB -0.224 31.515 31.700 0.065 0.000 1.602 42 L N -0.944 120.324 121.223 0.075 0.000 2.700 42 L HA 0.209 4.571 4.340 0.037 0.000 0.234 42 L C 1.021 177.924 176.870 0.055 0.000 1.156 42 L CA -0.019 54.854 54.840 0.055 0.000 0.946 42 L CB -0.486 41.599 42.059 0.043 0.000 1.216 42 L HN 0.017 nan 8.230 nan 0.000 0.493 43 T N -4.648 109.947 114.554 0.068 0.000 2.928 43 T HA 0.207 4.579 4.350 0.037 0.000 0.284 43 T C 1.320 176.090 174.700 0.117 0.000 1.008 43 T CA -0.178 61.981 62.100 0.099 0.000 1.057 43 T CB 1.638 70.549 68.868 0.073 0.000 1.018 43 T HN 0.095 nan 8.240 nan 0.000 0.493 44 T N 2.194 116.851 114.554 0.172 0.000 2.684 44 T HA -0.221 4.152 4.350 0.037 0.000 0.267 44 T C 1.984 176.722 174.700 0.064 0.000 1.032 44 T CA 2.393 64.556 62.100 0.105 0.000 1.155 44 T CB -1.185 67.755 68.868 0.121 0.000 0.857 44 T HN 0.836 nan 8.240 nan 0.000 0.457 45 T N 1.901 116.499 114.554 0.072 0.000 2.881 45 T HA -0.101 4.271 4.350 0.037 0.000 0.270 45 T C 1.534 176.270 174.700 0.060 0.000 1.068 45 T CA 1.122 63.256 62.100 0.056 0.000 1.131 45 T CB -0.360 68.538 68.868 0.050 0.000 0.871 45 T HN 0.506 nan 8.240 nan 0.000 0.479 46 D N 0.586 121.024 120.400 0.064 0.000 2.371 46 D HA 0.014 4.677 4.640 0.037 0.000 0.221 46 D C 1.566 177.897 176.300 0.052 0.000 0.986 46 D CA 0.518 54.556 54.000 0.063 0.000 0.899 46 D CB 0.309 41.147 40.800 0.065 0.000 0.902 46 D HN 0.285 nan 8.370 nan 0.000 0.530 47 V N 0.702 120.641 119.914 0.041 0.000 3.621 47 V HA 0.143 4.285 4.120 0.037 0.000 0.263 47 V C 0.974 177.092 176.094 0.040 0.000 1.272 47 V CA 0.020 62.340 62.300 0.033 0.000 1.080 47 V CB 0.424 32.253 31.823 0.010 0.000 0.816 47 V HN 0.064 nan 8.190 nan 0.000 0.451 48 A N 0.428 123.267 122.820 0.033 0.000 2.520 48 A HA 0.491 4.833 4.320 0.037 0.000 0.245 48 A C 1.651 179.254 177.584 0.031 0.000 1.072 48 A CA 0.699 52.750 52.037 0.024 0.000 0.761 48 A CB 0.411 19.416 19.000 0.010 0.000 1.004 48 A HN 0.505 nan 8.150 nan 0.000 0.499 49 A N 2.303 125.141 122.820 0.031 0.000 1.898 49 A HA 0.373 4.716 4.320 0.037 0.000 0.216 49 A C 1.794 179.365 177.584 -0.021 0.000 1.181 49 A CA 1.632 53.687 52.037 0.029 0.000 0.620 49 A CB -0.746 18.279 19.000 0.042 0.000 0.819 49 A HN 2.701 nan 8.150 nan 0.000 0.442 50 G N -2.030 106.740 108.800 -0.051 0.000 2.173 50 G HA2 -0.016 3.967 3.960 0.037 0.000 0.174 50 G HA3 -0.016 3.967 3.960 0.037 0.000 0.174 50 G C -0.178 174.660 174.900 -0.103 0.000 1.025 50 G CA 0.020 45.082 45.100 -0.063 0.000 0.706 50 G HN 0.872 nan 8.290 nan 0.000 0.499 51 L N 0.035 121.178 121.223 -0.133 0.000 2.417 51 L HA 0.737 5.100 4.340 0.037 0.000 0.268 51 L C 0.468 177.294 176.870 -0.074 0.000 1.158 51 L CA -1.217 53.521 54.840 -0.169 0.000 0.819 51 L CB 0.547 42.424 42.059 -0.304 0.000 1.112 51 L HN 0.273 nan 8.230 nan 0.000 0.458 52 W N 6.428 127.623 121.300 -0.175 0.000 2.335 52 W HA 0.501 5.183 4.660 0.037 0.000 0.306 52 W C -0.603 175.794 176.519 -0.203 0.000 1.216 52 W CA -0.170 57.118 57.345 -0.095 0.000 1.237 52 W CB 0.277 29.771 29.460 0.058 0.000 1.243 52 W HN 0.640 nan 8.180 nan 0.000 0.493 53 Q N 7.701 127.113 119.800 -0.646 0.000 2.548 53 Q HA 0.204 4.566 4.340 0.037 0.000 0.232 53 Q C -2.618 172.812 176.000 -0.949 0.000 0.838 53 Q CA -1.366 53.875 55.803 -0.936 0.000 1.032 53 Q CB 1.516 29.945 28.738 -0.516 0.000 1.548 53 Q HN 0.187 nan 8.270 nan 0.000 0.479 54 P HA 0.011 nan 4.420 nan 0.000 0.274 54 P C -0.708 176.464 177.300 -0.214 0.000 1.260 54 P CA 0.012 62.658 63.100 -0.756 0.000 0.793 54 P CB 0.373 31.658 31.700 -0.692 0.000 1.048 55 Y N -0.639 119.490 120.300 -0.284 0.000 2.861 55 Y HA -0.087 4.485 4.550 0.037 0.000 0.344 55 Y C 1.631 177.601 175.900 0.117 0.000 1.272 55 Y CA -0.750 57.276 58.100 -0.125 0.000 1.502 55 Y CB -0.137 38.198 38.460 -0.209 0.000 1.333 55 Y HN 0.078 nan 8.280 nan 0.000 0.634 63 Q N 0.814 120.352 119.800 -0.436 0.000 2.488 63 Q HA -0.005 4.357 4.340 0.037 0.000 0.211 63 Q C 1.540 176.898 176.000 -1.071 0.000 0.967 63 Q CA 1.044 56.411 55.803 -0.727 0.000 0.926 63 Q CB 0.191 28.377 28.738 -0.920 0.000 0.992 63 Q HN 0.509 nan 8.270 nan 0.000 0.506 64 E N -0.271 119.525 120.200 -0.673 0.000 2.216 64 E HA -0.100 4.272 4.350 0.037 0.000 0.192 64 E C 1.831 178.353 176.600 -0.129 0.000 0.988 64 E CA 0.595 56.759 56.400 -0.393 0.000 0.834 64 E CB 0.053 29.666 29.700 -0.145 0.000 0.772 64 E HN 0.358 nan 8.360 nan 0.000 0.479 65 A N 2.196 124.925 122.820 -0.152 0.000 1.851 65 A HA -0.247 4.095 4.320 0.037 0.000 0.216 65 A C 1.761 179.364 177.584 0.032 0.000 1.195 65 A CA 1.870 53.887 52.037 -0.032 0.000 0.622 65 A CB -0.541 18.431 19.000 -0.047 0.000 0.831 65 A HN 0.084 nan 8.150 nan 0.000 0.444 66 D N -0.726 119.637 120.400 -0.061 0.000 2.137 66 D HA -0.220 4.443 4.640 0.037 0.000 0.189 66 D C 1.801 178.236 176.300 0.226 0.000 0.998 66 D CA 1.553 55.574 54.000 0.034 0.000 0.839 66 D CB -0.553 40.216 40.800 -0.051 0.000 0.962 66 D HN 0.659 nan 8.370 nan 0.000 0.446 67 W N 1.435 122.799 121.300 0.107 0.000 2.290 67 W HA -0.184 4.498 4.660 0.037 0.000 0.323 67 W C 2.779 179.420 176.519 0.204 0.000 1.260 67 W CA 1.047 58.470 57.345 0.130 0.000 1.266 67 W CB -1.698 27.826 29.460 0.107 0.000 1.149 67 W HN -0.025 nan 8.180 nan 0.000 0.482 68 S N -0.399 115.563 115.700 0.437 0.000 2.368 68 S HA -0.243 4.249 4.470 0.037 0.000 0.225 68 S C 1.780 176.796 174.600 0.693 0.000 1.030 68 S CA 1.575 60.063 58.200 0.481 0.000 0.999 68 S CB -0.671 62.663 63.200 0.224 0.000 0.844 68 S HN 0.367 nan 8.310 nan 0.000 0.459 69 Q N 0.856 120.953 119.800 0.496 0.000 2.170 69 Q HA -0.149 4.213 4.340 0.037 0.000 0.203 69 Q C 2.137 178.341 176.000 0.341 0.000 0.976 69 Q CA 1.191 57.230 55.803 0.393 0.000 0.858 69 Q CB -0.131 28.751 28.738 0.240 0.000 0.907 69 Q HN 0.600 nan 8.270 nan 0.000 0.433 70 Q N -0.891 119.121 119.800 0.354 0.000 2.119 70 Q HA -0.107 4.255 4.340 0.037 0.000 0.201 70 Q C 1.848 178.085 176.000 0.394 0.000 0.972 70 Q CA 1.944 57.949 55.803 0.337 0.000 0.847 70 Q CB 0.218 29.152 28.738 0.327 0.000 0.903 70 Q HN 0.369 nan 8.270 nan 0.000 0.433 71 T N -0.063 114.747 114.554 0.426 0.000 2.857 71 T HA -0.091 4.281 4.350 0.037 0.000 0.266 71 T C 1.253 176.097 174.700 0.239 0.000 1.048 71 T CA 0.694 63.027 62.100 0.389 0.000 1.139 71 T CB -0.285 68.809 68.868 0.378 0.000 0.874 71 T HN 0.235 nan 8.240 nan 0.000 0.455 72 F N 2.698 122.661 119.950 0.023 0.000 2.075 72 F HA -0.139 4.410 4.527 0.037 0.000 0.297 72 F C 2.039 177.690 175.800 -0.248 0.000 1.113 72 F CA 1.448 59.180 58.000 -0.447 0.000 1.218 72 F CB -0.198 38.205 39.000 -0.996 0.000 0.984 72 F HN 0.066 nan 8.300 nan 0.000 0.472 73 D N -0.836 119.626 120.400 0.105 0.000 2.123 73 D HA -0.262 4.400 4.640 0.037 0.000 0.196 73 D C 1.968 178.250 176.300 -0.030 0.000 0.992 73 D CA 1.608 55.634 54.000 0.043 0.000 0.833 73 D CB -0.970 39.899 40.800 0.115 0.000 0.954 73 D HN 0.410 nan 8.370 nan 0.000 0.455 74 Y N 1.866 122.126 120.300 -0.067 0.000 2.089 74 Y HA -0.182 4.390 4.550 0.037 0.000 0.282 74 Y C 2.338 178.113 175.900 -0.208 0.000 1.139 74 Y CA 1.362 59.387 58.100 -0.125 0.000 1.123 74 Y CB -0.582 37.770 38.460 -0.180 0.000 0.980 74 Y HN -0.135 nan 8.280 nan 0.000 0.493 75 L N -0.205 120.714 121.223 -0.506 0.000 2.079 75 L HA -0.250 4.112 4.340 0.037 0.000 0.210 75 L C 2.632 179.177 176.870 -0.541 0.000 1.081 75 L CA 1.137 55.621 54.840 -0.594 0.000 0.752 75 L CB -0.699 41.077 42.059 -0.472 0.000 0.896 75 L HN 0.377 nan 8.230 nan 0.000 0.433 76 L N 0.092 120.966 121.223 -0.582 0.000 2.056 76 L HA -0.161 4.201 4.340 0.037 0.000 0.207 76 L C 2.721 179.351 176.870 -0.400 0.000 1.078 76 L CA 2.007 56.535 54.840 -0.519 0.000 0.749 76 L CB -0.342 41.379 42.059 -0.565 0.000 0.901 76 L HN 0.465 nan 8.230 nan 0.000 0.433 77 S N -2.333 113.115 115.700 -0.420 0.000 2.584 77 S HA -0.199 4.294 4.470 0.037 0.000 0.240 77 S C 1.177 175.412 174.600 -0.607 0.000 0.975 77 S CA 0.920 58.849 58.200 -0.453 0.000 0.949 77 S CB -0.608 62.312 63.200 -0.465 0.000 0.761 77 S HN 0.668 nan 8.310 nan 0.000 0.536 78 H N -1.291 117.549 119.070 -0.383 0.000 2.893 78 H HA 0.397 4.976 4.556 0.037 0.000 0.270 78 H C 1.657 176.841 175.328 -0.241 0.000 1.095 78 H CA 0.298 56.140 56.048 -0.343 0.000 1.186 78 H CB 0.793 30.247 29.762 -0.513 0.000 1.562 78 H HN 0.302 nan 8.280 nan 0.000 0.536 79 V N 0.270 120.108 119.914 -0.126 0.000 2.626 79 V HA -0.189 3.953 4.120 0.037 0.000 0.252 79 V C 1.129 177.293 176.094 0.115 0.000 1.067 79 V CA 1.919 64.194 62.300 -0.041 0.000 1.081 79 V CB -0.255 31.540 31.823 -0.047 0.000 0.686 79 V HN 0.613 nan 8.190 nan 0.000 0.468 80 H N -0.658 118.353 119.070 -0.099 0.000 2.505 80 H HA 0.276 4.854 4.556 0.037 0.000 0.289 80 H C 1.134 176.430 175.328 -0.054 0.000 1.052 80 H CA 0.279 56.287 56.048 -0.067 0.000 1.156 80 H CB 0.451 30.175 29.762 -0.064 0.000 1.507 80 H HN 0.553 nan 8.280 nan 0.000 0.548 81 S N 1.274 116.997 115.700 0.038 0.000 2.652 81 S HA 0.162 4.654 4.470 0.037 0.000 0.270 81 S C -1.769 172.824 174.600 -0.012 0.000 1.243 81 S CA -1.256 56.956 58.200 0.019 0.000 0.999 81 S CB 1.907 65.139 63.200 0.053 0.000 0.973 81 S HN 0.004 nan 8.310 nan 0.000 0.544 82 P HA 0.271 nan 4.420 nan 0.000 0.261 82 P C 0.193 177.492 177.300 -0.002 0.000 1.268 82 P CA 0.092 63.187 63.100 -0.009 0.000 0.833 82 P CB -0.150 31.551 31.700 0.001 0.000 1.231 83 N N 0.753 119.451 118.700 -0.004 0.000 2.453 83 N HA -0.067 4.696 4.740 0.037 0.000 0.183 83 N C 1.691 177.110 175.510 -0.151 0.000 1.041 83 N CA 1.134 54.169 53.050 -0.024 0.000 0.900 83 N CB -0.860 37.610 38.487 -0.028 0.000 0.961 83 N HN 0.103 nan 8.380 nan 0.000 0.443 84 A N 0.847 123.588 122.820 -0.131 0.000 1.933 84 A HA -0.171 4.171 4.320 0.037 0.000 0.218 84 A C 2.141 179.667 177.584 -0.097 0.000 1.175 84 A CA 1.229 53.174 52.037 -0.153 0.000 0.628 84 A CB -0.347 18.599 19.000 -0.090 0.000 0.814 84 A HN 0.266 nan 8.150 nan 0.000 0.444 85 E N 0.286 120.457 120.200 -0.049 0.000 2.006 85 E HA -0.182 4.191 4.350 0.037 0.000 0.192 85 E C 1.490 178.091 176.600 0.002 0.000 0.993 85 E CA 1.263 57.656 56.400 -0.012 0.000 0.808 85 E CB -0.277 29.418 29.700 -0.009 0.000 0.764 85 E HN 0.633 nan 8.360 nan 0.000 0.449 86 N N 0.829 119.540 118.700 0.019 0.000 2.430 86 N HA -0.174 4.589 4.740 0.037 0.000 0.186 86 N C 1.805 177.344 175.510 0.049 0.000 1.032 86 N CA 0.632 53.729 53.050 0.078 0.000 0.893 86 N CB -0.193 38.401 38.487 0.178 0.000 0.957 86 N HN 0.135 nan 8.380 nan 0.000 0.442 87 L N 0.294 121.431 121.223 -0.143 0.000 2.395 87 L HA 0.088 4.451 4.340 0.037 0.000 0.218 87 L C 1.447 178.277 176.870 -0.067 0.000 1.130 87 L CA 0.656 55.369 54.840 -0.211 0.000 0.826 87 L CB -0.571 41.185 42.059 -0.505 0.000 0.941 87 L HN 0.281 nan 8.230 nan 0.000 0.451 88 G N 0.147 108.942 108.800 -0.009 0.000 2.225 88 G HA2 -0.314 3.669 3.960 0.037 0.000 0.267 88 G HA3 -0.314 3.669 3.960 0.037 0.000 0.267 88 G C 0.094 175.002 174.900 0.012 0.000 1.024 88 G CA 0.473 45.612 45.100 0.065 0.000 0.784 88 G HN 0.225 nan 8.290 nan 0.000 0.507 89 L N 0.932 122.109 121.223 -0.076 0.000 2.290 89 L HA 0.829 5.192 4.340 0.037 0.000 0.284 89 L C 0.155 177.045 176.870 0.032 0.000 1.078 89 L CA -0.679 54.060 54.840 -0.170 0.000 0.815 89 L CB 0.264 42.164 42.059 -0.265 0.000 1.162 89 L HN 0.488 nan 8.230 nan 0.000 0.435 90 F N 2.828 122.714 119.950 -0.107 0.000 2.831 90 F HA 0.665 5.215 4.527 0.037 0.000 0.318 90 F C -1.948 173.827 175.800 -0.042 0.000 1.174 90 F CA -1.404 56.555 58.000 -0.067 0.000 0.918 90 F CB 0.992 39.963 39.000 -0.047 0.000 1.364 90 F HN 0.190 nan 8.300 nan 0.000 0.475 91 L N 2.271 123.692 121.223 0.329 0.000 2.329 91 L HA 0.729 5.092 4.340 0.037 0.000 0.279 91 L C -1.056 175.991 176.870 0.295 0.000 1.014 91 L CA -0.779 54.175 54.840 0.191 0.000 0.814 91 L CB 1.943 44.089 42.059 0.145 0.000 1.257 91 L HN 0.712 nan 8.230 nan 0.000 0.424 92 I N 1.278 121.993 120.570 0.241 0.000 2.692 92 I HA 0.368 4.561 4.170 0.037 0.000 0.293 92 I C -0.443 175.816 176.117 0.237 0.000 1.200 92 I CA 0.054 61.514 61.300 0.265 0.000 1.036 92 I CB 2.171 40.390 38.000 0.364 0.000 1.258 92 I HN 0.542 nan 8.210 nan 0.000 0.421 93 S N 3.606 119.326 115.700 0.034 0.000 2.681 93 S HA 0.973 5.466 4.470 0.037 0.000 0.270 93 S C 0.051 174.062 174.600 -0.982 0.000 1.209 93 S CA 0.193 58.197 58.200 -0.327 0.000 0.988 93 S CB 1.568 64.721 63.200 -0.077 0.000 1.006 93 S HN 1.085 nan 8.310 nan 0.000 0.558 94 G N -0.284 107.395 108.800 -1.868 0.000 2.356 94 G HA2 0.277 4.260 3.960 0.037 0.000 0.288 94 G HA3 0.277 4.260 3.960 0.037 0.000 0.288 94 G C -2.315 171.477 174.900 -1.846 0.000 1.302 94 G CA -0.979 42.881 45.100 -2.067 0.000 0.887 94 G HN 0.487 nan 8.290 nan 0.000 0.521 95 Y N 0.335 120.219 120.300 -0.694 0.000 2.342 95 Y HA 0.618 5.191 4.550 0.038 0.000 0.334 95 Y C 0.460 176.273 175.900 -0.145 0.000 1.067 95 Y CA -0.630 57.291 58.100 -0.299 0.000 1.128 95 Y CB 1.901 40.156 38.460 -0.342 0.000 1.200 95 Y HN 0.459 nan 8.280 nan 0.000 0.464 96 N N 2.895 121.615 118.700 0.034 0.000 2.400 96 N HA 0.618 5.380 4.740 0.037 0.000 0.288 96 N C -1.588 173.486 175.510 -0.728 0.000 1.024 96 N CA -0.517 52.392 53.050 -0.235 0.000 0.894 96 N CB 1.188 39.659 38.487 -0.026 0.000 1.173 96 N HN 0.440 nan 8.380 nan 0.000 0.487 97 L N 2.504 123.093 121.223 -1.055 0.000 2.362 97 L HA 0.667 5.029 4.340 0.037 0.000 0.271 97 L C -0.995 175.195 176.870 -1.134 0.000 1.002 97 L CA -0.722 53.451 54.840 -1.110 0.000 0.818 97 L CB 0.997 42.241 42.059 -1.358 0.000 1.298 97 L HN 0.415 nan 8.230 nan 0.000 0.420 98 F N -1.355 118.538 119.950 -0.095 0.000 2.675 98 F HA 0.413 4.963 4.527 0.039 0.000 0.324 98 F C 0.748 176.620 175.800 0.120 0.000 1.106 98 F CA -0.678 57.354 58.000 0.053 0.000 0.970 98 F CB 1.210 40.252 39.000 0.071 0.000 1.385 98 F HN 0.365 nan 8.300 nan 0.000 0.489 99 H N -1.047 118.295 119.070 0.453 0.000 2.370 99 H HA 0.201 4.779 4.556 0.037 0.000 0.304 99 H C -0.479 174.961 175.328 0.187 0.000 1.055 99 H CA 0.736 56.920 56.048 0.228 0.000 1.373 99 H CB 0.292 30.122 29.762 0.114 0.000 1.423 99 H HN 0.488 nan 8.280 nan 0.000 0.533 100 E N -0.024 120.344 120.200 0.279 0.000 2.281 100 E HA 0.583 4.956 4.350 0.037 0.000 0.262 100 E C -0.717 175.840 176.600 -0.072 0.000 0.933 100 E CA -0.897 55.557 56.400 0.089 0.000 0.809 100 E CB 1.845 31.564 29.700 0.033 0.000 1.242 100 E HN 0.306 nan 8.360 nan 0.000 0.418 101 A N 1.352 124.007 122.820 -0.275 0.000 2.425 101 A HA 0.550 4.892 4.320 0.037 0.000 0.242 101 A C -0.073 177.199 177.584 -0.519 0.000 1.077 101 A CA 0.126 51.726 52.037 -0.728 0.000 0.781 101 A CB -0.306 18.360 19.000 -0.558 0.000 1.020 101 A HN 0.623 nan 8.150 nan 0.000 0.494 102 I N -1.469 118.743 120.570 -0.596 0.000 2.984 102 I HA 0.640 4.833 4.170 0.037 0.000 0.303 102 I C -3.020 173.010 176.117 -0.144 0.000 1.381 102 I CA -2.279 58.815 61.300 -0.343 0.000 0.988 102 I CB 1.844 39.577 38.000 -0.446 0.000 1.307 102 I HN 0.384 nan 8.210 nan 0.000 0.460 103 P HA 0.202 nan 4.420 nan 0.000 0.268 103 P C -1.158 176.175 177.300 0.055 0.000 1.205 103 P CA 0.103 63.190 63.100 -0.022 0.000 0.771 103 P CB 0.251 31.906 31.700 -0.075 0.000 0.858 104 D N 3.514 123.916 120.400 0.002 0.000 2.563 104 D HA -0.034 4.628 4.640 0.037 0.000 0.229 104 D C -1.749 174.240 176.300 -0.518 0.000 1.159 104 D CA -0.006 53.807 54.000 -0.311 0.000 0.869 104 D CB -0.434 40.170 40.800 -0.326 0.000 1.203 104 D HN 0.305 nan 8.370 nan 0.000 0.478 105 P HA 0.096 nan 4.420 nan 0.000 0.284 105 P C 0.455 177.223 177.300 -0.888 0.000 1.292 105 P CA -0.407 62.099 63.100 -0.989 0.000 0.800 105 P CB 0.737 31.305 31.700 -1.886 0.000 1.188 106 S N -0.515 114.794 115.700 -0.651 0.000 2.387 106 S HA -0.097 4.396 4.470 0.037 0.000 0.226 106 S C 1.692 176.102 174.600 -0.315 0.000 1.026 106 S CA 0.503 58.485 58.200 -0.363 0.000 0.972 106 S CB -1.351 61.752 63.200 -0.161 0.000 0.814 106 S HN 0.673 nan 8.310 nan 0.000 0.477 107 W N 1.975 123.132 121.300 -0.239 0.000 2.848 107 W HA 0.261 4.943 4.660 0.037 0.000 0.241 107 W C 1.387 177.651 176.519 -0.425 0.000 1.289 107 W CA 0.180 57.399 57.345 -0.211 0.000 1.396 107 W CB -0.777 28.675 29.460 -0.013 0.000 1.138 107 W HN 0.351 nan 8.180 nan 0.000 0.677 108 K N 1.346 121.258 120.400 -0.813 0.000 2.127 108 K HA -0.294 4.048 4.320 0.037 0.000 0.222 108 K C 1.098 177.348 176.600 -0.583 0.000 1.034 108 K CA 2.840 58.468 56.287 -1.098 0.000 0.955 108 K CB -0.380 31.650 32.500 -0.783 0.000 0.786 108 K HN 0.053 nan 8.250 nan 0.000 0.465 109 D N -1.601 118.603 120.400 -0.326 0.000 2.369 109 D HA 0.042 4.704 4.640 0.037 0.000 0.211 109 D C 1.152 177.350 176.300 -0.170 0.000 1.077 109 D CA 0.330 54.216 54.000 -0.191 0.000 0.842 109 D CB 0.631 41.344 40.800 -0.146 0.000 0.947 109 D HN 0.290 nan 8.370 nan 0.000 0.509 110 T N 0.837 115.262 114.554 -0.214 0.000 2.814 110 T HA -0.012 4.361 4.350 0.037 0.000 0.254 110 T C 1.424 175.694 174.700 -0.717 0.000 1.037 110 T CA 0.444 62.320 62.100 -0.374 0.000 1.143 110 T CB 0.172 68.847 68.868 -0.322 0.000 0.866 110 T HN 0.062 nan 8.240 nan 0.000 0.431 111 V N 0.887 120.408 119.914 -0.654 0.000 3.432 111 V HA 0.307 4.450 4.120 0.037 0.000 0.304 111 V C 0.088 176.095 176.094 -0.145 0.000 1.107 111 V CA -0.771 61.182 62.300 -0.579 0.000 1.153 111 V CB -0.101 31.583 31.823 -0.232 0.000 1.072 111 V HN 0.255 nan 8.190 nan 0.000 0.485 112 L N 2.512 123.782 121.223 0.079 0.000 2.292 112 L HA 0.629 4.991 4.340 0.037 0.000 0.284 112 L C 1.358 178.360 176.870 0.220 0.000 1.065 112 L CA 0.325 55.256 54.840 0.151 0.000 0.806 112 L CB 0.844 43.016 42.059 0.187 0.000 1.175 112 L HN 1.227 nan 8.230 nan 0.000 0.431 113 G N 2.769 111.679 108.800 0.184 0.000 2.179 113 G HA2 -0.357 3.625 3.960 0.037 0.000 0.257 113 G HA3 -0.357 3.625 3.960 0.037 0.000 0.257 113 G C 0.200 175.243 174.900 0.239 0.000 1.010 113 G CA -0.126 45.090 45.100 0.193 0.000 0.736 113 G HN 0.527 nan 8.290 nan 0.000 0.513 114 F N 1.574 121.589 119.950 0.109 0.000 2.604 114 F HA 0.334 4.883 4.527 0.038 0.000 0.390 114 F C 1.108 176.953 175.800 0.075 0.000 1.053 114 F CA 1.224 59.275 58.000 0.085 0.000 1.256 114 F CB 0.425 39.376 39.000 -0.082 0.000 0.996 114 F HN 0.740 nan 8.300 nan 0.000 0.564 115 R N 3.860 123.886 120.500 -0.791 0.000 2.728 115 R HA 0.462 4.824 4.340 0.037 0.000 0.274 115 R C -1.689 174.335 176.300 -0.461 0.000 1.030 115 R CA -1.384 54.429 56.100 -0.479 0.000 0.876 115 R CB 0.945 31.187 30.300 -0.097 0.000 1.259 115 R HN 0.471 nan 8.270 nan 0.000 0.468 116 K N 1.042 121.356 120.400 -0.144 0.000 2.258 116 K HA 0.260 4.603 4.320 0.037 0.000 0.264 116 K C -0.295 176.307 176.600 0.003 0.000 1.007 116 K CA -0.415 55.873 56.287 0.003 0.000 0.941 116 K CB 0.605 33.143 32.500 0.063 0.000 0.966 116 K HN 0.315 nan 8.250 nan 0.000 0.480 117 L N 3.057 124.278 121.223 -0.002 0.000 2.360 117 L HA 0.070 4.433 4.340 0.037 0.000 0.276 117 L C 0.802 177.691 176.870 0.031 0.000 1.121 117 L CA -0.477 54.391 54.840 0.046 0.000 0.845 117 L CB 0.590 42.705 42.059 0.094 0.000 1.143 117 L HN 0.822 nan 8.230 nan 0.000 0.452 118 T N 0.825 115.394 114.554 0.026 0.000 2.939 118 T HA 0.021 4.394 4.350 0.037 0.000 0.319 118 T C -1.695 173.025 174.700 0.033 0.000 1.082 118 T CA -1.175 60.938 62.100 0.021 0.000 1.133 118 T CB 0.520 69.386 68.868 -0.003 0.000 1.019 118 T HN 0.402 nan 8.240 nan 0.000 0.548 119 P HA -0.118 nan 4.420 nan 0.000 0.216 119 P C 1.621 178.932 177.300 0.018 0.000 1.150 119 P CA 1.202 64.325 63.100 0.039 0.000 0.843 119 P CB 0.016 31.736 31.700 0.034 0.000 0.787 120 R N 0.103 120.602 120.500 -0.002 0.000 2.105 120 R HA -0.163 4.200 4.340 0.037 0.000 0.239 120 R C 2.196 178.465 176.300 -0.050 0.000 1.135 120 R CA 1.531 57.613 56.100 -0.029 0.000 0.967 120 R CB -0.782 29.496 30.300 -0.036 0.000 0.861 120 R HN 0.411 nan 8.270 nan 0.000 0.442 121 E N 1.049 121.236 120.200 -0.022 0.000 2.072 121 E HA -0.120 4.252 4.350 0.037 0.000 0.190 121 E C 1.899 178.492 176.600 -0.011 0.000 0.982 121 E CA 0.819 57.208 56.400 -0.018 0.000 0.803 121 E CB -0.169 29.593 29.700 0.104 0.000 0.755 121 E HN 0.272 nan 8.360 nan 0.000 0.453 122 L N 1.587 122.857 121.223 0.077 0.000 2.450 122 L HA -0.149 4.213 4.340 0.037 0.000 0.224 122 L C 1.455 178.351 176.870 0.042 0.000 1.149 122 L CA 0.528 55.450 54.840 0.135 0.000 0.816 122 L CB -0.284 41.856 42.059 0.136 0.000 0.932 122 L HN 0.076 nan 8.230 nan 0.000 0.449 123 D N -0.075 120.295 120.400 -0.051 0.000 2.317 123 D HA -0.063 4.599 4.640 0.037 0.000 0.211 123 D C 2.019 178.221 176.300 -0.163 0.000 0.966 123 D CA 1.034 54.989 54.000 -0.076 0.000 0.876 123 D CB 0.205 40.965 40.800 -0.067 0.000 0.927 123 D HN 0.452 nan 8.370 nan 0.000 0.519 124 M N -0.839 118.545 119.600 -0.360 0.000 2.441 124 M HA 0.111 4.613 4.480 0.037 0.000 0.244 124 M C -0.194 175.714 176.300 -0.652 0.000 1.122 124 M CA 0.236 55.192 55.300 -0.574 0.000 1.041 124 M CB 0.534 32.583 32.600 -0.919 0.000 1.438 124 M HN -0.181 nan 8.290 nan 0.000 0.484 125 F N 0.993 120.912 119.950 -0.051 0.000 2.371 125 F HA 0.353 4.901 4.527 0.036 0.000 0.343 125 F C -1.655 174.175 175.800 0.050 0.000 1.150 125 F CA -2.639 55.366 58.000 0.008 0.000 1.220 125 F CB -0.283 38.730 39.000 0.022 0.000 1.475 125 F HN -0.117 nan 8.300 nan 0.000 0.521 126 P HA -0.239 nan 4.420 nan 0.000 0.219 126 P C 0.699 178.032 177.300 0.054 0.000 1.151 126 P CA 1.643 64.779 63.100 0.061 0.000 0.850 126 P CB 0.421 32.136 31.700 0.026 0.000 0.784 127 D N -2.415 118.014 120.400 0.048 0.000 2.349 127 D HA 0.020 4.682 4.640 0.037 0.000 0.215 127 D C 0.319 176.360 176.300 -0.433 0.000 1.016 127 D CA 0.596 54.493 54.000 -0.173 0.000 0.870 127 D CB -0.068 40.569 40.800 -0.272 0.000 0.917 127 D HN 0.299 nan 8.370 nan 0.000 0.524 128 Y N -1.197 119.140 120.300 0.061 0.000 2.499 128 Y HA 0.501 5.072 4.550 0.036 0.000 0.347 128 Y C 1.376 177.329 175.900 0.087 0.000 0.987 128 Y CA -0.913 57.194 58.100 0.012 0.000 1.044 128 Y CB 2.408 40.797 38.460 -0.118 0.000 1.245 128 Y HN -0.227 nan 8.280 nan 0.000 0.461 129 G N 0.310 109.265 108.800 0.258 0.000 2.850 129 G HA2 0.028 4.011 3.960 0.037 0.000 0.211 129 G HA3 0.028 4.011 3.960 0.037 0.000 0.211 129 G C -0.923 174.168 174.900 0.318 0.000 1.124 129 G CA 0.333 45.577 45.100 0.241 0.000 0.769 129 G HN 0.543 nan 8.290 nan 0.000 0.535 130 Y N -0.554 119.866 120.300 0.200 0.000 2.534 130 Y HA 0.570 5.143 4.550 0.038 0.000 0.345 130 Y C -0.056 175.967 175.900 0.206 0.000 1.031 130 Y CA -0.359 57.862 58.100 0.201 0.000 1.022 130 Y CB 2.096 40.670 38.460 0.191 0.000 1.292 130 Y HN 0.228 nan 8.280 nan 0.000 0.459 131 G N 2.168 110.689 108.800 -0.465 0.000 2.600 131 G HA2 0.421 4.404 3.960 0.037 0.000 0.293 131 G HA3 0.421 4.404 3.960 0.037 0.000 0.293 131 G C -2.387 172.352 174.900 -0.269 0.000 1.408 131 G CA -0.874 44.032 45.100 -0.324 0.000 0.782 131 G HN 0.477 nan 8.290 nan 0.000 0.482 132 W N -0.575 120.757 121.300 0.052 0.000 2.647 132 W HA 0.739 5.421 4.660 0.038 0.000 0.353 132 W C -1.152 175.385 176.519 0.030 0.000 1.080 132 W CA -1.714 55.621 57.345 -0.017 0.000 1.208 132 W CB 1.565 31.084 29.460 0.097 0.000 1.396 132 W HN 0.389 nan 8.180 nan 0.000 0.573 133 F N 2.054 122.024 119.950 0.034 0.000 2.508 133 F HA 0.519 5.068 4.527 0.036 0.000 0.325 133 F C -0.212 175.600 175.800 0.020 0.000 1.090 133 F CA -0.298 57.641 58.000 -0.103 0.000 0.945 133 F CB 1.170 40.062 39.000 -0.181 0.000 1.156 133 F HN 0.478 nan 8.300 nan 0.000 0.463 134 H N -0.158 118.530 119.070 -0.636 0.000 2.967 134 H HA 0.435 5.014 4.556 0.038 0.000 0.318 134 H C -1.786 173.422 175.328 -0.201 0.000 1.375 134 H CA -1.117 54.835 56.048 -0.159 0.000 1.132 134 H CB 0.898 30.812 29.762 0.254 0.000 1.848 134 H HN 0.343 nan 8.280 nan 0.000 0.524 135 T N 1.890 116.593 114.554 0.247 0.000 2.728 135 T HA 0.474 4.846 4.350 0.037 0.000 0.296 135 T C -0.030 174.962 174.700 0.487 0.000 0.940 135 T CA -0.305 61.951 62.100 0.260 0.000 1.013 135 T CB 0.937 69.942 68.868 0.229 0.000 0.912 135 T HN 0.620 nan 8.240 nan 0.000 0.484 136 S N 1.850 117.837 115.700 0.479 0.000 2.788 136 S HA 0.895 5.387 4.470 0.037 0.000 0.291 136 S C -1.327 173.435 174.600 0.270 0.000 1.061 136 S CA -0.720 57.776 58.200 0.493 0.000 0.923 136 S CB 0.486 63.987 63.200 0.501 0.000 1.339 136 S HN 0.627 nan 8.310 nan 0.000 0.591 137 L N -0.354 120.966 121.223 0.162 0.000 2.469 137 L HA 0.753 5.115 4.340 0.037 0.000 0.256 137 L C -1.415 175.361 176.870 -0.156 0.000 1.006 137 L CA -0.565 54.232 54.840 -0.072 0.000 0.832 137 L CB 1.052 42.957 42.059 -0.258 0.000 1.421 137 L HN 0.566 nan 8.230 nan 0.000 0.410 138 I N 2.035 122.348 120.570 -0.428 0.000 2.509 138 I HA 0.449 4.642 4.170 0.037 0.000 0.293 138 I C -1.027 174.774 176.117 -0.526 0.000 1.020 138 I CA -0.595 60.384 61.300 -0.535 0.000 1.088 138 I CB 2.202 39.695 38.000 -0.845 0.000 1.267 138 I HN 0.526 nan 8.210 nan 0.000 0.430 139 L N 6.660 127.692 121.223 -0.318 0.000 2.313 139 L HA 0.352 4.715 4.340 0.037 0.000 0.273 139 L C -0.244 176.534 176.870 -0.152 0.000 1.028 139 L CA -0.521 54.150 54.840 -0.282 0.000 0.871 139 L CB 0.788 42.665 42.059 -0.304 0.000 1.242 139 L HN 0.587 nan 8.230 nan 0.000 0.434 140 E N 2.875 123.021 120.200 -0.089 0.000 2.292 140 E HA 0.011 4.384 4.350 0.037 0.000 0.265 140 E C 1.181 177.832 176.600 0.085 0.000 1.093 140 E CA 0.245 56.655 56.400 0.017 0.000 0.922 140 E CB 1.123 30.865 29.700 0.071 0.000 1.001 140 E HN 0.799 nan 8.360 nan 0.000 0.444 141 G N 4.852 113.706 108.800 0.090 0.000 2.679 141 G HA2 -0.399 3.583 3.960 0.037 0.000 0.222 141 G HA3 -0.399 3.583 3.960 0.037 0.000 0.222 141 G C 1.315 176.297 174.900 0.136 0.000 1.164 141 G CA 1.035 46.212 45.100 0.129 0.000 0.769 141 G HN 0.459 nan 8.290 nan 0.000 0.610 142 K N 0.184 120.648 120.400 0.108 0.000 2.032 142 K HA -0.085 4.258 4.320 0.037 0.000 0.209 142 K C 2.385 179.059 176.600 0.124 0.000 1.048 142 K CA 1.386 57.735 56.287 0.103 0.000 0.927 142 K CB -0.240 32.311 32.500 0.084 0.000 0.712 142 K HN 0.358 nan 8.250 nan 0.000 0.441 143 N N -0.186 118.599 118.700 0.141 0.000 2.251 143 N HA -0.130 4.632 4.740 0.037 0.000 0.181 143 N C 1.813 177.476 175.510 0.256 0.000 1.019 143 N CA 0.653 53.802 53.050 0.164 0.000 0.862 143 N CB -0.199 38.368 38.487 0.135 0.000 0.992 143 N HN 0.122 nan 8.380 nan 0.000 0.429 144 Y N 2.588 122.930 120.300 0.070 0.000 1.993 144 Y HA -0.210 4.362 4.550 0.037 0.000 0.267 144 Y C 2.274 178.280 175.900 0.177 0.000 1.155 144 Y CA 1.141 59.297 58.100 0.092 0.000 1.105 144 Y CB -0.804 37.656 38.460 0.000 0.000 0.960 144 Y HN -0.094 nan 8.280 nan 0.000 0.486 145 L N 0.609 121.869 121.223 0.062 0.000 2.103 145 L HA -0.314 4.049 4.340 0.037 0.000 0.215 145 L C 2.413 179.323 176.870 0.067 0.000 1.080 145 L CA 1.962 56.811 54.840 0.014 0.000 0.764 145 L CB -1.355 40.748 42.059 0.073 0.000 0.890 145 L HN 0.442 nan 8.230 nan 0.000 0.435 146 Q N -3.041 116.826 119.800 0.111 0.000 2.123 146 Q HA -0.226 4.137 4.340 0.037 0.000 0.199 146 Q C 2.106 178.167 176.000 0.102 0.000 0.966 146 Q CA 1.541 57.400 55.803 0.093 0.000 0.845 146 Q CB -0.298 28.499 28.738 0.099 0.000 0.907 146 Q HN 0.605 nan 8.270 nan 0.000 0.439 147 W N 1.486 122.780 121.300 -0.010 0.000 2.380 147 W HA -0.161 4.521 4.660 0.037 0.000 0.317 147 W C 1.588 178.076 176.519 -0.051 0.000 1.196 147 W CA 1.254 58.594 57.345 -0.008 0.000 1.307 147 W CB -0.372 29.129 29.460 0.068 0.000 1.157 147 W HN -0.008 nan 8.180 nan 0.000 0.483 148 L N 0.191 121.460 121.223 0.077 0.000 2.030 148 L HA -0.418 3.945 4.340 0.037 0.000 0.222 148 L C 2.360 179.143 176.870 -0.145 0.000 1.082 148 L CA 2.348 57.116 54.840 -0.121 0.000 0.785 148 L CB -1.805 40.182 42.059 -0.120 0.000 0.895 148 L HN 0.046 nan 8.230 nan 0.000 0.439 149 T N -0.698 113.816 114.554 -0.067 0.000 2.653 149 T HA -0.250 4.123 4.350 0.037 0.000 0.268 149 T C 1.721 176.244 174.700 -0.294 0.000 1.035 149 T CA 1.960 63.980 62.100 -0.134 0.000 1.154 149 T CB -0.300 68.497 68.868 -0.118 0.000 0.862 149 T HN 0.477 nan 8.240 nan 0.000 0.441 150 E N 0.205 120.229 120.200 -0.294 0.000 2.152 150 E HA -0.033 4.340 4.350 0.037 0.000 0.192 150 E C 2.583 178.953 176.600 -0.382 0.000 0.983 150 E CA 0.450 56.656 56.400 -0.324 0.000 0.818 150 E CB 0.030 29.560 29.700 -0.284 0.000 0.758 150 E HN 0.225 nan 8.360 nan 0.000 0.467 151 R N 0.246 120.445 120.500 -0.502 0.000 2.153 151 R HA -0.012 4.350 4.340 0.037 0.000 0.218 151 R C 2.059 178.155 176.300 -0.340 0.000 1.072 151 R CA 0.473 56.274 56.100 -0.499 0.000 0.990 151 R CB -0.284 29.587 30.300 -0.715 0.000 0.889 151 R HN 0.158 nan 8.270 nan 0.000 0.452 152 L N 0.447 121.504 121.223 -0.276 0.000 2.109 152 L HA -0.040 4.322 4.340 0.037 0.000 0.207 152 L C 1.993 178.715 176.870 -0.247 0.000 1.086 152 L CA 1.787 56.511 54.840 -0.193 0.000 0.760 152 L CB -1.117 40.953 42.059 0.017 0.000 0.910 152 L HN 0.100 nan 8.230 nan 0.000 0.437 153 T N -1.286 113.088 114.554 -0.301 0.000 2.985 153 T HA -0.089 4.283 4.350 0.037 0.000 0.266 153 T C 1.702 176.258 174.700 -0.240 0.000 1.076 153 T CA 0.776 62.694 62.100 -0.303 0.000 1.135 153 T CB 0.041 68.690 68.868 -0.364 0.000 0.890 153 T HN 0.370 nan 8.240 nan 0.000 0.480 154 E N 1.448 121.503 120.200 -0.242 0.000 2.072 154 E HA -0.044 4.329 4.350 0.037 0.000 0.191 154 E C 1.719 178.192 176.600 -0.211 0.000 0.985 154 E CA 0.713 56.993 56.400 -0.201 0.000 0.801 154 E CB -0.078 29.506 29.700 -0.192 0.000 0.750 154 E HN 0.380 nan 8.360 nan 0.000 0.452 155 R N 0.552 120.875 120.500 -0.295 0.000 2.535 155 R HA 0.091 4.453 4.340 0.037 0.000 0.233 155 R C 0.777 176.878 176.300 -0.332 0.000 1.202 155 R CA 0.391 56.237 56.100 -0.423 0.000 1.205 155 R CB -0.325 29.467 30.300 -0.847 0.000 1.153 155 R HN 0.191 nan 8.270 nan 0.000 0.512 156 G N 1.003 109.691 108.800 -0.188 0.000 2.337 156 G HA2 -0.294 3.688 3.960 0.037 0.000 0.290 156 G HA3 -0.294 3.688 3.960 0.037 0.000 0.290 156 G C 0.283 175.141 174.900 -0.070 0.000 1.003 156 G CA 0.350 45.387 45.100 -0.105 0.000 0.825 156 G HN 0.242 nan 8.290 nan 0.000 0.509 157 V N -0.001 119.849 119.914 -0.107 0.000 2.432 157 V HA 0.320 4.462 4.120 0.037 0.000 0.271 157 V C 0.764 176.914 176.094 0.094 0.000 1.046 157 V CA -0.114 62.197 62.300 0.018 0.000 0.945 157 V CB 1.318 33.161 31.823 0.035 0.000 0.992 157 V HN 0.361 nan 8.190 nan 0.000 0.471 158 K N 4.126 124.623 120.400 0.162 0.000 2.143 158 K HA 0.576 4.919 4.320 0.037 0.000 0.272 158 K C -0.954 175.837 176.600 0.320 0.000 1.001 158 K CA -0.353 56.008 56.287 0.124 0.000 0.915 158 K CB 1.049 33.577 32.500 0.046 0.000 1.047 158 K HN 0.384 nan 8.250 nan 0.000 0.458 159 F N 1.941 121.667 119.950 -0.373 0.000 2.483 159 F HA 0.559 5.108 4.527 0.037 0.000 0.329 159 F C -0.347 174.997 175.800 -0.761 0.000 1.064 159 F CA -0.990 56.855 58.000 -0.260 0.000 0.986 159 F CB 0.844 39.629 39.000 -0.359 0.000 1.218 159 F HN 0.313 nan 8.300 nan 0.000 0.484 160 F N 0.540 120.711 119.950 0.369 0.000 2.628 160 F HA 0.293 4.842 4.527 0.038 0.000 0.309 160 F C -0.509 175.478 175.800 0.311 0.000 1.108 160 F CA -0.960 57.165 58.000 0.208 0.000 0.971 160 F CB 1.711 40.731 39.000 0.033 0.000 1.279 160 F HN 0.180 nan 8.300 nan 0.000 0.441 161 Q N 3.908 123.951 119.800 0.406 0.000 2.368 161 Q HA 0.613 4.975 4.340 0.037 0.000 0.256 161 Q C -1.164 174.903 176.000 0.111 0.000 0.980 161 Q CA -0.329 55.687 55.803 0.356 0.000 0.887 161 Q CB 1.278 30.217 28.738 0.336 0.000 1.221 161 Q HN 0.867 nan 8.270 nan 0.000 0.458 162 R N 2.349 122.851 120.500 0.003 0.000 2.680 162 R HA 0.424 4.787 4.340 0.037 0.000 0.269 162 R C -1.152 175.092 176.300 -0.094 0.000 1.026 162 R CA -0.910 55.136 56.100 -0.091 0.000 0.889 162 R CB 1.499 31.663 30.300 -0.227 0.000 1.241 162 R HN 0.230 nan 8.270 nan 0.000 0.463 163 K N 1.033 121.373 120.400 -0.099 0.000 2.258 163 K HA 0.316 4.659 4.320 0.037 0.000 0.284 163 K C -0.712 175.837 176.600 -0.085 0.000 1.051 163 K CA -0.342 55.880 56.287 -0.108 0.000 0.923 163 K CB 1.480 33.912 32.500 -0.114 0.000 1.046 163 K HN 0.238 nan 8.250 nan 0.000 0.474 164 V N 4.509 124.387 119.914 -0.060 0.000 2.461 164 V HA 0.031 4.173 4.120 0.037 0.000 0.275 164 V C 0.918 176.962 176.094 -0.084 0.000 1.047 164 V CA -0.178 62.104 62.300 -0.030 0.000 0.955 164 V CB 1.357 33.209 31.823 0.048 0.000 0.988 164 V HN 0.801 nan 8.190 nan 0.000 0.471 165 E N 2.526 122.677 120.200 -0.081 0.000 2.358 165 E HA 0.043 4.415 4.350 0.037 0.000 0.195 165 E C 0.684 177.198 176.600 -0.143 0.000 1.010 165 E CA 0.677 57.016 56.400 -0.102 0.000 0.856 165 E CB 0.474 30.130 29.700 -0.073 0.000 0.795 165 E HN 0.807 nan 8.360 nan 0.000 0.504 166 S N -1.453 114.147 115.700 -0.166 0.000 2.714 166 S HA 0.128 4.621 4.470 0.037 0.000 0.297 166 S C -0.008 174.536 174.600 -0.093 0.000 0.993 166 S CA -0.719 57.363 58.200 -0.196 0.000 0.844 166 S CB -0.526 62.624 63.200 -0.083 0.000 1.043 166 S HN -0.142 nan 8.310 nan 0.000 0.457 167 F N 1.869 121.838 119.950 0.032 0.000 2.171 167 F HA 0.076 4.626 4.527 0.037 0.000 0.300 167 F C 2.315 178.125 175.800 0.017 0.000 1.090 167 F CA 1.565 59.580 58.000 0.025 0.000 1.293 167 F CB -0.930 38.087 39.000 0.030 0.000 1.013 167 F HN 0.684 nan 8.300 nan 0.000 0.486 168 E N 0.281 120.598 120.200 0.194 0.000 2.085 168 E HA -0.225 4.147 4.350 0.037 0.000 0.194 168 E C 2.077 178.724 176.600 0.078 0.000 0.994 168 E CA 1.360 57.825 56.400 0.107 0.000 0.801 168 E CB -0.505 29.240 29.700 0.074 0.000 0.743 168 E HN 0.465 nan 8.360 nan 0.000 0.453 169 E N 0.283 120.522 120.200 0.066 0.000 2.068 169 E HA -0.255 4.117 4.350 0.037 0.000 0.207 169 E C 1.934 178.579 176.600 0.076 0.000 1.032 169 E CA 2.034 58.465 56.400 0.051 0.000 0.839 169 E CB 0.017 29.739 29.700 0.037 0.000 0.758 169 E HN 0.133 nan 8.360 nan 0.000 0.457 170 V N 0.838 120.820 119.914 0.114 0.000 2.358 170 V HA -0.214 3.928 4.120 0.037 0.000 0.246 170 V C 2.404 178.539 176.094 0.067 0.000 1.047 170 V CA 1.680 64.050 62.300 0.118 0.000 1.035 170 V CB -0.785 31.125 31.823 0.145 0.000 0.658 170 V HN 0.434 nan 8.190 nan 0.000 0.452 171 A N 0.028 122.890 122.820 0.070 0.000 1.972 171 A HA -0.207 4.135 4.320 0.037 0.000 0.219 171 A C 2.391 179.992 177.584 0.029 0.000 1.169 171 A CA 1.668 53.727 52.037 0.037 0.000 0.635 171 A CB -0.466 18.555 19.000 0.036 0.000 0.810 171 A HN 0.507 nan 8.150 nan 0.000 0.446 172 R N -0.478 120.043 120.500 0.035 0.000 2.115 172 R HA -0.061 4.302 4.340 0.037 0.000 0.226 172 R C 1.898 178.210 176.300 0.020 0.000 1.100 172 R CA 1.231 57.345 56.100 0.024 0.000 0.980 172 R CB -0.206 30.107 30.300 0.022 0.000 0.875 172 R HN 0.655 nan 8.270 nan 0.000 0.445 173 E N -0.519 119.698 120.200 0.028 0.000 2.204 173 E HA -0.074 4.298 4.350 0.037 0.000 0.194 173 E C 0.646 177.255 176.600 0.015 0.000 0.989 173 E CA 0.895 57.310 56.400 0.024 0.000 0.824 173 E CB 0.204 29.933 29.700 0.048 0.000 0.756 173 E HN 0.536 nan 8.360 nan 0.000 0.477 174 G N 0.645 109.452 108.800 0.012 0.000 2.189 174 G HA2 -0.094 3.888 3.960 0.037 0.000 0.113 174 G HA3 -0.094 3.888 3.960 0.037 0.000 0.113 174 G C 0.016 174.912 174.900 -0.007 0.000 1.038 174 G CA -0.216 44.886 45.100 0.003 0.000 0.704 174 G HN 0.393 nan 8.290 nan 0.000 0.490 175 A N -0.065 122.746 122.820 -0.016 0.000 2.511 175 A HA 0.539 4.881 4.320 0.037 0.000 0.242 175 A C 1.133 178.703 177.584 -0.024 0.000 1.069 175 A CA 0.863 52.880 52.037 -0.033 0.000 0.763 175 A CB 0.366 19.331 19.000 -0.058 0.000 1.001 175 A HN 0.231 nan 8.150 nan 0.000 0.498 176 D N 0.391 120.780 120.400 -0.019 0.000 2.338 176 D HA 0.143 4.806 4.640 0.037 0.000 0.208 176 D C -0.083 176.197 176.300 -0.033 0.000 0.997 176 D CA 1.160 55.145 54.000 -0.024 0.000 0.880 176 D CB 0.461 41.249 40.800 -0.020 0.000 0.980 176 D HN 0.266 nan 8.370 nan 0.000 0.509 177 V N 1.550 121.456 119.914 -0.014 0.000 2.686 177 V HA 0.417 4.560 4.120 0.037 0.000 0.306 177 V C -0.470 175.597 176.094 -0.045 0.000 1.065 177 V CA -0.771 61.524 62.300 -0.008 0.000 0.894 177 V CB 2.615 34.510 31.823 0.119 0.000 1.004 177 V HN -0.145 nan 8.190 nan 0.000 0.424 178 I N 3.915 124.422 120.570 -0.105 0.000 2.465 178 I HA 0.594 4.786 4.170 0.037 0.000 0.291 178 I C -0.715 175.297 176.117 -0.175 0.000 1.014 178 I CA -0.857 60.356 61.300 -0.144 0.000 1.093 178 I CB 2.281 40.162 38.000 -0.198 0.000 1.267 178 I HN 0.329 nan 8.210 nan 0.000 0.431 179 V N 5.555 125.392 119.914 -0.127 0.000 2.378 179 V HA 0.277 4.419 4.120 0.037 0.000 0.288 179 V C -0.004 176.066 176.094 -0.040 0.000 1.016 179 V CA -0.703 61.532 62.300 -0.109 0.000 0.840 179 V CB 1.411 33.180 31.823 -0.089 0.000 0.994 179 V HN 0.742 nan 8.190 nan 0.000 0.431 180 N N 4.110 122.798 118.700 -0.019 0.000 2.521 180 N HA 0.190 4.953 4.740 0.037 0.000 0.236 180 N C -0.555 175.110 175.510 0.259 0.000 1.067 180 N CA -0.435 52.730 53.050 0.191 0.000 0.939 180 N CB 0.584 39.259 38.487 0.313 0.000 1.201 180 N HN 0.713 nan 8.380 nan 0.000 0.511 181 C N 3.008 122.424 119.300 0.194 0.000 2.683 181 C HA 0.193 4.675 4.460 0.037 0.000 0.371 181 C C 1.544 176.664 174.990 0.216 0.000 1.330 181 C CA -0.684 58.458 59.018 0.207 0.000 1.664 181 C CB -1.451 26.348 27.740 0.098 0.000 2.051 181 C HN 0.685 nan 8.230 nan 0.000 0.544 182 T N -1.913 112.806 114.554 0.275 0.000 3.206 182 T HA 0.386 4.758 4.350 0.037 0.000 0.253 182 T C 1.460 176.331 174.700 0.286 0.000 1.042 182 T CA 0.533 62.768 62.100 0.224 0.000 0.931 182 T CB 0.120 69.092 68.868 0.173 0.000 1.029 182 T HN 0.862 nan 8.240 nan 0.000 0.564 183 G N 1.886 110.853 108.800 0.277 0.000 2.684 183 G HA2 -0.387 3.595 3.960 0.037 0.000 0.342 183 G HA3 -0.387 3.595 3.960 0.037 0.000 0.342 183 G C 1.081 176.034 174.900 0.088 0.000 1.316 183 G CA 0.676 45.916 45.100 0.235 0.000 0.994 183 G HN 0.744 nan 8.290 nan 0.000 0.541 184 V N 0.462 120.313 119.914 -0.105 0.000 3.078 184 V HA 0.059 4.201 4.120 0.037 0.000 0.265 184 V C 1.813 177.771 176.094 -0.227 0.000 1.122 184 V CA 2.192 64.294 62.300 -0.330 0.000 1.141 184 V CB -0.455 30.961 31.823 -0.678 0.000 0.735 184 V HN 0.592 nan 8.190 nan 0.000 0.498 185 W N -0.832 120.511 121.300 0.072 0.000 3.278 185 W HA 0.340 5.022 4.660 0.037 0.000 0.308 185 W C 2.212 178.680 176.519 -0.085 0.000 1.253 185 W CA 0.287 57.657 57.345 0.041 0.000 1.759 185 W CB -0.423 29.058 29.460 0.035 0.000 1.093 185 W HN 0.424 nan 8.180 nan 0.000 0.648 186 A N 0.953 123.745 122.820 -0.047 0.000 2.093 186 A HA -0.172 4.170 4.320 0.037 0.000 0.222 186 A C 2.329 179.830 177.584 -0.138 0.000 1.162 186 A CA 2.203 54.096 52.037 -0.241 0.000 0.655 186 A CB -1.106 17.259 19.000 -1.058 0.000 0.805 186 A HN 0.262 nan 8.150 nan 0.000 0.461 187 G N -0.689 108.066 108.800 -0.076 0.000 2.402 187 G HA2 0.034 4.017 3.960 0.037 0.000 0.216 187 G HA3 0.034 4.017 3.960 0.037 0.000 0.216 187 G C 1.699 176.569 174.900 -0.050 0.000 1.162 187 G CA 1.145 46.222 45.100 -0.038 0.000 0.777 187 G HN 0.893 nan 8.290 nan 0.000 0.539 188 A N -0.008 122.783 122.820 -0.048 0.000 2.084 188 A HA 0.059 4.401 4.320 0.037 0.000 0.221 188 A C 2.298 179.801 177.584 -0.135 0.000 1.161 188 A CA 1.341 53.330 52.037 -0.081 0.000 0.653 188 A CB -0.212 18.754 19.000 -0.056 0.000 0.802 188 A HN 0.408 nan 8.150 nan 0.000 0.457 189 L N -2.773 118.345 121.223 -0.176 0.000 2.433 189 L HA 0.185 4.547 4.340 0.037 0.000 0.200 189 L C 1.164 177.875 176.870 -0.265 0.000 1.059 189 L CA 0.376 54.986 54.840 -0.383 0.000 0.835 189 L CB 0.183 41.809 42.059 -0.721 0.000 1.076 189 L HN 0.539 nan 8.230 nan 0.000 0.481 190 Q N 0.686 120.467 119.800 -0.032 0.000 2.285 190 Q HA 0.239 4.601 4.340 0.037 0.000 0.269 190 Q C -0.664 175.377 176.000 0.069 0.000 1.030 190 Q CA -0.663 55.206 55.803 0.110 0.000 0.788 190 Q CB 2.269 31.210 28.738 0.338 0.000 1.266 190 Q HN 0.070 nan 8.270 nan 0.000 0.438 191 R N 2.578 123.105 120.500 0.045 0.000 2.583 191 R HA -0.074 4.288 4.340 0.037 0.000 0.274 191 R C -1.043 175.287 176.300 0.050 0.000 0.998 191 R CA 0.934 57.053 56.100 0.032 0.000 1.081 191 R CB 0.434 30.750 30.300 0.026 0.000 0.940 191 R HN 0.580 nan 8.270 nan 0.000 0.413 192 D N 5.979 126.406 120.400 0.046 0.000 2.517 192 D HA 0.189 4.852 4.640 0.037 0.000 0.263 192 D C -1.819 174.523 176.300 0.069 0.000 1.233 192 D CA -1.715 52.327 54.000 0.071 0.000 0.849 192 D CB 1.399 42.259 40.800 0.101 0.000 1.261 192 D HN 0.393 nan 8.370 nan 0.000 0.516 193 P HA -0.107 nan 4.420 nan 0.000 0.225 193 P C 1.187 178.526 177.300 0.066 0.000 1.141 193 P CA 0.582 63.716 63.100 0.057 0.000 0.774 193 P CB 0.579 32.307 31.700 0.047 0.000 0.760 194 L N -2.184 119.086 121.223 0.079 0.000 2.693 194 L HA 0.197 4.560 4.340 0.037 0.000 0.235 194 L C 0.852 177.784 176.870 0.102 0.000 1.127 194 L CA -0.466 54.426 54.840 0.085 0.000 0.914 194 L CB 0.229 42.338 42.059 0.083 0.000 1.193 194 L HN -0.037 nan 8.230 nan 0.000 0.502 195 L N 0.749 122.036 121.223 0.106 0.000 2.292 195 L HA 0.392 4.755 4.340 0.037 0.000 0.284 195 L C -0.508 176.389 176.870 0.044 0.000 1.065 195 L CA 0.451 55.345 54.840 0.092 0.000 0.806 195 L CB 1.155 43.264 42.059 0.082 0.000 1.175 195 L HN 0.045 nan 8.230 nan 0.000 0.431 196 Q N 5.866 125.655 119.800 -0.019 0.000 2.379 196 Q HA 0.543 4.905 4.340 0.037 0.000 0.278 196 Q C -2.618 173.177 176.000 -0.343 0.000 1.068 196 Q CA -1.899 53.823 55.803 -0.134 0.000 0.816 196 Q CB 2.989 31.679 28.738 -0.081 0.000 1.387 196 Q HN 0.443 nan 8.270 nan 0.000 0.413 197 P HA 0.161 nan 4.420 nan 0.000 0.277 197 P C -0.782 176.198 177.300 -0.535 0.000 1.240 197 P CA -0.208 62.367 63.100 -0.874 0.000 0.798 197 P CB 0.931 31.546 31.700 -1.809 0.000 0.979 198 G N 2.260 110.858 108.800 -0.338 0.000 2.866 198 G HA2 0.273 4.256 3.960 0.037 0.000 0.318 198 G HA3 0.273 4.256 3.960 0.037 0.000 0.318 198 G C -0.239 174.485 174.900 -0.293 0.000 1.336 198 G CA -0.593 44.233 45.100 -0.455 0.000 1.067 198 G HN 0.427 nan 8.290 nan 0.000 0.515 199 R N 1.915 122.255 120.500 -0.267 0.000 2.421 199 R HA 0.370 4.733 4.340 0.037 0.000 0.305 199 R C 0.600 176.849 176.300 -0.085 0.000 1.039 199 R CA 0.192 56.264 56.100 -0.047 0.000 1.003 199 R CB 0.445 30.757 30.300 0.020 0.000 0.959 199 R HN 0.478 nan 8.270 nan 0.000 0.427 200 G N 2.505 111.270 108.800 -0.059 0.000 2.441 200 G HA2 0.311 4.293 3.960 0.037 0.000 0.334 200 G HA3 0.311 4.293 3.960 0.037 0.000 0.334 200 G C -1.400 173.474 174.900 -0.043 0.000 1.161 200 G CA -0.432 44.663 45.100 -0.008 0.000 0.935 200 G HN 0.586 nan 8.290 nan 0.000 0.488 201 Q N -0.736 119.059 119.800 -0.008 0.000 2.423 201 Q HA 0.686 5.048 4.340 0.037 0.000 0.278 201 Q C -1.212 174.782 176.000 -0.010 0.000 1.097 201 Q CA -0.846 54.947 55.803 -0.016 0.000 0.809 201 Q CB 2.423 31.160 28.738 -0.003 0.000 1.391 201 Q HN 0.701 nan 8.270 nan 0.000 0.428 202 I N -0.555 120.016 120.570 0.002 0.000 2.913 202 I HA 0.566 4.758 4.170 0.037 0.000 0.302 202 I C -0.865 175.266 176.117 0.023 0.000 1.246 202 I CA -1.185 60.117 61.300 0.003 0.000 1.010 202 I CB 2.141 40.169 38.000 0.047 0.000 1.259 202 I HN 0.707 nan 8.210 nan 0.000 0.434 203 M N 1.621 121.235 119.600 0.024 0.000 2.644 203 M HA 0.705 5.208 4.480 0.037 0.000 0.316 203 M C -1.309 175.026 176.300 0.058 0.000 1.200 203 M CA -0.577 54.750 55.300 0.045 0.000 0.944 203 M CB 2.042 34.667 32.600 0.042 0.000 1.691 203 M HN 0.539 nan 8.290 nan 0.000 0.471 204 K N 1.519 121.953 120.400 0.056 0.000 2.292 204 K HA 0.757 5.100 4.320 0.037 0.000 0.257 204 K C -1.465 175.168 176.600 0.055 0.000 0.940 204 K CA -0.604 55.716 56.287 0.055 0.000 0.811 204 K CB 2.599 35.127 32.500 0.046 0.000 1.120 204 K HN 0.560 nan 8.250 nan 0.000 0.428 205 V N 1.346 121.295 119.914 0.058 0.000 2.962 205 V HA 0.201 4.344 4.120 0.037 0.000 0.313 205 V C -1.129 174.981 176.094 0.027 0.000 1.099 205 V CA -0.854 61.488 62.300 0.071 0.000 0.971 205 V CB 2.263 34.168 31.823 0.137 0.000 1.028 205 V HN 0.730 nan 8.190 nan 0.000 0.430 206 D N 3.113 123.531 120.400 0.030 0.000 2.422 206 D HA 0.525 5.188 4.640 0.037 0.000 0.227 206 D C -0.135 176.110 176.300 -0.092 0.000 1.190 206 D CA 0.071 54.066 54.000 -0.009 0.000 0.905 206 D CB 1.028 41.848 40.800 0.033 0.000 1.034 206 D HN 0.731 nan 8.370 nan 0.000 0.507 207 A N 5.278 127.920 122.820 -0.297 0.000 3.082 207 A HA 0.380 4.722 4.320 0.037 0.000 0.328 207 A C -2.073 174.969 177.584 -0.903 0.000 1.089 207 A CA -0.913 50.586 52.037 -0.896 0.000 0.802 207 A CB 1.190 19.660 19.000 -0.884 0.000 1.138 207 A HN 0.368 nan 8.150 nan 0.000 0.474 208 P HA -0.002 nan 4.420 nan 0.000 0.249 208 P C 0.710 177.909 177.300 -0.170 0.000 1.229 208 P CA 0.233 63.186 63.100 -0.246 0.000 0.788 208 P CB -0.318 31.351 31.700 -0.052 0.000 1.072 209 W N -1.328 119.992 121.300 0.033 0.000 2.863 209 W HA 0.278 4.956 4.660 0.031 0.000 0.258 209 W C 0.587 177.134 176.519 0.047 0.000 1.298 209 W CA -0.230 57.135 57.345 0.033 0.000 1.451 209 W CB -1.117 28.364 29.460 0.035 0.000 1.107 209 W HN -0.330 nan 8.180 nan 0.000 0.641 210 M N 3.254 122.504 119.600 -0.584 0.000 2.522 210 M HA 0.053 4.556 4.480 0.037 0.000 0.333 210 M C 0.571 176.821 176.300 -0.084 0.000 1.632 210 M CA 0.789 55.973 55.300 -0.195 0.000 1.293 210 M CB 0.239 32.695 32.600 -0.240 0.000 1.857 210 M HN 0.130 nan 8.290 nan 0.000 0.456 211 K N 1.746 122.125 120.400 -0.035 0.000 2.358 211 K HA 0.157 4.500 4.320 0.037 0.000 0.197 211 K C -0.076 176.346 176.600 -0.297 0.000 1.025 211 K CA 0.309 56.498 56.287 -0.164 0.000 1.104 211 K CB 0.352 32.722 32.500 -0.217 0.000 0.855 211 K HN 0.631 nan 8.250 nan 0.000 0.531 212 H N 0.098 119.228 119.070 0.101 0.000 2.573 212 H HA 0.308 4.886 4.556 0.036 0.000 0.351 212 H C -0.325 175.031 175.328 0.048 0.000 1.163 212 H CA -1.031 55.033 56.048 0.028 0.000 1.205 212 H CB 0.932 30.775 29.762 0.135 0.000 1.605 212 H HN -0.077 nan 8.280 nan 0.000 0.525 213 F N 0.154 120.198 119.950 0.157 0.000 2.375 213 F HA 0.588 5.136 4.527 0.036 0.000 0.333 213 F C -0.692 175.181 175.800 0.121 0.000 1.104 213 F CA -1.024 57.031 58.000 0.091 0.000 1.149 213 F CB 0.313 39.317 39.000 0.006 0.000 1.190 213 F HN 0.251 nan 8.300 nan 0.000 0.533 214 I N 3.911 124.670 120.570 0.315 0.000 2.468 214 I HA 0.310 4.502 4.170 0.037 0.000 0.285 214 I C -1.341 174.827 176.117 0.085 0.000 1.039 214 I CA -0.572 60.810 61.300 0.137 0.000 1.074 214 I CB 1.762 39.755 38.000 -0.012 0.000 1.228 214 I HN 0.483 nan 8.210 nan 0.000 0.436 215 L N 6.018 127.239 121.223 -0.004 0.000 2.313 215 L HA 0.557 4.919 4.340 0.037 0.000 0.283 215 L C 0.431 176.978 176.870 -0.539 0.000 1.013 215 L CA -0.165 54.570 54.840 -0.174 0.000 0.816 215 L CB 1.987 43.971 42.059 -0.124 0.000 1.236 215 L HN 0.631 nan 8.230 nan 0.000 0.419 216 T N -0.566 113.629 114.554 -0.600 0.000 2.929 216 T HA 0.636 5.009 4.350 0.037 0.000 0.284 216 T C -0.348 173.836 174.700 -0.861 0.000 1.014 216 T CA -0.686 60.925 62.100 -0.814 0.000 1.051 216 T CB 1.108 69.647 68.868 -0.548 0.000 1.028 216 T HN 0.439 nan 8.240 nan 0.000 0.485 217 H N 0.909 119.801 119.070 -0.297 0.000 2.821 217 H HA 0.666 5.245 4.556 0.039 0.000 0.373 217 H C -1.266 174.161 175.328 0.164 0.000 1.165 217 H CA -0.603 55.427 56.048 -0.030 0.000 1.154 217 H CB 2.350 32.149 29.762 0.062 0.000 1.765 217 H HN 0.798 nan 8.280 nan 0.000 0.549 218 D N 1.776 122.373 120.400 0.329 0.000 2.937 218 D HA 0.117 4.780 4.640 0.037 0.000 0.215 218 D C -2.217 174.212 176.300 0.214 0.000 1.274 218 D CA -1.620 52.602 54.000 0.370 0.000 0.869 218 D CB 2.748 43.775 40.800 0.377 0.000 1.675 218 D HN 0.162 nan 8.370 nan 0.000 0.538 219 P HA -0.025 nan 4.420 nan 0.000 0.218 219 P C 0.661 177.992 177.300 0.051 0.000 1.152 219 P CA 0.985 64.136 63.100 0.085 0.000 0.826 219 P CB 0.808 32.545 31.700 0.063 0.000 0.790 220 E N 0.256 120.485 120.200 0.047 0.000 2.028 220 E HA -0.117 4.255 4.350 0.037 0.000 0.190 220 E C 2.313 178.944 176.600 0.052 0.000 0.984 220 E CA 0.682 57.103 56.400 0.034 0.000 0.800 220 E CB -0.441 29.268 29.700 0.016 0.000 0.758 220 E HN 0.050 nan 8.360 nan 0.000 0.448 221 R N 0.764 121.307 120.500 0.071 0.000 2.136 221 R HA -0.089 4.274 4.340 0.037 0.000 0.242 221 R C 1.331 177.678 176.300 0.078 0.000 1.131 221 R CA 1.509 57.661 56.100 0.087 0.000 0.937 221 R CB -1.401 28.962 30.300 0.105 0.000 0.863 221 R HN 0.337 nan 8.270 nan 0.000 0.435 222 G N 0.189 109.017 108.800 0.046 0.000 2.603 222 G HA2 -0.186 3.797 3.960 0.037 0.000 0.686 222 G HA3 -0.186 3.797 3.960 0.037 0.000 0.686 222 G C -0.715 174.117 174.900 -0.112 0.000 1.286 222 G CA -0.405 44.676 45.100 -0.032 0.000 0.871 222 G HN 0.232 nan 8.290 nan 0.000 0.568 223 I N 1.019 121.395 120.570 -0.323 0.000 2.821 223 I HA 0.297 4.489 4.170 0.037 0.000 0.294 223 I C 1.215 177.055 176.117 -0.463 0.000 1.210 223 I CA 0.418 61.375 61.300 -0.572 0.000 1.430 223 I CB -1.226 36.212 38.000 -0.937 0.000 1.356 223 I HN 1.121 nan 8.210 nan 0.000 0.563 224 Y N 3.219 123.500 120.300 -0.031 0.000 4.490 224 Y HA -0.267 4.305 4.550 0.037 0.000 0.233 224 Y C 0.992 177.016 175.900 0.206 0.000 1.101 224 Y CA 0.823 59.011 58.100 0.146 0.000 2.010 224 Y CB -2.412 36.161 38.460 0.189 0.000 1.622 224 Y HN 0.726 nan 8.280 nan 0.000 0.675 225 N N 0.406 119.247 118.700 0.234 0.000 2.416 225 N HA 0.344 5.107 4.740 0.037 0.000 0.267 225 N C -0.685 174.906 175.510 0.135 0.000 1.294 225 N CA 0.502 53.679 53.050 0.213 0.000 0.891 225 N CB 0.507 39.122 38.487 0.213 0.000 1.238 225 N HN 0.336 nan 8.380 nan 0.000 0.508 226 S N -1.803 113.965 115.700 0.112 0.000 2.570 226 S HA 0.634 5.126 4.470 0.037 0.000 0.270 226 S C -3.100 171.515 174.600 0.024 0.000 1.149 226 S CA -1.365 56.876 58.200 0.068 0.000 0.837 226 S CB 1.664 64.915 63.200 0.084 0.000 1.124 226 S HN -0.142 nan 8.310 nan 0.000 0.465 227 P HA 0.182 nan 4.420 nan 0.000 0.260 227 P C -1.113 176.180 177.300 -0.011 0.000 1.172 227 P CA 0.478 63.546 63.100 -0.054 0.000 0.760 227 P CB -0.380 31.303 31.700 -0.029 0.000 0.773 228 Y N 1.871 122.148 120.300 -0.039 0.000 2.576 228 Y HA 0.816 5.389 4.550 0.039 0.000 0.346 228 Y C -0.990 174.912 175.900 0.003 0.000 1.018 228 Y CA -1.801 56.273 58.100 -0.044 0.000 1.050 228 Y CB 1.272 39.717 38.460 -0.026 0.000 1.280 228 Y HN 0.124 nan 8.280 nan 0.000 0.474 229 I N 4.024 124.774 120.570 0.301 0.000 2.468 229 I HA 0.413 4.605 4.170 0.037 0.000 0.285 229 I C -1.225 175.046 176.117 0.257 0.000 1.039 229 I CA -0.587 60.846 61.300 0.221 0.000 1.074 229 I CB 1.792 39.870 38.000 0.130 0.000 1.228 229 I HN 0.594 nan 8.210 nan 0.000 0.436 230 I N 7.796 128.509 120.570 0.240 0.000 2.466 230 I HA 0.336 4.528 4.170 0.037 0.000 0.279 230 I C -2.511 173.706 176.117 0.167 0.000 1.033 230 I CA -1.920 59.502 61.300 0.203 0.000 1.123 230 I CB 1.621 39.696 38.000 0.125 0.000 1.237 230 I HN 0.163 nan 8.210 nan 0.000 0.460 231 P HA 0.075 nan 4.420 nan 0.000 0.265 231 P C 0.271 177.693 177.300 0.204 0.000 1.193 231 P CA 0.190 63.366 63.100 0.127 0.000 0.765 231 P CB 0.854 32.618 31.700 0.107 0.000 0.823 232 G N 1.213 110.106 108.800 0.156 0.000 2.795 232 G HA2 0.263 4.245 3.960 0.037 0.000 0.267 232 G HA3 0.263 4.245 3.960 0.037 0.000 0.267 232 G C 0.877 175.857 174.900 0.133 0.000 1.362 232 G CA -0.302 44.943 45.100 0.242 0.000 1.048 232 G HN 0.303 nan 8.290 nan 0.000 0.547 233 T N 0.159 114.793 114.554 0.134 0.000 2.788 233 T HA -0.070 4.303 4.350 0.037 0.000 0.268 233 T C 1.980 176.652 174.700 -0.046 0.000 1.044 233 T CA 1.599 63.672 62.100 -0.044 0.000 1.139 233 T CB -0.024 68.865 68.868 0.035 0.000 0.867 233 T HN 0.392 nan 8.240 nan 0.000 0.454 234 Q N -0.089 119.713 119.800 0.004 0.000 2.404 234 Q HA 0.181 4.543 4.340 0.037 0.000 0.262 234 Q C 0.865 176.859 176.000 -0.010 0.000 0.846 234 Q CA 0.572 56.371 55.803 -0.007 0.000 0.978 234 Q CB 0.861 29.605 28.738 0.011 0.000 1.156 234 Q HN 0.590 nan 8.270 nan 0.000 0.548 235 T N -1.697 112.861 114.554 0.007 0.000 2.901 235 T HA 0.674 5.046 4.350 0.037 0.000 0.293 235 T C -0.287 174.416 174.700 0.005 0.000 1.084 235 T CA -0.727 61.374 62.100 0.002 0.000 1.008 235 T CB 2.277 71.160 68.868 0.025 0.000 1.170 235 T HN -0.170 nan 8.240 nan 0.000 0.509 236 V N 1.914 121.821 119.914 -0.013 0.000 2.394 236 V HA 0.423 4.566 4.120 0.037 0.000 0.282 236 V C 0.491 176.619 176.094 0.056 0.000 1.031 236 V CA -0.594 61.712 62.300 0.009 0.000 0.881 236 V CB 1.441 33.234 31.823 -0.050 0.000 0.982 236 V HN 1.115 nan 8.190 nan 0.000 0.451 237 T N 7.008 121.619 114.554 0.095 0.000 2.832 237 T HA 0.480 4.852 4.350 0.037 0.000 0.296 237 T C -0.425 174.360 174.700 0.140 0.000 0.968 237 T CA -0.166 62.008 62.100 0.123 0.000 1.107 237 T CB 0.393 69.356 68.868 0.159 0.000 0.916 237 T HN 0.167 nan 8.240 nan 0.000 0.517 238 L N 2.948 124.219 121.223 0.080 0.000 2.362 238 L HA 0.891 5.254 4.340 0.037 0.000 0.271 238 L C 0.638 177.411 176.870 -0.161 0.000 1.002 238 L CA -0.181 54.653 54.840 -0.009 0.000 0.818 238 L CB 1.372 43.447 42.059 0.026 0.000 1.298 238 L HN 0.904 nan 8.230 nan 0.000 0.420 239 G N 0.084 108.571 108.800 -0.521 0.000 2.494 239 G HA2 0.563 4.545 3.960 0.037 0.000 0.308 239 G HA3 0.563 4.545 3.960 0.037 0.000 0.308 239 G C -0.407 173.909 174.900 -0.973 0.000 1.263 239 G CA 0.193 44.863 45.100 -0.718 0.000 0.840 239 G HN 1.023 nan 8.290 nan 0.000 0.479 240 G N -0.859 107.538 108.800 -0.671 0.000 2.334 240 G HA2 0.260 4.242 3.960 0.037 0.000 0.222 240 G HA3 0.260 4.242 3.960 0.037 0.000 0.222 240 G C -0.586 174.322 174.900 0.013 0.000 1.077 240 G CA -0.119 44.841 45.100 -0.233 0.000 0.861 240 G HN 0.870 nan 8.290 nan 0.000 0.508 241 I N 0.794 121.409 120.570 0.074 0.000 2.447 241 I HA 0.675 4.868 4.170 0.037 0.000 0.287 241 I C -0.991 175.268 176.117 0.237 0.000 1.023 241 I CA -1.601 59.772 61.300 0.122 0.000 1.083 241 I CB 1.365 39.393 38.000 0.047 0.000 1.245 241 I HN 0.180 nan 8.210 nan 0.000 0.434 242 F N 6.640 126.655 119.950 0.107 0.000 2.831 242 F HA 0.442 4.991 4.527 0.037 0.000 0.346 242 F C -1.234 174.617 175.800 0.084 0.000 1.224 242 F CA -0.177 57.897 58.000 0.124 0.000 1.048 242 F CB 1.174 40.306 39.000 0.220 0.000 1.339 242 F HN 0.469 nan 8.300 nan 0.000 0.514 243 Q N 6.654 126.159 119.800 -0.491 0.000 2.337 243 Q HA 0.381 4.744 4.340 0.037 0.000 0.264 243 Q C -1.147 174.510 176.000 -0.571 0.000 1.007 243 Q CA -1.201 54.384 55.803 -0.364 0.000 0.727 243 Q CB 2.720 31.378 28.738 -0.133 0.000 1.256 243 Q HN 0.648 nan 8.270 nan 0.000 0.467 244 L N 2.147 123.004 121.223 -0.609 0.000 2.578 244 L HA 0.091 4.453 4.340 0.037 0.000 0.279 244 L C 1.277 178.001 176.870 -0.243 0.000 1.227 244 L CA 2.409 57.018 54.840 -0.385 0.000 0.900 244 L CB 0.072 42.075 42.059 -0.093 0.000 1.144 244 L HN 0.970 nan 8.230 nan 0.000 0.496 245 G N 2.499 111.122 108.800 -0.294 0.000 2.162 245 G HA2 -0.325 3.658 3.960 0.037 0.000 0.260 245 G HA3 -0.325 3.658 3.960 0.037 0.000 0.260 245 G C 0.334 175.076 174.900 -0.264 0.000 0.976 245 G CA 0.299 45.254 45.100 -0.242 0.000 0.655 245 G HN 0.798 nan 8.290 nan 0.000 0.533 246 N N -0.089 118.420 118.700 -0.318 0.000 2.462 246 N HA 0.420 5.182 4.740 0.037 0.000 0.242 246 N C 0.315 175.696 175.510 -0.214 0.000 1.010 246 N CA -1.083 51.868 53.050 -0.166 0.000 0.939 246 N CB 0.234 38.680 38.487 -0.068 0.000 1.127 246 N HN 0.296 nan 8.380 nan 0.000 0.509 247 W N 1.978 123.192 121.300 -0.143 0.000 3.325 247 W HA 0.239 4.922 4.660 0.037 0.000 0.370 247 W C 0.945 177.501 176.519 0.060 0.000 1.169 247 W CA -0.530 56.629 57.345 -0.309 0.000 1.874 247 W CB 0.306 29.593 29.460 -0.288 0.000 1.076 247 W HN 0.430 nan 8.180 nan 0.000 0.684 248 S N 1.522 117.455 115.700 0.389 0.000 2.405 248 S HA 0.053 4.546 4.470 0.037 0.000 0.291 248 S C 0.206 175.072 174.600 0.443 0.000 1.137 248 S CA -0.313 58.100 58.200 0.355 0.000 1.061 248 S CB 0.239 63.561 63.200 0.202 0.000 1.001 248 S HN 0.254 nan 8.310 nan 0.000 0.507 249 E N 4.133 124.613 120.200 0.466 0.000 1.852 249 E HA 0.319 4.691 4.350 0.037 0.000 0.276 249 E C -1.046 175.616 176.600 0.104 0.000 1.163 249 E CA -0.209 56.314 56.400 0.206 0.000 1.117 249 E CB 0.047 29.908 29.700 0.268 0.000 1.124 249 E HN 0.547 nan 8.360 nan 0.000 0.458 250 L N 3.621 124.880 121.223 0.061 0.000 2.676 250 L HA 0.299 4.661 4.340 0.037 0.000 0.262 250 L C -1.511 175.376 176.870 0.028 0.000 0.932 250 L CA -0.717 54.153 54.840 0.051 0.000 0.932 250 L CB 1.540 43.644 42.059 0.075 0.000 1.355 250 L HN 0.147 nan 8.230 nan 0.000 0.421 251 N N 3.792 122.502 118.700 0.017 0.000 2.458 251 N HA 0.197 4.960 4.740 0.037 0.000 0.258 251 N C -0.607 174.918 175.510 0.024 0.000 1.219 251 N CA 0.204 53.265 53.050 0.019 0.000 0.902 251 N CB 0.574 39.071 38.487 0.015 0.000 1.076 251 N HN 0.705 nan 8.380 nan 0.000 0.455 252 N N 1.853 120.574 118.700 0.036 0.000 2.238 252 N HA 0.180 4.943 4.740 0.037 0.000 0.302 252 N C 0.665 176.206 175.510 0.051 0.000 1.072 252 N CA -0.531 52.541 53.050 0.038 0.000 0.792 252 N CB 1.634 40.148 38.487 0.045 0.000 1.425 252 N HN 0.260 nan 8.380 nan 0.000 0.478 253 I N 2.963 123.551 120.570 0.031 0.000 2.202 253 I HA -0.217 3.975 4.170 0.037 0.000 0.242 253 I C 2.179 178.352 176.117 0.093 0.000 1.091 253 I CA 1.597 62.914 61.300 0.029 0.000 1.368 253 I CB -0.154 37.837 38.000 -0.013 0.000 1.058 253 I HN 0.591 nan 8.210 nan 0.000 0.410 254 Q N 0.542 120.388 119.800 0.076 0.000 2.030 254 Q HA -0.219 4.143 4.340 0.037 0.000 0.204 254 Q C 1.930 177.992 176.000 0.103 0.000 0.986 254 Q CA 1.963 57.818 55.803 0.087 0.000 0.843 254 Q CB -1.121 27.655 28.738 0.064 0.000 0.904 254 Q HN 0.521 nan 8.270 nan 0.000 0.420 255 D N 0.391 120.846 120.400 0.090 0.000 2.126 255 D HA -0.213 4.449 4.640 0.037 0.000 0.190 255 D C 1.910 178.276 176.300 0.110 0.000 1.001 255 D CA 1.859 55.908 54.000 0.083 0.000 0.841 255 D CB -0.733 40.104 40.800 0.061 0.000 0.949 255 D HN 0.531 nan 8.370 nan 0.000 0.446 256 H N 1.059 120.151 119.070 0.037 0.000 2.289 256 H HA -0.161 4.414 4.556 0.032 0.000 0.294 256 H C 1.717 177.107 175.328 0.104 0.000 1.095 256 H CA 2.386 58.461 56.048 0.045 0.000 1.256 256 H CB -0.008 29.756 29.762 0.004 0.000 1.359 256 H HN -0.011 nan 8.280 nan 0.000 0.487 257 N N -0.539 118.308 118.700 0.244 0.000 2.120 257 N HA -0.119 4.643 4.740 0.037 0.000 0.188 257 N C 1.924 177.523 175.510 0.148 0.000 1.024 257 N CA 1.763 54.946 53.050 0.222 0.000 0.852 257 N CB -0.756 37.854 38.487 0.206 0.000 1.003 257 N HN 0.428 nan 8.380 nan 0.000 0.424 258 T N 1.422 116.037 114.554 0.101 0.000 2.867 258 T HA 0.066 4.439 4.350 0.037 0.000 0.268 258 T C 1.990 176.713 174.700 0.038 0.000 1.057 258 T CA 0.577 62.716 62.100 0.065 0.000 1.136 258 T CB -0.066 68.836 68.868 0.056 0.000 0.874 258 T HN 0.200 nan 8.240 nan 0.000 0.466 259 I N -0.451 120.136 120.570 0.028 0.000 2.286 259 I HA -0.082 4.111 4.170 0.037 0.000 0.245 259 I C 2.435 178.576 176.117 0.040 0.000 1.104 259 I CA 0.955 62.250 61.300 -0.008 0.000 1.397 259 I CB -0.337 37.638 38.000 -0.042 0.000 1.072 259 I HN 0.421 nan 8.210 nan 0.000 0.417 260 W N 2.650 123.838 121.300 -0.187 0.000 2.380 260 W HA -0.202 4.469 4.660 0.019 0.000 0.317 260 W C 2.253 178.734 176.519 -0.062 0.000 1.196 260 W CA 1.611 58.858 57.345 -0.162 0.000 1.307 260 W CB -0.056 29.262 29.460 -0.236 0.000 1.157 260 W HN 0.107 nan 8.180 nan 0.000 0.483 261 E N -0.116 120.069 120.200 -0.026 0.000 2.058 261 E HA -0.189 4.183 4.350 0.037 0.000 0.194 261 E C 2.413 178.941 176.600 -0.120 0.000 0.997 261 E CA 1.851 58.191 56.400 -0.100 0.000 0.801 261 E CB -0.960 28.753 29.700 0.020 0.000 0.746 261 E HN 0.365 nan 8.360 nan 0.000 0.450 262 G N 0.408 109.171 108.800 -0.061 0.000 2.421 262 G HA2 -0.303 3.679 3.960 0.037 0.000 0.216 262 G HA3 -0.303 3.679 3.960 0.037 0.000 0.216 262 G C 1.718 176.563 174.900 -0.092 0.000 1.171 262 G CA 1.019 46.090 45.100 -0.049 0.000 0.775 262 G HN 0.335 nan 8.290 nan 0.000 0.543 263 C N -0.064 119.153 119.300 -0.138 0.000 2.425 263 C HA -0.040 4.443 4.460 0.037 0.000 0.277 263 C C 3.139 178.005 174.990 -0.207 0.000 1.280 263 C CA 0.705 59.633 59.018 -0.149 0.000 1.744 263 C CB -1.146 26.521 27.740 -0.121 0.000 1.989 263 C HN 0.596 nan 8.230 nan 0.000 0.491 264 C N -0.484 118.595 119.300 -0.368 0.000 2.475 264 C HA -0.041 4.442 4.460 0.037 0.000 0.279 264 C C 2.853 177.733 174.990 -0.183 0.000 1.322 264 C CA 0.560 59.351 59.018 -0.378 0.000 1.734 264 C CB -1.287 26.072 27.740 -0.636 0.000 2.005 264 C HN 0.610 nan 8.230 nan 0.000 0.495 265 R N 0.807 121.223 120.500 -0.140 0.000 2.088 265 R HA -0.129 4.234 4.340 0.037 0.000 0.232 265 R C 2.274 178.577 176.300 0.005 0.000 1.136 265 R CA 1.459 57.527 56.100 -0.054 0.000 0.926 265 R CB -0.722 29.559 30.300 -0.031 0.000 0.837 265 R HN 0.458 nan 8.270 nan 0.000 0.429 266 L N 0.296 121.536 121.223 0.027 0.000 2.151 266 L HA -0.197 4.165 4.340 0.037 0.000 0.215 266 L C 0.113 177.037 176.870 0.089 0.000 1.084 266 L CA 1.634 56.521 54.840 0.079 0.000 0.764 266 L CB -0.065 42.010 42.059 0.027 0.000 0.891 266 L HN 0.308 nan 8.230 nan 0.000 0.435 267 E N -1.826 118.390 120.200 0.027 0.000 2.874 267 E HA 0.201 4.573 4.350 0.037 0.000 0.320 267 E C -2.062 174.546 176.600 0.012 0.000 1.141 267 E CA -1.612 54.819 56.400 0.053 0.000 0.774 267 E CB 0.924 30.675 29.700 0.085 0.000 1.542 267 E HN -0.077 nan 8.360 nan 0.000 0.380 268 P HA -0.112 nan 4.420 nan 0.000 0.218 268 P C 1.070 178.364 177.300 -0.009 0.000 1.148 268 P CA 1.171 64.250 63.100 -0.035 0.000 0.822 268 P CB 0.326 32.009 31.700 -0.028 0.000 0.784 269 T N -0.629 113.949 114.554 0.040 0.000 2.918 269 T HA -0.124 4.248 4.350 0.037 0.000 0.271 269 T C 1.457 176.287 174.700 0.216 0.000 1.104 269 T CA 0.846 62.993 62.100 0.079 0.000 1.114 269 T CB -0.751 68.192 68.868 0.124 0.000 0.855 269 T HN 0.139 nan 8.240 nan 0.000 0.518 270 L N -0.057 121.251 121.223 0.141 0.000 2.395 270 L HA 0.035 4.397 4.340 0.037 0.000 0.218 270 L C 2.410 179.320 176.870 0.066 0.000 1.130 270 L CA 0.865 55.774 54.840 0.115 0.000 0.826 270 L CB -0.248 41.751 42.059 -0.100 0.000 0.941 270 L HN 0.217 nan 8.230 nan 0.000 0.451 271 K N 0.360 120.768 120.400 0.013 0.000 2.152 271 K HA -0.162 4.180 4.320 0.037 0.000 0.206 271 K C 0.843 177.630 176.600 0.312 0.000 1.048 271 K CA 1.322 57.678 56.287 0.115 0.000 0.933 271 K CB -0.059 32.477 32.500 0.060 0.000 0.721 271 K HN 0.226 nan 8.250 nan 0.000 0.447 272 N N -0.070 118.780 118.700 0.250 0.000 2.327 272 N HA 0.130 4.892 4.740 0.037 0.000 0.231 272 N C -1.263 174.440 175.510 0.322 0.000 1.130 272 N CA -0.115 53.086 53.050 0.252 0.000 0.845 272 N CB 1.082 39.655 38.487 0.143 0.000 1.073 272 N HN 0.107 nan 8.380 nan 0.000 0.496 273 A N 0.519 123.588 122.820 0.415 0.000 2.290 273 A HA 0.391 4.733 4.320 0.037 0.000 0.310 273 A C 0.354 178.090 177.584 0.253 0.000 1.202 273 A CA -0.641 51.615 52.037 0.364 0.000 0.837 273 A CB 0.487 19.697 19.000 0.351 0.000 1.139 273 A HN 0.333 nan 8.150 nan 0.000 0.509 274 R N 2.421 123.020 120.500 0.165 0.000 2.522 274 R HA 0.233 4.595 4.340 0.037 0.000 0.284 274 R C -0.631 175.702 176.300 0.056 0.000 1.032 274 R CA -0.017 56.136 56.100 0.089 0.000 1.049 274 R CB -0.063 30.282 30.300 0.074 0.000 0.956 274 R HN 0.655 nan 8.270 nan 0.000 0.422 275 I N 6.059 126.624 120.570 -0.008 0.000 2.533 275 I HA -0.071 4.121 4.170 0.037 0.000 0.284 275 I C 0.959 177.078 176.117 0.003 0.000 1.109 275 I CA -0.113 61.174 61.300 -0.022 0.000 1.412 275 I CB 0.810 38.754 38.000 -0.094 0.000 1.396 275 I HN 0.663 nan 8.210 nan 0.000 0.543 276 I N 3.861 124.443 120.570 0.019 0.000 3.172 276 I HA 0.351 4.543 4.170 0.037 0.000 0.278 276 I C 1.052 177.180 176.117 0.017 0.000 1.174 276 I CA 0.547 61.859 61.300 0.020 0.000 1.445 276 I CB -0.461 37.555 38.000 0.025 0.000 1.175 276 I HN 0.759 nan 8.210 nan 0.000 0.447 277 G N 0.571 109.384 108.800 0.022 0.000 2.342 277 G HA2 0.476 4.458 3.960 0.037 0.000 0.297 277 G HA3 0.476 4.458 3.960 0.037 0.000 0.297 277 G C -1.561 173.359 174.900 0.032 0.000 1.313 277 G CA -0.366 44.748 45.100 0.023 0.000 0.830 277 G HN 0.108 nan 8.290 nan 0.000 0.506 278 E N -1.120 119.099 120.200 0.031 0.000 2.400 278 E HA 0.686 5.058 4.350 0.037 0.000 0.285 278 E C -1.319 175.296 176.600 0.025 0.000 1.005 278 E CA -0.871 55.553 56.400 0.039 0.000 0.816 278 E CB 2.271 32.009 29.700 0.062 0.000 1.220 278 E HN 0.686 nan 8.360 nan 0.000 0.426 279 R N 1.070 121.581 120.500 0.018 0.000 2.692 279 R HA 0.585 4.947 4.340 0.037 0.000 0.269 279 R C -1.702 174.579 176.300 -0.030 0.000 1.030 279 R CA -0.264 55.835 56.100 -0.002 0.000 0.882 279 R CB 2.383 32.687 30.300 0.006 0.000 1.250 279 R HN 0.615 nan 8.270 nan 0.000 0.465 280 T N 0.550 115.060 114.554 -0.074 0.000 2.908 280 T HA 0.858 5.230 4.350 0.037 0.000 0.290 280 T C -0.594 173.940 174.700 -0.277 0.000 1.034 280 T CA -0.397 61.609 62.100 -0.156 0.000 1.010 280 T CB 1.879 70.641 68.868 -0.176 0.000 1.068 280 T HN 0.685 nan 8.240 nan 0.000 0.481 281 G N 0.378 108.942 108.800 -0.394 0.000 2.687 281 G HA2 0.677 4.660 3.960 0.037 0.000 0.291 281 G HA3 0.677 4.660 3.960 0.037 0.000 0.291 281 G C -2.167 172.364 174.900 -0.614 0.000 1.420 281 G CA -0.664 44.148 45.100 -0.480 0.000 0.796 281 G HN 0.469 nan 8.290 nan 0.000 0.485 282 F N 0.848 120.719 119.950 -0.133 0.000 2.610 282 F HA 0.489 5.039 4.527 0.039 0.000 0.355 282 F C 0.684 176.328 175.800 -0.261 0.000 1.140 282 F CA -1.022 56.804 58.000 -0.290 0.000 1.037 282 F CB 1.757 40.460 39.000 -0.495 0.000 1.287 282 F HN 0.133 nan 8.300 nan 0.000 0.457 283 R N 3.389 123.885 120.500 -0.007 0.000 2.449 283 R HA 0.179 4.541 4.340 0.037 0.000 0.296 283 R C -2.395 173.888 176.300 -0.028 0.000 1.047 283 R CA -1.421 54.679 56.100 -0.000 0.000 1.018 283 R CB 0.145 30.488 30.300 0.072 0.000 0.962 283 R HN 0.172 nan 8.270 nan 0.000 0.428 284 P HA 0.034 nan 4.420 nan 0.000 0.263 284 P C -0.522 176.821 177.300 0.073 0.000 1.601 284 P CA -0.047 63.051 63.100 -0.004 0.000 1.161 284 P CB 0.365 32.109 31.700 0.073 0.000 1.730 285 V N 5.200 125.161 119.914 0.078 0.000 2.427 285 V HA 0.269 4.412 4.120 0.037 0.000 0.268 285 V C 0.883 177.067 176.094 0.150 0.000 1.046 285 V CA 0.177 62.583 62.300 0.176 0.000 0.970 285 V CB 0.065 32.032 31.823 0.240 0.000 1.001 285 V HN 0.429 nan 8.190 nan 0.000 0.476 286 R N 4.814 125.418 120.500 0.174 0.000 2.698 286 R HA 0.403 4.766 4.340 0.037 0.000 0.275 286 R C -2.232 174.165 176.300 0.161 0.000 1.001 286 R CA -1.603 54.587 56.100 0.150 0.000 0.896 286 R CB 2.523 32.909 30.300 0.144 0.000 1.218 286 R HN 0.348 nan 8.270 nan 0.000 0.462 287 P HA -0.139 nan 4.420 nan 0.000 0.226 287 P C -0.902 176.477 177.300 0.132 0.000 1.146 287 P CA 1.020 64.200 63.100 0.134 0.000 0.773 287 P CB 0.197 31.952 31.700 0.093 0.000 0.772 288 Q N -0.771 119.094 119.800 0.108 0.000 2.468 288 Q HA 0.175 4.538 4.340 0.037 0.000 0.263 288 Q C -1.104 174.914 176.000 0.031 0.000 0.979 288 Q CA -0.691 55.161 55.803 0.082 0.000 0.932 288 Q CB 0.943 29.713 28.738 0.052 0.000 1.462 288 Q HN -0.130 nan 8.270 nan 0.000 0.403 289 I N 2.803 123.378 120.570 0.007 0.000 2.845 289 I HA -0.043 4.149 4.170 0.037 0.000 0.296 289 I C 0.611 176.652 176.117 -0.127 0.000 1.216 289 I CA 0.685 61.900 61.300 -0.142 0.000 1.438 289 I CB 0.160 38.055 38.000 -0.176 0.000 1.342 289 I HN 0.487 nan 8.210 nan 0.000 0.577 290 R N 6.301 126.618 120.500 -0.306 0.000 2.207 290 R HA 0.486 4.849 4.340 0.037 0.000 0.334 290 R C -1.368 174.769 176.300 -0.272 0.000 1.013 290 R CA -0.633 55.271 56.100 -0.326 0.000 0.858 290 R CB 0.661 30.556 30.300 -0.675 0.000 1.094 290 R HN 0.475 nan 8.270 nan 0.000 0.457 291 L N 5.333 126.502 121.223 -0.090 0.000 2.573 291 L HA 0.370 4.733 4.340 0.037 0.000 0.260 291 L C -1.747 175.130 176.870 0.012 0.000 0.997 291 L CA -0.007 54.801 54.840 -0.053 0.000 0.890 291 L CB 1.028 43.030 42.059 -0.095 0.000 1.179 291 L HN 0.891 nan 8.230 nan 0.000 0.439 292 E N 2.904 123.117 120.200 0.021 0.000 2.393 292 E HA 0.460 4.833 4.350 0.037 0.000 0.282 292 E C -1.476 175.161 176.600 0.061 0.000 1.096 292 E CA -1.089 55.338 56.400 0.045 0.000 0.866 292 E CB 1.149 30.876 29.700 0.045 0.000 1.232 292 E HN 0.415 nan 8.360 nan 0.000 0.431 293 R N 0.591 121.111 120.500 0.033 0.000 2.532 293 R HA 0.544 4.907 4.340 0.037 0.000 0.272 293 R C -0.489 175.833 176.300 0.035 0.000 1.032 293 R CA -0.590 55.515 56.100 0.007 0.000 1.089 293 R CB 1.245 31.532 30.300 -0.023 0.000 1.098 293 R HN 0.690 nan 8.270 nan 0.000 0.526 294 E N 1.080 121.282 120.200 0.003 0.000 2.372 294 E HA 0.107 4.479 4.350 0.037 0.000 0.279 294 E C -1.811 174.770 176.600 -0.031 0.000 0.946 294 E CA -0.815 55.598 56.400 0.022 0.000 0.769 294 E CB 1.759 31.527 29.700 0.113 0.000 1.230 294 E HN 0.541 nan 8.360 nan 0.000 0.442 295 Q N 4.439 124.228 119.800 -0.018 0.000 2.256 295 Q HA 0.472 4.834 4.340 0.037 0.000 0.257 295 Q C -1.047 174.942 176.000 -0.017 0.000 0.936 295 Q CA -0.800 54.983 55.803 -0.033 0.000 0.903 295 Q CB 1.491 30.211 28.738 -0.031 0.000 1.263 295 Q HN 0.438 nan 8.270 nan 0.000 0.440 303 T N 2.381 116.916 114.554 -0.031 0.000 2.888 303 T HA 0.355 4.727 4.350 0.037 0.000 0.284 303 T C -1.023 173.631 174.700 -0.077 0.000 1.017 303 T CA -0.315 61.755 62.100 -0.049 0.000 1.022 303 T CB 2.213 71.057 68.868 -0.040 0.000 1.013 303 T HN -0.047 nan 8.240 nan 0.000 0.465 304 E N 2.024 122.168 120.200 -0.094 0.000 2.175 304 E HA 0.472 4.845 4.350 0.037 0.000 0.278 304 E C -0.954 175.544 176.600 -0.170 0.000 0.969 304 E CA -0.488 55.842 56.400 -0.118 0.000 0.796 304 E CB 2.017 31.650 29.700 -0.111 0.000 1.104 304 E HN 0.234 nan 8.360 nan 0.000 0.395 305 V N 4.604 124.384 119.914 -0.223 0.000 2.444 305 V HA 0.339 4.481 4.120 0.037 0.000 0.294 305 V C -0.141 175.754 176.094 -0.331 0.000 1.022 305 V CA -0.688 61.386 62.300 -0.377 0.000 0.850 305 V CB 1.299 32.739 31.823 -0.637 0.000 0.992 305 V HN 0.506 nan 8.190 nan 0.000 0.426 306 I N 5.618 126.018 120.570 -0.283 0.000 2.306 306 I HA 0.347 4.540 4.170 0.037 0.000 0.288 306 I C 0.449 176.426 176.117 -0.233 0.000 1.036 306 I CA -0.138 61.049 61.300 -0.189 0.000 1.221 306 I CB 0.276 38.228 38.000 -0.081 0.000 1.385 306 I HN 0.548 nan 8.210 nan 0.000 0.472 307 H N 5.082 124.124 119.070 -0.047 0.000 2.551 307 H HA 0.278 4.857 4.556 0.037 0.000 0.358 307 H C 0.027 175.315 175.328 -0.067 0.000 1.151 307 H CA -0.153 55.895 56.048 -0.001 0.000 1.374 307 H CB 1.289 31.034 29.762 -0.029 0.000 1.473 307 H HN 0.458 nan 8.280 nan 0.000 0.574 308 N N 1.935 120.703 118.700 0.114 0.000 2.725 308 N HA -0.005 4.757 4.740 0.037 0.000 0.225 308 N C -1.710 173.951 175.510 0.251 0.000 1.465 308 N CA -0.318 52.769 53.050 0.062 0.000 0.830 308 N CB -0.266 38.257 38.487 0.059 0.000 1.460 308 N HN 0.540 nan 8.380 nan 0.000 0.538 309 Y N -1.919 118.515 120.300 0.223 0.000 2.698 309 Y HA 0.819 5.391 4.550 0.037 0.000 0.332 309 Y C 0.933 176.858 175.900 0.042 0.000 1.119 309 Y CA -0.719 57.531 58.100 0.250 0.000 1.109 309 Y CB 0.924 39.511 38.460 0.211 0.000 1.308 309 Y HN 0.112 nan 8.280 nan 0.000 0.499 310 G N 0.742 109.769 108.800 0.378 0.000 2.270 310 G HA2 -0.233 3.750 3.960 0.037 0.000 0.224 310 G HA3 -0.233 3.750 3.960 0.037 0.000 0.224 310 G C -0.500 174.335 174.900 -0.109 0.000 1.079 310 G CA 0.161 45.362 45.100 0.167 0.000 0.807 310 G HN 0.975 nan 8.290 nan 0.000 0.492 311 H N -0.055 118.960 119.070 -0.092 0.000 2.547 311 H HA 0.403 4.981 4.556 0.037 0.000 0.266 311 H C 2.322 177.277 175.328 -0.622 0.000 0.988 311 H CA 1.315 57.123 56.048 -0.400 0.000 1.147 311 H CB 0.145 29.742 29.762 -0.276 0.000 1.365 311 H HN 1.287 nan 8.280 nan 0.000 0.589 312 G N 0.650 109.377 108.800 -0.121 0.000 2.672 312 G HA2 -0.380 3.603 3.960 0.037 0.000 0.324 312 G HA3 -0.380 3.603 3.960 0.037 0.000 0.324 312 G C 1.385 176.305 174.900 0.033 0.000 1.286 312 G CA 0.425 45.565 45.100 0.066 0.000 1.004 312 G HN 0.610 nan 8.290 nan 0.000 0.548 313 G N -0.619 108.350 108.800 0.282 0.000 3.448 313 G HA2 0.498 4.480 3.960 0.037 0.000 0.261 313 G HA3 0.498 4.480 3.960 0.037 0.000 0.261 313 G C 0.429 175.440 174.900 0.185 0.000 1.173 313 G CA 1.139 46.253 45.100 0.024 0.000 0.835 313 G HN 1.361 nan 8.290 nan 0.000 0.534 314 Y N -3.316 116.977 120.300 -0.011 0.000 2.742 314 Y HA 0.436 5.008 4.550 0.037 0.000 0.248 314 Y C 1.491 177.390 175.900 -0.002 0.000 1.132 314 Y CA -1.409 56.646 58.100 -0.075 0.000 1.142 314 Y CB -0.258 38.069 38.460 -0.221 0.000 1.222 314 Y HN -0.068 nan 8.280 nan 0.000 0.575 315 G N 1.821 110.590 108.800 -0.051 0.000 2.459 315 G HA2 -0.246 3.737 3.960 0.037 0.000 0.217 315 G HA3 -0.246 3.737 3.960 0.037 0.000 0.217 315 G C 1.367 176.338 174.900 0.119 0.000 1.183 315 G CA 1.666 46.761 45.100 -0.009 0.000 0.776 315 G HN 0.417 nan 8.290 nan 0.000 0.552 316 L N 0.565 121.857 121.223 0.115 0.000 2.013 316 L HA -0.135 4.228 4.340 0.037 0.000 0.212 316 L C 3.201 180.256 176.870 0.307 0.000 1.073 316 L CA 1.908 56.875 54.840 0.213 0.000 0.753 316 L CB -1.044 41.072 42.059 0.094 0.000 0.890 316 L HN 0.161 nan 8.230 nan 0.000 0.432 317 T N -0.456 114.173 114.554 0.126 0.000 2.720 317 T HA -0.212 4.161 4.350 0.037 0.000 0.268 317 T C 1.830 176.630 174.700 0.168 0.000 1.037 317 T CA 1.856 63.922 62.100 -0.056 0.000 1.144 317 T CB -0.179 68.451 68.868 -0.397 0.000 0.864 317 T HN 0.293 nan 8.240 nan 0.000 0.444 318 I N 0.773 121.487 120.570 0.240 0.000 3.941 318 I HA 0.008 4.201 4.170 0.037 0.000 0.321 318 I C 2.373 178.634 176.117 0.240 0.000 1.284 318 I CA 0.074 61.560 61.300 0.309 0.000 1.226 318 I CB 0.018 38.266 38.000 0.412 0.000 1.045 318 I HN 0.382 nan 8.210 nan 0.000 0.420 319 H N -0.366 118.852 119.070 0.246 0.000 2.489 319 H HA -0.281 4.297 4.556 0.038 0.000 0.295 319 H C 1.755 177.219 175.328 0.227 0.000 1.082 319 H CA 1.368 57.519 56.048 0.172 0.000 1.295 319 H CB -0.755 29.117 29.762 0.184 0.000 1.380 319 H HN 0.614 nan 8.280 nan 0.000 0.548 320 W N 2.514 123.414 121.300 -0.667 0.000 2.539 320 W HA 0.081 4.764 4.660 0.038 0.000 0.281 320 W C 2.303 178.702 176.519 -0.199 0.000 1.220 320 W CA 1.041 58.132 57.345 -0.422 0.000 1.332 320 W CB -0.141 29.020 29.460 -0.498 0.000 1.095 320 W HN 0.315 nan 8.180 nan 0.000 0.571 321 G N 0.907 109.712 108.800 0.008 0.000 2.440 321 G HA2 -0.327 3.655 3.960 0.037 0.000 0.218 321 G HA3 -0.327 3.655 3.960 0.037 0.000 0.218 321 G C 1.494 176.077 174.900 -0.529 0.000 1.154 321 G CA 1.561 46.602 45.100 -0.099 0.000 0.767 321 G HN 0.301 nan 8.290 nan 0.000 0.552 322 C N 0.977 119.985 119.300 -0.486 0.000 2.393 322 C HA 0.029 4.512 4.460 0.037 0.000 0.276 322 C C 3.564 178.283 174.990 -0.452 0.000 1.215 322 C CA 1.129 59.786 59.018 -0.602 0.000 1.743 322 C CB -1.142 26.470 27.740 -0.213 0.000 2.044 322 C HN 0.587 nan 8.230 nan 0.000 0.464 323 A N 0.186 122.783 122.820 -0.371 0.000 1.902 323 A HA -0.112 4.230 4.320 0.037 0.000 0.217 323 A C 2.097 179.395 177.584 -0.476 0.000 1.181 323 A CA 1.562 53.361 52.037 -0.398 0.000 0.623 323 A CB -0.676 18.062 19.000 -0.437 0.000 0.818 323 A HN 0.646 nan 8.150 nan 0.000 0.443 324 L N -0.900 119.956 121.223 -0.610 0.000 2.265 324 L HA -0.170 4.192 4.340 0.037 0.000 0.215 324 L C 2.545 179.261 176.870 -0.257 0.000 1.117 324 L CA 1.573 56.150 54.840 -0.437 0.000 0.782 324 L CB -0.320 41.497 42.059 -0.403 0.000 0.914 324 L HN 0.553 nan 8.230 nan 0.000 0.441 325 E N 0.516 120.518 120.200 -0.330 0.000 2.060 325 E HA -0.106 4.267 4.350 0.037 0.000 0.189 325 E C 2.202 178.699 176.600 -0.172 0.000 0.974 325 E CA 1.188 57.439 56.400 -0.248 0.000 0.808 325 E CB -0.109 29.312 29.700 -0.465 0.000 0.768 325 E HN 0.259 nan 8.360 nan 0.000 0.453 326 A N 1.261 123.952 122.820 -0.215 0.000 1.927 326 A HA -0.238 4.105 4.320 0.037 0.000 0.220 326 A C 2.477 180.035 177.584 -0.043 0.000 1.185 326 A CA 2.596 54.559 52.037 -0.124 0.000 0.639 326 A CB -1.288 17.628 19.000 -0.140 0.000 0.820 326 A HN 0.438 nan 8.150 nan 0.000 0.451 327 A N -0.757 122.035 122.820 -0.047 0.000 1.972 327 A HA -0.142 4.201 4.320 0.037 0.000 0.219 327 A C 2.105 179.816 177.584 0.213 0.000 1.169 327 A CA 1.784 53.886 52.037 0.108 0.000 0.635 327 A CB -0.367 18.679 19.000 0.077 0.000 0.810 327 A HN 0.593 nan 8.150 nan 0.000 0.446 328 K N -0.331 120.130 120.400 0.102 0.000 2.057 328 K HA 0.016 4.359 4.320 0.037 0.000 0.206 328 K C 1.808 178.438 176.600 0.049 0.000 1.050 328 K CA 1.245 57.590 56.287 0.098 0.000 0.935 328 K CB -0.385 32.151 32.500 0.061 0.000 0.715 328 K HN 0.465 nan 8.250 nan 0.000 0.439 329 L N 0.060 121.298 121.223 0.024 0.000 2.042 329 L HA -0.209 4.154 4.340 0.037 0.000 0.210 329 L C 2.371 179.220 176.870 -0.034 0.000 1.076 329 L CA 1.296 56.133 54.840 -0.004 0.000 0.749 329 L CB -0.492 41.562 42.059 -0.009 0.000 0.893 329 L HN 0.126 nan 8.230 nan 0.000 0.432 330 F N 0.818 120.663 119.950 -0.173 0.000 2.102 330 F HA -0.140 4.409 4.527 0.038 0.000 0.298 330 F C 2.301 177.851 175.800 -0.417 0.000 1.105 330 F CA 1.589 59.410 58.000 -0.299 0.000 1.239 330 F CB -0.369 38.413 39.000 -0.364 0.000 0.991 330 F HN -0.010 nan 8.300 nan 0.000 0.474 331 G N -0.206 108.362 108.800 -0.386 0.000 2.422 331 G HA2 -0.247 3.736 3.960 0.037 0.000 0.218 331 G HA3 -0.247 3.736 3.960 0.037 0.000 0.218 331 G C 1.716 176.511 174.900 -0.175 0.000 1.146 331 G CA 0.622 45.557 45.100 -0.274 0.000 0.769 331 G HN 0.268 nan 8.290 nan 0.000 0.547 332 R N -0.132 120.299 120.500 -0.115 0.000 2.105 332 R HA 0.021 4.383 4.340 0.037 0.000 0.239 332 R C 2.556 178.763 176.300 -0.155 0.000 1.135 332 R CA 1.027 57.069 56.100 -0.098 0.000 0.967 332 R CB -0.360 29.909 30.300 -0.051 0.000 0.861 332 R HN 0.423 nan 8.270 nan 0.000 0.442 333 I N 0.701 121.129 120.570 -0.237 0.000 2.091 333 I HA -0.362 3.831 4.170 0.037 0.000 0.239 333 I C 2.066 178.014 176.117 -0.283 0.000 1.061 333 I CA 1.575 62.711 61.300 -0.273 0.000 1.317 333 I CB -0.441 37.341 38.000 -0.363 0.000 1.031 333 I HN 0.153 nan 8.210 nan 0.000 0.401 334 L N 0.102 121.094 121.223 -0.386 0.000 2.079 334 L HA -0.228 4.134 4.340 0.037 0.000 0.210 334 L C 2.494 179.266 176.870 -0.165 0.000 1.081 334 L CA 1.432 56.096 54.840 -0.294 0.000 0.752 334 L CB -0.768 41.097 42.059 -0.322 0.000 0.896 334 L HN 0.296 nan 8.230 nan 0.000 0.433 335 E N 0.384 120.502 120.200 -0.136 0.000 2.209 335 E HA -0.239 4.134 4.350 0.037 0.000 0.196 335 E C 1.929 178.485 176.600 -0.075 0.000 0.993 335 E CA 1.103 57.455 56.400 -0.079 0.000 0.819 335 E CB 0.166 29.830 29.700 -0.059 0.000 0.745 335 E HN 0.482 nan 8.360 nan 0.000 0.477 336 E N -0.257 119.886 120.200 -0.094 0.000 2.318 336 E HA 0.012 4.384 4.350 0.037 0.000 0.193 336 E C 0.256 176.809 176.600 -0.078 0.000 0.998 336 E CA 0.318 56.671 56.400 -0.078 0.000 0.859 336 E CB 0.359 30.010 29.700 -0.081 0.000 0.812 336 E HN 0.061 nan 8.360 nan 0.000 0.492 337 K N 0.000 120.341 120.400 -0.098 0.000 2.780 337 K HA 0.000 4.342 4.320 0.037 0.000 0.191 337 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 337 K CB 0.000 32.438 32.500 -0.102 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543