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 2bhm_1_A DATA FIRST_RESID 97 DATA SEQUENCE SYDTVMDKYW LSQYVIARET YDWYTLQKDY ETVGMLSSPS EGQSYASQFQ DATA SEQUENCE GDKALDKQYG SNVRTSVTIV SIVPNGKGIG TVRFAKTTKR XXXXGDGETT DATA SEQUENCE HWIATIGYQY VNPSLMSESA RLTNPLGFNV TSYRVDPEM 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 97 S HA 0.000 nan 4.470 nan 0.000 0.327 97 S C 0.000 174.677 174.600 0.129 0.000 1.055 97 S CA 0.000 58.261 58.200 0.101 0.000 1.107 97 S CB 0.000 63.259 63.200 0.098 0.000 0.593 98 Y N 1.750 122.064 120.300 0.023 0.000 2.165 98 Y HA -0.083 4.466 4.550 -0.000 0.000 0.286 98 Y C 1.469 177.389 175.900 0.034 0.000 1.155 98 Y CA 2.710 60.822 58.100 0.019 0.000 1.164 98 Y CB -0.764 37.700 38.460 0.007 0.000 0.978 98 Y HN 0.823 nan 8.280 nan 0.000 0.513 99 D N -1.185 119.229 120.400 0.023 0.000 2.178 99 D HA -0.156 4.484 4.640 -0.001 0.000 0.201 99 D C 2.025 178.330 176.300 0.008 0.000 0.980 99 D CA 1.913 55.889 54.000 -0.040 0.000 0.842 99 D CB -0.497 40.334 40.800 0.052 0.000 0.948 99 D HN 0.322 nan 8.370 nan 0.000 0.472 100 T N 0.012 114.592 114.554 0.043 0.000 2.821 100 T HA -0.087 4.263 4.350 -0.001 0.000 0.267 100 T C 2.161 176.884 174.700 0.038 0.000 1.046 100 T CA 0.590 62.733 62.100 0.072 0.000 1.139 100 T CB -0.290 68.621 68.868 0.073 0.000 0.871 100 T HN 0.009 nan 8.240 nan 0.000 0.454 101 V N 1.320 121.223 119.914 -0.019 0.000 2.358 101 V HA -0.130 3.990 4.120 -0.001 0.000 0.246 101 V C 2.448 178.506 176.094 -0.061 0.000 1.047 101 V CA 1.529 63.803 62.300 -0.042 0.000 1.035 101 V CB -0.547 31.237 31.823 -0.066 0.000 0.658 101 V HN 0.373 nan 8.190 nan 0.000 0.452 102 M N 0.592 120.119 119.600 -0.123 0.000 2.159 102 M HA -0.153 4.327 4.480 -0.001 0.000 0.263 102 M C 1.595 178.000 176.300 0.176 0.000 1.063 102 M CA 1.743 57.018 55.300 -0.041 0.000 1.110 102 M CB -0.831 31.677 32.600 -0.154 0.000 1.374 102 M HN 0.310 nan 8.290 nan 0.000 0.411 103 D N -0.075 120.439 120.400 0.190 0.000 2.117 103 D HA -0.136 4.503 4.640 -0.001 0.000 0.198 103 D C 1.931 178.231 176.300 -0.002 0.000 0.982 103 D CA 1.263 55.392 54.000 0.214 0.000 0.828 103 D CB -0.269 40.709 40.800 0.298 0.000 0.967 103 D HN 0.428 nan 8.370 nan 0.000 0.464 104 K N -0.257 120.146 120.400 0.004 0.000 2.097 104 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 104 K C 2.162 178.685 176.600 -0.129 0.000 1.049 104 K CA 0.806 57.068 56.287 -0.043 0.000 0.933 104 K CB -0.271 32.227 32.500 -0.004 0.000 0.717 104 K HN 0.186 nan 8.250 nan 0.000 0.442 105 Y N 0.210 120.340 120.300 -0.284 0.000 2.114 105 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 105 Y C 1.711 177.214 175.900 -0.662 0.000 1.143 105 Y CA 1.551 59.362 58.100 -0.481 0.000 1.135 105 Y CB -0.469 37.617 38.460 -0.624 0.000 0.980 105 Y HN 0.084 nan 8.280 nan 0.000 0.499 106 W N 0.151 121.138 121.300 -0.522 0.000 2.388 106 W HA -0.121 4.539 4.660 -0.001 0.000 0.294 106 W C 2.265 178.257 176.519 -0.878 0.000 1.212 106 W CA 1.101 57.836 57.345 -1.016 0.000 1.271 106 W CB -0.519 27.847 29.460 -1.823 0.000 1.126 106 W HN 0.065 nan 8.180 nan 0.000 0.535 107 L N -0.578 120.389 121.223 -0.427 0.000 2.046 107 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 107 L C 2.691 179.488 176.870 -0.121 0.000 1.077 107 L CA 1.502 56.242 54.840 -0.166 0.000 0.747 107 L CB -1.121 40.863 42.059 -0.126 0.000 0.896 107 L HN -0.057 nan 8.230 nan 0.000 0.432 108 S N -0.888 114.672 115.700 -0.234 0.000 2.348 108 S HA -0.205 4.264 4.470 -0.001 0.000 0.221 108 S C 2.057 176.485 174.600 -0.286 0.000 1.033 108 S CA 1.165 59.227 58.200 -0.231 0.000 1.010 108 S CB -0.072 62.977 63.200 -0.252 0.000 0.891 108 S HN 0.368 nan 8.310 nan 0.000 0.442 109 Q N -0.287 119.232 119.800 -0.469 0.000 2.112 109 Q HA -0.156 4.184 4.340 -0.001 0.000 0.206 109 Q C 1.856 177.744 176.000 -0.186 0.000 0.987 109 Q CA 1.725 57.285 55.803 -0.404 0.000 0.858 109 Q CB -0.821 27.576 28.738 -0.568 0.000 0.905 109 Q HN 0.772 nan 8.270 nan 0.000 0.420 110 Y N 0.930 121.101 120.300 -0.216 0.000 2.114 110 Y HA -0.223 4.326 4.550 -0.000 0.000 0.284 110 Y C 2.355 178.125 175.900 -0.216 0.000 1.143 110 Y CA 1.302 59.316 58.100 -0.143 0.000 1.135 110 Y CB -0.316 38.147 38.460 0.004 0.000 0.980 110 Y HN -0.142 nan 8.280 nan 0.000 0.499 111 V N 0.420 120.257 119.914 -0.128 0.000 2.295 111 V HA -0.344 3.776 4.120 -0.001 0.000 0.246 111 V C 2.412 178.299 176.094 -0.345 0.000 1.049 111 V CA 2.219 64.354 62.300 -0.275 0.000 1.024 111 V CB -0.714 30.929 31.823 -0.300 0.000 0.648 111 V HN 0.439 nan 8.190 nan 0.000 0.447 112 I N 0.294 120.706 120.570 -0.263 0.000 2.208 112 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 112 I C 2.599 178.599 176.117 -0.195 0.000 1.097 112 I CA 1.681 62.861 61.300 -0.200 0.000 1.363 112 I CB -0.521 37.383 38.000 -0.160 0.000 1.051 112 I HN 0.319 nan 8.210 nan 0.000 0.413 113 A N 0.396 123.062 122.820 -0.257 0.000 1.897 113 A HA -0.206 4.114 4.320 -0.001 0.000 0.215 113 A C 2.405 179.814 177.584 -0.290 0.000 1.181 113 A CA 1.592 53.476 52.037 -0.256 0.000 0.620 113 A CB -0.505 18.319 19.000 -0.294 0.000 0.821 113 A HN 0.343 nan 8.150 nan 0.000 0.443 114 R N -0.652 119.556 120.500 -0.487 0.000 2.093 114 R HA -0.042 4.298 4.340 -0.001 0.000 0.224 114 R C 1.334 177.593 176.300 -0.068 0.000 1.101 114 R CA 1.253 57.091 56.100 -0.436 0.000 0.979 114 R CB -0.017 29.733 30.300 -0.917 0.000 0.877 114 R HN 0.325 nan 8.270 nan 0.000 0.441 115 E N 0.016 120.146 120.200 -0.117 0.000 2.478 115 E HA 0.034 4.384 4.350 -0.001 0.000 0.194 115 E C -0.155 176.503 176.600 0.096 0.000 1.045 115 E CA 0.409 56.814 56.400 0.007 0.000 0.868 115 E CB 0.586 30.221 29.700 -0.109 0.000 0.885 115 E HN 0.174 nan 8.360 nan 0.000 0.505 116 T N 0.991 115.590 114.554 0.074 0.000 2.856 116 T HA 0.210 4.559 4.350 -0.001 0.000 0.292 116 T C -0.739 174.090 174.700 0.215 0.000 0.980 116 T CA -0.187 61.985 62.100 0.119 0.000 1.091 116 T CB 0.628 69.519 68.868 0.038 0.000 0.936 116 T HN -0.019 nan 8.240 nan 0.000 0.503 117 Y N 3.139 123.535 120.300 0.160 0.000 2.326 117 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 117 Y C -0.871 175.142 175.900 0.188 0.000 0.962 117 Y CA -1.101 57.132 58.100 0.223 0.000 1.167 117 Y CB 1.006 39.637 38.460 0.284 0.000 1.148 117 Y HN 0.524 nan 8.280 nan 0.000 0.463 118 D N 6.271 126.384 120.400 -0.478 0.000 2.613 118 D HA -0.025 4.615 4.640 -0.001 0.000 0.230 118 D C 0.346 176.445 176.300 -0.334 0.000 1.365 118 D CA -0.459 53.403 54.000 -0.230 0.000 0.976 118 D CB 0.410 41.193 40.800 -0.028 0.000 1.415 118 D HN 0.877 nan 8.370 nan 0.000 0.589 119 W N 3.903 124.921 121.300 -0.469 0.000 2.290 119 W HA -0.284 4.376 4.660 -0.000 0.000 0.311 119 W C 0.027 176.248 176.519 -0.495 0.000 1.238 119 W CA 1.300 58.344 57.345 -0.502 0.000 1.255 119 W CB 0.111 29.247 29.460 -0.541 0.000 1.145 119 W HN 0.527 nan 8.180 nan 0.000 0.506 120 Y N -0.389 119.848 120.300 -0.105 0.000 2.471 120 Y HA 0.064 4.614 4.550 -0.001 0.000 0.286 120 Y C 1.885 177.675 175.900 -0.183 0.000 1.188 120 Y CA 1.026 59.031 58.100 -0.158 0.000 1.286 120 Y CB -0.283 38.171 38.460 -0.010 0.000 1.072 120 Y HN -0.240 nan 8.280 nan 0.000 0.517 121 T N -1.329 113.146 114.554 -0.131 0.000 3.041 121 T HA 0.031 4.381 4.350 -0.001 0.000 0.276 121 T C 1.512 176.087 174.700 -0.208 0.000 0.948 121 T CA -0.108 61.920 62.100 -0.121 0.000 0.885 121 T CB 0.007 68.837 68.868 -0.065 0.000 1.175 121 T HN 0.115 nan 8.240 nan 0.000 0.529 122 L N 2.257 123.272 121.223 -0.347 0.000 1.976 122 L HA -0.180 4.160 4.340 -0.001 0.000 0.223 122 L C 2.456 179.119 176.870 -0.346 0.000 1.081 122 L CA 2.169 56.759 54.840 -0.417 0.000 0.784 122 L CB -0.514 41.166 42.059 -0.630 0.000 0.896 122 L HN 0.236 nan 8.230 nan 0.000 0.438 123 Q N -0.907 118.670 119.800 -0.372 0.000 2.170 123 Q HA -0.276 4.064 4.340 -0.001 0.000 0.203 123 Q C 2.346 178.279 176.000 -0.112 0.000 0.976 123 Q CA 2.004 57.647 55.803 -0.268 0.000 0.858 123 Q CB -0.127 28.447 28.738 -0.273 0.000 0.907 123 Q HN 0.572 nan 8.270 nan 0.000 0.433 124 K N -0.082 120.250 120.400 -0.114 0.000 2.062 124 K HA -0.156 4.164 4.320 -0.001 0.000 0.205 124 K C 1.303 177.874 176.600 -0.049 0.000 1.051 124 K CA 1.581 57.830 56.287 -0.063 0.000 0.941 124 K CB 0.114 32.577 32.500 -0.063 0.000 0.719 124 K HN 0.192 nan 8.250 nan 0.000 0.440 125 D N -0.093 120.266 120.400 -0.067 0.000 2.117 125 D HA -0.179 4.460 4.640 -0.001 0.000 0.198 125 D C 1.712 177.983 176.300 -0.048 0.000 0.982 125 D CA 0.989 54.944 54.000 -0.074 0.000 0.828 125 D CB -0.426 40.332 40.800 -0.070 0.000 0.967 125 D HN 0.275 nan 8.370 nan 0.000 0.464 126 Y N 1.568 121.788 120.300 -0.132 0.000 2.207 126 Y HA -0.215 4.334 4.550 -0.001 0.000 0.287 126 Y C 2.226 178.095 175.900 -0.051 0.000 1.156 126 Y CA 1.786 59.865 58.100 -0.035 0.000 1.182 126 Y CB 0.123 38.465 38.460 -0.196 0.000 0.979 126 Y HN -0.033 nan 8.280 nan 0.000 0.521 127 E N -1.312 118.941 120.200 0.088 0.000 2.158 127 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 127 E C 1.918 178.487 176.600 -0.053 0.000 0.982 127 E CA 1.267 57.682 56.400 0.025 0.000 0.823 127 E CB 0.066 29.792 29.700 0.043 0.000 0.766 127 E HN 0.451 nan 8.360 nan 0.000 0.468 128 T N 0.222 114.732 114.554 -0.073 0.000 2.701 128 T HA -0.121 4.228 4.350 -0.001 0.000 0.263 128 T C 1.934 176.560 174.700 -0.123 0.000 1.040 128 T CA 1.290 63.349 62.100 -0.069 0.000 1.147 128 T CB -0.202 68.620 68.868 -0.075 0.000 0.865 128 T HN 0.008 nan 8.240 nan 0.000 0.426 129 V N 1.650 121.383 119.914 -0.302 0.000 2.332 129 V HA -0.162 3.957 4.120 -0.001 0.000 0.248 129 V C 2.859 178.787 176.094 -0.278 0.000 1.055 129 V CA 2.018 64.034 62.300 -0.474 0.000 1.038 129 V CB -1.523 29.612 31.823 -1.146 0.000 0.651 129 V HN 0.611 nan 8.190 nan 0.000 0.450 130 G N 0.807 109.442 108.800 -0.275 0.000 2.459 130 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.217 130 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.217 130 G C 1.612 176.458 174.900 -0.091 0.000 1.183 130 G CA 1.476 46.468 45.100 -0.179 0.000 0.776 130 G HN 0.636 nan 8.290 nan 0.000 0.552 131 M N -0.538 119.025 119.600 -0.061 0.000 2.296 131 M HA 0.260 4.740 4.480 -0.001 0.000 0.265 131 M C 1.904 178.184 176.300 -0.033 0.000 1.064 131 M CA 1.368 56.647 55.300 -0.035 0.000 1.109 131 M CB -0.297 32.296 32.600 -0.012 0.000 1.396 131 M HN 0.072 nan 8.290 nan 0.000 0.430 132 L N 1.524 122.750 121.223 0.006 0.000 2.591 132 L HA 0.218 4.558 4.340 -0.001 0.000 0.228 132 L C 0.244 177.055 176.870 -0.098 0.000 1.133 132 L CA -0.390 54.471 54.840 0.035 0.000 0.880 132 L CB -0.464 41.762 42.059 0.278 0.000 1.033 132 L HN 0.461 nan 8.230 nan 0.000 0.450 133 S N -2.030 113.618 115.700 -0.086 0.000 2.595 133 S HA 0.495 4.965 4.470 -0.001 0.000 0.281 133 S C -0.070 174.462 174.600 -0.114 0.000 1.117 133 S CA -0.795 57.321 58.200 -0.140 0.000 0.873 133 S CB 1.819 64.981 63.200 -0.063 0.000 1.108 133 S HN 0.147 nan 8.310 nan 0.000 0.477 134 S N 0.479 116.106 115.700 -0.122 0.000 2.580 134 S HA 0.242 4.712 4.470 -0.001 0.000 0.261 134 S C -1.905 172.665 174.600 -0.050 0.000 1.366 134 S CA -0.419 57.729 58.200 -0.086 0.000 0.996 134 S CB -0.598 62.552 63.200 -0.082 0.000 0.902 134 S HN 0.514 nan 8.310 nan 0.000 0.566 135 P HA -0.091 nan 4.420 nan 0.000 0.215 135 P C 2.070 179.368 177.300 -0.003 0.000 1.157 135 P CA 1.796 64.885 63.100 -0.018 0.000 0.863 135 P CB -0.264 31.427 31.700 -0.015 0.000 0.787 136 S N -0.492 115.206 115.700 -0.004 0.000 2.359 136 S HA -0.210 4.260 4.470 -0.001 0.000 0.224 136 S C 1.969 176.586 174.600 0.028 0.000 1.035 136 S CA 1.275 59.482 58.200 0.011 0.000 1.018 136 S CB -1.238 61.965 63.200 0.005 0.000 0.876 136 S HN 0.020 nan 8.310 nan 0.000 0.448 137 E N 1.558 121.772 120.200 0.023 0.000 2.107 137 E HA 0.048 4.398 4.350 -0.001 0.000 0.191 137 E C 2.321 178.964 176.600 0.071 0.000 0.982 137 E CA 1.035 57.469 56.400 0.056 0.000 0.809 137 E CB -1.134 28.590 29.700 0.040 0.000 0.756 137 E HN 0.651 nan 8.360 nan 0.000 0.459 138 G N 0.984 109.803 108.800 0.032 0.000 2.446 138 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.217 138 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.217 138 G C 1.649 176.596 174.900 0.078 0.000 1.168 138 G CA 1.106 46.225 45.100 0.032 0.000 0.771 138 G HN 0.246 nan 8.290 nan 0.000 0.551 139 Q N 0.734 120.568 119.800 0.058 0.000 2.046 139 Q HA -0.055 4.285 4.340 -0.001 0.000 0.200 139 Q C 2.736 178.781 176.000 0.074 0.000 0.975 139 Q CA 1.951 57.790 55.803 0.060 0.000 0.836 139 Q CB -0.760 28.004 28.738 0.042 0.000 0.896 139 Q HN 0.373 nan 8.270 nan 0.000 0.428 140 S N -1.074 114.676 115.700 0.082 0.000 2.365 140 S HA -0.233 4.236 4.470 -0.001 0.000 0.225 140 S C 1.864 176.532 174.600 0.114 0.000 1.039 140 S CA 1.484 59.737 58.200 0.088 0.000 1.033 140 S CB -0.699 62.563 63.200 0.103 0.000 0.887 140 S HN 0.659 nan 8.310 nan 0.000 0.447 141 Y N 1.968 122.280 120.300 0.019 0.000 2.145 141 Y HA 0.023 4.573 4.550 -0.000 0.000 0.286 141 Y C 2.365 178.314 175.900 0.082 0.000 1.145 141 Y CA 1.336 59.446 58.100 0.017 0.000 1.148 141 Y CB -1.052 37.373 38.460 -0.059 0.000 0.981 141 Y HN 0.279 nan 8.280 nan 0.000 0.507 142 A N 0.107 122.934 122.820 0.012 0.000 2.024 142 A HA -0.203 4.117 4.320 -0.001 0.000 0.220 142 A C 2.428 180.043 177.584 0.051 0.000 1.164 142 A CA 1.979 54.044 52.037 0.046 0.000 0.643 142 A CB -1.408 17.669 19.000 0.128 0.000 0.806 142 A HN 0.673 nan 8.150 nan 0.000 0.451 143 S N 0.691 116.387 115.700 -0.006 0.000 2.420 143 S HA -0.313 4.157 4.470 -0.001 0.000 0.237 143 S C 1.880 176.414 174.600 -0.110 0.000 1.023 143 S CA 1.510 59.693 58.200 -0.030 0.000 0.991 143 S CB -0.707 62.480 63.200 -0.023 0.000 0.792 143 S HN 0.869 nan 8.310 nan 0.000 0.488 144 Q N -0.473 119.183 119.800 -0.239 0.000 2.432 144 Q HA 0.150 4.490 4.340 -0.001 0.000 0.205 144 Q C 0.692 176.326 176.000 -0.610 0.000 0.945 144 Q CA 0.583 56.119 55.803 -0.444 0.000 0.924 144 Q CB -0.413 27.965 28.738 -0.599 0.000 1.016 144 Q HN 0.687 nan 8.270 nan 0.000 0.503 145 F N 0.421 120.304 119.950 -0.111 0.000 2.683 145 F HA 0.366 4.892 4.527 -0.000 0.000 0.306 145 F C 0.713 176.478 175.800 -0.058 0.000 1.102 145 F CA -0.606 57.347 58.000 -0.079 0.000 1.244 145 F CB 0.918 39.881 39.000 -0.062 0.000 1.029 145 F HN 0.045 nan 8.300 nan 0.000 0.545 146 Q N -0.406 119.424 119.800 0.051 0.000 2.252 146 Q HA 0.627 4.967 4.340 -0.001 0.000 0.256 146 Q C 0.611 176.605 176.000 -0.010 0.000 1.020 146 Q CA 0.084 55.908 55.803 0.036 0.000 0.913 146 Q CB 1.892 30.654 28.738 0.039 0.000 1.286 146 Q HN 0.282 nan 8.270 nan 0.000 0.480 147 G N 1.137 109.935 108.800 -0.004 0.000 2.593 147 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.237 147 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.237 147 G C -0.043 174.845 174.900 -0.019 0.000 1.312 147 G CA 0.136 45.226 45.100 -0.017 0.000 0.896 147 G HN 0.748 nan 8.290 nan 0.000 0.574 148 D N -0.401 119.982 120.400 -0.028 0.000 2.380 148 D HA 0.174 4.814 4.640 -0.001 0.000 0.212 148 D C 2.489 178.760 176.300 -0.048 0.000 1.021 148 D CA 1.773 55.756 54.000 -0.029 0.000 0.884 148 D CB -0.086 40.700 40.800 -0.024 0.000 1.001 148 D HN 0.886 nan 8.370 nan 0.000 0.506 149 K N 0.622 120.983 120.400 -0.066 0.000 2.546 149 K HA 0.507 4.827 4.320 -0.001 0.000 0.198 149 K C 0.860 177.370 176.600 -0.151 0.000 1.028 149 K CA 0.468 56.696 56.287 -0.098 0.000 1.150 149 K CB -0.993 31.451 32.500 -0.093 0.000 0.876 149 K HN 0.322 nan 8.250 nan 0.000 0.508 150 A N 0.544 123.291 122.820 -0.121 0.000 2.587 150 A HA 0.267 4.587 4.320 -0.001 0.000 0.233 150 A C 1.598 179.042 177.584 -0.234 0.000 1.049 150 A CA -0.034 51.916 52.037 -0.144 0.000 0.754 150 A CB -0.097 18.893 19.000 -0.017 0.000 0.977 150 A HN 0.494 nan 8.150 nan 0.000 0.509 151 L N 1.277 122.268 121.223 -0.387 0.000 2.012 151 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 151 L C 2.425 179.105 176.870 -0.317 0.000 1.073 151 L CA 1.969 56.429 54.840 -0.633 0.000 0.748 151 L CB -0.748 40.886 42.059 -0.708 0.000 0.891 151 L HN 0.976 nan 8.230 nan 0.000 0.431 152 D N -0.117 120.422 120.400 0.233 0.000 2.149 152 D HA -0.216 4.424 4.640 -0.001 0.000 0.198 152 D C 1.800 178.269 176.300 0.281 0.000 0.990 152 D CA 1.127 55.454 54.000 0.545 0.000 0.839 152 D CB -0.300 40.873 40.800 0.623 0.000 0.948 152 D HN 0.248 nan 8.370 nan 0.000 0.460 153 K N 0.761 121.222 120.400 0.102 0.000 2.002 153 K HA -0.106 4.214 4.320 -0.001 0.000 0.209 153 K C 2.435 179.010 176.600 -0.042 0.000 1.048 153 K CA 0.968 57.268 56.287 0.022 0.000 0.930 153 K CB -0.540 31.953 32.500 -0.012 0.000 0.714 153 K HN 0.380 nan 8.250 nan 0.000 0.438 154 Q N -0.309 119.412 119.800 -0.132 0.000 1.975 154 Q HA -0.141 4.199 4.340 -0.001 0.000 0.205 154 Q C 2.316 178.345 176.000 0.048 0.000 0.990 154 Q CA 1.815 57.541 55.803 -0.127 0.000 0.845 154 Q CB -0.244 28.290 28.738 -0.340 0.000 0.913 154 Q HN 0.475 nan 8.270 nan 0.000 0.420 155 Y N -0.179 120.061 120.300 -0.101 0.000 2.184 155 Y HA -0.072 4.478 4.550 -0.001 0.000 0.290 155 Y C 1.817 177.712 175.900 -0.009 0.000 1.129 155 Y CA -0.079 57.967 58.100 -0.090 0.000 1.144 155 Y CB -0.290 37.979 38.460 -0.318 0.000 0.995 155 Y HN 0.370 nan 8.280 nan 0.000 0.513 156 G N 0.773 109.689 108.800 0.193 0.000 2.596 156 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.295 156 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.295 156 G C 0.782 175.603 174.900 -0.132 0.000 1.240 156 G CA 0.485 45.406 45.100 -0.298 0.000 0.985 156 G HN 0.331 nan 8.290 nan 0.000 0.555 157 S N 1.167 116.615 115.700 -0.420 0.000 2.593 157 S HA 0.078 4.547 4.470 -0.001 0.000 0.217 157 S C 1.806 176.442 174.600 0.060 0.000 0.966 157 S CA 0.726 58.849 58.200 -0.128 0.000 0.914 157 S CB 0.052 63.138 63.200 -0.191 0.000 0.776 157 S HN 0.533 nan 8.310 nan 0.000 0.523 158 N N 1.467 120.189 118.700 0.036 0.000 2.207 158 N HA 0.038 4.778 4.740 -0.001 0.000 0.182 158 N C 0.440 175.985 175.510 0.059 0.000 1.020 158 N CA 0.710 53.785 53.050 0.042 0.000 0.858 158 N CB 0.045 38.535 38.487 0.004 0.000 0.991 158 N HN 0.219 nan 8.380 nan 0.000 0.427 159 V N 0.887 120.851 119.914 0.083 0.000 2.612 159 V HA 0.414 4.534 4.120 -0.001 0.000 0.301 159 V C 0.219 176.444 176.094 0.218 0.000 1.046 159 V CA -0.727 61.573 62.300 0.000 0.000 0.946 159 V CB 2.199 33.779 31.823 -0.405 0.000 1.003 159 V HN 0.121 nan 8.190 nan 0.000 0.459 160 R N 1.480 122.073 120.500 0.155 0.000 2.564 160 R HA 0.618 4.958 4.340 -0.001 0.000 0.284 160 R C -1.452 174.947 176.300 0.165 0.000 1.031 160 R CA -0.319 55.916 56.100 0.226 0.000 0.904 160 R CB 2.128 32.527 30.300 0.166 0.000 1.199 160 R HN 0.775 nan 8.270 nan 0.000 0.443 161 T N 2.707 117.390 114.554 0.215 0.000 2.892 161 T HA 0.238 4.588 4.350 -0.001 0.000 0.311 161 T C -0.621 174.169 174.700 0.151 0.000 1.033 161 T CA -0.627 61.574 62.100 0.168 0.000 0.991 161 T CB 1.206 70.192 68.868 0.198 0.000 0.981 161 T HN 0.625 nan 8.240 nan 0.000 0.457 162 S N 2.402 118.172 115.700 0.117 0.000 2.578 162 S HA 0.745 5.215 4.470 -0.001 0.000 0.283 162 S C -0.092 174.577 174.600 0.115 0.000 1.195 162 S CA -0.694 57.565 58.200 0.098 0.000 1.050 162 S CB 1.101 64.347 63.200 0.076 0.000 1.012 162 S HN 0.385 nan 8.310 nan 0.000 0.511 163 V N 2.484 122.458 119.914 0.101 0.000 2.483 163 V HA 0.556 4.676 4.120 -0.001 0.000 0.295 163 V C -0.037 176.128 176.094 0.118 0.000 1.035 163 V CA -0.483 61.899 62.300 0.136 0.000 0.896 163 V CB 1.803 33.661 31.823 0.059 0.000 0.986 163 V HN 1.069 nan 8.190 nan 0.000 0.447 164 T N 5.817 120.480 114.554 0.180 0.000 2.892 164 T HA 0.450 4.800 4.350 -0.001 0.000 0.311 164 T C -0.238 174.580 174.700 0.197 0.000 1.033 164 T CA -0.303 61.882 62.100 0.143 0.000 0.991 164 T CB 0.454 69.391 68.868 0.116 0.000 0.981 164 T HN 0.300 nan 8.240 nan 0.000 0.457 165 I N 4.372 125.024 120.570 0.136 0.000 2.587 165 I HA 0.051 4.221 4.170 -0.001 0.000 0.284 165 I C 1.364 177.566 176.117 0.141 0.000 1.134 165 I CA 0.357 61.744 61.300 0.145 0.000 1.410 165 I CB 0.661 38.694 38.000 0.055 0.000 1.392 165 I HN 0.422 nan 8.210 nan 0.000 0.545 166 V N 4.906 124.929 119.914 0.181 0.000 2.672 166 V HA 0.055 4.175 4.120 -0.001 0.000 0.242 166 V C 0.754 176.913 176.094 0.108 0.000 1.059 166 V CA 1.049 63.434 62.300 0.142 0.000 1.081 166 V CB 0.298 32.221 31.823 0.167 0.000 0.752 166 V HN 0.922 nan 8.190 nan 0.000 0.472 167 S N -0.841 114.932 115.700 0.121 0.000 2.543 167 S HA 0.686 5.156 4.470 -0.001 0.000 0.274 167 S C -1.385 173.277 174.600 0.103 0.000 1.149 167 S CA -0.678 57.578 58.200 0.093 0.000 0.866 167 S CB 1.955 65.202 63.200 0.078 0.000 1.111 167 S HN 0.090 nan 8.310 nan 0.000 0.457 168 I N 1.796 122.415 120.570 0.081 0.000 2.499 168 I HA 0.505 4.675 4.170 -0.001 0.000 0.288 168 I C -1.227 174.938 176.117 0.081 0.000 1.048 168 I CA -1.070 60.280 61.300 0.083 0.000 1.062 168 I CB 2.339 40.371 38.000 0.055 0.000 1.238 168 I HN 0.545 nan 8.210 nan 0.000 0.426 169 V N 7.561 127.532 119.914 0.096 0.000 2.304 169 V HA 0.346 4.465 4.120 -0.001 0.000 0.278 169 V C -2.319 173.849 176.094 0.125 0.000 1.018 169 V CA -1.584 60.774 62.300 0.097 0.000 0.814 169 V CB 1.298 33.173 31.823 0.087 0.000 1.021 169 V HN 0.531 nan 8.190 nan 0.000 0.440 170 P HA 0.294 nan 4.420 nan 0.000 0.276 170 P C 0.135 177.531 177.300 0.161 0.000 1.244 170 P CA -0.342 62.880 63.100 0.203 0.000 0.801 170 P CB 0.740 32.567 31.700 0.213 0.000 1.006 171 N N 0.426 119.224 118.700 0.163 0.000 2.171 171 N HA 0.093 4.832 4.740 -0.001 0.000 0.212 171 N C 1.034 176.592 175.510 0.080 0.000 1.184 171 N CA 0.403 53.514 53.050 0.102 0.000 0.888 171 N CB -0.408 38.127 38.487 0.080 0.000 1.038 171 N HN 0.577 nan 8.380 nan 0.000 0.517 172 G N 0.637 109.496 108.800 0.099 0.000 2.168 172 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.257 172 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.257 172 G C 0.220 175.133 174.900 0.021 0.000 0.997 172 G CA 0.800 45.942 45.100 0.071 0.000 0.708 172 G HN 0.507 nan 8.290 nan 0.000 0.520 173 K N -1.033 119.361 120.400 -0.011 0.000 2.734 173 K HA 0.488 4.807 4.320 -0.001 0.000 0.200 173 K C 1.410 177.940 176.600 -0.117 0.000 1.120 173 K CA 0.310 56.570 56.287 -0.045 0.000 1.067 173 K CB 0.752 33.242 32.500 -0.017 0.000 0.771 173 K HN 1.200 nan 8.250 nan 0.000 0.481 174 G N 1.120 109.774 108.800 -0.244 0.000 2.159 174 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.256 174 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.256 174 G C 0.011 174.665 174.900 -0.409 0.000 0.977 174 G CA 0.086 44.897 45.100 -0.482 0.000 0.652 174 G HN 0.297 nan 8.290 nan 0.000 0.531 175 I N 0.359 120.848 120.570 -0.135 0.000 2.545 175 I HA 0.665 4.835 4.170 -0.001 0.000 0.292 175 I C 0.483 176.759 176.117 0.266 0.000 1.040 175 I CA -0.636 60.710 61.300 0.076 0.000 1.068 175 I CB 2.310 40.340 38.000 0.049 0.000 1.251 175 I HN 0.170 nan 8.210 nan 0.000 0.424 176 G N 2.932 111.941 108.800 0.348 0.000 2.617 176 G HA2 0.609 4.569 3.960 -0.001 0.000 0.306 176 G HA3 0.609 4.569 3.960 -0.001 0.000 0.306 176 G C -1.071 173.945 174.900 0.193 0.000 1.360 176 G CA -0.323 44.958 45.100 0.301 0.000 0.983 176 G HN 0.411 nan 8.290 nan 0.000 0.496 177 T N 0.968 115.616 114.554 0.157 0.000 2.795 177 T HA 0.535 4.884 4.350 -0.001 0.000 0.282 177 T C -0.348 174.442 174.700 0.150 0.000 0.980 177 T CA -0.303 61.882 62.100 0.141 0.000 1.012 177 T CB 1.700 70.637 68.868 0.115 0.000 0.936 177 T HN 0.327 nan 8.240 nan 0.000 0.457 178 V N 4.651 124.677 119.914 0.188 0.000 2.409 178 V HA 0.417 4.537 4.120 -0.001 0.000 0.290 178 V C 0.027 176.331 176.094 0.350 0.000 1.017 178 V CA -0.930 61.506 62.300 0.226 0.000 0.841 178 V CB 1.434 33.380 31.823 0.205 0.000 1.003 178 V HN 0.729 nan 8.190 nan 0.000 0.426 179 R N 4.651 125.324 120.500 0.289 0.000 2.349 179 R HA 0.790 5.130 4.340 -0.001 0.000 0.299 179 R C -0.785 175.768 176.300 0.422 0.000 1.027 179 R CA -0.208 56.069 56.100 0.296 0.000 0.958 179 R CB 1.301 31.701 30.300 0.166 0.000 1.047 179 R HN 0.728 nan 8.270 nan 0.000 0.468 180 F N -0.958 119.110 119.950 0.197 0.000 2.713 180 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 180 F C -1.597 174.331 175.800 0.213 0.000 1.141 180 F CA -1.429 56.680 58.000 0.183 0.000 0.939 180 F CB 1.331 40.423 39.000 0.153 0.000 1.325 180 F HN 0.475 nan 8.300 nan 0.000 0.453 181 A N 2.167 125.129 122.820 0.237 0.000 2.330 181 A HA 0.708 5.028 4.320 -0.001 0.000 0.327 181 A C -1.100 176.582 177.584 0.164 0.000 1.155 181 A CA -0.912 51.098 52.037 -0.045 0.000 0.803 181 A CB 1.391 20.280 19.000 -0.186 0.000 1.208 181 A HN 0.780 nan 8.150 nan 0.000 0.477 182 K N 0.973 121.458 120.400 0.142 0.000 2.182 182 K HA 0.603 4.923 4.320 -0.001 0.000 0.262 182 K C -1.101 175.570 176.600 0.118 0.000 0.957 182 K CA -0.193 56.228 56.287 0.223 0.000 0.842 182 K CB 1.599 34.275 32.500 0.293 0.000 1.099 182 K HN 0.670 nan 8.250 nan 0.000 0.438 183 T N 2.096 116.715 114.554 0.109 0.000 2.890 183 T HA 0.254 4.604 4.350 -0.001 0.000 0.295 183 T C -0.927 173.818 174.700 0.074 0.000 0.993 183 T CA -0.553 61.590 62.100 0.070 0.000 0.979 183 T CB 1.470 70.370 68.868 0.054 0.000 0.967 183 T HN 0.403 nan 8.240 nan 0.000 0.441 184 T N 4.934 119.521 114.554 0.056 0.000 2.797 184 T HA 0.600 4.949 4.350 -0.001 0.000 0.279 184 T C -0.274 174.433 174.700 0.013 0.000 0.991 184 T CA -0.832 61.288 62.100 0.034 0.000 0.979 184 T CB 1.191 70.064 68.868 0.009 0.000 0.943 184 T HN 0.407 nan 8.240 nan 0.000 0.444 185 K N 1.792 122.199 120.400 0.012 0.000 2.466 185 K HA 0.635 4.954 4.320 -0.001 0.000 0.260 185 K C -0.285 176.312 176.600 -0.006 0.000 1.011 185 K CA -1.128 55.163 56.287 0.006 0.000 0.871 185 K CB 2.578 35.093 32.500 0.025 0.000 1.404 185 K HN 0.328 nan 8.250 nan 0.000 0.450 192 D N -0.315 120.092 120.400 0.011 0.000 2.354 192 D HA 0.342 4.982 4.640 -0.001 0.000 0.209 192 D C 1.621 177.930 176.300 0.016 0.000 1.015 192 D CA 1.563 55.572 54.000 0.015 0.000 0.867 192 D CB 0.627 41.436 40.800 0.015 0.000 0.933 192 D HN 1.337 nan 8.370 nan 0.000 0.520 193 G N 1.344 110.151 108.800 0.012 0.000 2.693 193 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.226 193 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.226 193 G C -0.737 174.170 174.900 0.012 0.000 1.354 193 G CA -0.687 44.420 45.100 0.011 0.000 0.873 193 G HN 0.216 nan 8.290 nan 0.000 0.562 194 E N -0.281 119.928 120.200 0.015 0.000 2.145 194 E HA 0.578 4.928 4.350 -0.001 0.000 0.270 194 E C -0.453 176.162 176.600 0.024 0.000 0.906 194 E CA -0.463 55.948 56.400 0.018 0.000 0.761 194 E CB 1.765 31.477 29.700 0.021 0.000 1.116 194 E HN 0.447 nan 8.360 nan 0.000 0.408 195 T N 2.206 116.764 114.554 0.007 0.000 2.749 195 T HA 0.377 4.726 4.350 -0.001 0.000 0.287 195 T C -0.419 174.237 174.700 -0.072 0.000 0.970 195 T CA -0.402 61.681 62.100 -0.029 0.000 0.980 195 T CB 1.241 70.080 68.868 -0.048 0.000 0.924 195 T HN 0.349 nan 8.240 nan 0.000 0.456 196 T N 3.010 117.517 114.554 -0.078 0.000 2.893 196 T HA 0.432 4.782 4.350 -0.001 0.000 0.291 196 T C -1.145 173.313 174.700 -0.402 0.000 1.028 196 T CA -0.768 61.242 62.100 -0.150 0.000 0.995 196 T CB 0.775 69.705 68.868 0.104 0.000 1.051 196 T HN 0.561 nan 8.240 nan 0.000 0.470 197 H N 2.225 120.982 119.070 -0.521 0.000 2.472 197 H HA 0.511 5.066 4.556 -0.001 0.000 0.338 197 H C -0.987 173.746 175.328 -0.992 0.000 1.133 197 H CA -0.253 55.481 56.048 -0.524 0.000 1.216 197 H CB 1.177 30.747 29.762 -0.320 0.000 1.497 197 H HN 0.618 nan 8.280 nan 0.000 0.500 198 W N 1.313 122.361 121.300 -0.420 0.000 3.025 198 W HA 0.532 5.191 4.660 -0.001 0.000 0.343 198 W C -0.988 175.324 176.519 -0.345 0.000 1.246 198 W CA -0.571 56.482 57.345 -0.485 0.000 1.178 198 W CB 1.194 30.181 29.460 -0.788 0.000 1.463 198 W HN 0.255 nan 8.180 nan 0.000 0.578 199 I N 2.445 123.122 120.570 0.178 0.000 2.478 199 I HA 0.591 4.760 4.170 -0.001 0.000 0.287 199 I C -0.320 175.962 176.117 0.275 0.000 1.042 199 I CA -1.047 60.388 61.300 0.226 0.000 1.067 199 I CB 1.392 39.470 38.000 0.131 0.000 1.233 199 I HN 0.499 nan 8.210 nan 0.000 0.431 200 A N 4.220 127.247 122.820 0.346 0.000 2.276 200 A HA 0.742 5.062 4.320 -0.001 0.000 0.316 200 A C -0.189 177.449 177.584 0.091 0.000 1.229 200 A CA -0.365 51.759 52.037 0.146 0.000 0.851 200 A CB 0.693 19.796 19.000 0.172 0.000 1.165 200 A HN 0.617 nan 8.150 nan 0.000 0.513 201 T N 3.697 118.252 114.554 0.001 0.000 2.756 201 T HA 0.527 4.877 4.350 -0.001 0.000 0.290 201 T C -0.239 174.497 174.700 0.060 0.000 0.985 201 T CA 0.163 62.295 62.100 0.053 0.000 0.955 201 T CB 0.003 68.895 68.868 0.040 0.000 0.930 201 T HN 0.452 nan 8.240 nan 0.000 0.451 202 I N 2.384 123.043 120.570 0.148 0.000 2.433 202 I HA 0.523 4.693 4.170 -0.001 0.000 0.292 202 I C 0.791 177.038 176.117 0.217 0.000 1.001 202 I CA -1.041 60.380 61.300 0.203 0.000 1.119 202 I CB 1.856 40.003 38.000 0.246 0.000 1.289 202 I HN 0.644 nan 8.210 nan 0.000 0.438 203 G N 5.925 114.801 108.800 0.125 0.000 2.322 203 G HA2 0.574 4.534 3.960 -0.001 0.000 0.309 203 G HA3 0.574 4.534 3.960 -0.001 0.000 0.309 203 G C -1.206 173.700 174.900 0.010 0.000 1.121 203 G CA -0.190 44.933 45.100 0.040 0.000 0.886 203 G HN 0.667 nan 8.290 nan 0.000 0.447 204 Y N -0.169 120.015 120.300 -0.194 0.000 2.638 204 Y HA 0.768 5.317 4.550 -0.001 0.000 0.335 204 Y C -0.593 175.124 175.900 -0.305 0.000 1.155 204 Y CA -1.433 56.436 58.100 -0.384 0.000 1.046 204 Y CB 1.388 39.524 38.460 -0.539 0.000 1.303 204 Y HN 0.706 nan 8.280 nan 0.000 0.460 205 Q N 0.658 120.246 119.800 -0.353 0.000 2.590 205 Q HA 0.518 4.858 4.340 -0.001 0.000 0.295 205 Q C -2.344 173.471 176.000 -0.310 0.000 0.973 205 Q CA -1.134 54.512 55.803 -0.261 0.000 0.768 205 Q CB 2.648 31.273 28.738 -0.188 0.000 1.479 205 Q HN 0.799 nan 8.270 nan 0.000 0.419 206 Y N 0.081 120.361 120.300 -0.035 0.000 2.331 206 Y HA 0.512 5.062 4.550 -0.000 0.000 0.338 206 Y C -0.442 175.427 175.900 -0.052 0.000 0.992 206 Y CA -0.700 57.388 58.100 -0.020 0.000 1.121 206 Y CB 2.208 40.692 38.460 0.039 0.000 1.184 206 Y HN 0.381 nan 8.280 nan 0.000 0.469 207 V N 3.458 123.395 119.914 0.038 0.000 2.472 207 V HA 0.140 4.259 4.120 -0.001 0.000 0.290 207 V C 0.056 176.165 176.094 0.024 0.000 1.037 207 V CA -1.350 60.953 62.300 0.004 0.000 0.908 207 V CB 1.442 33.234 31.823 -0.051 0.000 0.985 207 V HN 0.746 nan 8.190 nan 0.000 0.454 208 N N 6.723 125.434 118.700 0.019 0.000 2.202 208 N HA -0.056 4.684 4.740 -0.001 0.000 0.283 208 N C -1.588 173.928 175.510 0.010 0.000 1.391 208 N CA -0.707 52.353 53.050 0.016 0.000 0.910 208 N CB 0.722 39.213 38.487 0.007 0.000 1.267 208 N HN 0.335 nan 8.380 nan 0.000 0.493 209 P HA -0.144 nan 4.420 nan 0.000 0.219 209 P C 1.107 178.412 177.300 0.007 0.000 1.146 209 P CA 1.158 64.265 63.100 0.011 0.000 0.808 209 P CB 0.025 31.737 31.700 0.020 0.000 0.779 210 S N -1.354 114.351 115.700 0.008 0.000 2.555 210 S HA -0.025 4.445 4.470 -0.001 0.000 0.230 210 S C 1.506 176.107 174.600 0.002 0.000 0.978 210 S CA 0.611 58.814 58.200 0.006 0.000 0.934 210 S CB -1.235 61.969 63.200 0.006 0.000 0.766 210 S HN 0.119 nan 8.310 nan 0.000 0.533 211 L N 1.066 122.289 121.223 -0.000 0.000 2.607 211 L HA 0.388 4.728 4.340 -0.001 0.000 0.228 211 L C 0.876 177.743 176.870 -0.005 0.000 1.123 211 L CA -0.255 54.583 54.840 -0.003 0.000 0.890 211 L CB -0.206 41.849 42.059 -0.006 0.000 1.103 211 L HN 0.519 nan 8.230 nan 0.000 0.468 212 M N -2.161 117.436 119.600 -0.004 0.000 2.792 212 M HA 0.513 4.993 4.480 -0.001 0.000 0.294 212 M C 0.395 176.695 176.300 0.000 0.000 1.215 212 M CA -0.687 54.610 55.300 -0.005 0.000 0.883 212 M CB 1.174 33.769 32.600 -0.008 0.000 1.620 212 M HN -0.077 nan 8.290 nan 0.000 0.511 213 S N -0.863 114.838 115.700 0.001 0.000 2.614 213 S HA 0.135 4.605 4.470 -0.001 0.000 0.265 213 S C 0.663 175.267 174.600 0.008 0.000 1.303 213 S CA -0.268 57.934 58.200 0.004 0.000 1.000 213 S CB 1.388 64.591 63.200 0.004 0.000 0.935 213 S HN 0.912 nan 8.310 nan 0.000 0.551 214 E N 0.647 120.852 120.200 0.010 0.000 2.106 214 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 214 E C 2.089 178.700 176.600 0.017 0.000 0.984 214 E CA 1.337 57.745 56.400 0.014 0.000 0.806 214 E CB -0.290 29.418 29.700 0.013 0.000 0.750 214 E HN 0.841 nan 8.360 nan 0.000 0.458 215 S N 0.289 115.998 115.700 0.015 0.000 2.382 215 S HA -0.088 4.382 4.470 -0.001 0.000 0.228 215 S C 2.167 176.779 174.600 0.020 0.000 1.027 215 S CA 0.993 59.203 58.200 0.017 0.000 0.991 215 S CB -0.193 63.015 63.200 0.013 0.000 0.823 215 S HN 0.346 nan 8.310 nan 0.000 0.469 216 A N 1.970 124.798 122.820 0.014 0.000 1.969 216 A HA 0.087 4.407 4.320 -0.001 0.000 0.218 216 A C 2.357 179.951 177.584 0.017 0.000 1.169 216 A CA 0.985 53.030 52.037 0.012 0.000 0.635 216 A CB -0.555 18.446 19.000 0.002 0.000 0.810 216 A HN 0.572 nan 8.150 nan 0.000 0.445 217 R N -0.535 119.977 120.500 0.019 0.000 2.280 217 R HA 0.101 4.441 4.340 -0.001 0.000 0.207 217 R C 1.549 177.880 176.300 0.051 0.000 1.043 217 R CA 0.518 56.634 56.100 0.026 0.000 1.006 217 R CB -0.330 29.985 30.300 0.025 0.000 0.885 217 R HN 0.510 nan 8.270 nan 0.000 0.467 218 L N 0.058 121.312 121.223 0.051 0.000 2.201 218 L HA -0.103 4.236 4.340 -0.001 0.000 0.212 218 L C 2.178 179.107 176.870 0.098 0.000 1.105 218 L CA 1.486 56.366 54.840 0.067 0.000 0.775 218 L CB -0.336 41.752 42.059 0.049 0.000 0.913 218 L HN 0.309 nan 8.230 nan 0.000 0.440 219 T N -5.366 109.242 114.554 0.090 0.000 2.990 219 T HA 0.049 4.399 4.350 -0.001 0.000 0.250 219 T C 0.809 175.601 174.700 0.153 0.000 1.041 219 T CA -0.044 62.134 62.100 0.130 0.000 1.010 219 T CB 0.065 68.986 68.868 0.088 0.000 1.003 219 T HN 0.088 nan 8.240 nan 0.000 0.499 220 N N 1.957 120.687 118.700 0.051 0.000 2.711 220 N HA 0.313 5.053 4.740 -0.001 0.000 0.263 220 N C -2.129 173.324 175.510 -0.094 0.000 1.667 220 N CA -2.102 50.879 53.050 -0.115 0.000 0.785 220 N CB 1.468 39.882 38.487 -0.121 0.000 1.231 220 N HN -0.032 nan 8.380 nan 0.000 0.503 221 P HA -0.131 nan 4.420 nan 0.000 0.217 221 P C 0.736 178.048 177.300 0.020 0.000 1.148 221 P CA 1.091 64.219 63.100 0.047 0.000 0.828 221 P CB 0.578 32.365 31.700 0.146 0.000 0.783 222 L N -2.439 118.763 121.223 -0.036 0.000 2.693 222 L HA 0.376 4.716 4.340 -0.001 0.000 0.235 222 L C 1.324 178.260 176.870 0.110 0.000 1.127 222 L CA 0.423 55.293 54.840 0.049 0.000 0.914 222 L CB -0.526 41.600 42.059 0.111 0.000 1.193 222 L HN 0.048 nan 8.230 nan 0.000 0.502 223 G N 0.973 109.756 108.800 -0.029 0.000 2.160 223 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.244 223 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.244 223 G C 0.109 174.950 174.900 -0.098 0.000 1.022 223 G CA -0.245 44.834 45.100 -0.035 0.000 0.741 223 G HN 0.232 nan 8.290 nan 0.000 0.508 224 F N 1.620 121.307 119.950 -0.439 0.000 2.608 224 F HA 0.411 4.937 4.527 -0.001 0.000 0.380 224 F C 0.479 176.020 175.800 -0.433 0.000 1.083 224 F CA 0.136 57.727 58.000 -0.683 0.000 1.266 224 F CB 0.526 38.980 39.000 -0.910 0.000 1.076 224 F HN 0.241 nan 8.300 nan 0.000 0.574 225 N N 5.535 123.655 118.700 -0.966 0.000 2.454 225 N HA 0.276 5.016 4.740 -0.001 0.000 0.291 225 N C -2.060 172.968 175.510 -0.803 0.000 1.079 225 N CA -0.559 52.079 53.050 -0.686 0.000 0.893 225 N CB 1.846 40.109 38.487 -0.373 0.000 1.512 225 N HN 0.403 nan 8.380 nan 0.000 0.497 226 V N 3.202 122.676 119.914 -0.733 0.000 2.408 226 V HA 0.142 4.262 4.120 -0.001 0.000 0.267 226 V C 1.621 177.528 176.094 -0.310 0.000 1.047 226 V CA -0.056 61.876 62.300 -0.615 0.000 0.937 226 V CB 0.888 32.167 31.823 -0.907 0.000 0.999 226 V HN 0.869 nan 8.190 nan 0.000 0.472 227 T N 0.227 114.652 114.554 -0.215 0.000 3.051 227 T HA 0.118 4.468 4.350 -0.001 0.000 0.255 227 T C 0.615 175.288 174.700 -0.045 0.000 1.085 227 T CA 0.512 62.540 62.100 -0.120 0.000 1.109 227 T CB 0.177 68.975 68.868 -0.117 0.000 0.921 227 T HN 0.749 nan 8.240 nan 0.000 0.488 228 S N -0.229 115.465 115.700 -0.009 0.000 2.535 228 S HA 0.614 5.084 4.470 -0.001 0.000 0.272 228 S C -1.849 172.853 174.600 0.171 0.000 1.149 228 S CA -1.052 57.189 58.200 0.068 0.000 0.888 228 S CB 1.729 64.954 63.200 0.042 0.000 1.110 228 S HN 0.303 nan 8.310 nan 0.000 0.463 229 Y N 1.548 121.882 120.300 0.057 0.000 2.406 229 Y HA 0.749 5.298 4.550 -0.001 0.000 0.340 229 Y C -0.504 175.459 175.900 0.105 0.000 0.975 229 Y CA -0.732 57.433 58.100 0.108 0.000 1.056 229 Y CB 1.836 40.404 38.460 0.179 0.000 1.210 229 Y HN 1.004 nan 8.280 nan 0.000 0.448 230 R N 4.647 124.924 120.500 -0.372 0.000 2.533 230 R HA 0.733 5.072 4.340 -0.001 0.000 0.288 230 R C -2.274 173.816 176.300 -0.349 0.000 1.039 230 R CA -0.729 55.225 56.100 -0.244 0.000 0.909 230 R CB 1.781 32.036 30.300 -0.076 0.000 1.195 230 R HN 0.549 nan 8.270 nan 0.000 0.438 231 V N 4.125 123.919 119.914 -0.199 0.000 2.487 231 V HA 0.447 4.567 4.120 -0.001 0.000 0.298 231 V C -0.690 175.474 176.094 0.117 0.000 1.028 231 V CA -0.729 61.547 62.300 -0.040 0.000 0.860 231 V CB 1.883 33.688 31.823 -0.030 0.000 0.991 231 V HN 0.749 nan 8.190 nan 0.000 0.427 232 D N 4.735 125.262 120.400 0.212 0.000 2.527 232 D HA 0.513 5.153 4.640 -0.001 0.000 0.233 232 D C -2.774 173.707 176.300 0.302 0.000 1.063 232 D CA -1.386 52.758 54.000 0.240 0.000 0.880 232 D CB 2.990 43.861 40.800 0.119 0.000 1.457 232 D HN 0.234 nan 8.370 nan 0.000 0.475 233 P HA 0.093 nan 4.420 nan 0.000 0.274 233 P C -0.295 176.920 177.300 -0.142 0.000 1.246 233 P CA -0.356 62.645 63.100 -0.164 0.000 0.795 233 P CB 0.750 32.339 31.700 -0.186 0.000 1.006 234 E N 1.174 121.229 120.200 -0.243 0.000 1.944 234 E HA 0.437 4.787 4.350 -0.001 0.000 0.272 234 E C 0.277 176.808 176.600 -0.116 0.000 1.195 234 E CA 0.444 56.751 56.400 -0.155 0.000 0.926 234 E CB -0.302 29.289 29.700 -0.183 0.000 1.051 234 E HN 0.387 nan 8.360 nan 0.000 0.404 235 M N 0.000 119.556 119.600 -0.074 0.000 2.572 235 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 235 M CA 0.000 nan 55.300 nan 0.000 0.988 235 M CB 0.000 nan 32.600 nan 0.000 1.302 235 M HN 0.000 nan 8.290 nan 0.000 0.411