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 3imp_1_H DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FN 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 119 G C 0.000 174.611 174.900 -0.482 0.000 0.946 119 G CA 0.000 44.931 45.100 -0.282 0.000 0.502 120 I N 2.453 122.651 120.570 -0.621 0.000 2.553 120 I HA 0.133 4.315 4.170 0.020 0.000 0.295 120 I C -0.101 175.870 176.117 -0.242 0.000 1.128 120 I CA -0.527 60.450 61.300 -0.538 0.000 2.128 120 I CB -0.623 37.074 38.000 -0.505 0.000 1.543 120 I HN 0.076 nan 8.210 nan 0.000 0.970 121 D N 5.351 125.659 120.400 -0.153 0.000 2.368 121 D HA 0.150 4.802 4.640 0.020 0.000 0.240 121 D C -1.885 174.346 176.300 -0.114 0.000 1.169 121 D CA -1.102 52.840 54.000 -0.098 0.000 0.906 121 D CB 0.028 40.783 40.800 -0.074 0.000 1.187 121 D HN 0.183 nan 8.370 nan 0.000 0.435 122 P HA 0.129 nan 4.420 nan 0.000 0.272 122 P C -0.461 176.762 177.300 -0.129 0.000 1.240 122 P CA -0.370 62.612 63.100 -0.196 0.000 0.791 122 P CB 0.306 31.969 31.700 -0.062 0.000 0.978 123 F N -0.350 119.664 119.950 0.105 0.000 2.467 123 F HA 0.289 4.828 4.527 0.019 0.000 0.362 123 F C 1.581 177.389 175.800 0.013 0.000 1.090 123 F CA 0.322 58.345 58.000 0.038 0.000 1.202 123 F CB 0.039 39.020 39.000 -0.033 0.000 1.113 123 F HN 0.094 nan 8.300 nan 0.000 0.541 124 T N 4.077 118.677 114.554 0.077 0.000 2.885 124 T HA 0.668 5.030 4.350 0.020 0.000 0.285 124 T C -1.152 173.469 174.700 -0.132 0.000 1.019 124 T CA -0.485 61.660 62.100 0.076 0.000 1.010 124 T CB 0.459 69.372 68.868 0.075 0.000 1.022 124 T HN 0.264 nan 8.240 nan 0.000 0.466 125 F N 2.229 122.248 119.950 0.115 0.000 2.467 125 F HA 0.394 4.932 4.527 0.019 0.000 0.336 125 F C 1.502 177.349 175.800 0.078 0.000 1.123 125 F CA -0.709 57.350 58.000 0.098 0.000 0.964 125 F CB 1.756 40.814 39.000 0.096 0.000 1.136 125 F HN 0.691 nan 8.300 nan 0.000 0.447 126 E N 0.865 121.177 120.200 0.186 0.000 2.110 126 E HA -0.199 4.163 4.350 0.020 0.000 0.193 126 E C 0.415 177.100 176.600 0.142 0.000 0.988 126 E CA 0.909 57.386 56.400 0.129 0.000 0.804 126 E CB 0.058 29.811 29.700 0.089 0.000 0.745 126 E HN 0.327 nan 8.360 nan 0.000 0.458 127 N N -0.553 118.256 118.700 0.181 0.000 2.392 127 N HA 0.171 4.923 4.740 0.020 0.000 0.283 127 N C 0.071 175.667 175.510 0.145 0.000 1.003 127 N CA 0.132 53.268 53.050 0.144 0.000 0.892 127 N CB 1.625 40.192 38.487 0.133 0.000 1.193 127 N HN -0.066 nan 8.380 nan 0.000 0.487 128 A N 2.446 125.333 122.820 0.112 0.000 1.978 128 A HA -0.143 4.189 4.320 0.020 0.000 0.220 128 A C 1.527 179.163 177.584 0.086 0.000 1.170 128 A CA 2.346 54.441 52.037 0.098 0.000 0.636 128 A CB -0.742 18.310 19.000 0.086 0.000 0.810 128 A HN 0.805 nan 8.150 nan 0.000 0.448 129 T N -3.456 111.156 114.554 0.096 0.000 3.092 129 T HA 0.368 4.731 4.350 0.020 0.000 0.258 129 T C 0.495 175.287 174.700 0.153 0.000 1.031 129 T CA 0.520 62.686 62.100 0.109 0.000 0.925 129 T CB -0.268 68.671 68.868 0.119 0.000 1.036 129 T HN 0.474 nan 8.240 nan 0.000 0.544 130 S N 1.302 117.079 115.700 0.128 0.000 2.621 130 S HA 0.479 4.961 4.470 0.020 0.000 0.302 130 S C 0.116 174.763 174.600 0.078 0.000 1.093 130 S CA -0.439 57.867 58.200 0.177 0.000 1.017 130 S CB 1.706 65.016 63.200 0.183 0.000 1.077 130 S HN 0.313 nan 8.310 nan 0.000 0.517 131 D N 1.190 121.678 120.400 0.147 0.000 2.395 131 D HA 0.239 4.891 4.640 0.020 0.000 0.213 131 D C 0.670 177.167 176.300 0.329 0.000 1.110 131 D CA -0.154 53.889 54.000 0.071 0.000 0.835 131 D CB -0.362 40.468 40.800 0.051 0.000 0.965 131 D HN 0.631 nan 8.370 nan 0.000 0.505 132 A N 1.048 124.049 122.820 0.303 0.000 2.548 132 A HA 0.312 4.644 4.320 0.020 0.000 0.247 132 A C 0.303 178.044 177.584 0.261 0.000 1.067 132 A CA -0.051 52.132 52.037 0.244 0.000 0.757 132 A CB -0.231 18.871 19.000 0.171 0.000 0.996 132 A HN 0.352 nan 8.150 nan 0.000 0.504 133 I N 3.933 124.586 120.570 0.138 0.000 2.307 133 I HA 0.136 4.318 4.170 0.020 0.000 0.289 133 I C 0.339 176.453 176.117 -0.006 0.000 1.021 133 I CA -0.737 60.563 61.300 -0.000 0.000 1.224 133 I CB 0.828 38.811 38.000 -0.029 0.000 1.376 133 I HN 0.880 nan 8.210 nan 0.000 0.470 134 N N 5.319 124.005 118.700 -0.023 0.000 2.288 134 N HA -0.021 4.731 4.740 0.020 0.000 0.237 134 N C 0.439 175.947 175.510 -0.003 0.000 1.311 134 N CA -0.119 52.930 53.050 -0.001 0.000 0.909 134 N CB 0.618 39.109 38.487 0.006 0.000 1.167 134 N HN 0.404 nan 8.380 nan 0.000 0.476 135 Q N -0.939 118.868 119.800 0.011 0.000 2.311 135 Q HA 0.055 4.407 4.340 0.020 0.000 0.203 135 Q C 0.659 176.671 176.000 0.021 0.000 0.954 135 Q CA 0.796 56.610 55.803 0.018 0.000 0.885 135 Q CB -0.113 28.638 28.738 0.022 0.000 0.963 135 Q HN 0.578 nan 8.270 nan 0.000 0.471 136 D N -0.384 120.028 120.400 0.020 0.000 2.097 136 D HA -0.159 4.493 4.640 0.020 0.000 0.195 136 D C 1.625 177.964 176.300 0.065 0.000 0.989 136 D CA 0.968 54.987 54.000 0.032 0.000 0.827 136 D CB -0.038 40.775 40.800 0.021 0.000 0.966 136 D HN 0.274 nan 8.370 nan 0.000 0.456 137 M N -0.200 119.421 119.600 0.036 0.000 2.117 137 M HA -0.162 4.330 4.480 0.020 0.000 0.262 137 M C 1.936 178.225 176.300 -0.018 0.000 1.065 137 M CA 0.970 56.290 55.300 0.033 0.000 1.114 137 M CB 0.050 32.593 32.600 -0.094 0.000 1.361 137 M HN -0.035 nan 8.290 nan 0.000 0.408 138 M N 0.058 119.647 119.600 -0.019 0.000 2.080 138 M HA -0.218 4.274 4.480 0.020 0.000 0.260 138 M C 2.118 178.400 176.300 -0.031 0.000 1.068 138 M CA 1.773 57.075 55.300 0.002 0.000 1.109 138 M CB -1.395 31.241 32.600 0.060 0.000 1.342 138 M HN 0.337 nan 8.290 nan 0.000 0.405 139 L N -1.588 119.633 121.223 -0.004 0.000 2.093 139 L HA -0.237 4.115 4.340 0.020 0.000 0.208 139 L C 2.576 179.466 176.870 0.034 0.000 1.085 139 L CA 1.112 55.933 54.840 -0.031 0.000 0.755 139 L CB -0.795 41.271 42.059 0.012 0.000 0.904 139 L HN 0.192 nan 8.230 nan 0.000 0.435 140 Y N 0.574 120.863 120.300 -0.019 0.000 2.220 140 Y HA -0.162 4.400 4.550 0.020 0.000 0.291 140 Y C 2.291 178.271 175.900 0.134 0.000 1.129 140 Y CA 0.934 59.092 58.100 0.097 0.000 1.161 140 Y CB -0.315 38.259 38.460 0.190 0.000 0.997 140 Y HN 0.032 nan 8.280 nan 0.000 0.522 141 I N 0.374 120.833 120.570 -0.185 0.000 2.194 141 I HA -0.351 3.831 4.170 0.020 0.000 0.246 141 I C 2.564 178.539 176.117 -0.237 0.000 1.093 141 I CA 2.059 63.114 61.300 -0.409 0.000 1.355 141 I CB -0.491 37.179 38.000 -0.550 0.000 1.046 141 I HN 0.284 nan 8.210 nan 0.000 0.413 142 E N 1.156 121.112 120.200 -0.408 0.000 2.085 142 E HA -0.292 4.070 4.350 0.020 0.000 0.194 142 E C 2.398 178.841 176.600 -0.260 0.000 0.994 142 E CA 1.225 57.218 56.400 -0.679 0.000 0.801 142 E CB -0.041 28.971 29.700 -1.146 0.000 0.743 142 E HN 0.328 nan 8.360 nan 0.000 0.453 143 R N 0.246 120.683 120.500 -0.104 0.000 2.081 143 R HA -0.127 4.225 4.340 0.020 0.000 0.235 143 R C 2.251 178.587 176.300 0.059 0.000 1.131 143 R CA 1.250 57.359 56.100 0.016 0.000 0.960 143 R CB -0.092 30.308 30.300 0.167 0.000 0.856 143 R HN 0.233 nan 8.270 nan 0.000 0.436 144 I N 1.089 121.709 120.570 0.083 0.000 2.315 144 I HA -0.175 4.007 4.170 0.020 0.000 0.248 144 I C 2.517 178.696 176.117 0.102 0.000 1.117 144 I CA 1.333 62.715 61.300 0.136 0.000 1.404 144 I CB -1.497 36.620 38.000 0.196 0.000 1.071 144 I HN 0.248 nan 8.210 nan 0.000 0.419 145 A N 0.926 123.774 122.820 0.046 0.000 1.877 145 A HA -0.199 4.133 4.320 0.020 0.000 0.216 145 A C 2.297 179.911 177.584 0.051 0.000 1.186 145 A CA 1.416 53.489 52.037 0.060 0.000 0.620 145 A CB -0.399 18.652 19.000 0.084 0.000 0.822 145 A HN 0.227 nan 8.150 nan 0.000 0.443 146 K N -0.412 119.998 120.400 0.015 0.000 2.063 146 K HA -0.107 4.225 4.320 0.020 0.000 0.208 146 K C 1.835 178.447 176.600 0.021 0.000 1.048 146 K CA 1.385 57.677 56.287 0.007 0.000 0.928 146 K CB -0.600 31.884 32.500 -0.027 0.000 0.713 146 K HN 0.581 nan 8.250 nan 0.000 0.442 147 I N 0.884 121.477 120.570 0.038 0.000 2.163 147 I HA -0.253 3.929 4.170 0.020 0.000 0.240 147 I C 2.269 178.442 176.117 0.093 0.000 1.081 147 I CA 0.975 62.309 61.300 0.057 0.000 1.353 147 I CB -0.221 37.836 38.000 0.095 0.000 1.054 147 I HN 0.009 nan 8.210 nan 0.000 0.407 148 I N 0.137 120.789 120.570 0.137 0.000 2.236 148 I HA -0.394 3.788 4.170 0.020 0.000 0.249 148 I C 2.305 178.476 176.117 0.089 0.000 1.102 148 I CA 1.567 62.955 61.300 0.147 0.000 1.365 148 I CB -0.417 37.664 38.000 0.134 0.000 1.051 148 I HN 0.346 nan 8.210 nan 0.000 0.420 149 Q N 0.070 119.908 119.800 0.063 0.000 2.437 149 Q HA -0.169 4.183 4.340 0.020 0.000 0.210 149 Q C 1.791 177.811 176.000 0.034 0.000 0.972 149 Q CA 0.924 56.753 55.803 0.043 0.000 0.903 149 Q CB 0.087 28.847 28.738 0.036 0.000 0.967 149 Q HN 0.384 nan 8.270 nan 0.000 0.486 150 K N -0.604 119.818 120.400 0.036 0.000 2.367 150 K HA 0.157 4.489 4.320 0.020 0.000 0.194 150 K C 0.034 176.651 176.600 0.029 0.000 1.027 150 K CA -0.086 56.215 56.287 0.023 0.000 1.075 150 K CB 0.553 33.059 32.500 0.011 0.000 0.845 150 K HN 0.060 nan 8.250 nan 0.000 0.529 151 L N 1.834 123.085 121.223 0.047 0.000 2.456 151 L HA 0.248 4.600 4.340 0.020 0.000 0.257 151 L C -2.003 174.897 176.870 0.049 0.000 1.162 151 L CA -2.198 52.675 54.840 0.054 0.000 0.808 151 L CB 0.063 42.181 42.059 0.097 0.000 1.136 151 L HN -0.105 nan 8.230 nan 0.000 0.466 152 P HA 0.019 nan 4.420 nan 0.000 0.269 152 P C -0.005 177.330 177.300 0.057 0.000 1.209 152 P CA -0.321 62.809 63.100 0.051 0.000 0.776 152 P CB 0.384 32.117 31.700 0.056 0.000 0.876 153 K N 2.845 123.274 120.400 0.047 0.000 2.209 153 K HA -0.132 4.200 4.320 0.020 0.000 0.204 153 K C 0.996 177.632 176.600 0.060 0.000 1.048 153 K CA 1.339 57.647 56.287 0.034 0.000 0.940 153 K CB -0.189 32.330 32.500 0.032 0.000 0.729 153 K HN 0.294 nan 8.250 nan 0.000 0.451 154 R N 1.281 121.850 120.500 0.115 0.000 2.320 154 R HA 0.160 4.512 4.340 0.020 0.000 0.211 154 R C -0.231 176.247 176.300 0.297 0.000 0.931 154 R CA -0.198 56.027 56.100 0.207 0.000 1.071 154 R CB 0.408 30.793 30.300 0.141 0.000 1.025 154 R HN -0.047 nan 8.270 nan 0.000 0.495 155 V N 1.733 121.779 119.914 0.221 0.000 2.465 155 V HA 0.129 4.261 4.120 0.020 0.000 0.279 155 V C 0.269 176.518 176.094 0.259 0.000 1.045 155 V CA -0.378 62.079 62.300 0.261 0.000 0.938 155 V CB 1.123 33.069 31.823 0.206 0.000 0.986 155 V HN 0.278 nan 8.190 nan 0.000 0.467 156 H N 4.504 123.652 119.070 0.131 0.000 2.621 156 H HA 0.560 5.123 4.556 0.013 0.000 0.360 156 H C -1.015 174.375 175.328 0.105 0.000 1.163 156 H CA -0.942 55.170 56.048 0.107 0.000 1.194 156 H CB 2.519 32.331 29.762 0.083 0.000 1.649 156 H HN 0.335 nan 8.280 nan 0.000 0.532 157 I N 2.121 122.783 120.570 0.153 0.000 2.406 157 I HA 0.122 4.304 4.170 0.020 0.000 0.290 157 I C 0.140 176.315 176.117 0.096 0.000 0.999 157 I CA -0.348 60.988 61.300 0.061 0.000 1.124 157 I CB 1.417 39.418 38.000 0.001 0.000 1.289 157 I HN 0.562 nan 8.210 nan 0.000 0.441 158 N N 5.813 124.571 118.700 0.096 0.000 2.446 158 N HA 0.391 5.143 4.740 0.020 0.000 0.265 158 N C -1.403 174.207 175.510 0.166 0.000 0.975 158 N CA -0.345 52.784 53.050 0.132 0.000 0.928 158 N CB 1.987 40.546 38.487 0.121 0.000 1.160 158 N HN 0.281 nan 8.380 nan 0.000 0.495 159 V N 4.863 124.892 119.914 0.192 0.000 2.334 159 V HA 0.346 4.478 4.120 0.020 0.000 0.267 159 V C 0.301 176.549 176.094 0.255 0.000 1.040 159 V CA -0.483 61.959 62.300 0.236 0.000 0.866 159 V CB 0.316 32.279 31.823 0.233 0.000 1.019 159 V HN 0.553 nan 8.190 nan 0.000 0.468 160 R N 3.389 124.051 120.500 0.271 0.000 2.294 160 R HA 0.650 5.002 4.340 0.020 0.000 0.319 160 R C 0.352 176.710 176.300 0.097 0.000 0.984 160 R CA -0.420 55.792 56.100 0.188 0.000 0.861 160 R CB 1.981 32.384 30.300 0.172 0.000 1.104 160 R HN 0.788 nan 8.270 nan 0.000 0.451 161 G N 2.502 111.256 108.800 -0.077 0.000 2.371 161 G HA2 0.638 4.610 3.960 0.020 0.000 0.326 161 G HA3 0.638 4.610 3.960 0.020 0.000 0.326 161 G C -1.008 173.659 174.900 -0.389 0.000 1.127 161 G CA -0.345 44.710 45.100 -0.076 0.000 0.885 161 G HN 0.364 nan 8.290 nan 0.000 0.477 162 F N -0.279 119.732 119.950 0.101 0.000 2.613 162 F HA 0.716 5.254 4.527 0.018 0.000 0.314 162 F C 0.555 176.345 175.800 -0.016 0.000 1.075 162 F CA -0.688 57.347 58.000 0.058 0.000 0.945 162 F CB 2.896 41.931 39.000 0.059 0.000 1.310 162 F HN 0.688 nan 8.300 nan 0.000 0.467 163 T N -2.554 112.090 114.554 0.150 0.000 2.864 163 T HA 0.581 4.944 4.350 0.020 0.000 0.289 163 T C -0.997 173.701 174.700 -0.003 0.000 1.082 163 T CA -0.925 61.206 62.100 0.051 0.000 1.009 163 T CB 1.804 70.700 68.868 0.046 0.000 1.234 163 T HN 0.543 nan 8.240 nan 0.000 0.526 164 D N -0.287 120.101 120.400 -0.019 0.000 2.414 164 D HA 0.247 4.899 4.640 0.020 0.000 0.259 164 D C 0.408 176.561 176.300 -0.246 0.000 1.269 164 D CA -0.401 53.557 54.000 -0.070 0.000 1.028 164 D CB 0.144 40.939 40.800 -0.007 0.000 1.093 164 D HN 0.682 nan 8.370 nan 0.000 0.545 165 D N -2.549 117.729 120.400 -0.203 0.000 2.388 165 D HA 0.035 4.687 4.640 0.020 0.000 0.221 165 D C -0.297 175.960 176.300 -0.071 0.000 1.133 165 D CA -0.431 53.389 54.000 -0.301 0.000 0.831 165 D CB -0.956 39.741 40.800 -0.172 0.000 0.962 165 D HN 0.342 nan 8.370 nan 0.000 0.502 166 T N -0.236 114.351 114.554 0.055 0.000 2.817 166 T HA 0.284 4.646 4.350 0.020 0.000 0.295 166 T C -2.381 172.474 174.700 0.259 0.000 0.958 166 T CA -1.503 60.676 62.100 0.133 0.000 1.157 166 T CB 0.729 69.657 68.868 0.100 0.000 0.898 166 T HN -0.081 nan 8.240 nan 0.000 0.536 167 P HA 0.044 nan 4.420 nan 0.000 0.263 167 P C -0.312 177.018 177.300 0.049 0.000 1.175 167 P CA 0.040 63.212 63.100 0.119 0.000 0.761 167 P CB 0.278 32.021 31.700 0.072 0.000 0.794 168 L N 3.628 124.822 121.223 -0.049 0.000 2.512 168 L HA 0.171 4.523 4.340 0.020 0.000 0.247 168 L C -0.235 176.622 176.870 -0.022 0.000 1.204 168 L CA -0.636 54.167 54.840 -0.062 0.000 1.153 168 L CB 0.094 42.057 42.059 -0.160 0.000 1.415 168 L HN 0.095 nan 8.230 nan 0.000 0.406 169 V N 2.408 122.323 119.914 0.003 0.000 2.372 169 V HA 0.264 4.396 4.120 0.020 0.000 0.261 169 V C 1.024 177.121 176.094 0.005 0.000 1.055 169 V CA 0.188 62.492 62.300 0.006 0.000 0.930 169 V CB 0.338 32.169 31.823 0.013 0.000 1.031 169 V HN 0.793 nan 8.190 nan 0.000 0.479 170 K N 2.150 122.550 120.400 -0.001 0.000 3.230 170 K HA -0.220 4.112 4.320 0.020 0.000 0.285 170 K C 0.514 177.108 176.600 -0.009 0.000 1.196 170 K CA 1.462 57.746 56.287 -0.005 0.000 0.838 170 K CB -2.587 29.911 32.500 -0.002 0.000 1.262 170 K HN 1.219 nan 8.250 nan 0.000 0.492 171 T N -1.979 112.572 114.554 -0.004 0.000 2.810 171 T HA 0.499 4.861 4.350 0.020 0.000 0.277 171 T C 1.649 176.315 174.700 -0.058 0.000 0.973 171 T CA 0.400 62.494 62.100 -0.010 0.000 0.949 171 T CB 1.031 69.923 68.868 0.040 0.000 1.075 171 T HN 0.791 nan 8.240 nan 0.000 0.537 172 R N -0.293 120.121 120.500 -0.142 0.000 2.153 172 R HA 0.177 4.529 4.340 0.020 0.000 0.218 172 R C 0.210 176.321 176.300 -0.316 0.000 1.072 172 R CA 0.490 56.430 56.100 -0.267 0.000 0.990 172 R CB -0.573 29.488 30.300 -0.398 0.000 0.889 172 R HN 0.467 nan 8.270 nan 0.000 0.452 173 F N 2.013 121.942 119.950 -0.034 0.000 2.427 173 F HA 0.251 4.790 4.527 0.021 0.000 0.352 173 F C 1.268 177.032 175.800 -0.060 0.000 1.100 173 F CA -0.626 57.348 58.000 -0.044 0.000 1.191 173 F CB 1.457 40.425 39.000 -0.054 0.000 1.128 173 F HN -0.190 nan 8.300 nan 0.000 0.533 174 K N 0.905 121.399 120.400 0.155 0.000 2.365 174 K HA 0.041 4.373 4.320 0.020 0.000 0.197 174 K C 0.204 176.821 176.600 0.027 0.000 1.042 174 K CA 0.542 56.866 56.287 0.062 0.000 0.987 174 K CB 0.174 32.705 32.500 0.052 0.000 0.779 174 K HN 0.641 nan 8.250 nan 0.000 0.484 175 S N -1.874 113.841 115.700 0.026 0.000 2.588 175 S HA 0.212 4.694 4.470 0.020 0.000 0.269 175 S C 0.151 174.681 174.600 -0.116 0.000 1.157 175 S CA -0.899 57.275 58.200 -0.042 0.000 0.824 175 S CB 0.965 64.213 63.200 0.080 0.000 1.126 175 S HN 0.144 nan 8.310 nan 0.000 0.464 176 H N -0.039 118.996 119.070 -0.058 0.000 2.422 176 H HA 0.006 4.574 4.556 0.020 0.000 0.298 176 H C 0.994 176.208 175.328 -0.190 0.000 1.098 176 H CA 2.591 58.544 56.048 -0.157 0.000 1.315 176 H CB -0.294 29.339 29.762 -0.214 0.000 1.382 176 H HN 0.626 nan 8.280 nan 0.000 0.523 177 Y N 0.738 121.062 120.300 0.041 0.000 2.224 177 Y HA -0.193 4.369 4.550 0.019 0.000 0.289 177 Y C 2.608 178.467 175.900 -0.068 0.000 1.146 177 Y CA 1.440 59.523 58.100 -0.027 0.000 1.182 177 Y CB -0.177 38.264 38.460 -0.032 0.000 0.983 177 Y HN 0.315 nan 8.280 nan 0.000 0.524 178 E N -0.013 120.244 120.200 0.094 0.000 2.028 178 E HA -0.229 4.133 4.350 0.020 0.000 0.191 178 E C 2.172 178.618 176.600 -0.256 0.000 0.988 178 E CA 1.149 57.563 56.400 0.023 0.000 0.799 178 E CB -0.329 29.448 29.700 0.128 0.000 0.755 178 E HN 0.326 nan 8.360 nan 0.000 0.447 179 L N 1.001 121.915 121.223 -0.515 0.000 2.043 179 L HA -0.170 4.183 4.340 0.020 0.000 0.212 179 L C 2.196 178.751 176.870 -0.525 0.000 1.075 179 L CA 2.402 56.660 54.840 -0.971 0.000 0.752 179 L CB -0.745 40.898 42.059 -0.694 0.000 0.891 179 L HN 0.163 nan 8.230 nan 0.000 0.432 180 A N -0.665 121.999 122.820 -0.260 0.000 1.930 180 A HA 0.012 4.344 4.320 0.020 0.000 0.217 180 A C 2.457 179.998 177.584 -0.072 0.000 1.175 180 A CA 1.589 53.534 52.037 -0.154 0.000 0.627 180 A CB -1.116 17.830 19.000 -0.090 0.000 0.815 180 A HN 0.597 nan 8.150 nan 0.000 0.443 181 A N 0.539 123.352 122.820 -0.011 0.000 1.883 181 A HA -0.223 4.110 4.320 0.020 0.000 0.217 181 A C 1.977 179.591 177.584 0.050 0.000 1.186 181 A CA 1.663 53.775 52.037 0.124 0.000 0.624 181 A CB -0.766 18.334 19.000 0.166 0.000 0.822 181 A HN 0.642 nan 8.150 nan 0.000 0.444 182 N N -0.708 117.960 118.700 -0.055 0.000 2.166 182 N HA -0.150 4.602 4.740 0.020 0.000 0.186 182 N C 2.004 177.503 175.510 -0.018 0.000 1.019 182 N CA 1.282 54.332 53.050 -0.001 0.000 0.856 182 N CB -0.223 38.271 38.487 0.012 0.000 0.993 182 N HN 0.479 nan 8.380 nan 0.000 0.426 183 R N 0.931 121.347 120.500 -0.141 0.000 2.070 183 R HA -0.041 4.311 4.340 0.020 0.000 0.233 183 R C 2.399 178.734 176.300 0.059 0.000 1.137 183 R CA 1.407 57.423 56.100 -0.141 0.000 0.945 183 R CB -0.307 29.718 30.300 -0.458 0.000 0.845 183 R HN 0.170 nan 8.270 nan 0.000 0.430 184 A N 0.315 123.178 122.820 0.072 0.000 1.877 184 A HA -0.235 4.097 4.320 0.020 0.000 0.216 184 A C 2.022 179.630 177.584 0.041 0.000 1.186 184 A CA 1.432 53.563 52.037 0.155 0.000 0.620 184 A CB -0.805 18.351 19.000 0.260 0.000 0.822 184 A HN 0.518 nan 8.150 nan 0.000 0.443 185 Y N 0.610 120.725 120.300 -0.307 0.000 2.181 185 Y HA -0.173 4.389 4.550 0.020 0.000 0.288 185 Y C 2.449 178.190 175.900 -0.265 0.000 1.146 185 Y CA 1.921 59.654 58.100 -0.613 0.000 1.164 185 Y CB -0.313 37.614 38.460 -0.889 0.000 0.982 185 Y HN 0.231 nan 8.280 nan 0.000 0.515 186 R N -0.519 119.763 120.500 -0.363 0.000 2.073 186 R HA -0.127 4.225 4.340 0.020 0.000 0.234 186 R C 2.237 178.378 176.300 -0.264 0.000 1.134 186 R CA 1.647 57.528 56.100 -0.364 0.000 0.952 186 R CB -0.829 29.420 30.300 -0.086 0.000 0.850 186 R HN 0.294 nan 8.270 nan 0.000 0.433 187 V N 1.752 121.595 119.914 -0.118 0.000 2.287 187 V HA -0.317 3.815 4.120 0.020 0.000 0.248 187 V C 2.499 178.507 176.094 -0.143 0.000 1.053 187 V CA 1.898 64.122 62.300 -0.127 0.000 1.027 187 V CB -0.476 31.331 31.823 -0.026 0.000 0.646 187 V HN 0.362 nan 8.190 nan 0.000 0.447 188 M N -0.239 119.293 119.600 -0.113 0.000 2.089 188 M HA -0.321 4.171 4.480 0.020 0.000 0.257 188 M C 2.342 178.542 176.300 -0.167 0.000 1.071 188 M CA 2.473 57.721 55.300 -0.087 0.000 1.096 188 M CB -0.265 32.326 32.600 -0.016 0.000 1.330 188 M HN 0.258 nan 8.290 nan 0.000 0.403 189 K N -0.536 119.653 120.400 -0.351 0.000 2.063 189 K HA -0.151 4.181 4.320 0.020 0.000 0.208 189 K C 1.521 177.988 176.600 -0.222 0.000 1.048 189 K CA 1.863 57.947 56.287 -0.338 0.000 0.928 189 K CB -0.168 32.009 32.500 -0.538 0.000 0.713 189 K HN 0.299 nan 8.250 nan 0.000 0.442 190 V N 1.380 121.171 119.914 -0.205 0.000 2.343 190 V HA -0.250 3.882 4.120 0.020 0.000 0.247 190 V C 2.266 178.322 176.094 -0.064 0.000 1.051 190 V CA 1.668 63.876 62.300 -0.154 0.000 1.036 190 V CB -0.405 31.355 31.823 -0.104 0.000 0.654 190 V HN 0.332 nan 8.190 nan 0.000 0.451 191 L N -0.673 120.528 121.223 -0.037 0.000 2.079 191 L HA -0.215 4.137 4.340 0.020 0.000 0.210 191 L C 2.343 179.229 176.870 0.027 0.000 1.081 191 L CA 1.711 56.572 54.840 0.034 0.000 0.752 191 L CB -0.479 41.589 42.059 0.015 0.000 0.896 191 L HN 0.293 nan 8.230 nan 0.000 0.433 192 I N -0.794 119.758 120.570 -0.030 0.000 2.252 192 I HA -0.317 3.866 4.170 0.020 0.000 0.245 192 I C 2.719 178.791 176.117 -0.074 0.000 1.102 192 I CA 1.218 62.496 61.300 -0.036 0.000 1.385 192 I CB -0.401 37.574 38.000 -0.041 0.000 1.064 192 I HN 0.380 nan 8.210 nan 0.000 0.414 193 Q N 0.877 120.581 119.800 -0.159 0.000 2.152 193 Q HA -0.240 4.112 4.340 0.020 0.000 0.206 193 Q C 1.634 177.445 176.000 -0.315 0.000 0.985 193 Q CA 1.900 57.538 55.803 -0.276 0.000 0.863 193 Q CB -0.157 28.319 28.738 -0.436 0.000 0.904 193 Q HN 0.598 nan 8.270 nan 0.000 0.422 194 Y N -1.113 119.161 120.300 -0.043 0.000 2.477 194 Y HA 0.182 4.743 4.550 0.019 0.000 0.303 194 Y C 1.358 177.246 175.900 -0.019 0.000 1.202 194 Y CA 0.248 58.330 58.100 -0.031 0.000 1.282 194 Y CB 0.582 39.021 38.460 -0.036 0.000 1.071 194 Y HN 0.382 nan 8.280 nan 0.000 0.510 195 G N -0.467 108.374 108.800 0.069 0.000 2.179 195 G HA2 -0.258 3.714 3.960 0.020 0.000 0.220 195 G HA3 -0.258 3.714 3.960 0.020 0.000 0.220 195 G C -0.087 174.838 174.900 0.041 0.000 0.990 195 G CA -0.107 45.021 45.100 0.047 0.000 0.646 195 G HN 0.072 nan 8.290 nan 0.000 0.517 196 V N 1.848 121.790 119.914 0.048 0.000 2.585 196 V HA 0.178 4.310 4.120 0.020 0.000 0.296 196 V C 1.149 177.254 176.094 0.018 0.000 1.035 196 V CA -0.513 61.808 62.300 0.035 0.000 1.084 196 V CB 1.247 33.096 31.823 0.042 0.000 0.953 196 V HN 0.442 nan 8.190 nan 0.000 0.483 197 N N 6.604 125.309 118.700 0.008 0.000 2.440 197 N HA 0.037 4.789 4.740 0.020 0.000 0.265 197 N C -1.543 173.970 175.510 0.005 0.000 1.239 197 N CA -1.085 51.965 53.050 0.001 0.000 0.909 197 N CB 1.652 40.131 38.487 -0.014 0.000 1.066 197 N HN 0.371 nan 8.380 nan 0.000 0.474 198 P HA -0.119 nan 4.420 nan 0.000 0.218 198 P C 0.939 178.266 177.300 0.045 0.000 1.146 198 P CA 1.034 64.158 63.100 0.039 0.000 0.813 198 P CB 0.252 31.979 31.700 0.045 0.000 0.778 199 N N -0.461 118.256 118.700 0.028 0.000 2.443 199 N HA -0.164 4.588 4.740 0.020 0.000 0.184 199 N C 1.411 176.912 175.510 -0.015 0.000 1.037 199 N CA 1.065 54.138 53.050 0.039 0.000 0.896 199 N CB -0.395 38.113 38.487 0.035 0.000 0.959 199 N HN 0.222 nan 8.380 nan 0.000 0.442 200 Q N -0.895 118.839 119.800 -0.109 0.000 2.319 200 Q HA 0.244 4.596 4.340 0.020 0.000 0.202 200 Q C -0.430 175.556 176.000 -0.023 0.000 0.896 200 Q CA 0.038 55.669 55.803 -0.287 0.000 0.942 200 Q CB 0.706 29.267 28.738 -0.296 0.000 1.083 200 Q HN 0.328 nan 8.270 nan 0.000 0.510 201 L N 0.096 121.359 121.223 0.067 0.000 2.341 201 L HA 0.552 4.904 4.340 0.020 0.000 0.267 201 L C -0.257 176.703 176.870 0.150 0.000 1.009 201 L CA -0.681 54.226 54.840 0.111 0.000 0.819 201 L CB 2.105 44.224 42.059 0.099 0.000 1.323 201 L HN -0.034 nan 8.230 nan 0.000 0.425 202 S N 0.524 116.323 115.700 0.165 0.000 2.588 202 S HA 0.739 5.221 4.470 0.020 0.000 0.269 202 S C -1.158 173.585 174.600 0.238 0.000 1.157 202 S CA -0.839 57.461 58.200 0.166 0.000 0.824 202 S CB 1.857 65.093 63.200 0.060 0.000 1.126 202 S HN 0.458 nan 8.310 nan 0.000 0.464 203 F N -0.695 119.294 119.950 0.066 0.000 2.563 203 F HA 0.941 5.480 4.527 0.019 0.000 0.316 203 F C -0.688 175.118 175.800 0.009 0.000 1.076 203 F CA -0.729 57.310 58.000 0.064 0.000 0.921 203 F CB 1.779 40.844 39.000 0.108 0.000 1.209 203 F HN 0.602 nan 8.300 nan 0.000 0.462 204 S N 1.168 116.897 115.700 0.048 0.000 2.541 204 S HA 0.597 5.079 4.470 0.020 0.000 0.280 204 S C -1.213 173.315 174.600 -0.119 0.000 1.112 204 S CA -0.843 57.257 58.200 -0.166 0.000 0.925 204 S CB 1.769 64.868 63.200 -0.167 0.000 1.067 204 S HN 0.861 nan 8.310 nan 0.000 0.479 205 S N 1.380 116.933 115.700 -0.245 0.000 2.437 205 S HA 0.503 4.985 4.470 0.020 0.000 0.305 205 S C -0.672 173.730 174.600 -0.330 0.000 1.109 205 S CA -0.420 57.686 58.200 -0.157 0.000 1.099 205 S CB 0.220 63.440 63.200 0.033 0.000 1.004 205 S HN 0.679 nan 8.310 nan 0.000 0.475 206 Y N 3.939 124.118 120.300 -0.202 0.000 2.458 206 Y HA 0.293 4.855 4.550 0.019 0.000 0.256 206 Y C 1.901 177.723 175.900 -0.131 0.000 1.159 206 Y CA 0.323 58.345 58.100 -0.129 0.000 1.261 206 Y CB -0.014 38.176 38.460 -0.450 0.000 1.119 206 Y HN 1.046 nan 8.280 nan 0.000 0.524 207 G N 1.033 109.738 108.800 -0.159 0.000 2.614 207 G HA2 -0.423 3.549 3.960 0.020 0.000 0.303 207 G HA3 -0.423 3.549 3.960 0.020 0.000 0.303 207 G C 1.216 175.992 174.900 -0.207 0.000 1.270 207 G CA 0.892 45.722 45.100 -0.450 0.000 0.988 207 G HN 0.600 nan 8.290 nan 0.000 0.551 208 S N 0.204 115.718 115.700 -0.310 0.000 2.634 208 S HA 0.406 4.888 4.470 0.020 0.000 0.221 208 S C 1.092 175.647 174.600 -0.074 0.000 0.952 208 S CA 1.118 59.187 58.200 -0.220 0.000 0.930 208 S CB -0.475 62.442 63.200 -0.471 0.000 0.780 208 S HN 1.895 nan 8.310 nan 0.000 0.498 209 T N 0.409 114.966 114.554 0.005 0.000 2.828 209 T HA 0.321 4.684 4.350 0.020 0.000 0.290 209 T C 0.317 175.131 174.700 0.190 0.000 1.019 209 T CA -0.439 61.721 62.100 0.100 0.000 1.031 209 T CB 0.015 68.989 68.868 0.177 0.000 1.001 209 T HN 0.397 nan 8.240 nan 0.000 0.531 210 N N 0.563 119.332 118.700 0.115 0.000 2.758 210 N HA -0.096 4.656 4.740 0.020 0.000 0.248 210 N C -2.458 173.020 175.510 -0.054 0.000 1.076 210 N CA 0.350 53.433 53.050 0.055 0.000 0.696 210 N CB -1.206 37.351 38.487 0.116 0.000 0.979 210 N HN 0.649 nan 8.380 nan 0.000 0.550 211 P HA 0.138 nan 4.420 nan 0.000 0.272 211 P C 1.314 178.540 177.300 -0.124 0.000 1.230 211 P CA -0.339 62.709 63.100 -0.088 0.000 0.788 211 P CB 0.873 32.543 31.700 -0.050 0.000 0.949 212 I N 0.135 120.616 120.570 -0.149 0.000 2.333 212 I HA -0.072 4.110 4.170 0.020 0.000 0.246 212 I C 1.227 177.297 176.117 -0.078 0.000 1.106 212 I CA 1.169 62.393 61.300 -0.127 0.000 1.411 212 I CB -0.101 37.821 38.000 -0.130 0.000 1.082 212 I HN 0.401 nan 8.210 nan 0.000 0.420 213 A N 0.356 123.139 122.820 -0.061 0.000 2.454 213 A HA 0.640 4.972 4.320 0.020 0.000 0.302 213 A C -2.487 175.078 177.584 -0.032 0.000 1.079 213 A CA -1.480 50.532 52.037 -0.041 0.000 0.731 213 A CB 0.651 19.632 19.000 -0.032 0.000 1.299 213 A HN -0.153 nan 8.150 nan 0.000 0.413 214 P HA 0.023 nan 4.420 nan 0.000 0.267 214 P C -0.541 176.749 177.300 -0.018 0.000 1.201 214 P CA 0.216 63.304 63.100 -0.020 0.000 0.775 214 P CB 0.271 31.962 31.700 -0.015 0.000 0.854 215 N N 0.908 119.597 118.700 -0.017 0.000 3.052 215 N HA 0.019 4.771 4.740 0.020 0.000 0.302 215 N C 0.102 175.608 175.510 -0.006 0.000 1.332 215 N CA -0.135 52.906 53.050 -0.014 0.000 1.129 215 N CB -0.318 38.155 38.487 -0.023 0.000 1.436 215 N HN 0.411 nan 8.380 nan 0.000 0.536 216 D N -0.731 119.667 120.400 -0.004 0.000 2.501 216 D HA 0.046 4.698 4.640 0.020 0.000 0.224 216 D C -0.452 175.850 176.300 0.003 0.000 1.202 216 D CA -0.423 53.577 54.000 -0.000 0.000 0.829 216 D CB -0.079 40.720 40.800 -0.002 0.000 1.023 216 D HN 0.110 nan 8.370 nan 0.000 0.499 217 S N -1.312 114.391 115.700 0.006 0.000 2.709 217 S HA 0.081 4.563 4.470 0.020 0.000 0.305 217 S C 0.442 175.049 174.600 0.013 0.000 0.974 217 S CA -0.564 57.641 58.200 0.009 0.000 0.837 217 S CB 0.289 63.492 63.200 0.006 0.000 1.032 217 S HN 0.025 nan 8.310 nan 0.000 0.461 218 L N 1.539 122.773 121.223 0.017 0.000 2.113 218 L HA -0.330 4.022 4.340 0.020 0.000 0.237 218 L C 2.380 179.263 176.870 0.022 0.000 1.113 218 L CA 2.847 57.701 54.840 0.023 0.000 0.837 218 L CB -0.609 41.463 42.059 0.023 0.000 0.929 218 L HN 0.996 nan 8.230 nan 0.000 0.449 219 E N -0.019 120.190 120.200 0.016 0.000 2.049 219 E HA -0.237 4.125 4.350 0.020 0.000 0.198 219 E C 1.971 178.578 176.600 0.011 0.000 1.007 219 E CA 1.898 58.306 56.400 0.013 0.000 0.809 219 E CB -0.238 29.466 29.700 0.006 0.000 0.749 219 E HN 0.531 nan 8.360 nan 0.000 0.450 220 N N 0.130 118.834 118.700 0.006 0.000 2.080 220 N HA -0.087 4.665 4.740 0.020 0.000 0.189 220 N C 1.723 177.235 175.510 0.004 0.000 1.036 220 N CA 0.986 54.036 53.050 0.000 0.000 0.846 220 N CB -0.205 38.279 38.487 -0.004 0.000 1.015 220 N HN 0.082 nan 8.380 nan 0.000 0.423 221 R N 0.077 120.583 120.500 0.010 0.000 2.103 221 R HA -0.088 4.264 4.340 0.020 0.000 0.242 221 R C 2.039 178.359 176.300 0.033 0.000 1.142 221 R CA 1.160 57.270 56.100 0.016 0.000 0.960 221 R CB -0.203 30.110 30.300 0.021 0.000 0.858 221 R HN 0.208 nan 8.270 nan 0.000 0.439 222 M N 0.736 120.361 119.600 0.041 0.000 2.149 222 M HA -0.165 4.327 4.480 0.020 0.000 0.261 222 M C 1.842 178.179 176.300 0.062 0.000 1.064 222 M CA 1.681 57.018 55.300 0.062 0.000 1.102 222 M CB -0.603 32.031 32.600 0.058 0.000 1.369 222 M HN -0.064 nan 8.290 nan 0.000 0.408 223 K N 0.185 120.605 120.400 0.032 0.000 2.160 223 K HA -0.141 4.191 4.320 0.020 0.000 0.206 223 K C 1.575 178.187 176.600 0.019 0.000 1.047 223 K CA 1.198 57.495 56.287 0.017 0.000 0.930 223 K CB -0.182 32.310 32.500 -0.013 0.000 0.720 223 K HN 0.359 nan 8.250 nan 0.000 0.450 224 N N 0.571 119.285 118.700 0.023 0.000 2.416 224 N HA -0.053 4.699 4.740 0.020 0.000 0.177 224 N C -0.349 175.218 175.510 0.095 0.000 1.036 224 N CA 0.504 53.565 53.050 0.018 0.000 0.901 224 N CB -0.105 38.382 38.487 -0.001 0.000 0.976 224 N HN 0.252 nan 8.380 nan 0.000 0.444 225 N N 2.094 120.872 118.700 0.130 0.000 2.739 225 N HA 0.052 4.804 4.740 0.020 0.000 0.266 225 N C 0.040 175.771 175.510 0.367 0.000 1.168 225 N CA -0.162 53.001 53.050 0.188 0.000 1.055 225 N CB 0.391 38.982 38.487 0.173 0.000 1.393 225 N HN 0.216 nan 8.380 nan 0.000 0.514 226 R N -0.151 120.582 120.500 0.389 0.000 2.752 226 R HA 0.541 4.893 4.340 0.020 0.000 0.271 226 R C -2.134 174.519 176.300 0.588 0.000 1.026 226 R CA -0.651 55.756 56.100 0.511 0.000 0.901 226 R CB 0.774 31.236 30.300 0.270 0.000 1.243 226 R HN 0.006 nan 8.270 nan 0.000 0.463 227 V N 1.021 121.300 119.914 0.609 0.000 2.604 227 V HA 0.473 4.605 4.120 0.020 0.000 0.305 227 V C -0.447 175.898 176.094 0.418 0.000 1.043 227 V CA -0.715 61.929 62.300 0.573 0.000 0.888 227 V CB 1.916 34.109 31.823 0.616 0.000 0.995 227 V HN 0.748 nan 8.190 nan 0.000 0.429 228 E N 3.221 123.686 120.200 0.440 0.000 2.238 228 E HA 0.613 4.975 4.350 0.020 0.000 0.267 228 E C -0.965 175.801 176.600 0.275 0.000 0.887 228 E CA -0.779 55.788 56.400 0.278 0.000 0.769 228 E CB 2.852 32.793 29.700 0.402 0.000 1.187 228 E HN 0.728 nan 8.360 nan 0.000 0.416 229 I N -0.552 120.051 120.570 0.054 0.000 2.354 229 I HA 0.486 4.668 4.170 0.020 0.000 0.292 229 I C -1.184 174.859 176.117 -0.124 0.000 0.989 229 I CA -0.542 60.758 61.300 0.000 0.000 1.188 229 I CB 0.512 38.433 38.000 -0.131 0.000 1.342 229 I HN 0.240 nan 8.210 nan 0.000 0.457 230 F N 6.238 126.074 119.950 -0.190 0.000 2.420 230 F HA 0.565 5.103 4.527 0.019 0.000 0.342 230 F C -0.308 175.322 175.800 -0.285 0.000 1.113 230 F CA -0.407 57.502 58.000 -0.153 0.000 1.059 230 F CB 1.344 40.352 39.000 0.014 0.000 1.128 230 F HN 0.321 nan 8.300 nan 0.000 0.475 231 F N 1.260 121.314 119.950 0.172 0.000 2.394 231 F HA 0.376 4.919 4.527 0.026 0.000 0.340 231 F C 0.562 176.466 175.800 0.175 0.000 1.105 231 F CA -0.531 57.559 58.000 0.150 0.000 1.124 231 F CB 1.400 40.451 39.000 0.085 0.000 1.145 231 F HN 0.285 nan 8.300 nan 0.000 0.505 232 S N 2.442 118.336 115.700 0.324 0.000 2.498 232 S HA 0.561 5.044 4.470 0.020 0.000 0.324 232 S C -0.570 174.163 174.600 0.222 0.000 1.071 232 S CA -0.280 58.066 58.200 0.243 0.000 1.113 232 S CB 0.677 63.990 63.200 0.189 0.000 0.976 232 S HN 0.782 nan 8.310 nan 0.000 0.462 233 T N 2.979 117.639 114.554 0.176 0.000 2.900 233 T HA 0.495 4.857 4.350 0.020 0.000 0.303 233 T C -1.207 173.550 174.700 0.095 0.000 1.142 233 T CA -0.745 61.439 62.100 0.139 0.000 1.007 233 T CB 1.311 70.255 68.868 0.127 0.000 1.156 233 T HN 0.756 nan 8.240 nan 0.000 0.490 234 D N 2.210 122.655 120.400 0.074 0.000 2.411 234 D HA 0.477 5.129 4.640 0.020 0.000 0.251 234 D C 1.529 177.854 176.300 0.042 0.000 1.201 234 D CA -0.083 53.948 54.000 0.052 0.000 0.996 234 D CB 0.444 41.270 40.800 0.043 0.000 1.101 234 D HN 0.571 nan 8.370 nan 0.000 0.504 235 A N 0.497 123.335 122.820 0.030 0.000 2.024 235 A HA -0.219 4.113 4.320 0.020 0.000 0.220 235 A C 1.670 179.262 177.584 0.014 0.000 1.164 235 A CA 1.271 53.319 52.037 0.019 0.000 0.643 235 A CB -0.672 18.336 19.000 0.013 0.000 0.806 235 A HN 0.570 nan 8.150 nan 0.000 0.451 236 N N -0.089 118.623 118.700 0.019 0.000 2.395 236 N HA -0.032 4.720 4.740 0.020 0.000 0.175 236 N C 0.504 176.027 175.510 0.020 0.000 1.029 236 N CA 1.147 54.206 53.050 0.016 0.000 0.897 236 N CB -0.210 38.288 38.487 0.018 0.000 0.991 236 N HN 0.390 nan 8.380 nan 0.000 0.441 237 D N 0.507 120.925 120.400 0.029 0.000 2.333 237 D HA 0.040 4.692 4.640 0.020 0.000 0.208 237 D C 1.917 178.231 176.300 0.023 0.000 0.984 237 D CA -0.019 54.001 54.000 0.033 0.000 0.873 237 D CB 0.085 40.916 40.800 0.053 0.000 0.935 237 D HN 0.125 nan 8.370 nan 0.000 0.521 238 L N 0.838 122.072 121.223 0.018 0.000 2.083 238 L HA -0.201 4.151 4.340 0.020 0.000 0.209 238 L C 2.057 178.928 176.870 0.001 0.000 1.083 238 L CA 1.301 56.142 54.840 0.002 0.000 0.752 238 L CB -0.187 41.874 42.059 0.003 0.000 0.899 238 L HN 0.026 nan 8.230 nan 0.000 0.433 239 S N -0.935 114.768 115.700 0.005 0.000 2.368 239 S HA -0.183 4.299 4.470 0.020 0.000 0.224 239 S C 1.911 176.540 174.600 0.048 0.000 1.029 239 S CA 0.863 59.075 58.200 0.022 0.000 0.988 239 S CB -0.420 62.782 63.200 0.003 0.000 0.838 239 S HN 0.412 nan 8.310 nan 0.000 0.462 240 K N 1.277 121.691 120.400 0.024 0.000 2.044 240 K HA -0.056 4.276 4.320 0.020 0.000 0.210 240 K C 2.118 178.717 176.600 -0.002 0.000 1.049 240 K CA 1.816 58.112 56.287 0.016 0.000 0.927 240 K CB -0.631 31.878 32.500 0.014 0.000 0.713 240 K HN 0.426 nan 8.250 nan 0.000 0.443 241 I N 0.338 120.892 120.570 -0.026 0.000 2.163 241 I HA -0.335 3.847 4.170 0.020 0.000 0.243 241 I C 2.722 178.785 176.117 -0.089 0.000 1.085 241 I CA 1.354 62.592 61.300 -0.104 0.000 1.347 241 I CB -0.597 37.267 38.000 -0.227 0.000 1.044 241 I HN 0.346 nan 8.210 nan 0.000 0.408 242 H N 1.111 120.111 119.070 -0.117 0.000 2.319 242 H HA -0.161 4.404 4.556 0.014 0.000 0.299 242 H C 2.419 177.718 175.328 -0.048 0.000 1.092 242 H CA 2.087 58.084 56.048 -0.085 0.000 1.302 242 H CB 0.212 29.934 29.762 -0.065 0.000 1.373 242 H HN 0.232 nan 8.280 nan 0.000 0.497 243 S N 0.329 116.032 115.700 0.004 0.000 2.383 243 S HA -0.125 4.358 4.470 0.020 0.000 0.229 243 S C 2.342 176.894 174.600 -0.081 0.000 1.030 243 S CA 1.380 59.559 58.200 -0.034 0.000 1.002 243 S CB -0.139 63.068 63.200 0.011 0.000 0.829 243 S HN 0.378 nan 8.310 nan 0.000 0.467 244 I N 0.828 121.355 120.570 -0.071 0.000 2.500 244 I HA -0.078 4.104 4.170 0.020 0.000 0.252 244 I C 1.913 177.986 176.117 -0.073 0.000 1.142 244 I CA 0.720 61.981 61.300 -0.066 0.000 1.451 244 I CB -0.263 37.711 38.000 -0.043 0.000 1.093 244 I HN 0.216 nan 8.210 nan 0.000 0.430 245 L N 0.095 121.271 121.223 -0.079 0.000 2.023 245 L HA -0.133 4.219 4.340 0.020 0.000 0.205 245 L C 0.617 177.494 176.870 0.012 0.000 1.073 245 L CA 1.146 56.001 54.840 0.024 0.000 0.745 245 L CB -0.545 41.493 42.059 -0.034 0.000 0.900 245 L HN 0.091 nan 8.230 nan 0.000 0.435 246 D N 0.556 120.841 120.400 -0.190 0.000 2.671 246 D HA 0.022 4.674 4.640 0.020 0.000 0.228 246 D C 0.737 176.973 176.300 -0.106 0.000 1.102 246 D CA 0.266 54.159 54.000 -0.178 0.000 1.044 246 D CB -0.189 40.385 40.800 -0.377 0.000 1.113 246 D HN 0.268 nan 8.370 nan 0.000 0.480 247 N N 0.911 119.568 118.700 -0.071 0.000 2.416 247 N HA -0.150 4.602 4.740 0.020 0.000 0.326 247 N C 0.956 176.395 175.510 -0.118 0.000 0.742 247 N CA 0.159 53.163 53.050 -0.077 0.000 0.558 247 N CB -0.059 38.385 38.487 -0.072 0.000 2.406 247 N HN 0.092 nan 8.380 nan 0.000 1.113 248 E N -0.123 119.954 120.200 -0.204 0.000 2.478 248 E HA 0.216 4.578 4.350 0.020 0.000 0.194 248 E C 0.203 176.445 176.600 -0.597 0.000 1.045 248 E CA 0.870 57.035 56.400 -0.391 0.000 0.868 248 E CB -0.102 29.307 29.700 -0.486 0.000 0.885 248 E HN 0.395 nan 8.360 nan 0.000 0.505 249 F N -0.632 119.297 119.950 -0.035 0.000 2.706 249 F HA 0.427 4.964 4.527 0.016 0.000 0.313 249 F C 0.110 175.884 175.800 -0.044 0.000 1.096 249 F CA -0.528 57.452 58.000 -0.034 0.000 1.219 249 F CB 0.259 39.239 39.000 -0.032 0.000 1.051 249 F HN -0.144 nan 8.300 nan 0.000 0.568 250 N N 0.000 118.741 118.700 0.068 0.000 1.763 250 N HA 0.000 4.752 4.740 0.020 0.000 0.220 250 N CA 0.000 53.068 53.050 0.030 0.000 0.885 250 N CB 0.000 38.495 38.487 0.013 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667