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 3g2t_1_A DATA FIRST_RESID 7 DATA SEQUENCE PETLEARINR ATNPLNKELD WASINGFcEQ LNEDFEGPPL ATRLLAHKIQ DATA SEQUENCE SPQEWEAIQA LTVLETcMKS CGKRFHDEVG KFRFLNELIK VVSPKYLGSR DATA SEQUENCE TSEKVKNKIL ELLYSWTVGL PEEVKIAEAY QMLKKQGIVK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.299 177.300 -0.002 0.000 1.155 7 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 7 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 8 E N 0.527 120.727 120.200 0.001 0.000 2.281 8 E HA 0.525 4.896 4.350 0.034 0.000 0.257 8 E C 0.107 176.709 176.600 0.003 0.000 0.971 8 E CA -0.594 55.810 56.400 0.007 0.000 0.839 8 E CB 1.591 31.301 29.700 0.018 0.000 1.238 8 E HN 0.633 nan 8.360 nan 0.000 0.412 9 T N -1.275 113.285 114.554 0.011 0.000 2.766 9 T HA 0.076 4.446 4.350 0.034 0.000 0.295 9 T C 1.347 176.065 174.700 0.029 0.000 1.024 9 T CA -0.668 61.438 62.100 0.009 0.000 1.018 9 T CB 0.458 69.336 68.868 0.016 0.000 1.002 9 T HN 0.148 nan 8.240 nan 0.000 0.532 10 L N 0.837 122.070 121.223 0.017 0.000 2.042 10 L HA -0.008 4.353 4.340 0.034 0.000 0.210 10 L C 2.638 179.635 176.870 0.211 0.000 1.076 10 L CA 1.658 56.545 54.840 0.078 0.000 0.749 10 L CB -1.734 40.327 42.059 0.002 0.000 0.893 10 L HN 0.781 nan 8.230 nan 0.000 0.432 11 E N -0.450 119.822 120.200 0.119 0.000 2.021 11 E HA -0.238 4.133 4.350 0.034 0.000 0.200 11 E C 2.284 178.930 176.600 0.077 0.000 1.015 11 E CA 1.764 58.220 56.400 0.093 0.000 0.824 11 E CB -0.560 29.171 29.700 0.051 0.000 0.762 11 E HN 0.469 nan 8.360 nan 0.000 0.454 12 A N 0.688 123.544 122.820 0.059 0.000 1.940 12 A HA -0.228 4.112 4.320 0.034 0.000 0.219 12 A C 2.071 179.687 177.584 0.053 0.000 1.176 12 A CA 1.795 53.858 52.037 0.043 0.000 0.631 12 A CB -0.429 18.590 19.000 0.032 0.000 0.814 12 A HN 0.088 nan 8.150 nan 0.000 0.446 13 R N -1.377 119.185 120.500 0.103 0.000 2.062 13 R HA -0.029 4.332 4.340 0.034 0.000 0.229 13 R C 2.018 178.366 176.300 0.080 0.000 1.128 13 R CA 1.341 57.523 56.100 0.136 0.000 0.960 13 R CB -0.451 29.996 30.300 0.245 0.000 0.855 13 R HN 0.503 nan 8.270 nan 0.000 0.432 14 I N 1.858 122.471 120.570 0.071 0.000 2.361 14 I HA -0.235 3.956 4.170 0.034 0.000 0.251 14 I C 1.292 177.320 176.117 -0.149 0.000 1.133 14 I CA 1.468 62.635 61.300 -0.222 0.000 1.413 14 I CB -0.245 37.595 38.000 -0.266 0.000 1.073 14 I HN 0.102 nan 8.210 nan 0.000 0.424 15 N N 0.478 119.144 118.700 -0.057 0.000 2.244 15 N HA -0.108 4.653 4.740 0.034 0.000 0.183 15 N C 1.927 177.398 175.510 -0.065 0.000 1.016 15 N CA 1.006 54.025 53.050 -0.051 0.000 0.866 15 N CB -0.275 38.204 38.487 -0.013 0.000 0.980 15 N HN 0.424 nan 8.380 nan 0.000 0.430 16 R N 0.750 121.218 120.500 -0.053 0.000 2.062 16 R HA 0.083 4.444 4.340 0.034 0.000 0.231 16 R C 2.076 178.309 176.300 -0.112 0.000 1.136 16 R CA 1.335 57.400 56.100 -0.057 0.000 0.948 16 R CB -0.408 29.877 30.300 -0.025 0.000 0.845 16 R HN 0.147 nan 8.270 nan 0.000 0.430 17 A N 0.614 123.346 122.820 -0.147 0.000 2.121 17 A HA -0.108 4.233 4.320 0.034 0.000 0.218 17 A C 1.744 179.139 177.584 -0.315 0.000 1.154 17 A CA 1.745 53.649 52.037 -0.222 0.000 0.679 17 A CB -0.327 18.527 19.000 -0.244 0.000 0.795 17 A HN 0.522 nan 8.150 nan 0.000 0.458 18 T N -3.964 110.415 114.554 -0.290 0.000 3.170 18 T HA 0.155 4.526 4.350 0.034 0.000 0.288 18 T C 0.204 174.722 174.700 -0.304 0.000 0.992 18 T CA -0.406 61.482 62.100 -0.354 0.000 0.909 18 T CB -0.542 68.146 68.868 -0.301 0.000 1.133 18 T HN 0.204 nan 8.240 nan 0.000 0.530 19 N N 3.279 121.851 118.700 -0.213 0.000 2.365 19 N HA 0.071 4.831 4.740 0.034 0.000 0.265 19 N C -1.750 173.693 175.510 -0.111 0.000 1.288 19 N CA -1.096 51.882 53.050 -0.120 0.000 0.869 19 N CB 1.566 40.018 38.487 -0.058 0.000 1.071 19 N HN 0.081 nan 8.380 nan 0.000 0.480 20 P HA -0.106 nan 4.420 nan 0.000 0.218 20 P C 1.217 178.662 177.300 0.242 0.000 1.146 20 P CA 1.063 64.237 63.100 0.124 0.000 0.813 20 P CB 0.275 32.028 31.700 0.088 0.000 0.778 21 L N -2.255 119.049 121.223 0.135 0.000 2.492 21 L HA 0.019 4.380 4.340 0.034 0.000 0.223 21 L C 0.598 177.567 176.870 0.165 0.000 1.132 21 L CA 0.065 54.982 54.840 0.127 0.000 0.850 21 L CB -0.752 41.348 42.059 0.068 0.000 0.966 21 L HN -0.059 nan 8.230 nan 0.000 0.454 22 N N 1.153 119.980 118.700 0.212 0.000 2.412 22 N HA -0.052 4.709 4.740 0.034 0.000 0.258 22 N C 0.845 176.561 175.510 0.342 0.000 1.236 22 N CA 0.483 53.673 53.050 0.234 0.000 0.882 22 N CB 0.873 39.460 38.487 0.167 0.000 1.066 22 N HN 0.121 nan 8.380 nan 0.000 0.465 23 K N 0.969 121.475 120.400 0.177 0.000 2.305 23 K HA -0.024 4.317 4.320 0.034 0.000 0.199 23 K C 0.236 176.886 176.600 0.083 0.000 1.047 23 K CA 0.758 57.095 56.287 0.085 0.000 0.976 23 K CB 0.259 32.783 32.500 0.040 0.000 0.765 23 K HN 0.742 nan 8.250 nan 0.000 0.474 24 E N -0.474 119.843 120.200 0.196 0.000 2.445 24 E HA 0.222 4.593 4.350 0.034 0.000 0.279 24 E C -0.996 175.753 176.600 0.248 0.000 1.018 24 E CA -0.894 55.639 56.400 0.222 0.000 0.816 24 E CB 0.702 30.473 29.700 0.118 0.000 1.356 24 E HN -0.175 nan 8.360 nan 0.000 0.462 25 L N 1.354 122.675 121.223 0.163 0.000 2.615 25 L HA 0.009 4.369 4.340 0.034 0.000 0.284 25 L C 0.108 176.817 176.870 -0.267 0.000 1.237 25 L CA 0.406 55.123 54.840 -0.206 0.000 0.905 25 L CB -0.160 41.591 42.059 -0.513 0.000 1.149 25 L HN 0.591 nan 8.230 nan 0.000 0.499 26 D N 2.741 122.959 120.400 -0.304 0.000 2.499 26 D HA 0.087 4.747 4.640 0.034 0.000 0.225 26 D C 0.538 176.759 176.300 -0.131 0.000 1.124 26 D CA -0.241 53.673 54.000 -0.143 0.000 0.938 26 D CB 0.316 41.059 40.800 -0.094 0.000 1.014 26 D HN 0.350 nan 8.370 nan 0.000 0.517 27 W N 2.630 123.944 121.300 0.024 0.000 2.436 27 W HA -0.039 4.682 4.660 0.101 0.000 0.284 27 W C 2.332 178.861 176.519 0.017 0.000 1.225 27 W CA 0.615 57.972 57.345 0.021 0.000 1.271 27 W CB 0.126 29.603 29.460 0.027 0.000 1.114 27 W HN 0.518 nan 8.180 nan 0.000 0.559 28 A N -0.309 122.648 122.820 0.228 0.000 1.883 28 A HA -0.230 4.110 4.320 0.034 0.000 0.217 28 A C 1.997 179.645 177.584 0.106 0.000 1.186 28 A CA 2.354 54.476 52.037 0.141 0.000 0.624 28 A CB -1.035 18.024 19.000 0.097 0.000 0.822 28 A HN 0.179 nan 8.150 nan 0.000 0.444 29 S N -0.599 115.141 115.700 0.067 0.000 2.414 29 S HA 0.039 4.529 4.470 0.034 0.000 0.227 29 S C 1.785 176.418 174.600 0.055 0.000 1.022 29 S CA 0.956 59.182 58.200 0.043 0.000 0.958 29 S CB -0.395 62.802 63.200 -0.006 0.000 0.797 29 S HN 0.524 nan 8.310 nan 0.000 0.493 30 I N 2.301 122.885 120.570 0.023 0.000 2.113 30 I HA -0.220 3.971 4.170 0.034 0.000 0.238 30 I C 2.163 178.380 176.117 0.167 0.000 1.070 30 I CA 1.011 62.332 61.300 0.035 0.000 1.332 30 I CB -0.467 37.494 38.000 -0.065 0.000 1.044 30 I HN 0.232 nan 8.210 nan 0.000 0.402 31 N N 1.162 119.992 118.700 0.216 0.000 2.120 31 N HA -0.123 4.637 4.740 0.034 0.000 0.188 31 N C 1.886 177.456 175.510 0.100 0.000 1.024 31 N CA 1.648 54.801 53.050 0.172 0.000 0.852 31 N CB -0.725 37.862 38.487 0.167 0.000 1.003 31 N HN 0.441 nan 8.380 nan 0.000 0.424 32 G N -0.011 108.847 108.800 0.097 0.000 2.432 32 G HA2 -0.239 3.741 3.960 0.034 0.000 0.219 32 G HA3 -0.239 3.741 3.960 0.034 0.000 0.219 32 G C 1.432 176.364 174.900 0.052 0.000 1.135 32 G CA 0.195 45.330 45.100 0.057 0.000 0.767 32 G HN 0.295 nan 8.290 nan 0.000 0.550 33 F N 1.281 121.202 119.950 -0.048 0.000 2.075 33 F HA -0.161 4.390 4.527 0.041 0.000 0.297 33 F C 2.840 178.558 175.800 -0.137 0.000 1.113 33 F CA 1.706 59.657 58.000 -0.082 0.000 1.218 33 F CB -0.465 38.488 39.000 -0.079 0.000 0.984 33 F HN 0.206 nan 8.300 nan 0.000 0.472 34 c N 0.804 119.418 118.600 0.023 0.000 2.398 34 c HA -0.229 4.361 4.570 0.034 0.000 0.276 34 c C 2.610 176.556 174.090 -0.241 0.000 1.222 34 c CA 1.535 57.758 56.329 -0.176 0.000 1.746 34 c CB -1.419 41.049 42.510 -0.069 0.000 2.039 34 c HN 0.555 nan 8.230 nan 0.000 0.470 35 E N 0.186 120.302 120.200 -0.139 0.000 2.058 35 E HA -0.300 4.071 4.350 0.034 0.000 0.194 35 E C 2.147 178.640 176.600 -0.178 0.000 0.997 35 E CA 1.593 57.915 56.400 -0.129 0.000 0.801 35 E CB -0.273 29.385 29.700 -0.069 0.000 0.746 35 E HN 0.572 nan 8.360 nan 0.000 0.450 36 Q N 0.735 120.403 119.800 -0.219 0.000 2.245 36 Q HA -0.095 4.266 4.340 0.034 0.000 0.201 36 Q C 2.073 177.889 176.000 -0.307 0.000 0.955 36 Q CA 0.757 56.423 55.803 -0.229 0.000 0.870 36 Q CB -0.073 28.542 28.738 -0.205 0.000 0.945 36 Q HN 0.344 nan 8.270 nan 0.000 0.461 37 L N -1.726 119.217 121.223 -0.466 0.000 2.353 37 L HA 0.031 4.392 4.340 0.034 0.000 0.220 37 L C 0.916 177.609 176.870 -0.296 0.000 1.133 37 L CA 1.825 56.377 54.840 -0.480 0.000 0.798 37 L CB -0.614 41.028 42.059 -0.694 0.000 0.922 37 L HN 0.066 nan 8.230 nan 0.000 0.445 38 N N -0.418 118.134 118.700 -0.246 0.000 2.336 38 N HA -0.060 4.700 4.740 0.034 0.000 0.189 38 N C 1.531 176.977 175.510 -0.106 0.000 1.113 38 N CA 0.395 53.348 53.050 -0.162 0.000 0.858 38 N CB 0.097 38.494 38.487 -0.150 0.000 0.970 38 N HN 0.511 nan 8.380 nan 0.000 0.471 39 E N 1.883 122.015 120.200 -0.114 0.000 2.058 39 E HA -0.166 4.204 4.350 0.034 0.000 0.194 39 E C -0.086 176.493 176.600 -0.036 0.000 0.997 39 E CA 1.498 57.854 56.400 -0.073 0.000 0.801 39 E CB 0.037 29.689 29.700 -0.080 0.000 0.746 39 E HN 0.524 nan 8.360 nan 0.000 0.450 40 D N -3.091 117.289 120.400 -0.033 0.000 2.497 40 D HA 0.132 4.793 4.640 0.034 0.000 0.243 40 D C 0.566 176.898 176.300 0.055 0.000 1.039 40 D CA -0.680 53.334 54.000 0.024 0.000 1.052 40 D CB -0.210 40.607 40.800 0.029 0.000 1.344 40 D HN 0.026 nan 8.370 nan 0.000 0.553 41 F N -0.304 119.622 119.950 -0.042 0.000 2.161 41 F HA -0.071 4.477 4.527 0.035 0.000 0.300 41 F C 1.766 177.546 175.800 -0.034 0.000 1.089 41 F CA 1.218 59.197 58.000 -0.036 0.000 1.282 41 F CB 0.352 39.335 39.000 -0.028 0.000 1.010 41 F HN 0.337 nan 8.300 nan 0.000 0.485 42 E N -0.318 119.831 120.200 -0.086 0.000 2.476 42 E HA 0.164 4.534 4.350 0.034 0.000 0.196 42 E C 1.873 178.399 176.600 -0.123 0.000 1.029 42 E CA 0.441 56.747 56.400 -0.157 0.000 0.896 42 E CB -0.082 29.598 29.700 -0.034 0.000 1.012 42 E HN 0.407 nan 8.360 nan 0.000 0.475 43 G N 1.720 110.449 108.800 -0.119 0.000 2.459 43 G HA2 -0.198 3.782 3.960 0.034 0.000 0.217 43 G HA3 -0.198 3.782 3.960 0.034 0.000 0.217 43 G C -0.812 174.014 174.900 -0.124 0.000 1.183 43 G CA 0.492 45.516 45.100 -0.126 0.000 0.776 43 G HN 0.296 nan 8.290 nan 0.000 0.552 44 P HA -0.055 nan 4.420 nan 0.000 0.215 44 P C -1.169 176.133 177.300 0.003 0.000 1.157 44 P CA 1.961 65.055 63.100 -0.010 0.000 0.868 44 P CB -0.770 30.912 31.700 -0.029 0.000 0.788 45 P HA -0.134 nan 4.420 nan 0.000 0.217 45 P C 1.709 179.006 177.300 -0.004 0.000 1.150 45 P CA 1.004 64.068 63.100 -0.060 0.000 0.832 45 P CB -0.390 31.255 31.700 -0.092 0.000 0.787 46 L N 0.269 121.488 121.223 -0.007 0.000 2.017 46 L HA -0.047 4.314 4.340 0.034 0.000 0.208 46 L C 2.450 179.377 176.870 0.095 0.000 1.073 46 L CA 2.051 56.908 54.840 0.030 0.000 0.745 46 L CB -1.631 40.429 42.059 0.003 0.000 0.894 46 L HN -0.099 nan 8.230 nan 0.000 0.432 47 A N -1.868 121.009 122.820 0.094 0.000 1.917 47 A HA -0.271 4.069 4.320 0.034 0.000 0.219 47 A C 2.443 180.222 177.584 0.326 0.000 1.182 47 A CA 2.466 54.657 52.037 0.258 0.000 0.633 47 A CB -1.297 17.756 19.000 0.090 0.000 0.819 47 A HN 0.510 nan 8.150 nan 0.000 0.448 48 T N -1.736 112.933 114.554 0.191 0.000 2.857 48 T HA -0.078 4.292 4.350 0.034 0.000 0.266 48 T C 2.108 176.951 174.700 0.239 0.000 1.048 48 T CA 1.439 63.582 62.100 0.071 0.000 1.139 48 T CB -0.208 68.533 68.868 -0.212 0.000 0.874 48 T HN 0.511 nan 8.240 nan 0.000 0.455 49 R N 0.088 120.695 120.500 0.178 0.000 2.083 49 R HA 0.004 4.365 4.340 0.034 0.000 0.237 49 R C 2.395 178.810 176.300 0.191 0.000 1.137 49 R CA 1.509 57.711 56.100 0.171 0.000 0.951 49 R CB -0.362 30.000 30.300 0.104 0.000 0.851 49 R HN 0.386 nan 8.270 nan 0.000 0.434 50 L N -0.013 121.324 121.223 0.191 0.000 2.056 50 L HA -0.164 4.196 4.340 0.034 0.000 0.207 50 L C 2.327 179.305 176.870 0.180 0.000 1.078 50 L CA 1.028 55.977 54.840 0.181 0.000 0.749 50 L CB -0.420 41.757 42.059 0.195 0.000 0.901 50 L HN 0.236 nan 8.230 nan 0.000 0.433 51 L N -0.168 121.184 121.223 0.216 0.000 2.042 51 L HA -0.226 4.135 4.340 0.034 0.000 0.210 51 L C 2.883 179.900 176.870 0.246 0.000 1.076 51 L CA 1.257 56.220 54.840 0.206 0.000 0.749 51 L CB -0.686 41.548 42.059 0.292 0.000 0.893 51 L HN 0.260 nan 8.230 nan 0.000 0.432 52 A N -1.239 121.777 122.820 0.326 0.000 1.902 52 A HA -0.270 4.071 4.320 0.034 0.000 0.217 52 A C 2.281 179.923 177.584 0.096 0.000 1.181 52 A CA 1.632 53.776 52.037 0.178 0.000 0.623 52 A CB -0.865 18.230 19.000 0.159 0.000 0.818 52 A HN 0.514 nan 8.150 nan 0.000 0.443 53 H N -0.004 119.100 119.070 0.057 0.000 2.326 53 H HA -0.080 4.495 4.556 0.033 0.000 0.301 53 H C 1.598 176.931 175.328 0.009 0.000 1.081 53 H CA 1.725 57.789 56.048 0.025 0.000 1.334 53 H CB 0.028 29.807 29.762 0.028 0.000 1.385 53 H HN 0.246 nan 8.280 nan 0.000 0.504 54 K N 0.813 121.186 120.400 -0.046 0.000 2.103 54 K HA -0.118 4.223 4.320 0.034 0.000 0.207 54 K C 2.397 178.922 176.600 -0.125 0.000 1.048 54 K CA 0.928 57.147 56.287 -0.114 0.000 0.930 54 K CB -0.453 32.003 32.500 -0.074 0.000 0.716 54 K HN 0.444 nan 8.250 nan 0.000 0.444 55 I N 1.191 121.722 120.570 -0.065 0.000 2.493 55 I HA -0.214 3.977 4.170 0.034 0.000 0.254 55 I C 1.612 177.685 176.117 -0.074 0.000 1.160 55 I CA 0.987 62.260 61.300 -0.046 0.000 1.445 55 I CB -0.168 37.837 38.000 0.008 0.000 1.086 55 I HN 0.166 nan 8.210 nan 0.000 0.433 56 Q N 0.163 119.893 119.800 -0.117 0.000 2.322 56 Q HA 0.100 4.461 4.340 0.034 0.000 0.203 56 Q C 0.712 176.626 176.000 -0.143 0.000 0.923 56 Q CA -0.180 55.553 55.803 -0.116 0.000 0.949 56 Q CB 0.272 28.946 28.738 -0.106 0.000 1.039 56 Q HN 0.230 nan 8.270 nan 0.000 0.496 57 S N 2.081 117.686 115.700 -0.159 0.000 2.537 57 S HA 0.061 4.552 4.470 0.034 0.000 0.286 57 S C -1.409 173.154 174.600 -0.061 0.000 1.299 57 S CA -1.330 56.792 58.200 -0.130 0.000 1.067 57 S CB 0.655 63.784 63.200 -0.118 0.000 0.864 57 S HN 0.140 nan 8.310 nan 0.000 0.494 58 P HA -0.048 nan 4.420 nan 0.000 0.234 58 P C -0.405 176.897 177.300 0.002 0.000 1.167 58 P CA 0.709 63.802 63.100 -0.013 0.000 0.763 58 P CB 0.012 31.709 31.700 -0.006 0.000 0.835 59 Q N 0.452 120.253 119.800 0.002 0.000 2.377 59 Q HA 0.107 4.468 4.340 0.034 0.000 0.249 59 Q C 1.204 177.236 176.000 0.052 0.000 1.005 59 Q CA -0.212 55.609 55.803 0.031 0.000 0.912 59 Q CB 1.239 29.997 28.738 0.032 0.000 1.223 59 Q HN 0.223 nan 8.270 nan 0.000 0.459 60 E N 4.133 124.380 120.200 0.079 0.000 2.085 60 E HA -0.228 4.142 4.350 0.034 0.000 0.194 60 E C 1.043 177.748 176.600 0.175 0.000 0.994 60 E CA 1.227 57.685 56.400 0.098 0.000 0.801 60 E CB 0.114 29.867 29.700 0.089 0.000 0.743 60 E HN 0.863 nan 8.360 nan 0.000 0.453 61 W N 1.558 122.839 121.300 -0.031 0.000 2.402 61 W HA -0.163 4.459 4.660 -0.064 0.000 0.286 61 W C 1.913 178.403 176.519 -0.048 0.000 1.221 61 W CA 1.192 58.515 57.345 -0.037 0.000 1.257 61 W CB 0.103 29.542 29.460 -0.035 0.000 1.120 61 W HN 0.204 nan 8.180 nan 0.000 0.551 62 E N 0.756 120.919 120.200 -0.062 0.000 2.031 62 E HA -0.219 4.152 4.350 0.034 0.000 0.193 62 E C 2.335 178.815 176.600 -0.199 0.000 0.994 62 E CA 1.878 58.154 56.400 -0.206 0.000 0.800 62 E CB -0.446 29.191 29.700 -0.106 0.000 0.752 62 E HN 0.153 nan 8.360 nan 0.000 0.447 63 A N 1.233 123.993 122.820 -0.100 0.000 1.902 63 A HA -0.165 4.176 4.320 0.034 0.000 0.217 63 A C 2.201 179.742 177.584 -0.072 0.000 1.181 63 A CA 1.311 53.302 52.037 -0.076 0.000 0.623 63 A CB -0.545 18.434 19.000 -0.034 0.000 0.818 63 A HN 0.365 nan 8.150 nan 0.000 0.443 64 I N -0.129 120.417 120.570 -0.041 0.000 2.226 64 I HA -0.247 3.943 4.170 0.034 0.000 0.245 64 I C 2.595 178.623 176.117 -0.150 0.000 1.100 64 I CA 1.553 62.849 61.300 -0.007 0.000 1.374 64 I CB -1.389 36.720 38.000 0.181 0.000 1.057 64 I HN 0.501 nan 8.210 nan 0.000 0.413 65 Q N 0.233 119.787 119.800 -0.410 0.000 2.119 65 Q HA -0.133 4.228 4.340 0.034 0.000 0.201 65 Q C 2.377 178.174 176.000 -0.338 0.000 0.972 65 Q CA 1.728 57.201 55.803 -0.550 0.000 0.847 65 Q CB -0.119 28.084 28.738 -0.890 0.000 0.903 65 Q HN 0.531 nan 8.270 nan 0.000 0.433 66 A N 0.680 123.347 122.820 -0.256 0.000 1.930 66 A HA -0.115 4.226 4.320 0.034 0.000 0.217 66 A C 2.028 179.580 177.584 -0.053 0.000 1.175 66 A CA 0.825 52.760 52.037 -0.170 0.000 0.627 66 A CB -0.542 18.380 19.000 -0.130 0.000 0.815 66 A HN 0.271 nan 8.150 nan 0.000 0.443 67 L N -0.640 120.574 121.223 -0.016 0.000 2.083 67 L HA -0.174 4.187 4.340 0.034 0.000 0.209 67 L C 2.745 179.664 176.870 0.082 0.000 1.083 67 L CA 1.756 56.638 54.840 0.070 0.000 0.752 67 L CB -0.835 41.261 42.059 0.060 0.000 0.899 67 L HN 0.336 nan 8.230 nan 0.000 0.433 68 T N -0.616 113.939 114.554 0.001 0.000 2.788 68 T HA -0.144 4.227 4.350 0.034 0.000 0.268 68 T C 2.005 176.721 174.700 0.025 0.000 1.044 68 T CA 1.235 63.340 62.100 0.009 0.000 1.139 68 T CB -0.157 68.641 68.868 -0.118 0.000 0.867 68 T HN 0.058 nan 8.240 nan 0.000 0.454 69 V N 1.733 121.613 119.914 -0.056 0.000 2.233 69 V HA -0.159 3.981 4.120 0.034 0.000 0.247 69 V C 2.418 178.587 176.094 0.125 0.000 1.050 69 V CA 1.591 63.877 62.300 -0.024 0.000 1.010 69 V CB -0.872 30.832 31.823 -0.198 0.000 0.637 69 V HN 0.325 nan 8.190 nan 0.000 0.444 70 L N 0.521 121.851 121.223 0.178 0.000 2.010 70 L HA -0.291 4.070 4.340 0.034 0.000 0.219 70 L C 2.537 179.645 176.870 0.398 0.000 1.077 70 L CA 2.776 57.814 54.840 0.330 0.000 0.773 70 L CB -0.926 41.367 42.059 0.390 0.000 0.892 70 L HN 0.582 nan 8.230 nan 0.000 0.436 71 E N -1.687 118.743 120.200 0.382 0.000 2.058 71 E HA -0.242 4.128 4.350 0.034 0.000 0.194 71 E C 1.886 178.693 176.600 0.345 0.000 0.997 71 E CA 1.992 58.642 56.400 0.417 0.000 0.801 71 E CB -0.170 29.701 29.700 0.286 0.000 0.746 71 E HN 0.625 nan 8.360 nan 0.000 0.450 72 T N 0.001 114.725 114.554 0.284 0.000 2.737 72 T HA -0.154 4.216 4.350 0.034 0.000 0.265 72 T C 2.003 176.816 174.700 0.188 0.000 1.038 72 T CA 1.331 63.587 62.100 0.259 0.000 1.144 72 T CB -0.384 68.680 68.868 0.327 0.000 0.866 72 T HN 0.356 nan 8.240 nan 0.000 0.434 73 c N 1.321 120.014 118.600 0.155 0.000 2.450 73 c HA 0.121 4.711 4.570 0.034 0.000 0.279 73 c C 2.800 176.968 174.090 0.129 0.000 1.335 73 c CA 0.172 56.503 56.329 0.004 0.000 1.749 73 c CB -1.011 41.317 42.510 -0.303 0.000 1.963 73 c HN 0.483 nan 8.230 nan 0.000 0.501 74 M N 0.951 120.735 119.600 0.307 0.000 2.279 74 M HA -0.110 4.391 4.480 0.034 0.000 0.264 74 M C 1.994 178.482 176.300 0.314 0.000 1.062 74 M CA 1.437 56.910 55.300 0.289 0.000 1.099 74 M CB -1.022 31.627 32.600 0.081 0.000 1.394 74 M HN 0.442 nan 8.290 nan 0.000 0.426 75 K N -0.389 120.163 120.400 0.253 0.000 2.362 75 K HA 0.017 4.357 4.320 0.034 0.000 0.200 75 K C 0.459 177.153 176.600 0.157 0.000 1.046 75 K CA 0.221 56.629 56.287 0.201 0.000 0.952 75 K CB 0.208 32.808 32.500 0.166 0.000 0.753 75 K HN 0.109 nan 8.250 nan 0.000 0.466 76 S N 0.025 115.803 115.700 0.129 0.000 2.638 76 S HA 0.194 4.684 4.470 0.034 0.000 0.298 76 S C -0.187 174.438 174.600 0.041 0.000 1.111 76 S CA -1.156 57.080 58.200 0.059 0.000 1.027 76 S CB 1.235 64.434 63.200 -0.002 0.000 1.064 76 S HN 0.427 nan 8.310 nan 0.000 0.525 77 C N 1.021 120.337 119.300 0.027 0.000 2.642 77 C HA 0.760 5.240 4.460 0.034 0.000 0.420 77 C C 0.751 175.679 174.990 -0.103 0.000 1.349 77 C CA -0.247 58.787 59.018 0.026 0.000 1.821 77 C CB -1.339 26.414 27.740 0.021 0.000 2.637 77 C HN 1.031 nan 8.230 nan 0.000 0.605 78 G N 4.312 113.013 108.800 -0.164 0.000 2.110 78 G HA2 0.113 4.093 3.960 0.034 0.000 0.218 78 G HA3 0.113 4.093 3.960 0.034 0.000 0.218 78 G C -0.177 174.582 174.900 -0.233 0.000 2.460 78 G CA 0.033 45.001 45.100 -0.221 0.000 0.838 78 G HN 1.031 nan 8.290 nan 0.000 0.534 79 K N 1.272 121.638 120.400 -0.057 0.000 2.009 79 K HA -0.070 4.271 4.320 0.034 0.000 0.210 79 K C 2.526 179.097 176.600 -0.048 0.000 1.049 79 K CA 1.400 57.686 56.287 -0.002 0.000 0.929 79 K CB -0.037 32.469 32.500 0.009 0.000 0.714 79 K HN 0.477 nan 8.250 nan 0.000 0.440 80 R N -0.604 119.856 120.500 -0.067 0.000 2.073 80 R HA -0.148 4.213 4.340 0.034 0.000 0.234 80 R C 2.331 178.569 176.300 -0.104 0.000 1.134 80 R CA 1.787 57.831 56.100 -0.093 0.000 0.952 80 R CB -0.428 29.803 30.300 -0.115 0.000 0.850 80 R HN 0.243 nan 8.270 nan 0.000 0.433 81 F N 0.776 120.570 119.950 -0.261 0.000 2.146 81 F HA -0.140 4.409 4.527 0.036 0.000 0.298 81 F C 1.956 177.583 175.800 -0.288 0.000 1.096 81 F CA 1.572 59.392 58.000 -0.301 0.000 1.275 81 F CB -0.257 38.540 39.000 -0.337 0.000 1.008 81 F HN 0.081 nan 8.300 nan 0.000 0.480 82 H N -0.759 118.179 119.070 -0.221 0.000 2.352 82 H HA -0.184 4.392 4.556 0.034 0.000 0.299 82 H C 1.730 176.839 175.328 -0.364 0.000 1.097 82 H CA 1.321 57.166 56.048 -0.337 0.000 1.311 82 H CB -0.074 29.570 29.762 -0.197 0.000 1.377 82 H HN 0.202 nan 8.280 nan 0.000 0.504 83 D N 0.182 120.495 120.400 -0.145 0.000 2.117 83 D HA -0.114 4.547 4.640 0.034 0.000 0.198 83 D C 2.101 178.263 176.300 -0.229 0.000 0.982 83 D CA 0.746 54.648 54.000 -0.163 0.000 0.828 83 D CB -0.081 40.652 40.800 -0.111 0.000 0.967 83 D HN 0.387 nan 8.370 nan 0.000 0.464 84 E N 0.504 120.525 120.200 -0.298 0.000 2.051 84 E HA -0.091 4.280 4.350 0.034 0.000 0.192 84 E C 2.413 178.774 176.600 -0.400 0.000 0.991 84 E CA 0.416 56.626 56.400 -0.318 0.000 0.799 84 E CB -0.406 29.094 29.700 -0.334 0.000 0.748 84 E HN 0.155 nan 8.360 nan 0.000 0.449 85 V N 0.750 120.252 119.914 -0.685 0.000 2.594 85 V HA -0.141 4.000 4.120 0.034 0.000 0.253 85 V C 2.098 178.035 176.094 -0.262 0.000 1.069 85 V CA 1.779 63.649 62.300 -0.716 0.000 1.082 85 V CB -0.679 30.502 31.823 -1.070 0.000 0.680 85 V HN 0.300 nan 8.190 nan 0.000 0.469 86 G N -0.367 108.262 108.800 -0.285 0.000 3.181 86 G HA2 0.055 4.036 3.960 0.034 0.000 0.219 86 G HA3 0.055 4.036 3.960 0.034 0.000 0.219 86 G C 0.512 175.263 174.900 -0.248 0.000 1.182 86 G CA -0.255 44.714 45.100 -0.218 0.000 0.791 86 G HN 0.419 nan 8.290 nan 0.000 0.537 87 K N -0.372 119.912 120.400 -0.193 0.000 2.098 87 K HA 0.392 4.732 4.320 0.034 0.000 0.258 87 K C 0.177 176.685 176.600 -0.152 0.000 0.973 87 K CA -0.962 55.200 56.287 -0.208 0.000 0.898 87 K CB 1.225 33.672 32.500 -0.088 0.000 1.057 87 K HN -0.065 nan 8.250 nan 0.000 0.447 88 F N 1.184 121.157 119.950 0.038 0.000 2.333 88 F HA -0.086 4.462 4.527 0.034 0.000 0.300 88 F C 2.389 178.199 175.800 0.017 0.000 1.083 88 F CA 0.979 58.994 58.000 0.025 0.000 1.395 88 F CB -0.412 38.593 39.000 0.009 0.000 1.056 88 F HN 0.594 nan 8.300 nan 0.000 0.529 89 R N -0.472 120.130 120.500 0.171 0.000 2.127 89 R HA -0.240 4.121 4.340 0.034 0.000 0.238 89 R C 2.058 178.438 176.300 0.134 0.000 1.134 89 R CA 1.809 57.981 56.100 0.121 0.000 0.975 89 R CB -0.529 29.825 30.300 0.089 0.000 0.865 89 R HN 0.338 nan 8.270 nan 0.000 0.447 90 F N -0.431 119.520 119.950 0.002 0.000 2.419 90 F HA 0.086 4.631 4.527 0.031 0.000 0.283 90 F C 1.552 177.372 175.800 0.033 0.000 1.044 90 F CA 0.067 58.064 58.000 -0.004 0.000 1.376 90 F CB -0.197 38.764 39.000 -0.064 0.000 1.131 90 F HN -0.091 nan 8.300 nan 0.000 0.585 91 L N 1.494 122.760 121.223 0.071 0.000 2.043 91 L HA -0.280 4.080 4.340 0.034 0.000 0.212 91 L C 2.033 178.884 176.870 -0.031 0.000 1.075 91 L CA 1.563 56.431 54.840 0.046 0.000 0.752 91 L CB -1.698 40.486 42.059 0.207 0.000 0.891 91 L HN 0.212 nan 8.230 nan 0.000 0.432 92 N N -0.384 118.325 118.700 0.015 0.000 2.149 92 N HA -0.174 4.586 4.740 0.034 0.000 0.188 92 N C 1.661 177.068 175.510 -0.172 0.000 1.019 92 N CA 0.948 53.959 53.050 -0.065 0.000 0.857 92 N CB -0.127 38.333 38.487 -0.046 0.000 0.997 92 N HN 0.369 nan 8.380 nan 0.000 0.426 93 E N 0.610 120.676 120.200 -0.223 0.000 2.153 93 E HA -0.069 4.301 4.350 0.034 0.000 0.194 93 E C 2.149 178.596 176.600 -0.254 0.000 0.988 93 E CA 0.410 56.660 56.400 -0.250 0.000 0.811 93 E CB -0.232 29.298 29.700 -0.284 0.000 0.746 93 E HN 0.443 nan 8.360 nan 0.000 0.466 94 L N 0.138 121.182 121.223 -0.298 0.000 2.095 94 L HA -0.030 4.331 4.340 0.034 0.000 0.204 94 L C 2.530 179.350 176.870 -0.083 0.000 1.080 94 L CA 0.601 55.338 54.840 -0.171 0.000 0.759 94 L CB -0.363 41.624 42.059 -0.120 0.000 0.914 94 L HN 0.048 nan 8.230 nan 0.000 0.439 95 I N 0.159 120.682 120.570 -0.079 0.000 2.335 95 I HA -0.313 3.878 4.170 0.034 0.000 0.251 95 I C 2.421 178.492 176.117 -0.076 0.000 1.129 95 I CA 1.453 62.720 61.300 -0.055 0.000 1.402 95 I CB -0.220 37.744 38.000 -0.059 0.000 1.069 95 I HN 0.237 nan 8.210 nan 0.000 0.424 96 K N 0.035 120.346 120.400 -0.149 0.000 2.211 96 K HA -0.079 4.262 4.320 0.034 0.000 0.203 96 K C 1.990 178.599 176.600 0.015 0.000 1.050 96 K CA 0.873 57.081 56.287 -0.131 0.000 0.945 96 K CB 0.046 32.417 32.500 -0.215 0.000 0.732 96 K HN 0.164 nan 8.250 nan 0.000 0.451 97 V N 0.872 120.776 119.914 -0.018 0.000 2.453 97 V HA -0.157 3.984 4.120 0.034 0.000 0.247 97 V C 2.059 178.165 176.094 0.020 0.000 1.048 97 V CA 1.630 63.931 62.300 0.001 0.000 1.049 97 V CB 0.066 31.877 31.823 -0.020 0.000 0.672 97 V HN 0.243 nan 8.190 nan 0.000 0.457 98 V N -2.722 117.204 119.914 0.020 0.000 3.608 98 V HA 0.234 4.375 4.120 0.034 0.000 0.269 98 V C 1.037 177.154 176.094 0.039 0.000 1.245 98 V CA 0.580 62.895 62.300 0.024 0.000 1.138 98 V CB 0.241 32.075 31.823 0.017 0.000 0.841 98 V HN 0.338 nan 8.190 nan 0.000 0.451 99 S N 1.401 117.145 115.700 0.074 0.000 2.475 99 S HA 0.482 4.972 4.470 0.034 0.000 0.281 99 S C -1.370 173.285 174.600 0.092 0.000 1.198 99 S CA -1.062 57.204 58.200 0.110 0.000 1.063 99 S CB 1.403 64.746 63.200 0.237 0.000 0.972 99 S HN 0.292 nan 8.310 nan 0.000 0.486 100 P HA -0.049 nan 4.420 nan 0.000 0.225 100 P C 0.597 177.873 177.300 -0.041 0.000 1.148 100 P CA 0.892 63.993 63.100 0.002 0.000 0.779 100 P CB -0.029 31.665 31.700 -0.011 0.000 0.780 101 K N -2.995 117.360 120.400 -0.075 0.000 2.426 101 K HA 0.025 4.365 4.320 0.034 0.000 0.193 101 K C 0.618 176.885 176.600 -0.555 0.000 1.028 101 K CA 0.660 56.779 56.287 -0.280 0.000 1.047 101 K CB -0.216 32.087 32.500 -0.328 0.000 0.821 101 K HN 0.160 nan 8.250 nan 0.000 0.513 102 Y N 0.376 120.667 120.300 -0.015 0.000 2.954 102 Y HA 0.269 4.839 4.550 0.034 0.000 0.144 102 Y C 1.600 177.492 175.900 -0.013 0.000 0.882 102 Y CA -0.534 57.558 58.100 -0.014 0.000 1.796 102 Y CB 0.274 38.724 38.460 -0.016 0.000 1.228 102 Y HN -0.252 nan 8.280 nan 0.000 0.369 103 L N 0.036 121.364 121.223 0.174 0.000 2.585 103 L HA 0.236 4.597 4.340 0.034 0.000 0.226 103 L C 2.107 179.006 176.870 0.049 0.000 1.113 103 L CA 0.565 55.453 54.840 0.080 0.000 0.876 103 L CB -0.327 41.767 42.059 0.058 0.000 1.072 103 L HN 0.557 nan 8.230 nan 0.000 0.468 104 G N -0.448 108.385 108.800 0.056 0.000 2.448 104 G HA2 -0.213 3.767 3.960 0.034 0.000 0.219 104 G HA3 -0.213 3.767 3.960 0.034 0.000 0.219 104 G C 1.675 176.586 174.900 0.017 0.000 1.127 104 G CA 0.850 45.971 45.100 0.034 0.000 0.766 104 G HN 0.290 nan 8.290 nan 0.000 0.552 105 S N 0.117 115.823 115.700 0.011 0.000 2.428 105 S HA -0.015 4.476 4.470 0.034 0.000 0.230 105 S C 2.006 176.608 174.600 0.003 0.000 1.014 105 S CA 0.689 58.890 58.200 0.002 0.000 0.957 105 S CB -0.019 63.176 63.200 -0.007 0.000 0.784 105 S HN 0.657 nan 8.310 nan 0.000 0.499 106 R N 0.844 121.349 120.500 0.007 0.000 2.652 106 R HA 0.249 4.609 4.340 0.034 0.000 0.372 106 R C -0.807 175.498 176.300 0.008 0.000 1.104 106 R CA -0.154 55.950 56.100 0.006 0.000 1.072 106 R CB -0.280 30.023 30.300 0.006 0.000 1.367 106 R HN 0.008 nan 8.270 nan 0.000 0.577 107 T N 1.885 116.445 114.554 0.010 0.000 2.829 107 T HA 0.206 4.576 4.350 0.034 0.000 0.282 107 T C 0.171 174.878 174.700 0.012 0.000 0.990 107 T CA -0.385 61.722 62.100 0.011 0.000 1.028 107 T CB 1.789 70.664 68.868 0.011 0.000 0.951 107 T HN 0.372 nan 8.240 nan 0.000 0.460 108 S N 2.038 117.746 115.700 0.014 0.000 2.573 108 S HA 0.093 4.584 4.470 0.034 0.000 0.277 108 S C 1.173 175.782 174.600 0.015 0.000 1.346 108 S CA -0.425 57.784 58.200 0.015 0.000 1.034 108 S CB 0.749 63.961 63.200 0.021 0.000 0.879 108 S HN 0.718 nan 8.310 nan 0.000 0.528 109 E N 1.285 121.492 120.200 0.012 0.000 2.204 109 E HA -0.110 4.260 4.350 0.034 0.000 0.195 109 E C 1.903 178.513 176.600 0.015 0.000 0.990 109 E CA 1.277 57.684 56.400 0.011 0.000 0.821 109 E CB -0.124 29.580 29.700 0.007 0.000 0.750 109 E HN 0.782 nan 8.360 nan 0.000 0.477 110 K N -0.247 120.164 120.400 0.020 0.000 2.020 110 K HA -0.171 4.169 4.320 0.034 0.000 0.212 110 K C 1.878 178.497 176.600 0.032 0.000 1.050 110 K CA 1.647 57.951 56.287 0.028 0.000 0.929 110 K CB -0.128 32.393 32.500 0.036 0.000 0.714 110 K HN 0.053 nan 8.250 nan 0.000 0.443 111 V N 1.535 121.468 119.914 0.031 0.000 2.358 111 V HA -0.208 3.932 4.120 0.034 0.000 0.246 111 V C 2.169 178.277 176.094 0.022 0.000 1.047 111 V CA 1.702 64.020 62.300 0.030 0.000 1.035 111 V CB -0.326 31.512 31.823 0.025 0.000 0.658 111 V HN 0.347 nan 8.190 nan 0.000 0.452 112 K N 0.238 120.649 120.400 0.018 0.000 2.026 112 K HA -0.176 4.165 4.320 0.034 0.000 0.208 112 K C 1.938 178.548 176.600 0.017 0.000 1.048 112 K CA 1.919 58.216 56.287 0.016 0.000 0.929 112 K CB -0.362 32.146 32.500 0.013 0.000 0.713 112 K HN 0.562 nan 8.250 nan 0.000 0.439 113 N N 0.724 119.434 118.700 0.017 0.000 2.166 113 N HA -0.175 4.585 4.740 0.034 0.000 0.186 113 N C 1.780 177.299 175.510 0.015 0.000 1.019 113 N CA 0.773 53.832 53.050 0.016 0.000 0.856 113 N CB 0.007 38.502 38.487 0.014 0.000 0.993 113 N HN 0.009 nan 8.380 nan 0.000 0.426 114 K N 1.796 122.206 120.400 0.016 0.000 2.026 114 K HA -0.039 4.301 4.320 0.034 0.000 0.208 114 K C 1.664 178.255 176.600 -0.015 0.000 1.048 114 K CA 1.131 57.423 56.287 0.009 0.000 0.929 114 K CB -0.410 32.106 32.500 0.026 0.000 0.713 114 K HN 0.136 nan 8.250 nan 0.000 0.439 115 I N 0.473 121.044 120.570 0.001 0.000 2.151 115 I HA -0.320 3.871 4.170 0.034 0.000 0.243 115 I C 2.123 178.231 176.117 -0.014 0.000 1.080 115 I CA 1.302 62.599 61.300 -0.005 0.000 1.339 115 I CB -0.247 37.766 38.000 0.021 0.000 1.039 115 I HN 0.150 nan 8.210 nan 0.000 0.409 116 L N 0.044 121.286 121.223 0.030 0.000 2.093 116 L HA -0.198 4.162 4.340 0.034 0.000 0.208 116 L C 2.475 179.402 176.870 0.095 0.000 1.085 116 L CA 1.397 56.301 54.840 0.107 0.000 0.755 116 L CB -0.614 41.505 42.059 0.100 0.000 0.904 116 L HN 0.266 nan 8.230 nan 0.000 0.435 117 E N 0.224 120.432 120.200 0.013 0.000 2.077 117 E HA -0.211 4.160 4.350 0.034 0.000 0.193 117 E C 2.359 178.870 176.600 -0.150 0.000 0.989 117 E CA 1.054 57.446 56.400 -0.014 0.000 0.800 117 E CB -0.087 29.602 29.700 -0.017 0.000 0.746 117 E HN 0.441 nan 8.360 nan 0.000 0.452 118 L N 0.597 121.636 121.223 -0.306 0.000 2.027 118 L HA -0.192 4.169 4.340 0.034 0.000 0.206 118 L C 2.490 178.665 176.870 -1.158 0.000 1.074 118 L CA 0.833 55.216 54.840 -0.762 0.000 0.745 118 L CB -0.373 41.215 42.059 -0.786 0.000 0.898 118 L HN 0.188 nan 8.230 nan 0.000 0.433 119 L N -1.352 119.481 121.223 -0.649 0.000 2.012 119 L HA -0.301 4.059 4.340 0.034 0.000 0.210 119 L C 2.679 179.314 176.870 -0.390 0.000 1.073 119 L CA 1.545 56.191 54.840 -0.324 0.000 0.748 119 L CB -0.754 41.361 42.059 0.094 0.000 0.891 119 L HN 0.222 nan 8.230 nan 0.000 0.431 120 Y N 1.154 121.101 120.300 -0.588 0.000 2.114 120 Y HA -0.364 4.206 4.550 0.033 0.000 0.282 120 Y C 2.982 178.628 175.900 -0.424 0.000 1.165 120 Y CA 1.766 59.401 58.100 -0.775 0.000 1.148 120 Y CB -0.570 37.562 38.460 -0.547 0.000 0.972 120 Y HN 0.306 nan 8.280 nan 0.000 0.504 121 S N -0.647 114.733 115.700 -0.533 0.000 2.399 121 S HA -0.208 4.283 4.470 0.034 0.000 0.231 121 S C 1.818 176.240 174.600 -0.297 0.000 1.022 121 S CA 1.261 59.187 58.200 -0.457 0.000 0.983 121 S CB -1.053 61.963 63.200 -0.306 0.000 0.803 121 S HN 0.622 nan 8.310 nan 0.000 0.480 122 W N 2.710 123.869 121.300 -0.236 0.000 2.476 122 W HA 0.099 4.777 4.660 0.029 0.000 0.281 122 W C 2.929 179.304 176.519 -0.240 0.000 1.230 122 W CA 1.135 58.363 57.345 -0.195 0.000 1.287 122 W CB -1.776 27.614 29.460 -0.117 0.000 1.108 122 W HN 0.618 nan 8.180 nan 0.000 0.567 123 T N -1.913 112.559 114.554 -0.136 0.000 2.833 123 T HA -0.140 4.230 4.350 0.034 0.000 0.269 123 T C 1.795 176.372 174.700 -0.205 0.000 1.054 123 T CA 1.669 63.663 62.100 -0.178 0.000 1.135 123 T CB -0.770 67.940 68.868 -0.263 0.000 0.869 123 T HN -0.069 nan 8.240 nan 0.000 0.466 124 V N 1.137 120.859 119.914 -0.320 0.000 2.500 124 V HA 0.261 4.402 4.120 0.034 0.000 0.243 124 V C 2.992 179.004 176.094 -0.137 0.000 1.039 124 V CA 1.436 63.585 62.300 -0.252 0.000 1.053 124 V CB -0.876 30.727 31.823 -0.367 0.000 0.695 124 V HN 0.638 nan 8.190 nan 0.000 0.463 125 G N -0.734 108.003 108.800 -0.105 0.000 2.551 125 G HA2 0.075 4.056 3.960 0.034 0.000 0.216 125 G HA3 0.075 4.056 3.960 0.034 0.000 0.216 125 G C 0.708 175.565 174.900 -0.071 0.000 1.137 125 G CA 0.188 45.258 45.100 -0.050 0.000 0.798 125 G HN 0.446 nan 8.290 nan 0.000 0.536 126 L N 1.373 122.549 121.223 -0.079 0.000 2.594 126 L HA 0.286 4.646 4.340 0.034 0.000 0.245 126 L C -1.668 175.143 176.870 -0.099 0.000 1.460 126 L CA -1.279 53.478 54.840 -0.138 0.000 0.865 126 L CB 2.501 44.412 42.059 -0.246 0.000 1.131 126 L HN -0.072 nan 8.230 nan 0.000 0.506 127 P HA -0.128 nan 4.420 nan 0.000 0.226 127 P C 0.667 177.936 177.300 -0.052 0.000 1.153 127 P CA 0.959 64.025 63.100 -0.056 0.000 0.777 127 P CB 0.352 32.025 31.700 -0.045 0.000 0.794 128 E N 0.106 120.266 120.200 -0.067 0.000 2.274 128 E HA -0.095 4.275 4.350 0.034 0.000 0.194 128 E C 0.699 177.257 176.600 -0.070 0.000 0.996 128 E CA 0.697 57.061 56.400 -0.061 0.000 0.840 128 E CB -0.868 28.795 29.700 -0.061 0.000 0.772 128 E HN 0.281 nan 8.360 nan 0.000 0.491 129 E N 1.656 121.800 120.200 -0.092 0.000 1.852 129 E HA 0.015 4.385 4.350 0.034 0.000 0.276 129 E C 1.040 177.595 176.600 -0.074 0.000 1.163 129 E CA 0.017 56.355 56.400 -0.103 0.000 1.117 129 E CB 0.665 30.279 29.700 -0.143 0.000 1.124 129 E HN 0.252 nan 8.360 nan 0.000 0.458 130 V N -0.103 119.775 119.914 -0.060 0.000 2.759 130 V HA -0.199 3.941 4.120 0.034 0.000 0.256 130 V C 1.701 177.786 176.094 -0.016 0.000 1.080 130 V CA 1.084 63.370 62.300 -0.023 0.000 1.101 130 V CB -0.436 31.383 31.823 -0.006 0.000 0.698 130 V HN 0.239 nan 8.190 nan 0.000 0.477 131 K N 0.307 120.642 120.400 -0.107 0.000 2.288 131 K HA 0.207 4.548 4.320 0.034 0.000 0.201 131 K C 1.974 178.521 176.600 -0.088 0.000 1.048 131 K CA 1.320 57.480 56.287 -0.211 0.000 0.956 131 K CB -0.227 31.818 32.500 -0.758 0.000 0.746 131 K HN 0.497 nan 8.250 nan 0.000 0.461 132 I N 0.813 121.366 120.570 -0.027 0.000 2.353 132 I HA -0.218 3.973 4.170 0.034 0.000 0.248 132 I C 2.421 178.638 176.117 0.166 0.000 1.119 132 I CA 0.874 62.236 61.300 0.103 0.000 1.417 132 I CB -0.276 37.805 38.000 0.135 0.000 1.078 132 I HN 0.109 nan 8.210 nan 0.000 0.421 133 A N 0.378 123.270 122.820 0.120 0.000 1.929 133 A HA -0.220 4.121 4.320 0.034 0.000 0.216 133 A C 2.302 180.007 177.584 0.201 0.000 1.176 133 A CA 1.576 53.706 52.037 0.154 0.000 0.628 133 A CB -0.520 18.536 19.000 0.093 0.000 0.816 133 A HN 0.479 nan 8.150 nan 0.000 0.444 134 E N 0.170 120.484 120.200 0.189 0.000 2.051 134 E HA -0.136 4.234 4.350 0.034 0.000 0.192 134 E C 2.115 178.866 176.600 0.252 0.000 0.991 134 E CA 1.149 57.683 56.400 0.223 0.000 0.799 134 E CB -0.298 29.578 29.700 0.293 0.000 0.748 134 E HN 0.501 nan 8.360 nan 0.000 0.449 135 A N 0.348 123.366 122.820 0.329 0.000 1.883 135 A HA -0.234 4.107 4.320 0.034 0.000 0.217 135 A C 2.112 179.829 177.584 0.221 0.000 1.186 135 A CA 1.707 53.922 52.037 0.296 0.000 0.624 135 A CB -1.086 18.115 19.000 0.335 0.000 0.822 135 A HN 0.601 nan 8.150 nan 0.000 0.444 136 Y N 0.242 120.619 120.300 0.129 0.000 2.242 136 Y HA -0.192 4.379 4.550 0.034 0.000 0.291 136 Y C 2.626 178.579 175.900 0.087 0.000 1.137 136 Y CA 2.225 60.388 58.100 0.105 0.000 1.181 136 Y CB -0.329 38.202 38.460 0.118 0.000 0.989 136 Y HN 0.487 nan 8.280 nan 0.000 0.527 137 Q N -0.079 119.817 119.800 0.160 0.000 2.124 137 Q HA -0.213 4.147 4.340 0.034 0.000 0.202 137 Q C 2.316 178.315 176.000 -0.001 0.000 0.977 137 Q CA 2.092 57.934 55.803 0.064 0.000 0.850 137 Q CB -0.475 28.327 28.738 0.107 0.000 0.901 137 Q HN 0.524 nan 8.270 nan 0.000 0.429 138 M N -0.253 119.361 119.600 0.022 0.000 2.117 138 M HA -0.130 4.370 4.480 0.034 0.000 0.262 138 M C 1.697 177.970 176.300 -0.045 0.000 1.065 138 M CA 1.559 56.857 55.300 -0.003 0.000 1.114 138 M CB -0.374 32.233 32.600 0.011 0.000 1.361 138 M HN 0.457 nan 8.290 nan 0.000 0.408 139 L N 0.218 121.393 121.223 -0.081 0.000 2.131 139 L HA -0.230 4.131 4.340 0.034 0.000 0.210 139 L C 2.390 179.155 176.870 -0.174 0.000 1.092 139 L CA 1.217 55.981 54.840 -0.127 0.000 0.759 139 L CB -0.538 41.426 42.059 -0.159 0.000 0.903 139 L HN 0.310 nan 8.230 nan 0.000 0.435 140 K N 0.180 120.440 120.400 -0.233 0.000 2.026 140 K HA -0.177 4.164 4.320 0.034 0.000 0.208 140 K C 2.130 178.676 176.600 -0.091 0.000 1.048 140 K CA 1.267 57.447 56.287 -0.178 0.000 0.929 140 K CB -0.118 32.279 32.500 -0.172 0.000 0.713 140 K HN 0.180 nan 8.250 nan 0.000 0.439 141 K N 0.528 120.890 120.400 -0.064 0.000 2.097 141 K HA -0.095 4.246 4.320 0.034 0.000 0.206 141 K C 2.004 178.584 176.600 -0.034 0.000 1.049 141 K CA 1.012 57.278 56.287 -0.036 0.000 0.933 141 K CB 0.147 32.635 32.500 -0.021 0.000 0.717 141 K HN 0.103 nan 8.250 nan 0.000 0.442 142 Q N -0.858 118.918 119.800 -0.039 0.000 2.444 142 Q HA 0.044 4.405 4.340 0.034 0.000 0.206 142 Q C 1.016 176.996 176.000 -0.033 0.000 0.948 142 Q CA 0.863 56.648 55.803 -0.029 0.000 0.946 142 Q CB 1.103 29.828 28.738 -0.021 0.000 1.027 142 Q HN 0.556 nan 8.270 nan 0.000 0.513 143 G N 0.686 109.458 108.800 -0.047 0.000 2.157 143 G HA2 -0.278 3.703 3.960 0.034 0.000 0.239 143 G HA3 -0.278 3.703 3.960 0.034 0.000 0.239 143 G C 0.800 175.670 174.900 -0.050 0.000 0.982 143 G CA 0.383 45.456 45.100 -0.045 0.000 0.650 143 G HN 0.352 nan 8.290 nan 0.000 0.527 144 I N 0.426 120.961 120.570 -0.059 0.000 2.233 144 I HA 0.059 4.249 4.170 0.034 0.000 0.243 144 I C 1.537 177.609 176.117 -0.074 0.000 1.093 144 I CA 1.116 62.384 61.300 -0.055 0.000 1.380 144 I CB 0.069 38.043 38.000 -0.044 0.000 1.067 144 I HN 0.084 nan 8.210 nan 0.000 0.413 145 V N 3.250 123.086 119.914 -0.129 0.000 2.339 145 V HA 0.318 4.459 4.120 0.034 0.000 0.261 145 V C 0.154 176.183 176.094 -0.109 0.000 1.058 145 V CA -0.265 61.946 62.300 -0.148 0.000 0.897 145 V CB -0.393 31.234 31.823 -0.326 0.000 1.052 145 V HN 0.311 nan 8.190 nan 0.000 0.480 146 K N 0.000 120.359 120.400 -0.068 0.000 2.780 146 K HA 0.000 4.341 4.320 0.034 0.000 0.191 146 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 146 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543