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 3meu_1_A DATA FIRST_RESID 114 DATA SEQUENCE GRRGVLXTLL QQSAXTLPLW IGKPGDKPPP LCGAIPASGD YVARPGDKVA DATA SEQUENCE ARVKAVDGDE QWILAEVVSY SHATNKYEVD DIDEEGKERH TLSRRRVIPL DATA SEQUENCE PQWKANPETD PEALFQKEQL VLALYPQTTC FYRALIHAPP QRPQDDYSVL DATA SEQUENCE FEDTSYADGY SPPLNVAQRY VVACK 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 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.855 3.960 -0.175 0.000 0.244 114 G C 0.000 174.905 174.900 0.008 0.000 0.946 114 G CA 0.000 45.104 45.100 0.007 0.000 0.502 115 R N -0.247 120.257 120.500 0.008 0.000 2.096 115 R HA -0.089 4.146 4.340 -0.175 0.000 0.240 115 R C 2.537 178.841 176.300 0.008 0.000 1.139 115 R CA 1.948 58.053 56.100 0.009 0.000 0.952 115 R CB -0.221 30.085 30.300 0.009 0.000 0.854 115 R HN 0.401 nan 8.270 nan 0.000 0.436 116 R N -0.299 120.204 120.500 0.006 0.000 2.073 116 R HA -0.079 4.156 4.340 -0.175 0.000 0.234 116 R C 2.353 178.656 176.300 0.004 0.000 1.134 116 R CA 1.554 57.657 56.100 0.004 0.000 0.952 116 R CB -1.052 29.249 30.300 0.002 0.000 0.850 116 R HN 0.495 nan 8.270 nan 0.000 0.433 117 G N 0.641 109.444 108.800 0.006 0.000 2.421 117 G HA2 -0.198 3.657 3.960 -0.175 0.000 0.216 117 G HA3 -0.198 3.657 3.960 -0.175 0.000 0.216 117 G C 1.623 176.530 174.900 0.011 0.000 1.171 117 G CA 0.716 45.820 45.100 0.008 0.000 0.775 117 G HN 0.147 nan 8.290 nan 0.000 0.543 118 V N 1.186 121.107 119.914 0.012 0.000 2.287 118 V HA -0.071 3.944 4.120 -0.175 0.000 0.248 118 V C 2.071 178.175 176.094 0.017 0.000 1.053 118 V CA 0.873 63.182 62.300 0.015 0.000 1.027 118 V CB -0.527 31.305 31.823 0.015 0.000 0.646 118 V HN 0.245 nan 8.190 nan 0.000 0.447 122 L N 1.899 123.149 121.223 0.045 0.000 2.013 122 L HA -0.069 4.166 4.340 -0.175 0.000 0.212 122 L C 2.370 179.299 176.870 0.098 0.000 1.073 122 L CA 1.616 56.493 54.840 0.062 0.000 0.753 122 L CB -0.620 41.472 42.059 0.054 0.000 0.890 122 L HN 0.307 nan 8.230 nan 0.000 0.432 123 L N -1.009 120.268 121.223 0.090 0.000 2.012 123 L HA -0.259 3.976 4.340 -0.175 0.000 0.210 123 L C 2.869 179.875 176.870 0.227 0.000 1.073 123 L CA 1.231 56.169 54.840 0.163 0.000 0.748 123 L CB -0.702 41.377 42.059 0.033 0.000 0.891 123 L HN 0.379 nan 8.230 nan 0.000 0.431 124 Q N -0.231 119.648 119.800 0.132 0.000 2.084 124 Q HA -0.265 3.969 4.340 -0.175 0.000 0.202 124 Q C 2.124 178.177 176.000 0.087 0.000 0.978 124 Q CA 1.647 57.515 55.803 0.107 0.000 0.844 124 Q CB -0.349 28.430 28.738 0.068 0.000 0.898 124 Q HN 0.460 nan 8.270 nan 0.000 0.426 125 Q N 0.389 120.235 119.800 0.077 0.000 2.077 125 Q HA -0.144 4.091 4.340 -0.175 0.000 0.206 125 Q C 2.149 178.182 176.000 0.056 0.000 0.989 125 Q CA 2.235 58.072 55.803 0.058 0.000 0.853 125 Q CB -0.477 28.293 28.738 0.053 0.000 0.907 125 Q HN 0.259 nan 8.270 nan 0.000 0.418 126 S N -0.789 114.965 115.700 0.089 0.000 2.387 126 S HA 0.137 4.502 4.470 -0.175 0.000 0.226 126 S C 0.886 175.470 174.600 -0.026 0.000 1.026 126 S CA 0.414 58.650 58.200 0.060 0.000 0.972 126 S CB -0.542 62.742 63.200 0.141 0.000 0.814 126 S HN 0.566 nan 8.310 nan 0.000 0.477 130 L N 4.448 125.653 121.223 -0.029 0.000 2.615 130 L HA 0.425 4.660 4.340 -0.175 0.000 0.271 130 L C -2.448 174.423 176.870 0.003 0.000 1.183 130 L CA -1.192 53.625 54.840 -0.037 0.000 0.933 130 L CB -0.042 41.992 42.059 -0.043 0.000 1.199 130 L HN -0.008 nan 8.230 nan 0.000 0.487 131 P HA 0.107 nan 4.420 nan 0.000 0.271 131 P C -0.936 176.490 177.300 0.210 0.000 1.216 131 P CA -0.483 62.658 63.100 0.068 0.000 0.776 131 P CB 0.643 32.359 31.700 0.027 0.000 0.881 132 L N 4.135 125.475 121.223 0.196 0.000 2.367 132 L HA 0.254 4.489 4.340 -0.175 0.000 0.275 132 L C -0.418 176.649 176.870 0.329 0.000 1.129 132 L CA -0.357 54.619 54.840 0.227 0.000 0.839 132 L CB -0.133 41.991 42.059 0.107 0.000 1.133 132 L HN 0.439 nan 8.230 nan 0.000 0.453 133 W N 7.775 129.164 121.300 0.149 0.000 2.368 133 W HA 0.219 4.774 4.660 -0.175 0.000 0.316 133 W C -1.217 175.269 176.519 -0.054 0.000 1.375 133 W CA -0.705 56.610 57.345 -0.051 0.000 1.261 133 W CB 0.698 29.984 29.460 -0.290 0.000 1.298 133 W HN 0.311 nan 8.180 nan 0.000 0.539 134 I N 7.884 127.979 120.570 -0.792 0.000 2.460 134 I HA 0.223 4.288 4.170 -0.175 0.000 0.277 134 I C 0.895 176.380 176.117 -1.053 0.000 1.057 134 I CA -0.350 60.534 61.300 -0.693 0.000 1.179 134 I CB 0.052 37.841 38.000 -0.351 0.000 1.329 134 I HN 0.458 nan 8.210 nan 0.000 0.478 135 G N 5.864 114.071 108.800 -0.989 0.000 2.535 135 G HA2 0.604 4.459 3.960 -0.175 0.000 0.303 135 G HA3 0.604 4.459 3.960 -0.175 0.000 0.303 135 G C -0.237 174.501 174.900 -0.271 0.000 1.237 135 G CA -0.474 44.270 45.100 -0.593 0.000 0.986 135 G HN 0.601 nan 8.290 nan 0.000 0.494 136 K N -0.948 119.367 120.400 -0.141 0.000 2.313 136 K HA 0.633 4.848 4.320 -0.175 0.000 0.235 136 K C -2.932 173.648 176.600 -0.034 0.000 1.035 136 K CA -1.774 54.462 56.287 -0.086 0.000 0.868 136 K CB 1.621 34.074 32.500 -0.078 0.000 1.232 136 K HN 0.117 nan 8.250 nan 0.000 0.459 137 P HA 0.020 nan 4.420 nan 0.000 0.262 137 P C 0.416 177.715 177.300 -0.003 0.000 1.182 137 P CA 1.326 64.419 63.100 -0.012 0.000 0.761 137 P CB 0.597 32.287 31.700 -0.016 0.000 0.795 138 G N 2.307 111.111 108.800 0.006 0.000 2.308 138 G HA2 -0.184 3.671 3.960 -0.175 0.000 0.221 138 G HA3 -0.184 3.671 3.960 -0.175 0.000 0.221 138 G C -0.053 174.861 174.900 0.025 0.000 1.032 138 G CA -0.337 44.768 45.100 0.009 0.000 0.623 138 G HN 0.520 nan 8.290 nan 0.000 0.506 139 D N 2.013 122.443 120.400 0.051 0.000 2.345 139 D HA 0.493 5.028 4.640 -0.175 0.000 0.247 139 D C 0.808 177.170 176.300 0.105 0.000 1.108 139 D CA 0.348 54.411 54.000 0.105 0.000 0.894 139 D CB 1.114 42.033 40.800 0.199 0.000 1.203 139 D HN 0.788 nan 8.370 nan 0.000 0.430 140 K N 0.893 121.315 120.400 0.036 0.000 2.123 140 K HA 0.590 4.805 4.320 -0.175 0.000 0.248 140 K C -2.716 173.727 176.600 -0.261 0.000 0.969 140 K CA -1.746 54.500 56.287 -0.068 0.000 0.882 140 K CB 1.252 33.687 32.500 -0.109 0.000 1.080 140 K HN 0.068 nan 8.250 nan 0.000 0.441 141 P HA 0.117 nan 4.420 nan 0.000 0.268 141 P C -2.445 174.304 177.300 -0.919 0.000 1.204 141 P CA -0.921 61.579 63.100 -1.000 0.000 0.768 141 P CB 0.198 31.526 31.700 -0.620 0.000 0.842 142 P HA 0.330 nan 4.420 nan 0.000 0.278 142 P C -2.664 174.332 177.300 -0.508 0.000 1.266 142 P CA -2.332 60.269 63.100 -0.833 0.000 0.807 142 P CB -0.869 30.180 31.700 -1.086 0.000 1.094 143 P HA 0.028 nan 4.420 nan 0.000 0.264 143 P C 0.523 177.760 177.300 -0.104 0.000 1.183 143 P CA 0.678 63.658 63.100 -0.200 0.000 0.763 143 P CB -0.097 31.500 31.700 -0.172 0.000 0.807 144 L N -1.253 119.910 121.223 -0.101 0.000 4.759 144 L HA -0.232 4.003 4.340 -0.175 0.000 0.419 144 L C 0.373 177.359 176.870 0.192 0.000 1.093 144 L CA -0.022 54.825 54.840 0.012 0.000 1.037 144 L CB -2.276 39.776 42.059 -0.013 0.000 2.095 144 L HN 0.471 nan 8.230 nan 0.000 0.739 145 C N 1.585 120.908 119.300 0.039 0.000 2.281 145 C HA 0.587 4.942 4.460 -0.175 0.000 0.336 145 C C 1.912 176.868 174.990 -0.056 0.000 1.217 145 C CA 0.520 59.547 59.018 0.015 0.000 1.730 145 C CB -0.562 26.926 27.740 -0.419 0.000 2.338 145 C HN 0.895 nan 8.230 nan 0.000 0.521 146 G N 5.188 114.008 108.800 0.033 0.000 2.629 146 G HA2 -0.229 3.625 3.960 -0.175 0.000 0.313 146 G HA3 -0.229 3.625 3.960 -0.175 0.000 0.313 146 G C 1.099 175.919 174.900 -0.133 0.000 1.217 146 G CA 0.578 45.674 45.100 -0.008 0.000 0.994 146 G HN 1.958 nan 8.290 nan 0.000 0.549 147 A N -0.271 122.318 122.820 -0.385 0.000 2.251 147 A HA 0.518 4.733 4.320 -0.175 0.000 0.209 147 A C 1.165 178.493 177.584 -0.427 0.000 1.187 147 A CA 0.681 52.241 52.037 -0.795 0.000 0.823 147 A CB -0.110 17.986 19.000 -1.505 0.000 0.846 147 A HN 0.658 nan 8.150 nan 0.000 0.486 148 I N 2.324 122.726 120.570 -0.281 0.000 2.517 148 I HA 0.142 4.207 4.170 -0.175 0.000 0.285 148 I C -2.226 173.790 176.117 -0.169 0.000 1.106 148 I CA -2.495 58.672 61.300 -0.222 0.000 1.402 148 I CB -0.225 37.629 38.000 -0.244 0.000 1.399 148 I HN 0.072 nan 8.210 nan 0.000 0.535 149 P HA 0.146 nan 4.420 nan 0.000 0.272 149 P C -0.299 176.919 177.300 -0.137 0.000 1.230 149 P CA -0.460 62.578 63.100 -0.104 0.000 0.788 149 P CB 0.641 32.302 31.700 -0.065 0.000 0.949 150 A N 2.221 124.944 122.820 -0.162 0.000 2.507 150 A HA 0.184 4.399 4.320 -0.175 0.000 0.235 150 A C 0.645 178.156 177.584 -0.121 0.000 1.070 150 A CA 0.166 52.049 52.037 -0.257 0.000 0.768 150 A CB -0.757 18.047 19.000 -0.326 0.000 1.011 150 A HN 0.542 nan 8.150 nan 0.000 0.502 151 S N 0.087 115.729 115.700 -0.098 0.000 2.576 151 S HA 0.375 4.740 4.470 -0.175 0.000 0.272 151 S C 1.011 175.648 174.600 0.061 0.000 1.352 151 S CA 0.112 58.314 58.200 0.002 0.000 1.021 151 S CB 0.511 63.736 63.200 0.043 0.000 0.887 151 S HN 1.200 nan 8.310 nan 0.000 0.542 152 G N -0.457 108.371 108.800 0.048 0.000 2.432 152 G HA2 0.383 4.238 3.960 -0.175 0.000 0.239 152 G HA3 0.383 4.238 3.960 -0.175 0.000 0.239 152 G C 0.717 175.667 174.900 0.083 0.000 1.291 152 G CA 0.208 45.343 45.100 0.059 0.000 0.863 152 G HN 1.230 nan 8.290 nan 0.000 0.560 153 D N -1.039 119.411 120.400 0.084 0.000 3.046 153 D HA -0.262 4.273 4.640 -0.175 0.000 0.210 153 D C 0.490 176.835 176.300 0.076 0.000 1.124 153 D CA 1.421 55.462 54.000 0.068 0.000 0.986 153 D CB -2.131 38.703 40.800 0.056 0.000 1.118 153 D HN 1.092 nan 8.370 nan 0.000 0.416 154 Y N -0.089 120.206 120.300 -0.008 0.000 2.597 154 Y HA 0.413 4.858 4.550 -0.175 0.000 0.336 154 Y C 0.381 176.247 175.900 -0.058 0.000 1.216 154 Y CA 0.376 58.467 58.100 -0.015 0.000 1.463 154 Y CB 1.055 39.517 38.460 0.004 0.000 1.303 154 Y HN 0.374 nan 8.280 nan 0.000 0.576 155 V N 6.784 126.200 119.914 -0.830 0.000 2.444 155 V HA 0.601 4.615 4.120 -0.175 0.000 0.294 155 V C -0.014 175.511 176.094 -0.947 0.000 1.022 155 V CA -0.868 60.956 62.300 -0.794 0.000 0.850 155 V CB 0.946 32.279 31.823 -0.817 0.000 0.992 155 V HN 1.047 nan 8.190 nan 0.000 0.426 156 A N 5.911 128.481 122.820 -0.417 0.000 2.425 156 A HA 0.606 4.821 4.320 -0.175 0.000 0.242 156 A C 0.369 177.942 177.584 -0.018 0.000 1.077 156 A CA -0.127 51.818 52.037 -0.154 0.000 0.781 156 A CB 0.305 19.341 19.000 0.060 0.000 1.020 156 A HN 0.856 nan 8.150 nan 0.000 0.494 157 R N 1.139 121.647 120.500 0.015 0.000 2.536 157 R HA 0.405 4.640 4.340 -0.175 0.000 0.279 157 R C -2.643 173.703 176.300 0.077 0.000 1.001 157 R CA -1.816 54.310 56.100 0.042 0.000 1.027 157 R CB 0.346 30.667 30.300 0.036 0.000 1.096 157 R HN 0.421 nan 8.270 nan 0.000 0.502 158 P HA -0.091 nan 4.420 nan 0.000 0.261 158 P C 0.495 177.830 177.300 0.058 0.000 1.173 158 P CA 1.306 64.454 63.100 0.079 0.000 0.760 158 P CB 0.472 32.214 31.700 0.070 0.000 0.783 159 G N 2.170 111.004 108.800 0.057 0.000 2.234 159 G HA2 -0.192 3.663 3.960 -0.175 0.000 0.235 159 G HA3 -0.192 3.663 3.960 -0.175 0.000 0.235 159 G C -0.033 174.893 174.900 0.043 0.000 0.997 159 G CA -0.321 44.806 45.100 0.045 0.000 0.623 159 G HN 0.499 nan 8.290 nan 0.000 0.514 160 D N 1.916 122.344 120.400 0.046 0.000 2.414 160 D HA 0.436 4.971 4.640 -0.175 0.000 0.242 160 D C 0.724 177.051 176.300 0.045 0.000 1.129 160 D CA 0.249 54.275 54.000 0.043 0.000 0.885 160 D CB 0.730 41.566 40.800 0.060 0.000 1.198 160 D HN 0.141 nan 8.370 nan 0.000 0.437 161 K N 0.992 121.423 120.400 0.053 0.000 2.218 161 K HA 0.456 4.670 4.320 -0.175 0.000 0.276 161 K C -0.010 176.630 176.600 0.065 0.000 1.022 161 K CA -0.634 55.703 56.287 0.083 0.000 0.946 161 K CB 1.325 33.902 32.500 0.129 0.000 1.000 161 K HN 0.335 nan 8.250 nan 0.000 0.468 162 V N -2.354 117.600 119.914 0.067 0.000 3.159 162 V HA 0.805 4.820 4.120 -0.175 0.000 0.308 162 V C -0.757 175.347 176.094 0.017 0.000 1.190 162 V CA -1.378 60.923 62.300 0.003 0.000 1.037 162 V CB 1.884 33.664 31.823 -0.071 0.000 1.060 162 V HN 0.725 nan 8.190 nan 0.000 0.437 163 A N 1.700 124.428 122.820 -0.154 0.000 2.289 163 A HA 0.938 5.153 4.320 -0.175 0.000 0.298 163 A C 0.236 177.928 177.584 0.181 0.000 1.208 163 A CA 0.045 51.960 52.037 -0.204 0.000 0.845 163 A CB 0.483 18.931 19.000 -0.919 0.000 1.125 163 A HN 2.345 nan 8.150 nan 0.000 0.517 164 A N 2.989 125.960 122.820 0.252 0.000 2.343 164 A HA 0.659 4.874 4.320 -0.175 0.000 0.308 164 A C 0.024 177.526 177.584 -0.137 0.000 1.092 164 A CA -0.675 51.419 52.037 0.094 0.000 0.751 164 A CB 0.675 19.675 19.000 -0.001 0.000 1.203 164 A HN 0.871 nan 8.150 nan 0.000 0.452 165 R N 2.271 122.429 120.500 -0.570 0.000 2.205 165 R HA 0.468 4.703 4.340 -0.175 0.000 0.342 165 R C -0.621 175.345 176.300 -0.556 0.000 1.058 165 R CA -0.076 55.413 56.100 -1.018 0.000 0.904 165 R CB 0.201 29.476 30.300 -1.708 0.000 1.089 165 R HN 0.733 nan 8.270 nan 0.000 0.471 166 V N 0.911 120.550 119.914 -0.457 0.000 2.769 166 V HA 0.589 4.603 4.120 -0.175 0.000 0.312 166 V C -0.750 175.178 176.094 -0.277 0.000 1.061 166 V CA -1.164 60.903 62.300 -0.388 0.000 0.931 166 V CB 2.023 33.491 31.823 -0.591 0.000 1.010 166 V HN 0.598 nan 8.190 nan 0.000 0.433 167 K N 2.903 123.188 120.400 -0.192 0.000 2.110 167 K HA 0.831 5.045 4.320 -0.175 0.000 0.263 167 K C 0.149 176.708 176.600 -0.068 0.000 0.975 167 K CA -0.181 56.035 56.287 -0.119 0.000 0.895 167 K CB 1.963 34.413 32.500 -0.084 0.000 1.060 167 K HN 1.047 nan 8.250 nan 0.000 0.448 168 A N 1.359 124.152 122.820 -0.044 0.000 2.249 168 A HA 0.119 4.334 4.320 -0.175 0.000 0.281 168 A C 1.210 178.792 177.584 -0.004 0.000 1.127 168 A CA -0.541 51.491 52.037 -0.010 0.000 0.833 168 A CB 0.563 19.558 19.000 -0.007 0.000 1.140 168 A HN 0.588 nan 8.150 nan 0.000 0.502 169 V N 0.310 120.228 119.914 0.006 0.000 2.490 169 V HA -0.132 3.883 4.120 -0.175 0.000 0.250 169 V C 1.745 177.837 176.094 -0.004 0.000 1.061 169 V CA 2.799 65.100 62.300 0.003 0.000 1.064 169 V CB -0.734 31.093 31.823 0.006 0.000 0.670 169 V HN 1.008 nan 8.190 nan 0.000 0.461 170 D N -1.398 118.999 120.400 -0.005 0.000 2.340 170 D HA 0.192 4.727 4.640 -0.175 0.000 0.220 170 D C 1.433 177.726 176.300 -0.013 0.000 1.039 170 D CA 1.021 55.016 54.000 -0.008 0.000 0.866 170 D CB 0.470 41.266 40.800 -0.006 0.000 0.913 170 D HN 0.597 nan 8.370 nan 0.000 0.523 171 G N 0.133 108.922 108.800 -0.018 0.000 2.254 171 G HA2 -0.226 3.629 3.960 -0.175 0.000 0.225 171 G HA3 -0.226 3.629 3.960 -0.175 0.000 0.225 171 G C -0.134 174.745 174.900 -0.034 0.000 1.003 171 G CA -0.030 45.055 45.100 -0.025 0.000 0.622 171 G HN 0.388 nan 8.290 nan 0.000 0.507 172 D N 2.231 122.613 120.400 -0.030 0.000 2.390 172 D HA 0.375 4.910 4.640 -0.175 0.000 0.249 172 D C 0.499 176.763 176.300 -0.061 0.000 1.144 172 D CA 0.232 54.212 54.000 -0.033 0.000 0.880 172 D CB 0.747 41.538 40.800 -0.015 0.000 1.182 172 D HN 0.353 nan 8.370 nan 0.000 0.451 173 E N 2.323 122.475 120.200 -0.080 0.000 2.313 173 E HA 0.146 4.391 4.350 -0.175 0.000 0.276 173 E C 0.050 176.563 176.600 -0.145 0.000 1.031 173 E CA -0.185 56.126 56.400 -0.148 0.000 0.857 173 E CB 1.260 30.856 29.700 -0.174 0.000 1.040 173 E HN 0.323 nan 8.360 nan 0.000 0.408 174 Q N 1.841 121.517 119.800 -0.206 0.000 2.372 174 Q HA 0.243 4.478 4.340 -0.175 0.000 0.273 174 Q C -0.977 174.870 176.000 -0.254 0.000 1.078 174 Q CA -0.590 55.113 55.803 -0.167 0.000 0.806 174 Q CB 1.620 30.306 28.738 -0.087 0.000 1.332 174 Q HN 0.469 nan 8.270 nan 0.000 0.435 175 W N 4.147 125.366 121.300 -0.135 0.000 2.387 175 W HA 0.382 4.940 4.660 -0.169 0.000 0.310 175 W C 0.646 177.188 176.519 0.040 0.000 1.181 175 W CA -0.366 56.936 57.345 -0.071 0.000 1.333 175 W CB 0.281 29.699 29.460 -0.070 0.000 1.286 175 W HN 0.427 nan 8.180 nan 0.000 0.455 176 I N 1.786 122.504 120.570 0.247 0.000 2.707 176 I HA 0.561 4.625 4.170 -0.175 0.000 0.309 176 I C -0.580 175.752 176.117 0.358 0.000 1.001 176 I CA -1.483 59.951 61.300 0.222 0.000 1.129 176 I CB 1.250 39.292 38.000 0.071 0.000 1.308 176 I HN 0.111 nan 8.210 nan 0.000 0.466 177 L N 4.862 126.279 121.223 0.324 0.000 2.361 177 L HA 0.708 4.943 4.340 -0.175 0.000 0.278 177 L C -0.039 176.951 176.870 0.199 0.000 1.113 177 L CA 0.579 55.623 54.840 0.340 0.000 0.849 177 L CB 0.113 42.276 42.059 0.174 0.000 1.155 177 L HN 0.933 nan 8.230 nan 0.000 0.452 178 A N 4.599 127.531 122.820 0.187 0.000 2.564 178 A HA 0.747 4.962 4.320 -0.175 0.000 0.288 178 A C -1.263 176.386 177.584 0.108 0.000 1.164 178 A CA -0.665 51.451 52.037 0.132 0.000 0.712 178 A CB 1.205 20.274 19.000 0.116 0.000 1.303 178 A HN 0.683 nan 8.150 nan 0.000 0.418 179 E N 0.321 120.574 120.200 0.089 0.000 2.248 179 E HA 0.561 4.806 4.350 -0.175 0.000 0.267 179 E C -1.358 175.278 176.600 0.060 0.000 0.877 179 E CA -0.651 55.791 56.400 0.070 0.000 0.759 179 E CB 1.906 31.649 29.700 0.071 0.000 1.182 179 E HN 0.468 nan 8.360 nan 0.000 0.418 180 V N 4.713 124.655 119.914 0.047 0.000 2.585 180 V HA -0.021 3.994 4.120 -0.175 0.000 0.296 180 V C 0.993 177.145 176.094 0.097 0.000 1.035 180 V CA 0.156 62.500 62.300 0.074 0.000 1.084 180 V CB 1.146 33.019 31.823 0.084 0.000 0.953 180 V HN 0.719 nan 8.190 nan 0.000 0.483 181 V N 3.329 123.313 119.914 0.116 0.000 2.581 181 V HA 0.146 4.160 4.120 -0.175 0.000 0.240 181 V C 0.775 176.936 176.094 0.110 0.000 1.054 181 V CA 1.373 63.731 62.300 0.095 0.000 1.076 181 V CB 0.756 32.624 31.823 0.075 0.000 0.748 181 V HN 0.985 nan 8.190 nan 0.000 0.474 182 S N -1.513 114.278 115.700 0.153 0.000 2.615 182 S HA 0.644 5.009 4.470 -0.175 0.000 0.269 182 S C -1.640 173.086 174.600 0.210 0.000 1.161 182 S CA -0.583 57.703 58.200 0.144 0.000 0.817 182 S CB 2.220 65.465 63.200 0.075 0.000 1.131 182 S HN 0.217 nan 8.310 nan 0.000 0.467 183 Y N 0.861 121.144 120.300 -0.029 0.000 2.421 183 Y HA 0.681 5.125 4.550 -0.176 0.000 0.339 183 Y C -0.647 175.138 175.900 -0.191 0.000 0.996 183 Y CA -0.376 57.590 58.100 -0.223 0.000 1.046 183 Y CB 2.200 40.397 38.460 -0.439 0.000 1.226 183 Y HN 0.947 nan 8.280 nan 0.000 0.445 184 S N 4.214 119.429 115.700 -0.808 0.000 2.422 184 S HA 0.248 4.613 4.470 -0.175 0.000 0.308 184 S C 0.082 174.225 174.600 -0.762 0.000 1.097 184 S CA -0.354 57.527 58.200 -0.532 0.000 1.099 184 S CB 0.206 63.204 63.200 -0.337 0.000 0.976 184 S HN 0.926 nan 8.310 nan 0.000 0.471 185 H N 3.476 122.363 119.070 -0.306 0.000 2.524 185 H HA 0.165 4.617 4.556 -0.173 0.000 0.282 185 H C 2.070 177.320 175.328 -0.130 0.000 1.016 185 H CA 1.289 57.253 56.048 -0.139 0.000 1.270 185 H CB 0.210 29.984 29.762 0.020 0.000 1.394 185 H HN 0.708 nan 8.280 nan 0.000 0.568 186 A N -0.034 122.755 122.820 -0.052 0.000 1.929 186 A HA -0.127 4.088 4.320 -0.175 0.000 0.216 186 A C 2.207 179.740 177.584 -0.086 0.000 1.176 186 A CA 1.859 53.867 52.037 -0.049 0.000 0.628 186 A CB -0.427 18.544 19.000 -0.047 0.000 0.816 186 A HN 0.518 nan 8.150 nan 0.000 0.444 187 T N -5.294 109.162 114.554 -0.163 0.000 3.003 187 T HA 0.147 4.392 4.350 -0.175 0.000 0.261 187 T C 0.414 174.991 174.700 -0.205 0.000 1.003 187 T CA 0.349 62.357 62.100 -0.154 0.000 0.917 187 T CB -0.131 68.651 68.868 -0.144 0.000 1.084 187 T HN 0.376 nan 8.240 nan 0.000 0.522 188 N N 1.820 120.311 118.700 -0.348 0.000 2.735 188 N HA -0.111 4.524 4.740 -0.175 0.000 0.248 188 N C -1.014 174.256 175.510 -0.399 0.000 1.083 188 N CA 0.818 53.633 53.050 -0.391 0.000 0.703 188 N CB -0.623 37.818 38.487 -0.077 0.000 1.005 188 N HN 0.537 nan 8.380 nan 0.000 0.550 189 K N 0.478 120.517 120.400 -0.602 0.000 2.316 189 K HA 0.388 4.603 4.320 -0.175 0.000 0.251 189 K C -0.119 176.253 176.600 -0.379 0.000 0.934 189 K CA -0.504 55.598 56.287 -0.308 0.000 0.802 189 K CB 1.178 33.580 32.500 -0.164 0.000 1.171 189 K HN -0.013 nan 8.250 nan 0.000 0.426 190 Y N 0.926 121.241 120.300 0.025 0.000 2.316 190 Y HA 0.178 4.618 4.550 -0.184 0.000 0.324 190 Y C 0.728 176.651 175.900 0.040 0.000 1.267 190 Y CA -0.072 58.090 58.100 0.103 0.000 1.311 190 Y CB 1.065 39.619 38.460 0.156 0.000 1.267 190 Y HN 0.399 nan 8.280 nan 0.000 0.516 191 E N 1.562 121.905 120.200 0.238 0.000 2.179 191 E HA 0.551 4.795 4.350 -0.175 0.000 0.275 191 E C -1.337 175.365 176.600 0.171 0.000 0.945 191 E CA -0.901 55.594 56.400 0.158 0.000 0.792 191 E CB 2.031 31.783 29.700 0.087 0.000 1.125 191 E HN 0.431 nan 8.360 nan 0.000 0.397 192 V N -0.406 119.595 119.914 0.146 0.000 2.876 192 V HA 0.567 4.582 4.120 -0.175 0.000 0.312 192 V C -1.092 175.078 176.094 0.127 0.000 1.085 192 V CA -0.977 61.398 62.300 0.125 0.000 0.945 192 V CB 2.274 34.157 31.823 0.101 0.000 1.017 192 V HN 0.448 nan 8.190 nan 0.000 0.428 193 D N 2.211 122.671 120.400 0.101 0.000 2.192 193 D HA 0.374 4.909 4.640 -0.175 0.000 0.246 193 D C -0.609 175.763 176.300 0.119 0.000 1.042 193 D CA 0.099 54.149 54.000 0.083 0.000 0.847 193 D CB 1.796 42.625 40.800 0.050 0.000 1.186 193 D HN 0.812 nan 8.370 nan 0.000 0.461 194 D N 1.089 121.572 120.400 0.138 0.000 2.488 194 D HA -0.041 4.494 4.640 -0.175 0.000 0.238 194 D C 1.506 177.860 176.300 0.090 0.000 1.138 194 D CA -0.232 53.848 54.000 0.132 0.000 0.873 194 D CB 0.838 41.721 40.800 0.139 0.000 1.183 194 D HN 0.370 nan 8.370 nan 0.000 0.458 195 I N 0.576 121.199 120.570 0.088 0.000 2.567 195 I HA -0.039 4.026 4.170 -0.175 0.000 0.257 195 I C 0.721 176.870 176.117 0.053 0.000 1.184 195 I CA 0.582 61.925 61.300 0.072 0.000 1.451 195 I CB -0.358 37.689 38.000 0.077 0.000 1.089 195 I HN 0.113 nan 8.210 nan 0.000 0.441 196 D N 1.621 122.051 120.400 0.050 0.000 2.277 196 D HA 0.048 4.583 4.640 -0.175 0.000 0.249 196 D C 1.083 177.405 176.300 0.036 0.000 1.134 196 D CA -0.078 53.945 54.000 0.038 0.000 0.863 196 D CB 0.868 41.690 40.800 0.036 0.000 1.143 196 D HN 0.146 nan 8.370 nan 0.000 0.458 197 E N 2.775 122.991 120.200 0.027 0.000 2.267 197 E HA -0.184 4.061 4.350 -0.175 0.000 0.197 197 E C 1.032 177.642 176.600 0.018 0.000 0.998 197 E CA 0.744 57.157 56.400 0.021 0.000 0.830 197 E CB 0.195 29.905 29.700 0.017 0.000 0.751 197 E HN 0.702 nan 8.360 nan 0.000 0.491 198 E N 0.263 120.476 120.200 0.020 0.000 2.338 198 E HA -0.039 4.206 4.350 -0.175 0.000 0.197 198 E C 0.816 177.430 176.600 0.023 0.000 1.007 198 E CA 0.245 56.657 56.400 0.019 0.000 0.849 198 E CB 0.050 29.761 29.700 0.018 0.000 0.774 198 E HN 0.045 nan 8.360 nan 0.000 0.506 199 G N 1.108 109.928 108.800 0.034 0.000 2.639 199 G HA2 0.047 3.902 3.960 -0.175 0.000 0.312 199 G HA3 0.047 3.902 3.960 -0.175 0.000 0.312 199 G C 0.229 175.134 174.900 0.008 0.000 0.911 199 G CA -0.349 44.779 45.100 0.047 0.000 1.410 199 G HN 0.040 nan 8.290 nan 0.000 0.469 200 K N 0.959 121.353 120.400 -0.011 0.000 2.444 200 K HA 0.039 4.254 4.320 -0.175 0.000 0.193 200 K C 0.743 177.294 176.600 -0.082 0.000 1.024 200 K CA 0.198 56.465 56.287 -0.034 0.000 1.077 200 K CB 0.587 33.075 32.500 -0.020 0.000 0.833 200 K HN 0.589 nan 8.250 nan 0.000 0.517 201 E N 1.900 122.011 120.200 -0.149 0.000 2.134 201 E HA 0.099 4.344 4.350 -0.175 0.000 0.278 201 E C -0.878 175.397 176.600 -0.541 0.000 0.959 201 E CA -0.727 55.505 56.400 -0.281 0.000 0.783 201 E CB 0.856 30.408 29.700 -0.247 0.000 1.095 201 E HN -0.016 nan 8.360 nan 0.000 0.399 202 R N 4.454 124.754 120.500 -0.333 0.000 2.316 202 R HA 0.105 4.340 4.340 -0.175 0.000 0.314 202 R C -0.672 175.454 176.300 -0.290 0.000 1.069 202 R CA -0.298 55.641 56.100 -0.269 0.000 0.959 202 R CB 0.365 30.605 30.300 -0.101 0.000 0.987 202 R HN 0.581 nan 8.270 nan 0.000 0.446 203 H N 2.991 122.071 119.070 0.017 0.000 2.489 203 H HA 0.152 4.711 4.556 0.005 0.000 0.322 203 H C -0.293 175.051 175.328 0.027 0.000 1.091 203 H CA -0.455 55.600 56.048 0.012 0.000 1.291 203 H CB 1.742 31.506 29.762 0.002 0.000 1.436 203 H HN 0.522 nan 8.280 nan 0.000 0.480 204 T N 5.395 120.022 114.554 0.122 0.000 2.749 204 T HA 0.421 4.666 4.350 -0.175 0.000 0.295 204 T C 0.517 175.272 174.700 0.091 0.000 0.936 204 T CA -0.475 61.677 62.100 0.087 0.000 1.060 204 T CB 0.187 69.076 68.868 0.035 0.000 0.904 204 T HN 0.276 nan 8.240 nan 0.000 0.500 205 L N 2.618 123.913 121.223 0.121 0.000 2.422 205 L HA 0.493 4.728 4.340 -0.175 0.000 0.264 205 L C 0.649 177.612 176.870 0.155 0.000 0.984 205 L CA -1.144 53.764 54.840 0.113 0.000 0.819 205 L CB 2.307 44.432 42.059 0.109 0.000 1.330 205 L HN 0.678 nan 8.230 nan 0.000 0.410 206 S N 1.110 116.872 115.700 0.103 0.000 2.589 206 S HA 0.221 4.586 4.470 -0.175 0.000 0.265 206 S C 0.994 175.728 174.600 0.223 0.000 1.342 206 S CA -0.436 57.836 58.200 0.120 0.000 1.005 206 S CB 0.987 64.227 63.200 0.067 0.000 0.909 206 S HN 0.679 nan 8.310 nan 0.000 0.555 207 R N 1.129 121.774 120.500 0.242 0.000 2.105 207 R HA -0.121 4.114 4.340 -0.175 0.000 0.239 207 R C 2.520 178.957 176.300 0.229 0.000 1.135 207 R CA 1.744 58.037 56.100 0.322 0.000 0.967 207 R CB -0.443 30.001 30.300 0.239 0.000 0.861 207 R HN 0.851 nan 8.270 nan 0.000 0.442 208 R N 0.773 121.369 120.500 0.160 0.000 2.285 208 R HA -0.047 4.188 4.340 -0.175 0.000 0.213 208 R C 1.239 177.641 176.300 0.170 0.000 1.068 208 R CA 1.064 57.252 56.100 0.147 0.000 1.004 208 R CB -0.086 30.277 30.300 0.105 0.000 0.873 208 R HN 0.117 nan 8.270 nan 0.000 0.467 209 R N 0.820 121.391 120.500 0.118 0.000 2.359 209 R HA 0.227 4.462 4.340 -0.175 0.000 0.231 209 R C -0.615 175.754 176.300 0.115 0.000 0.913 209 R CA -0.050 56.057 56.100 0.013 0.000 1.075 209 R CB 1.081 31.323 30.300 -0.096 0.000 1.087 209 R HN -0.020 nan 8.270 nan 0.000 0.515 210 V N 1.862 121.886 119.914 0.184 0.000 2.525 210 V HA 0.387 4.402 4.120 -0.175 0.000 0.299 210 V C -0.467 175.679 176.094 0.087 0.000 1.034 210 V CA -0.707 61.643 62.300 0.082 0.000 0.863 210 V CB 2.265 33.959 31.823 -0.215 0.000 0.999 210 V HN 0.080 nan 8.190 nan 0.000 0.423 211 I N 7.313 127.903 120.570 0.033 0.000 2.382 211 I HA 0.404 4.469 4.170 -0.175 0.000 0.286 211 I C -2.329 173.733 176.117 -0.091 0.000 1.002 211 I CA -2.070 59.182 61.300 -0.080 0.000 1.135 211 I CB 2.477 40.309 38.000 -0.279 0.000 1.288 211 I HN 0.399 nan 8.210 nan 0.000 0.448 212 P HA 0.150 nan 4.420 nan 0.000 0.271 212 P C -0.437 176.844 177.300 -0.032 0.000 1.216 212 P CA -0.075 63.026 63.100 0.002 0.000 0.771 212 P CB 0.769 32.522 31.700 0.089 0.000 0.864 213 L N 5.039 126.257 121.223 -0.008 0.000 2.464 213 L HA 0.239 4.474 4.340 -0.175 0.000 0.264 213 L C -1.623 175.249 176.870 0.005 0.000 1.199 213 L CA -1.986 52.863 54.840 0.015 0.000 0.818 213 L CB -0.379 41.724 42.059 0.073 0.000 1.102 213 L HN 0.228 nan 8.230 nan 0.000 0.473 214 P HA 0.007 nan 4.420 nan 0.000 0.267 214 P C -0.654 176.639 177.300 -0.011 0.000 1.200 214 P CA 0.018 63.136 63.100 0.029 0.000 0.772 214 P CB 0.580 32.324 31.700 0.073 0.000 0.855 215 Q N 0.298 120.077 119.800 -0.036 0.000 2.319 215 Q HA 0.137 4.372 4.340 -0.175 0.000 0.209 215 Q C -0.171 175.588 176.000 -0.401 0.000 0.884 215 Q CA 0.455 56.098 55.803 -0.267 0.000 0.938 215 Q CB 0.488 28.961 28.738 -0.442 0.000 1.098 215 Q HN 0.572 nan 8.270 nan 0.000 0.517 216 W N 0.845 122.153 121.300 0.012 0.000 3.033 216 W HA 0.432 4.988 4.660 -0.173 0.000 0.336 216 W C -0.394 176.146 176.519 0.034 0.000 1.173 216 W CA -0.913 56.466 57.345 0.056 0.000 1.185 216 W CB 1.252 30.787 29.460 0.124 0.000 1.425 216 W HN -0.253 nan 8.180 nan 0.000 0.536 217 K N 1.429 122.002 120.400 0.288 0.000 2.185 217 K HA 0.545 4.760 4.320 -0.175 0.000 0.271 217 K C 0.081 176.798 176.600 0.196 0.000 1.013 217 K CA -0.373 56.023 56.287 0.181 0.000 0.943 217 K CB 1.344 33.913 32.500 0.115 0.000 0.998 217 K HN 0.431 nan 8.250 nan 0.000 0.468 218 A N 2.474 125.359 122.820 0.109 0.000 2.331 218 A HA 0.124 4.339 4.320 -0.175 0.000 0.283 218 A C -0.138 177.479 177.584 0.055 0.000 1.142 218 A CA -0.548 51.535 52.037 0.077 0.000 0.812 218 A CB 0.248 19.250 19.000 0.002 0.000 1.074 218 A HN 0.703 nan 8.150 nan 0.000 0.497 219 N N 2.755 121.499 118.700 0.073 0.000 2.406 219 N HA 0.268 4.903 4.740 -0.175 0.000 0.251 219 N C -2.035 173.478 175.510 0.006 0.000 1.069 219 N CA -2.202 50.868 53.050 0.034 0.000 0.947 219 N CB 1.202 39.713 38.487 0.039 0.000 1.111 219 N HN 0.180 nan 8.380 nan 0.000 0.497 220 P HA -0.084 nan 4.420 nan 0.000 0.219 220 P C 0.257 177.544 177.300 -0.021 0.000 1.146 220 P CA 1.251 64.331 63.100 -0.034 0.000 0.808 220 P CB 0.341 32.008 31.700 -0.055 0.000 0.779 221 E N -1.344 118.847 120.200 -0.015 0.000 2.358 221 E HA -0.049 4.196 4.350 -0.175 0.000 0.195 221 E C 1.360 177.955 176.600 -0.009 0.000 1.010 221 E CA 1.502 57.893 56.400 -0.014 0.000 0.856 221 E CB -0.216 29.475 29.700 -0.015 0.000 0.795 221 E HN 0.419 nan 8.360 nan 0.000 0.504 222 T N -3.453 111.102 114.554 0.001 0.000 2.980 222 T HA 0.082 4.327 4.350 -0.175 0.000 0.252 222 T C 0.597 175.311 174.700 0.024 0.000 0.962 222 T CA -0.318 61.788 62.100 0.010 0.000 0.932 222 T CB 0.416 69.290 68.868 0.010 0.000 1.188 222 T HN -0.157 nan 8.240 nan 0.000 0.500 223 D N 2.518 122.934 120.400 0.027 0.000 2.861 223 D HA 0.225 4.760 4.640 -0.175 0.000 0.357 223 D C -2.034 174.254 176.300 -0.020 0.000 1.250 223 D CA -1.105 52.904 54.000 0.015 0.000 0.802 223 D CB 1.637 42.470 40.800 0.055 0.000 1.141 223 D HN 0.263 nan 8.370 nan 0.000 0.489 224 P HA -0.094 nan 4.420 nan 0.000 0.226 224 P C 0.976 178.249 177.300 -0.044 0.000 1.153 224 P CA 0.847 63.929 63.100 -0.031 0.000 0.777 224 P CB 0.613 32.298 31.700 -0.024 0.000 0.794 225 E N 0.408 120.575 120.200 -0.055 0.000 2.338 225 E HA -0.010 4.235 4.350 -0.175 0.000 0.197 225 E C 1.846 178.376 176.600 -0.117 0.000 1.007 225 E CA 0.916 57.271 56.400 -0.075 0.000 0.849 225 E CB -0.876 28.780 29.700 -0.074 0.000 0.774 225 E HN 0.242 nan 8.360 nan 0.000 0.506 226 A N 0.256 123.001 122.820 -0.126 0.000 2.337 226 A HA 0.239 4.454 4.320 -0.175 0.000 0.227 226 A C 0.208 177.686 177.584 -0.175 0.000 1.259 226 A CA -0.094 51.837 52.037 -0.177 0.000 0.870 226 A CB -0.149 18.744 19.000 -0.179 0.000 0.927 226 A HN 0.090 nan 8.150 nan 0.000 0.497 227 L N -0.671 120.482 121.223 -0.117 0.000 2.331 227 L HA 0.525 4.760 4.340 -0.175 0.000 0.275 227 L C -0.503 176.337 176.870 -0.050 0.000 1.022 227 L CA -1.058 53.770 54.840 -0.021 0.000 0.812 227 L CB 1.248 43.334 42.059 0.046 0.000 1.257 227 L HN 0.210 nan 8.230 nan 0.000 0.435 228 F N 0.920 120.993 119.950 0.204 0.000 2.563 228 F HA 0.080 4.501 4.527 -0.176 0.000 0.363 228 F C 0.928 176.784 175.800 0.093 0.000 1.123 228 F CA -0.068 57.973 58.000 0.069 0.000 1.307 228 F CB 0.250 39.194 39.000 -0.094 0.000 1.115 228 F HN 0.385 nan 8.300 nan 0.000 0.592 229 Q N 2.401 122.331 119.800 0.216 0.000 2.306 229 Q HA 0.181 4.416 4.340 -0.175 0.000 0.241 229 Q C -0.145 175.913 176.000 0.096 0.000 0.948 229 Q CA -0.596 55.278 55.803 0.118 0.000 0.886 229 Q CB 0.772 29.550 28.738 0.066 0.000 1.227 229 Q HN 0.532 nan 8.270 nan 0.000 0.457 230 K N 1.545 121.977 120.400 0.053 0.000 2.524 230 K HA -0.126 4.089 4.320 -0.175 0.000 0.279 230 K C 0.139 176.735 176.600 -0.007 0.000 0.993 230 K CA 0.635 56.928 56.287 0.010 0.000 1.030 230 K CB 0.212 32.694 32.500 -0.031 0.000 0.891 230 K HN 0.580 nan 8.250 nan 0.000 0.488 231 E N -0.073 120.110 120.200 -0.029 0.000 3.801 231 E HA -0.289 3.956 4.350 -0.175 0.000 0.319 231 E C -0.528 176.047 176.600 -0.042 0.000 0.784 231 E CA 0.697 57.069 56.400 -0.048 0.000 1.183 231 E CB -0.868 28.803 29.700 -0.049 0.000 1.601 231 E HN 0.632 nan 8.360 nan 0.000 0.441 232 Q N 0.496 120.279 119.800 -0.029 0.000 2.337 232 Q HA 0.264 4.499 4.340 -0.175 0.000 0.270 232 Q C -0.086 175.843 176.000 -0.118 0.000 1.002 232 Q CA -0.179 55.599 55.803 -0.041 0.000 0.888 232 Q CB 0.700 29.449 28.738 0.019 0.000 1.222 232 Q HN 0.132 nan 8.270 nan 0.000 0.400 233 L N 4.300 125.460 121.223 -0.105 0.000 2.367 233 L HA 0.253 4.487 4.340 -0.175 0.000 0.275 233 L C -0.695 176.026 176.870 -0.248 0.000 1.129 233 L CA 0.173 54.934 54.840 -0.131 0.000 0.839 233 L CB 0.724 42.746 42.059 -0.063 0.000 1.133 233 L HN 0.433 nan 8.230 nan 0.000 0.453 234 V N 2.866 122.592 119.914 -0.313 0.000 3.159 234 V HA 0.574 4.589 4.120 -0.175 0.000 0.308 234 V C -0.664 175.257 176.094 -0.289 0.000 1.190 234 V CA -1.151 60.877 62.300 -0.453 0.000 1.037 234 V CB 1.854 33.224 31.823 -0.754 0.000 1.060 234 V HN 0.635 nan 8.190 nan 0.000 0.437 235 L N 2.276 123.324 121.223 -0.292 0.000 2.289 235 L HA 0.884 5.119 4.340 -0.175 0.000 0.285 235 L C 0.275 177.171 176.870 0.043 0.000 1.049 235 L CA -0.251 54.502 54.840 -0.146 0.000 0.804 235 L CB 1.430 43.266 42.059 -0.372 0.000 1.195 235 L HN 1.076 nan 8.230 nan 0.000 0.428 236 A N 3.648 126.620 122.820 0.253 0.000 2.449 236 A HA 0.628 4.843 4.320 -0.175 0.000 0.302 236 A C -1.188 176.650 177.584 0.422 0.000 1.048 236 A CA -0.627 51.598 52.037 0.313 0.000 0.708 236 A CB 1.590 20.601 19.000 0.018 0.000 1.274 236 A HN 0.557 nan 8.150 nan 0.000 0.410 237 L N 1.942 123.214 121.223 0.081 0.000 2.410 237 L HA 0.297 4.532 4.340 -0.175 0.000 0.273 237 L C -0.441 176.493 176.870 0.107 0.000 1.144 237 L CA 0.230 54.892 54.840 -0.297 0.000 0.863 237 L CB 0.005 41.648 42.059 -0.694 0.000 1.140 237 L HN 0.657 nan 8.230 nan 0.000 0.463 238 Y N 7.374 127.644 120.300 -0.049 0.000 2.319 238 Y HA 0.358 4.803 4.550 -0.176 0.000 0.328 238 Y C -1.980 173.807 175.900 -0.189 0.000 1.133 238 Y CA -2.143 55.785 58.100 -0.286 0.000 1.265 238 Y CB 0.602 38.778 38.460 -0.475 0.000 1.218 238 Y HN 0.585 nan 8.280 nan 0.000 0.508 239 P HA -0.058 nan 4.420 nan 0.000 0.266 239 P C -0.687 176.505 177.300 -0.180 0.000 1.195 239 P CA 0.730 63.620 63.100 -0.348 0.000 0.768 239 P CB 0.434 31.888 31.700 -0.410 0.000 0.838 240 Q N -1.739 118.005 119.800 -0.094 0.000 2.460 240 Q HA -0.167 4.068 4.340 -0.175 0.000 0.248 240 Q C 0.222 176.221 176.000 -0.002 0.000 0.847 240 Q CA 1.799 57.581 55.803 -0.036 0.000 1.214 240 Q CB -2.236 26.490 28.738 -0.020 0.000 1.523 240 Q HN 0.772 nan 8.270 nan 0.000 0.602 241 T N -4.989 109.560 114.554 -0.008 0.000 2.864 241 T HA 0.639 4.884 4.350 -0.175 0.000 0.289 241 T C 0.656 175.314 174.700 -0.070 0.000 1.082 241 T CA 0.128 62.235 62.100 0.012 0.000 1.009 241 T CB 2.074 71.010 68.868 0.112 0.000 1.234 241 T HN 0.105 nan 8.240 nan 0.000 0.526 242 T N -1.611 112.906 114.554 -0.061 0.000 3.266 242 T HA 0.447 4.692 4.350 -0.175 0.000 0.278 242 T C 0.123 174.737 174.700 -0.144 0.000 1.010 242 T CA -0.535 61.485 62.100 -0.134 0.000 0.909 242 T CB -1.188 67.642 68.868 -0.063 0.000 1.122 242 T HN 0.684 nan 8.240 nan 0.000 0.536 243 C N 0.729 119.956 119.300 -0.121 0.000 2.614 243 C HA 0.785 5.140 4.460 -0.175 0.000 0.320 243 C C -0.596 174.234 174.990 -0.266 0.000 1.200 243 C CA -1.143 57.804 59.018 -0.118 0.000 1.700 243 C CB 0.935 28.635 27.740 -0.066 0.000 2.275 243 C HN 0.582 nan 8.230 nan 0.000 0.492 244 F N 1.057 120.870 119.950 -0.227 0.000 2.422 244 F HA 0.659 5.078 4.527 -0.180 0.000 0.333 244 F C -0.158 175.386 175.800 -0.427 0.000 1.095 244 F CA -0.248 57.673 58.000 -0.132 0.000 1.038 244 F CB 0.853 39.798 39.000 -0.091 0.000 1.156 244 F HN 0.492 nan 8.300 nan 0.000 0.483 245 Y N -0.095 120.440 120.300 0.392 0.000 2.588 245 Y HA 0.493 4.940 4.550 -0.173 0.000 0.343 245 Y C -0.274 175.809 175.900 0.305 0.000 1.065 245 Y CA -1.605 56.690 58.100 0.325 0.000 1.038 245 Y CB 1.474 40.090 38.460 0.260 0.000 1.297 245 Y HN 0.355 nan 8.280 nan 0.000 0.467 246 R N 1.383 122.097 120.500 0.356 0.000 2.570 246 R HA 0.581 4.816 4.340 -0.175 0.000 0.277 246 R C -0.664 175.733 176.300 0.161 0.000 1.039 246 R CA 0.214 56.419 56.100 0.176 0.000 1.065 246 R CB 0.217 30.599 30.300 0.136 0.000 0.964 246 R HN 0.712 nan 8.270 nan 0.000 0.428 247 A N 3.273 126.076 122.820 -0.030 0.000 2.606 247 A HA 0.528 4.743 4.320 -0.175 0.000 0.293 247 A C -1.309 176.188 177.584 -0.145 0.000 1.082 247 A CA -0.814 51.117 52.037 -0.177 0.000 0.685 247 A CB 1.311 19.907 19.000 -0.674 0.000 1.284 247 A HN 0.530 nan 8.150 nan 0.000 0.408 248 L N 2.092 123.250 121.223 -0.110 0.000 2.309 248 L HA 0.433 4.668 4.340 -0.175 0.000 0.282 248 L C -0.278 176.502 176.870 -0.150 0.000 1.036 248 L CA -0.963 53.800 54.840 -0.128 0.000 0.806 248 L CB 1.293 43.272 42.059 -0.132 0.000 1.220 248 L HN 0.514 nan 8.230 nan 0.000 0.429 249 I N 2.134 122.620 120.570 -0.139 0.000 2.668 249 I HA -0.094 3.971 4.170 -0.175 0.000 0.285 249 I C 0.946 177.076 176.117 0.022 0.000 1.168 249 I CA 0.550 61.809 61.300 -0.069 0.000 1.424 249 I CB 0.545 38.530 38.000 -0.024 0.000 1.377 249 I HN 0.716 nan 8.210 nan 0.000 0.560 250 H N 5.563 124.609 119.070 -0.040 0.000 2.406 250 H HA 0.489 4.940 4.556 -0.175 0.000 0.304 250 H C 0.085 175.421 175.328 0.013 0.000 1.042 250 H CA 0.924 56.953 56.048 -0.032 0.000 1.360 250 H CB 0.791 30.528 29.762 -0.042 0.000 1.448 250 H HN 0.686 nan 8.280 nan 0.000 0.553 251 A N 0.910 123.764 122.820 0.056 0.000 2.517 251 A HA 0.474 4.689 4.320 -0.175 0.000 0.297 251 A C -2.838 174.821 177.584 0.125 0.000 1.050 251 A CA -1.525 50.518 52.037 0.011 0.000 0.694 251 A CB 1.427 20.407 19.000 -0.034 0.000 1.277 251 A HN 0.163 nan 8.150 nan 0.000 0.400 252 P HA 0.371 nan 4.420 nan 0.000 0.274 252 P C -2.718 174.487 177.300 -0.158 0.000 1.246 252 P CA -1.293 61.796 63.100 -0.018 0.000 0.795 252 P CB -0.092 31.617 31.700 0.015 0.000 1.006 253 P HA 0.069 nan 4.420 nan 0.000 0.268 253 P C 0.471 177.693 177.300 -0.130 0.000 1.205 253 P CA 0.239 63.206 63.100 -0.222 0.000 0.771 253 P CB 0.658 32.184 31.700 -0.290 0.000 0.858 254 Q N 2.025 121.777 119.800 -0.080 0.000 2.204 254 Q HA 0.046 4.281 4.340 -0.175 0.000 0.198 254 Q C 0.476 176.447 176.000 -0.048 0.000 0.946 254 Q CA 1.429 57.200 55.803 -0.054 0.000 0.859 254 Q CB 0.330 29.047 28.738 -0.036 0.000 0.946 254 Q HN 0.437 nan 8.270 nan 0.000 0.474 255 R N -1.261 119.211 120.500 -0.047 0.000 2.888 255 R HA 0.360 4.595 4.340 -0.175 0.000 0.266 255 R C -2.135 174.142 176.300 -0.037 0.000 1.020 255 R CA -2.044 54.036 56.100 -0.034 0.000 0.963 255 R CB 0.644 30.930 30.300 -0.023 0.000 1.197 255 R HN -0.200 nan 8.270 nan 0.000 0.481 256 P HA -0.236 nan 4.420 nan 0.000 0.218 256 P C 0.776 178.068 177.300 -0.013 0.000 1.146 256 P CA 1.247 64.339 63.100 -0.013 0.000 0.813 256 P CB 0.252 31.954 31.700 0.002 0.000 0.778 257 Q N -1.237 118.556 119.800 -0.011 0.000 2.435 257 Q HA -0.012 4.223 4.340 -0.175 0.000 0.207 257 Q C -0.076 175.918 176.000 -0.009 0.000 0.956 257 Q CA 0.893 56.693 55.803 -0.005 0.000 0.917 257 Q CB -0.600 28.137 28.738 -0.001 0.000 0.997 257 Q HN 0.245 nan 8.270 nan 0.000 0.497 258 D N 2.223 122.607 120.400 -0.027 0.000 2.304 258 D HA 0.193 4.728 4.640 -0.175 0.000 0.247 258 D C -0.494 175.781 176.300 -0.042 0.000 1.089 258 D CA -0.218 53.764 54.000 -0.031 0.000 0.910 258 D CB 0.971 41.743 40.800 -0.047 0.000 1.199 258 D HN 0.009 nan 8.370 nan 0.000 0.426 259 D N 0.233 120.630 120.400 -0.004 0.000 2.358 259 D HA 0.092 4.627 4.640 -0.175 0.000 0.244 259 D C 0.026 176.327 176.300 0.002 0.000 1.163 259 D CA 0.029 54.051 54.000 0.037 0.000 0.945 259 D CB 0.338 41.192 40.800 0.089 0.000 1.152 259 D HN 0.208 nan 8.370 nan 0.000 0.451 260 Y N 0.026 120.365 120.300 0.065 0.000 2.457 260 Y HA 0.119 4.564 4.550 -0.175 0.000 0.341 260 Y C 1.239 177.170 175.900 0.051 0.000 1.240 260 Y CA 0.300 58.435 58.100 0.059 0.000 1.437 260 Y CB 0.690 39.188 38.460 0.063 0.000 1.328 260 Y HN 0.053 nan 8.280 nan 0.000 0.588 261 S N 2.265 118.108 115.700 0.240 0.000 2.462 261 S HA 0.695 5.060 4.470 -0.175 0.000 0.294 261 S C -1.039 173.648 174.600 0.146 0.000 1.144 261 S CA -0.664 57.642 58.200 0.176 0.000 1.088 261 S CB 0.022 63.349 63.200 0.211 0.000 1.009 261 S HN 0.594 nan 8.310 nan 0.000 0.484 262 V N 3.638 123.565 119.914 0.021 0.000 3.040 262 V HA 0.684 4.699 4.120 -0.175 0.000 0.312 262 V C -1.205 174.794 176.094 -0.158 0.000 1.115 262 V CA -1.099 61.127 62.300 -0.123 0.000 0.998 262 V CB 1.721 33.324 31.823 -0.368 0.000 1.042 262 V HN 0.786 nan 8.190 nan 0.000 0.433 263 L N 3.233 124.360 121.223 -0.160 0.000 2.276 263 L HA 0.536 4.771 4.340 -0.175 0.000 0.286 263 L C -0.695 176.187 176.870 0.021 0.000 1.024 263 L CA -0.172 54.631 54.840 -0.062 0.000 0.826 263 L CB 0.962 42.967 42.059 -0.090 0.000 1.211 263 L HN 0.586 nan 8.230 nan 0.000 0.422 264 F N 1.470 121.503 119.950 0.139 0.000 2.471 264 F HA 0.110 4.532 4.527 -0.176 0.000 0.353 264 F C 1.224 177.092 175.800 0.114 0.000 1.113 264 F CA -0.196 57.898 58.000 0.158 0.000 1.262 264 F CB 0.532 39.650 39.000 0.196 0.000 1.146 264 F HN 0.444 nan 8.300 nan 0.000 0.578 265 E N 2.110 122.434 120.200 0.208 0.000 2.415 265 E HA 0.021 4.266 4.350 -0.175 0.000 0.263 265 E C -0.843 175.736 176.600 -0.036 0.000 0.995 265 E CA 0.429 56.761 56.400 -0.113 0.000 0.915 265 E CB 0.407 30.061 29.700 -0.077 0.000 0.951 265 E HN 0.343 nan 8.360 nan 0.000 0.449 266 D N 1.935 122.269 120.400 -0.110 0.000 2.452 266 D HA 0.007 4.542 4.640 -0.175 0.000 0.226 266 D C 0.404 176.721 176.300 0.030 0.000 1.366 266 D CA -0.306 53.696 54.000 0.002 0.000 0.986 266 D CB 1.066 41.948 40.800 0.137 0.000 1.420 266 D HN 0.400 nan 8.370 nan 0.000 0.583 267 T N -0.570 113.973 114.554 -0.018 0.000 3.113 267 T HA -0.092 4.153 4.350 -0.175 0.000 0.263 267 T C 1.627 176.323 174.700 -0.008 0.000 1.143 267 T CA 1.072 63.160 62.100 -0.020 0.000 1.090 267 T CB -0.124 68.721 68.868 -0.038 0.000 0.922 267 T HN 0.230 nan 8.240 nan 0.000 0.521 268 S N -0.517 115.181 115.700 -0.004 0.000 2.555 268 S HA 0.097 4.462 4.470 -0.175 0.000 0.230 268 S C 0.050 174.515 174.600 -0.224 0.000 0.978 268 S CA -0.459 57.677 58.200 -0.106 0.000 0.934 268 S CB -0.770 62.337 63.200 -0.154 0.000 0.766 268 S HN 0.622 nan 8.310 nan 0.000 0.533 269 Y N 0.394 120.679 120.300 -0.026 0.000 2.387 269 Y HA 0.673 5.117 4.550 -0.176 0.000 0.336 269 Y C 1.436 177.334 175.900 -0.003 0.000 1.067 269 Y CA -0.485 57.614 58.100 -0.002 0.000 1.114 269 Y CB 1.300 39.773 38.460 0.022 0.000 1.208 269 Y HN 0.077 nan 8.280 nan 0.000 0.458 270 A N 1.208 124.106 122.820 0.129 0.000 1.972 270 A HA -0.207 4.008 4.320 -0.175 0.000 0.219 270 A C 1.531 179.175 177.584 0.101 0.000 1.169 270 A CA 2.037 54.123 52.037 0.081 0.000 0.635 270 A CB -0.502 18.534 19.000 0.061 0.000 0.810 270 A HN 0.860 nan 8.150 nan 0.000 0.446 271 D N -2.446 118.046 120.400 0.153 0.000 2.339 271 D HA 0.280 4.815 4.640 -0.175 0.000 0.217 271 D C 1.129 177.526 176.300 0.161 0.000 1.050 271 D CA 0.804 54.899 54.000 0.159 0.000 0.856 271 D CB -0.591 40.314 40.800 0.176 0.000 0.922 271 D HN 0.767 nan 8.370 nan 0.000 0.518 272 G N -0.558 108.288 108.800 0.077 0.000 2.159 272 G HA2 -0.281 3.574 3.960 -0.175 0.000 0.256 272 G HA3 -0.281 3.574 3.960 -0.175 0.000 0.256 272 G C -0.398 174.229 174.900 -0.454 0.000 0.977 272 G CA 0.361 45.372 45.100 -0.148 0.000 0.652 272 G HN 0.407 nan 8.290 nan 0.000 0.531 273 Y N 0.708 121.025 120.300 0.029 0.000 2.477 273 Y HA 0.617 5.062 4.550 -0.175 0.000 0.347 273 Y C 0.800 176.481 175.900 -0.364 0.000 0.981 273 Y CA -0.452 57.600 58.100 -0.079 0.000 1.033 273 Y CB 1.868 40.281 38.460 -0.077 0.000 1.245 273 Y HN 0.418 nan 8.280 nan 0.000 0.455 274 S N 2.627 118.220 115.700 -0.178 0.000 2.589 274 S HA 0.421 4.786 4.470 -0.175 0.000 0.265 274 S C -2.603 171.773 174.600 -0.373 0.000 1.342 274 S CA -1.063 56.858 58.200 -0.466 0.000 1.005 274 S CB 0.542 63.766 63.200 0.040 0.000 0.909 274 S HN 0.339 nan 8.310 nan 0.000 0.555 275 P HA 0.301 nan 4.420 nan 0.000 0.271 275 P C -2.636 174.576 177.300 -0.147 0.000 1.244 275 P CA -1.396 61.584 63.100 -0.199 0.000 0.793 275 P CB -0.982 30.657 31.700 -0.100 0.000 0.984 276 P HA 0.121 nan 4.420 nan 0.000 0.263 276 P C -0.720 176.555 177.300 -0.042 0.000 1.195 276 P CA 0.891 63.882 63.100 -0.182 0.000 0.762 276 P CB 0.172 31.727 31.700 -0.241 0.000 0.799 277 L N 3.498 124.733 121.223 0.021 0.000 2.381 277 L HA 0.437 4.672 4.340 -0.175 0.000 0.268 277 L C 0.224 177.145 176.870 0.084 0.000 0.997 277 L CA -0.966 53.909 54.840 0.059 0.000 0.818 277 L CB 1.910 44.035 42.059 0.110 0.000 1.310 277 L HN 0.212 nan 8.230 nan 0.000 0.416 278 N N 1.478 120.220 118.700 0.070 0.000 2.499 278 N HA 0.515 5.150 4.740 -0.175 0.000 0.281 278 N C -0.989 174.597 175.510 0.126 0.000 1.098 278 N CA -0.185 52.922 53.050 0.095 0.000 0.979 278 N CB 2.084 40.614 38.487 0.070 0.000 1.121 278 N HN 0.177 nan 8.380 nan 0.000 0.466 279 V N 0.805 120.825 119.914 0.177 0.000 2.668 279 V HA 0.541 4.556 4.120 -0.175 0.000 0.304 279 V C 0.134 176.393 176.094 0.275 0.000 1.071 279 V CA -1.250 61.184 62.300 0.224 0.000 0.894 279 V CB 1.579 33.535 31.823 0.221 0.000 1.008 279 V HN 0.778 nan 8.190 nan 0.000 0.425 280 A N 2.964 125.945 122.820 0.269 0.000 2.406 280 A HA 0.293 4.507 4.320 -0.175 0.000 0.243 280 A C 1.113 178.842 177.584 0.242 0.000 1.082 280 A CA 0.082 52.241 52.037 0.204 0.000 0.786 280 A CB 0.209 19.284 19.000 0.126 0.000 1.029 280 A HN 0.940 nan 8.150 nan 0.000 0.495 281 Q N -0.280 119.637 119.800 0.195 0.000 2.181 281 Q HA -0.216 4.019 4.340 -0.175 0.000 0.205 281 Q C 1.965 178.048 176.000 0.137 0.000 0.980 281 Q CA 1.776 57.741 55.803 0.270 0.000 0.862 281 Q CB -0.163 28.677 28.738 0.171 0.000 0.905 281 Q HN 0.725 nan 8.270 nan 0.000 0.429 282 R N 0.152 120.602 120.500 -0.083 0.000 2.159 282 R HA -0.170 4.065 4.340 -0.175 0.000 0.237 282 R C 0.375 176.565 176.300 -0.183 0.000 1.131 282 R CA 1.446 57.372 56.100 -0.290 0.000 0.982 282 R CB -0.080 29.798 30.300 -0.703 0.000 0.868 282 R HN 0.265 nan 8.270 nan 0.000 0.453 283 Y N -1.441 118.998 120.300 0.231 0.000 2.696 283 Y HA 0.382 4.826 4.550 -0.176 0.000 0.260 283 Y C -0.653 175.438 175.900 0.318 0.000 1.165 283 Y CA -1.051 57.234 58.100 0.309 0.000 1.189 283 Y CB 0.800 39.348 38.460 0.146 0.000 1.180 283 Y HN -0.263 nan 8.280 nan 0.000 0.538 284 V N 1.856 121.958 119.914 0.314 0.000 2.444 284 V HA 0.676 4.691 4.120 -0.175 0.000 0.294 284 V C -0.213 175.931 176.094 0.083 0.000 1.022 284 V CA -1.039 61.316 62.300 0.092 0.000 0.850 284 V CB 1.609 33.344 31.823 -0.147 0.000 0.992 284 V HN 0.001 nan 8.190 nan 0.000 0.426 285 V N 1.914 121.767 119.914 -0.101 0.000 3.160 285 V HA 1.020 5.035 4.120 -0.175 0.000 0.310 285 V C 0.256 176.187 176.094 -0.271 0.000 1.181 285 V CA -1.021 61.233 62.300 -0.075 0.000 1.047 285 V CB 1.789 33.507 31.823 -0.176 0.000 1.068 285 V HN 1.065 nan 8.190 nan 0.000 0.441 286 A N 0.162 122.934 122.820 -0.080 0.000 2.483 286 A HA 0.474 4.689 4.320 -0.175 0.000 0.238 286 A C 0.250 177.685 177.584 -0.248 0.000 1.070 286 A CA 0.499 52.461 52.037 -0.125 0.000 0.770 286 A CB 0.092 19.108 19.000 0.027 0.000 1.008 286 A HN 1.901 nan 8.150 nan 0.000 0.497 287 C N 4.593 123.761 119.300 -0.220 0.000 2.301 287 C HA 0.614 4.969 4.460 -0.175 0.000 0.313 287 C C -0.052 174.877 174.990 -0.101 0.000 1.121 287 C CA -0.813 58.084 59.018 -0.201 0.000 1.507 287 C CB -1.124 26.509 27.740 -0.179 0.000 1.975 287 C HN 0.816 nan 8.230 nan 0.000 0.425 288 K N 0.000 120.355 120.400 -0.074 0.000 2.780 288 K HA 0.000 4.215 4.320 -0.175 0.000 0.191 288 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 288 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543