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 2wtv_1_B DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPR GEVYKELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE GWSVHAPSSR RXXLXGTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSSK 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 175.970 176.300 -0.549 0.000 0.893 126 R CA 0.000 55.779 56.100 -0.535 0.000 0.921 126 R CB 0.000 29.783 30.300 -0.862 0.000 0.687 127 Q N 0.796 120.326 119.800 -0.450 0.000 2.835 127 Q HA 0.249 4.589 4.340 0.001 0.000 0.235 127 Q C -1.029 174.769 176.000 -0.335 0.000 1.313 127 Q CA -0.485 55.140 55.803 -0.296 0.000 1.053 127 Q CB -0.555 28.064 28.738 -0.200 0.000 1.443 127 Q HN 0.403 nan 8.270 nan 0.000 0.576 128 W N 0.508 121.674 121.300 -0.223 0.000 2.209 128 W HA 0.399 5.060 4.660 0.001 0.000 0.344 128 W C 0.719 176.747 176.519 -0.818 0.000 1.285 128 W CA 0.816 57.911 57.345 -0.417 0.000 1.267 128 W CB 0.826 30.135 29.460 -0.251 0.000 1.167 128 W HN 0.773 nan 8.180 nan 0.000 0.574 129 A N 2.340 124.822 122.820 -0.563 0.000 2.587 129 A HA 0.408 4.729 4.320 0.001 0.000 0.293 129 A C 0.014 177.329 177.584 -0.449 0.000 1.087 129 A CA -0.771 50.858 52.037 -0.680 0.000 0.692 129 A CB 1.318 20.127 19.000 -0.319 0.000 1.291 129 A HN 0.770 nan 8.150 nan 0.000 0.407 130 L N -0.071 121.011 121.223 -0.234 0.000 2.191 130 L HA -0.127 4.214 4.340 0.001 0.000 0.212 130 L C 1.747 178.685 176.870 0.114 0.000 1.103 130 L CA 1.843 56.730 54.840 0.078 0.000 0.769 130 L CB -0.210 41.839 42.059 -0.017 0.000 0.908 130 L HN 0.986 nan 8.230 nan 0.000 0.438 131 E N -0.748 119.439 120.200 -0.021 0.000 2.482 131 E HA -0.145 4.206 4.350 0.001 0.000 0.196 131 E C 1.289 177.834 176.600 -0.091 0.000 1.047 131 E CA 0.398 56.778 56.400 -0.033 0.000 0.869 131 E CB -0.152 29.514 29.700 -0.058 0.000 0.836 131 E HN 0.354 nan 8.360 nan 0.000 0.520 132 D N -0.229 120.049 120.400 -0.203 0.000 2.348 132 D HA -0.036 4.605 4.640 0.001 0.000 0.216 132 D C -0.383 175.574 176.300 -0.572 0.000 0.970 132 D CA 0.692 54.418 54.000 -0.457 0.000 0.889 132 D CB 0.100 40.494 40.800 -0.677 0.000 0.912 132 D HN 0.145 nan 8.370 nan 0.000 0.524 133 F N 0.637 120.602 119.950 0.025 0.000 2.520 133 F HA 0.320 4.848 4.527 0.001 0.000 0.322 133 F C 0.509 176.312 175.800 0.006 0.000 1.103 133 F CA -1.066 56.950 58.000 0.026 0.000 0.926 133 F CB 1.487 40.508 39.000 0.035 0.000 1.154 133 F HN -0.395 nan 8.300 nan 0.000 0.453 134 E N 3.786 124.096 120.200 0.183 0.000 2.115 134 E HA 0.438 4.788 4.350 0.001 0.000 0.282 134 E C -0.825 175.832 176.600 0.094 0.000 0.987 134 E CA -0.304 56.156 56.400 0.100 0.000 0.797 134 E CB 1.500 31.234 29.700 0.057 0.000 1.086 134 E HN 0.446 nan 8.360 nan 0.000 0.397 135 I N 2.811 123.413 120.570 0.053 0.000 2.321 135 I HA 0.308 4.478 4.170 0.001 0.000 0.291 135 I C 0.822 176.942 176.117 0.005 0.000 0.998 135 I CA -0.358 60.950 61.300 0.012 0.000 1.227 135 I CB 1.468 39.430 38.000 -0.064 0.000 1.368 135 I HN 0.580 nan 8.210 nan 0.000 0.466 136 G N 5.918 114.737 108.800 0.031 0.000 3.134 136 G HA2 0.383 4.343 3.960 0.001 0.000 0.158 136 G HA3 0.383 4.343 3.960 0.001 0.000 0.158 136 G C -0.161 174.808 174.900 0.115 0.000 1.334 136 G CA -0.726 44.400 45.100 0.044 0.000 1.001 136 G HN 0.675 nan 8.290 nan 0.000 0.600 137 R N 0.312 120.864 120.500 0.088 0.000 2.694 137 R HA 0.323 4.663 4.340 0.001 0.000 0.268 137 R C -2.659 173.720 176.300 0.133 0.000 1.061 137 R CA -0.905 55.260 56.100 0.109 0.000 1.133 137 R CB 0.077 30.406 30.300 0.048 0.000 1.020 137 R HN 0.090 nan 8.270 nan 0.000 0.475 138 P HA 0.029 nan 4.420 nan 0.000 0.271 138 P C -0.033 177.194 177.300 -0.121 0.000 1.216 138 P CA -0.047 62.949 63.100 -0.173 0.000 0.771 138 P CB 0.605 32.201 31.700 -0.174 0.000 0.864 139 L N 1.364 122.491 121.223 -0.160 0.000 2.477 139 L HA 0.358 4.699 4.340 0.001 0.000 0.220 139 L C 1.176 178.000 176.870 -0.078 0.000 1.106 139 L CA 0.573 55.375 54.840 -0.064 0.000 0.851 139 L CB -0.235 41.819 42.059 -0.007 0.000 0.994 139 L HN 0.614 nan 8.230 nan 0.000 0.462 140 G N -0.303 108.406 108.800 -0.151 0.000 2.328 140 G HA2 0.142 4.102 3.960 0.001 0.000 0.299 140 G HA3 0.142 4.102 3.960 0.001 0.000 0.299 140 G C -1.638 173.176 174.900 -0.143 0.000 1.435 140 G CA -0.879 44.153 45.100 -0.112 0.000 0.865 140 G HN -0.174 nan 8.290 nan 0.000 0.601 141 K N 0.182 120.538 120.400 -0.073 0.000 2.211 141 K HA 0.592 4.912 4.320 0.001 0.000 0.275 141 K C 0.564 177.156 176.600 -0.013 0.000 1.024 141 K CA -0.241 56.022 56.287 -0.040 0.000 0.887 141 K CB 2.071 34.578 32.500 0.011 0.000 1.084 141 K HN 0.688 nan 8.250 nan 0.000 0.463 142 G N 1.301 110.044 108.800 -0.094 0.000 2.613 142 G HA2 0.137 4.097 3.960 0.001 0.000 0.303 142 G HA3 0.137 4.097 3.960 0.001 0.000 0.303 142 G C 0.305 174.965 174.900 -0.400 0.000 1.312 142 G CA -0.521 44.426 45.100 -0.255 0.000 1.036 142 G HN 0.517 nan 8.290 nan 0.000 0.513 143 K N -1.058 118.852 120.400 -0.816 0.000 2.155 143 K HA 0.032 4.352 4.320 0.001 0.000 0.203 143 K C 0.739 176.856 176.600 -0.804 0.000 1.052 143 K CA 1.321 56.981 56.287 -1.045 0.000 0.948 143 K CB -0.053 31.482 32.500 -1.609 0.000 0.728 143 K HN 0.410 nan 8.250 nan 0.000 0.448 144 F N -0.610 119.331 119.950 -0.013 0.000 2.735 144 F HA 0.372 4.900 4.527 0.001 0.000 0.308 144 F C 0.707 176.591 175.800 0.141 0.000 1.112 144 F CA -0.558 57.482 58.000 0.066 0.000 1.235 144 F CB 1.307 40.341 39.000 0.056 0.000 1.027 144 F HN -0.000 nan 8.300 nan 0.000 0.528 145 G N -0.088 108.819 108.800 0.180 0.000 2.367 145 G HA2 0.215 4.176 3.960 0.001 0.000 0.272 145 G HA3 0.215 4.176 3.960 0.001 0.000 0.272 145 G C -1.771 173.162 174.900 0.055 0.000 1.271 145 G CA -0.930 44.294 45.100 0.207 0.000 0.893 145 G HN -0.041 nan 8.290 nan 0.000 0.485 146 N N -1.534 117.178 118.700 0.020 0.000 2.571 146 N HA 0.661 5.402 4.740 0.001 0.000 0.273 146 N C -1.442 173.936 175.510 -0.221 0.000 1.340 146 N CA -0.420 52.539 53.050 -0.152 0.000 0.789 146 N CB 2.541 40.858 38.487 -0.284 0.000 1.514 146 N HN 0.455 nan 8.380 nan 0.000 0.499 147 V N 1.565 121.258 119.914 -0.368 0.000 2.540 147 V HA 0.471 4.591 4.120 0.001 0.000 0.302 147 V C -1.317 174.537 176.094 -0.400 0.000 1.035 147 V CA -0.578 61.579 62.300 -0.239 0.000 0.873 147 V CB 0.815 32.563 31.823 -0.125 0.000 0.992 147 V HN 0.532 nan 8.190 nan 0.000 0.428 148 Y N 2.941 123.211 120.300 -0.050 0.000 2.429 148 Y HA 0.525 5.075 4.550 0.001 0.000 0.342 148 Y C 0.141 175.984 175.900 -0.095 0.000 1.004 148 Y CA -0.919 57.149 58.100 -0.055 0.000 1.075 148 Y CB 1.711 40.146 38.460 -0.042 0.000 1.214 148 Y HN 0.437 nan 8.280 nan 0.000 0.455 149 L N 3.142 124.375 121.223 0.016 0.000 2.455 149 L HA 0.557 4.898 4.340 0.001 0.000 0.272 149 L C -0.162 176.666 176.870 -0.070 0.000 1.174 149 L CA 0.184 54.936 54.840 -0.148 0.000 0.869 149 L CB 0.181 42.106 42.059 -0.222 0.000 1.130 149 L HN 0.921 nan 8.230 nan 0.000 0.474 150 A N 6.297 129.055 122.820 -0.103 0.000 2.593 150 A HA 0.765 5.085 4.320 0.001 0.000 0.290 150 A C -1.206 176.387 177.584 0.015 0.000 1.126 150 A CA -0.771 51.260 52.037 -0.010 0.000 0.695 150 A CB 1.835 20.841 19.000 0.009 0.000 1.290 150 A HN 0.741 nan 8.150 nan 0.000 0.414 151 R N 0.810 121.382 120.500 0.119 0.000 2.538 151 R HA 0.361 4.701 4.340 0.001 0.000 0.292 151 R C -1.040 175.390 176.300 0.217 0.000 1.008 151 R CA -0.485 55.687 56.100 0.119 0.000 0.896 151 R CB 1.494 31.823 30.300 0.048 0.000 1.187 151 R HN 0.797 nan 8.270 nan 0.000 0.440 152 E N 3.171 123.507 120.200 0.227 0.000 2.384 152 E HA -0.015 4.335 4.350 0.001 0.000 0.266 152 E C -0.063 176.550 176.600 0.020 0.000 1.012 152 E CA 0.409 56.852 56.400 0.072 0.000 0.901 152 E CB 1.175 30.965 29.700 0.150 0.000 0.967 152 E HN 0.565 nan 8.360 nan 0.000 0.435 153 K N 2.727 123.087 120.400 -0.067 0.000 2.097 153 K HA -0.153 4.167 4.320 0.001 0.000 0.205 153 K C 2.013 178.598 176.600 -0.025 0.000 1.050 153 K CA 1.270 57.533 56.287 -0.039 0.000 0.938 153 K CB 0.163 32.623 32.500 -0.068 0.000 0.718 153 K HN 0.492 nan 8.250 nan 0.000 0.442 154 Q N -0.010 119.767 119.800 -0.039 0.000 1.994 154 Q HA -0.109 4.232 4.340 0.001 0.000 0.198 154 Q C 2.271 178.272 176.000 0.001 0.000 0.976 154 Q CA 1.897 57.682 55.803 -0.030 0.000 0.828 154 Q CB -0.042 28.663 28.738 -0.056 0.000 0.894 154 Q HN 0.319 nan 8.270 nan 0.000 0.432 155 S N 0.186 115.902 115.700 0.026 0.000 2.423 155 S HA -0.073 4.398 4.470 0.001 0.000 0.231 155 S C 0.598 175.258 174.600 0.100 0.000 1.014 155 S CA 0.763 59.000 58.200 0.060 0.000 0.965 155 S CB 0.096 63.343 63.200 0.078 0.000 0.785 155 S HN 0.180 nan 8.310 nan 0.000 0.495 156 K N -0.688 119.770 120.400 0.097 0.000 3.446 156 K HA -0.165 4.155 4.320 0.001 0.000 0.312 156 K C -0.308 176.374 176.600 0.136 0.000 1.329 156 K CA 0.668 57.010 56.287 0.091 0.000 0.935 156 K CB -2.815 29.723 32.500 0.062 0.000 1.281 156 K HN 0.561 nan 8.250 nan 0.000 0.457 157 F N 2.631 122.590 119.950 0.016 0.000 2.578 157 F HA 0.176 4.703 4.527 0.001 0.000 0.381 157 F C 0.868 176.690 175.800 0.037 0.000 1.069 157 F CA -0.729 57.281 58.000 0.016 0.000 1.231 157 F CB 0.381 39.368 39.000 -0.021 0.000 1.086 157 F HN -0.036 nan 8.300 nan 0.000 0.564 158 I N 7.811 128.068 120.570 -0.521 0.000 2.395 158 I HA 0.250 4.421 4.170 0.001 0.000 0.289 158 I C -0.194 175.643 176.117 -0.467 0.000 1.023 158 I CA -0.369 60.705 61.300 -0.377 0.000 1.350 158 I CB 0.627 38.471 38.000 -0.259 0.000 1.409 158 I HN 0.575 nan 8.210 nan 0.000 0.507 159 L N 3.885 124.988 121.223 -0.200 0.000 2.502 159 L HA 0.951 5.291 4.340 0.001 0.000 0.253 159 L C -0.572 176.277 176.870 -0.034 0.000 1.070 159 L CA -0.972 53.855 54.840 -0.022 0.000 0.871 159 L CB 1.576 43.711 42.059 0.127 0.000 1.487 159 L HN 0.460 nan 8.230 nan 0.000 0.408 160 A N 1.139 124.007 122.820 0.078 0.000 2.271 160 A HA 0.746 5.066 4.320 0.001 0.000 0.317 160 A C -0.994 176.588 177.584 -0.003 0.000 1.245 160 A CA -0.289 51.773 52.037 0.042 0.000 0.857 160 A CB 0.684 19.765 19.000 0.134 0.000 1.175 160 A HN 0.733 nan 8.150 nan 0.000 0.512 161 L N 2.862 124.060 121.223 -0.041 0.000 2.264 161 L HA 0.376 4.717 4.340 0.001 0.000 0.287 161 L C 0.279 177.146 176.870 -0.004 0.000 1.039 161 L CA -0.038 54.750 54.840 -0.087 0.000 0.829 161 L CB 0.682 42.641 42.059 -0.167 0.000 1.211 161 L HN 0.651 nan 8.230 nan 0.000 0.427 162 K N 4.431 124.800 120.400 -0.052 0.000 2.248 162 K HA 0.471 4.792 4.320 0.001 0.000 0.281 162 K C -1.393 175.124 176.600 -0.137 0.000 1.054 162 K CA -0.526 55.717 56.287 -0.074 0.000 0.903 162 K CB 0.838 33.278 32.500 -0.100 0.000 1.077 162 K HN 0.469 nan 8.250 nan 0.000 0.474 163 V N 7.019 126.863 119.914 -0.117 0.000 2.334 163 V HA 0.334 4.455 4.120 0.001 0.000 0.281 163 V C -0.240 175.637 176.094 -0.361 0.000 1.016 163 V CA -0.789 61.323 62.300 -0.314 0.000 0.832 163 V CB 0.880 32.580 31.823 -0.205 0.000 0.999 163 V HN 0.686 nan 8.190 nan 0.000 0.439 164 L N 4.441 125.383 121.223 -0.467 0.000 2.334 164 L HA 0.632 4.973 4.340 0.001 0.000 0.273 164 L C -0.838 175.779 176.870 -0.420 0.000 1.013 164 L CA -0.521 54.149 54.840 -0.284 0.000 0.816 164 L CB 1.971 43.929 42.059 -0.167 0.000 1.278 164 L HN 0.409 nan 8.230 nan 0.000 0.431 165 F N 1.608 121.530 119.950 -0.047 0.000 2.391 165 F HA 0.292 4.819 4.527 0.001 0.000 0.359 165 F C 1.399 177.170 175.800 -0.048 0.000 1.122 165 F CA -0.411 57.563 58.000 -0.043 0.000 1.120 165 F CB 1.119 40.123 39.000 0.006 0.000 1.142 165 F HN 0.449 nan 8.300 nan 0.000 0.483 166 K N 2.324 122.757 120.400 0.055 0.000 2.059 166 K HA -0.273 4.048 4.320 0.001 0.000 0.212 166 K C 2.170 178.790 176.600 0.034 0.000 1.050 166 K CA 1.732 58.022 56.287 0.006 0.000 0.927 166 K CB -0.210 32.288 32.500 -0.003 0.000 0.714 166 K HN 0.766 nan 8.250 nan 0.000 0.447 167 A N 1.351 124.225 122.820 0.091 0.000 1.908 167 A HA -0.254 4.066 4.320 0.001 0.000 0.218 167 A C 2.049 179.666 177.584 0.055 0.000 1.181 167 A CA 1.546 53.621 52.037 0.063 0.000 0.627 167 A CB -0.478 18.563 19.000 0.067 0.000 0.818 167 A HN 0.353 nan 8.150 nan 0.000 0.445 168 Q N -0.548 119.316 119.800 0.107 0.000 2.119 168 Q HA -0.035 4.305 4.340 0.001 0.000 0.201 168 Q C 2.083 178.088 176.000 0.007 0.000 0.972 168 Q CA 1.179 57.065 55.803 0.138 0.000 0.847 168 Q CB -0.294 28.614 28.738 0.284 0.000 0.903 168 Q HN 0.680 nan 8.270 nan 0.000 0.433 169 L N 0.852 122.004 121.223 -0.117 0.000 2.017 169 L HA -0.235 4.105 4.340 0.001 0.000 0.208 169 L C 2.613 179.334 176.870 -0.248 0.000 1.073 169 L CA 1.758 56.375 54.840 -0.371 0.000 0.745 169 L CB -0.570 41.330 42.059 -0.264 0.000 0.894 169 L HN 0.376 nan 8.230 nan 0.000 0.432 170 E N 0.484 120.615 120.200 -0.115 0.000 2.112 170 E HA -0.261 4.090 4.350 0.001 0.000 0.190 170 E C 2.136 178.699 176.600 -0.061 0.000 0.979 170 E CA 0.870 57.226 56.400 -0.074 0.000 0.814 170 E CB -0.209 29.474 29.700 -0.028 0.000 0.762 170 E HN 0.347 nan 8.360 nan 0.000 0.460 171 K N 0.828 121.208 120.400 -0.033 0.000 2.152 171 K HA -0.107 4.214 4.320 0.001 0.000 0.206 171 K C 2.011 178.606 176.600 -0.007 0.000 1.048 171 K CA 1.316 57.598 56.287 -0.008 0.000 0.933 171 K CB -0.168 32.345 32.500 0.022 0.000 0.721 171 K HN 0.223 nan 8.250 nan 0.000 0.447 172 A N -0.210 122.598 122.820 -0.022 0.000 2.123 172 A HA 0.190 4.510 4.320 0.001 0.000 0.214 172 A C 1.384 178.927 177.584 -0.070 0.000 1.152 172 A CA 0.892 52.935 52.037 0.011 0.000 0.728 172 A CB -0.237 18.837 19.000 0.123 0.000 0.814 172 A HN 0.544 nan 8.150 nan 0.000 0.464 173 G N -1.386 107.338 108.800 -0.126 0.000 2.132 173 G HA2 -0.204 3.757 3.960 0.001 0.000 0.234 173 G HA3 -0.204 3.757 3.960 0.001 0.000 0.234 173 G C 0.788 175.558 174.900 -0.217 0.000 0.989 173 G CA 0.784 45.794 45.100 -0.149 0.000 0.676 173 G HN 1.590 nan 8.290 nan 0.000 0.522 174 V N -2.889 116.849 119.914 -0.294 0.000 3.578 174 V HA 0.484 4.605 4.120 0.001 0.000 0.290 174 V C 1.644 177.559 176.094 -0.299 0.000 1.376 174 V CA 1.427 63.477 62.300 -0.417 0.000 1.083 174 V CB 0.588 32.028 31.823 -0.638 0.000 0.911 174 V HN 0.354 nan 8.190 nan 0.000 0.433 175 E N 0.912 121.013 120.200 -0.165 0.000 2.058 175 E HA -0.263 4.087 4.350 0.001 0.000 0.194 175 E C 2.056 178.637 176.600 -0.032 0.000 0.997 175 E CA 2.178 58.528 56.400 -0.083 0.000 0.801 175 E CB -0.091 29.599 29.700 -0.016 0.000 0.746 175 E HN 0.836 nan 8.360 nan 0.000 0.450 176 H N 0.041 119.016 119.070 -0.158 0.000 2.357 176 H HA -0.085 4.471 4.556 0.001 0.000 0.301 176 H C 2.034 177.282 175.328 -0.134 0.000 1.082 176 H CA 1.530 57.504 56.048 -0.124 0.000 1.342 176 H CB -0.361 29.337 29.762 -0.106 0.000 1.389 176 H HN 0.241 nan 8.280 nan 0.000 0.511 177 Q N 0.241 120.000 119.800 -0.068 0.000 2.112 177 Q HA -0.183 4.157 4.340 0.001 0.000 0.206 177 Q C 2.116 178.065 176.000 -0.085 0.000 0.987 177 Q CA 1.576 57.277 55.803 -0.170 0.000 0.858 177 Q CB -0.221 28.265 28.738 -0.420 0.000 0.905 177 Q HN 0.386 nan 8.270 nan 0.000 0.420 178 L N 0.765 121.948 121.223 -0.067 0.000 2.046 178 L HA -0.150 4.191 4.340 0.001 0.000 0.208 178 L C 2.424 179.283 176.870 -0.018 0.000 1.077 178 L CA 1.887 56.775 54.840 0.080 0.000 0.747 178 L CB -0.510 41.569 42.059 0.034 0.000 0.896 178 L HN 0.121 nan 8.230 nan 0.000 0.432 179 R N -0.498 119.955 120.500 -0.078 0.000 2.083 179 R HA -0.146 4.194 4.340 0.001 0.000 0.237 179 R C 2.437 178.709 176.300 -0.047 0.000 1.137 179 R CA 1.927 57.965 56.100 -0.104 0.000 0.951 179 R CB -0.212 30.007 30.300 -0.135 0.000 0.851 179 R HN 0.370 nan 8.270 nan 0.000 0.434 180 R N -0.073 120.423 120.500 -0.006 0.000 2.081 180 R HA -0.117 4.224 4.340 0.001 0.000 0.235 180 R C 2.192 178.535 176.300 0.072 0.000 1.131 180 R CA 1.712 57.829 56.100 0.029 0.000 0.960 180 R CB -0.312 30.004 30.300 0.027 0.000 0.856 180 R HN 0.411 nan 8.270 nan 0.000 0.436 181 E N 0.462 120.744 120.200 0.136 0.000 2.152 181 E HA -0.105 4.245 4.350 0.001 0.000 0.192 181 E C 2.090 178.854 176.600 0.273 0.000 0.983 181 E CA 0.896 57.449 56.400 0.255 0.000 0.818 181 E CB 0.050 30.044 29.700 0.490 0.000 0.758 181 E HN 0.087 nan 8.360 nan 0.000 0.467 182 V N 1.522 121.537 119.914 0.169 0.000 2.407 182 V HA -0.247 3.873 4.120 0.001 0.000 0.248 182 V C 2.353 178.399 176.094 -0.081 0.000 1.055 182 V CA 1.952 64.244 62.300 -0.015 0.000 1.049 182 V CB -0.319 31.240 31.823 -0.440 0.000 0.662 182 V HN 0.202 nan 8.190 nan 0.000 0.455 183 E N 0.645 120.818 120.200 -0.044 0.000 2.031 183 E HA -0.193 4.158 4.350 0.001 0.000 0.193 183 E C 1.957 178.558 176.600 0.002 0.000 0.994 183 E CA 1.812 58.209 56.400 -0.006 0.000 0.800 183 E CB -0.400 29.334 29.700 0.056 0.000 0.752 183 E HN 0.573 nan 8.360 nan 0.000 0.447 184 I N 0.271 120.885 120.570 0.073 0.000 2.142 184 I HA -0.282 3.888 4.170 0.001 0.000 0.240 184 I C 2.550 178.709 176.117 0.071 0.000 1.078 184 I CA 1.446 62.810 61.300 0.108 0.000 1.343 184 I CB -0.389 37.670 38.000 0.099 0.000 1.046 184 I HN 0.213 nan 8.210 nan 0.000 0.405 185 Q N 1.110 120.937 119.800 0.044 0.000 2.181 185 Q HA -0.203 4.137 4.340 0.001 0.000 0.205 185 Q C 2.179 178.193 176.000 0.024 0.000 0.980 185 Q CA 2.192 58.001 55.803 0.009 0.000 0.862 185 Q CB -0.363 28.353 28.738 -0.036 0.000 0.905 185 Q HN 0.596 nan 8.270 nan 0.000 0.429 186 S N -1.401 114.284 115.700 -0.024 0.000 2.607 186 S HA -0.049 4.421 4.470 0.001 0.000 0.224 186 S C 0.784 175.310 174.600 -0.123 0.000 0.969 186 S CA 0.360 58.536 58.200 -0.039 0.000 0.927 186 S CB -0.199 63.010 63.200 0.015 0.000 0.772 186 S HN 0.433 nan 8.310 nan 0.000 0.533 187 H N 0.474 119.632 119.070 0.146 0.000 2.672 187 H HA 0.449 5.005 4.556 0.001 0.000 0.277 187 H C -0.297 175.137 175.328 0.177 0.000 1.074 187 H CA -0.355 55.779 56.048 0.144 0.000 1.173 187 H CB 0.225 30.057 29.762 0.115 0.000 1.558 187 H HN 0.377 nan 8.280 nan 0.000 0.539 188 L N 1.960 123.339 121.223 0.259 0.000 2.262 188 L HA 0.393 4.733 4.340 0.001 0.000 0.288 188 L C 0.228 177.237 176.870 0.232 0.000 1.035 188 L CA -0.209 54.833 54.840 0.336 0.000 0.820 188 L CB 1.135 43.358 42.059 0.273 0.000 1.204 188 L HN -0.150 nan 8.230 nan 0.000 0.424 189 R N 3.204 123.842 120.500 0.230 0.000 2.388 189 R HA 0.486 4.826 4.340 0.001 0.000 0.314 189 R C -1.126 175.054 176.300 -0.200 0.000 0.959 189 R CA -0.697 55.425 56.100 0.037 0.000 0.851 189 R CB 1.628 31.973 30.300 0.074 0.000 1.168 189 R HN 0.530 nan 8.270 nan 0.000 0.472 190 H N 3.568 122.458 119.070 -0.300 0.000 3.085 190 H HA 0.176 4.732 4.556 0.001 0.000 0.356 190 H C -2.390 172.828 175.328 -0.184 0.000 1.178 190 H CA -1.641 54.174 56.048 -0.388 0.000 1.214 190 H CB 2.708 32.086 29.762 -0.640 0.000 1.881 190 H HN 0.204 nan 8.280 nan 0.000 0.538 191 P HA -0.023 nan 4.420 nan 0.000 0.221 191 P C 0.088 177.410 177.300 0.037 0.000 1.145 191 P CA 1.268 64.281 63.100 -0.146 0.000 0.795 191 P CB 0.308 31.870 31.700 -0.230 0.000 0.775 192 N N -1.280 117.590 118.700 0.284 0.000 2.238 192 N HA 0.203 4.944 4.740 0.001 0.000 0.222 192 N C -0.178 175.389 175.510 0.095 0.000 1.133 192 N CA -0.087 53.072 53.050 0.182 0.000 0.854 192 N CB 0.241 38.843 38.487 0.193 0.000 1.041 192 N HN 0.118 nan 8.380 nan 0.000 0.510 193 I N 1.312 121.937 120.570 0.093 0.000 2.389 193 I HA 0.195 4.366 4.170 0.001 0.000 0.288 193 I C -0.548 175.555 176.117 -0.024 0.000 0.999 193 I CA -1.107 60.198 61.300 0.009 0.000 1.129 193 I CB 1.602 39.611 38.000 0.014 0.000 1.288 193 I HN -0.052 nan 8.210 nan 0.000 0.444 194 L N 6.664 127.855 121.223 -0.054 0.000 2.601 194 L HA 0.001 4.341 4.340 0.001 0.000 0.277 194 L C 0.550 177.353 176.870 -0.112 0.000 1.219 194 L CA 0.544 55.340 54.840 -0.073 0.000 0.915 194 L CB 0.039 42.053 42.059 -0.075 0.000 1.160 194 L HN 0.537 nan 8.230 nan 0.000 0.494 195 R N 4.237 124.633 120.500 -0.173 0.000 2.340 195 R HA 0.394 4.734 4.340 0.001 0.000 0.300 195 R C -0.981 175.114 176.300 -0.341 0.000 1.069 195 R CA -0.373 55.548 56.100 -0.298 0.000 0.984 195 R CB 0.579 30.574 30.300 -0.508 0.000 1.003 195 R HN 0.603 nan 8.270 nan 0.000 0.459 196 L N 6.515 127.635 121.223 -0.170 0.000 2.302 196 L HA 0.239 4.579 4.340 0.001 0.000 0.285 196 L C -0.435 176.451 176.870 0.028 0.000 1.090 196 L CA 0.174 55.002 54.840 -0.020 0.000 0.866 196 L CB 0.155 42.282 42.059 0.115 0.000 1.244 196 L HN 0.840 nan 8.230 nan 0.000 0.435 197 Y N 3.787 124.188 120.300 0.168 0.000 2.333 197 Y HA 0.202 4.752 4.550 0.001 0.000 0.290 197 Y C 1.588 177.626 175.900 0.230 0.000 1.144 197 Y CA 0.713 58.924 58.100 0.184 0.000 1.228 197 Y CB 0.117 38.673 38.460 0.160 0.000 0.985 197 Y HN 0.702 nan 8.280 nan 0.000 0.542 198 G N -1.677 107.320 108.800 0.328 0.000 2.315 198 G HA2 0.394 4.355 3.960 0.001 0.000 0.294 198 G HA3 0.394 4.355 3.960 0.001 0.000 0.294 198 G C -2.185 172.903 174.900 0.314 0.000 1.300 198 G CA -0.545 44.745 45.100 0.317 0.000 0.843 198 G HN 0.073 nan 8.290 nan 0.000 0.527 199 Y N -1.767 118.686 120.300 0.255 0.000 2.624 199 Y HA 0.840 5.391 4.550 0.001 0.000 0.334 199 Y C -0.838 175.325 175.900 0.440 0.000 1.155 199 Y CA -2.043 56.180 58.100 0.205 0.000 1.046 199 Y CB 1.005 39.527 38.460 0.104 0.000 1.316 199 Y HN 1.431 nan 8.280 nan 0.000 0.457 200 F N -0.955 119.195 119.950 0.334 0.000 2.831 200 F HA 0.910 5.438 4.527 0.001 0.000 0.318 200 F C -1.248 174.811 175.800 0.433 0.000 1.174 200 F CA -1.159 57.012 58.000 0.284 0.000 0.918 200 F CB 1.761 40.861 39.000 0.166 0.000 1.364 200 F HN 0.926 nan 8.300 nan 0.000 0.475 201 H N -1.725 117.591 119.070 0.411 0.000 2.981 201 H HA 0.753 5.310 4.556 0.001 0.000 0.327 201 H C -2.077 173.467 175.328 0.360 0.000 1.342 201 H CA -0.609 55.630 56.048 0.318 0.000 1.123 201 H CB 1.830 31.688 29.762 0.159 0.000 1.851 201 H HN 0.797 nan 8.280 nan 0.000 0.531 202 D N -0.138 120.508 120.400 0.410 0.000 2.904 202 D HA 0.459 5.100 4.640 0.001 0.000 0.290 202 D C 1.162 177.641 176.300 0.298 0.000 1.180 202 D CA -0.426 53.742 54.000 0.281 0.000 1.065 202 D CB 0.201 41.164 40.800 0.271 0.000 1.386 202 D HN 0.705 nan 8.370 nan 0.000 0.599 203 A N -1.066 121.873 122.820 0.200 0.000 1.972 203 A HA 0.007 4.327 4.320 0.001 0.000 0.219 203 A C 1.740 179.403 177.584 0.131 0.000 1.169 203 A CA 2.820 54.952 52.037 0.158 0.000 0.635 203 A CB -1.096 17.975 19.000 0.119 0.000 0.810 203 A HN 0.721 nan 8.150 nan 0.000 0.446 204 T N -4.676 109.953 114.554 0.125 0.000 2.975 204 T HA 0.398 4.748 4.350 0.001 0.000 0.261 204 T C 0.564 175.272 174.700 0.013 0.000 0.984 204 T CA -0.363 61.800 62.100 0.105 0.000 0.911 204 T CB 0.247 69.209 68.868 0.157 0.000 1.127 204 T HN 0.374 nan 8.240 nan 0.000 0.514 205 R N 0.371 120.822 120.500 -0.081 0.000 2.744 205 R HA 0.782 5.123 4.340 0.001 0.000 0.279 205 R C -1.700 174.370 176.300 -0.383 0.000 0.977 205 R CA -0.810 55.043 56.100 -0.412 0.000 0.906 205 R CB 2.721 32.546 30.300 -0.792 0.000 1.197 205 R HN 0.003 nan 8.270 nan 0.000 0.463 206 V N 2.672 122.283 119.914 -0.506 0.000 2.483 206 V HA 0.398 4.519 4.120 0.001 0.000 0.295 206 V C -1.156 174.547 176.094 -0.651 0.000 1.035 206 V CA -0.657 61.423 62.300 -0.367 0.000 0.896 206 V CB 1.207 32.889 31.823 -0.235 0.000 0.986 206 V HN 0.591 nan 8.190 nan 0.000 0.447 207 Y N 4.824 124.852 120.300 -0.455 0.000 2.328 207 Y HA 0.595 5.145 4.550 0.001 0.000 0.333 207 Y C -0.404 175.224 175.900 -0.455 0.000 0.958 207 Y CA -0.980 56.745 58.100 -0.625 0.000 1.167 207 Y CB 1.441 39.127 38.460 -1.290 0.000 1.151 207 Y HN 0.316 nan 8.280 nan 0.000 0.470 208 L N 5.221 126.335 121.223 -0.182 0.000 2.272 208 L HA 0.435 4.775 4.340 0.001 0.000 0.289 208 L C -0.257 176.579 176.870 -0.057 0.000 1.032 208 L CA -1.109 53.684 54.840 -0.078 0.000 0.810 208 L CB 1.011 42.993 42.059 -0.128 0.000 1.205 208 L HN 0.582 nan 8.230 nan 0.000 0.422 209 I N 5.401 125.968 120.570 -0.005 0.000 2.287 209 I HA 0.287 4.457 4.170 0.001 0.000 0.290 209 I C -0.207 175.999 176.117 0.147 0.000 1.069 209 I CA -0.138 61.148 61.300 -0.023 0.000 1.237 209 I CB 0.332 38.238 38.000 -0.155 0.000 1.418 209 I HN 0.348 nan 8.210 nan 0.000 0.481 210 L N 5.308 126.617 121.223 0.144 0.000 2.330 210 L HA 0.405 4.745 4.340 0.001 0.000 0.271 210 L C 0.528 177.558 176.870 0.266 0.000 1.013 210 L CA -0.736 54.196 54.840 0.153 0.000 0.816 210 L CB 1.816 43.935 42.059 0.099 0.000 1.287 210 L HN 0.545 nan 8.230 nan 0.000 0.435 211 E N 1.330 121.625 120.200 0.158 0.000 2.414 211 E HA -0.072 4.278 4.350 0.001 0.000 0.263 211 E C -1.396 175.346 176.600 0.236 0.000 1.000 211 E CA -0.077 56.500 56.400 0.296 0.000 0.914 211 E CB 0.568 30.316 29.700 0.081 0.000 0.948 211 E HN 0.434 nan 8.360 nan 0.000 0.444 212 Y N 3.179 123.533 120.300 0.089 0.000 2.336 212 Y HA 0.407 4.957 4.550 0.001 0.000 0.335 212 Y C -0.607 175.296 175.900 0.005 0.000 1.046 212 Y CA -0.770 57.336 58.100 0.010 0.000 1.198 212 Y CB 0.912 39.343 38.460 -0.048 0.000 1.182 212 Y HN 0.558 nan 8.280 nan 0.000 0.502 213 A N 8.816 131.360 122.820 -0.460 0.000 2.412 213 A HA 0.394 4.714 4.320 0.001 0.000 0.334 213 A C -2.229 174.899 177.584 -0.760 0.000 1.419 213 A CA -1.738 50.026 52.037 -0.455 0.000 0.930 213 A CB 0.316 19.187 19.000 -0.215 0.000 1.149 213 A HN 0.752 nan 8.150 nan 0.000 0.515 214 P HA -0.110 nan 4.420 nan 0.000 0.220 214 P C 1.065 178.195 177.300 -0.283 0.000 1.148 214 P CA 1.085 63.773 63.100 -0.687 0.000 0.803 214 P CB 0.196 31.720 31.700 -0.293 0.000 0.782 215 R N -1.162 119.214 120.500 -0.206 0.000 2.317 215 R HA 0.328 4.668 4.340 0.001 0.000 0.208 215 R C 1.187 177.443 176.300 -0.074 0.000 0.914 215 R CA 0.468 56.508 56.100 -0.100 0.000 1.060 215 R CB -0.200 30.057 30.300 -0.072 0.000 1.015 215 R HN 0.159 nan 8.270 nan 0.000 0.498 216 G N 1.997 110.734 108.800 -0.106 0.000 2.593 216 G HA2 -0.340 3.620 3.960 0.001 0.000 0.237 216 G HA3 -0.340 3.620 3.960 0.001 0.000 0.237 216 G C -0.707 174.177 174.900 -0.025 0.000 1.312 216 G CA -0.335 44.736 45.100 -0.049 0.000 0.896 216 G HN 0.365 nan 8.290 nan 0.000 0.574 217 E N -0.643 119.568 120.200 0.018 0.000 2.289 217 E HA 0.456 4.807 4.350 0.001 0.000 0.278 217 E C 1.617 178.268 176.600 0.085 0.000 1.032 217 E CA -0.119 56.309 56.400 0.048 0.000 0.854 217 E CB 1.189 30.936 29.700 0.079 0.000 1.046 217 E HN 0.453 nan 8.360 nan 0.000 0.409 218 V N 5.288 125.249 119.914 0.080 0.000 2.407 218 V HA -0.290 3.830 4.120 0.001 0.000 0.248 218 V C 1.739 177.983 176.094 0.250 0.000 1.055 218 V CA 1.937 64.316 62.300 0.131 0.000 1.049 218 V CB -0.850 31.012 31.823 0.066 0.000 0.662 218 V HN 0.804 nan 8.190 nan 0.000 0.455 219 Y N 1.162 121.532 120.300 0.116 0.000 2.128 219 Y HA -0.299 4.252 4.550 0.001 0.000 0.284 219 Y C 2.562 178.513 175.900 0.085 0.000 1.154 219 Y CA 2.147 60.310 58.100 0.104 0.000 1.149 219 Y CB -0.166 38.324 38.460 0.049 0.000 0.976 219 Y HN 0.142 nan 8.280 nan 0.000 0.505 220 K N -0.322 120.195 120.400 0.196 0.000 2.057 220 K HA -0.237 4.084 4.320 0.001 0.000 0.207 220 K C 2.073 178.689 176.600 0.025 0.000 1.049 220 K CA 1.642 57.986 56.287 0.095 0.000 0.931 220 K CB -0.193 32.379 32.500 0.121 0.000 0.714 220 K HN 0.235 nan 8.250 nan 0.000 0.440 221 E N 1.061 121.316 120.200 0.091 0.000 2.077 221 E HA -0.192 4.158 4.350 0.001 0.000 0.193 221 E C 1.776 178.444 176.600 0.114 0.000 0.989 221 E CA 0.890 57.376 56.400 0.144 0.000 0.800 221 E CB -0.186 29.650 29.700 0.226 0.000 0.746 221 E HN 0.120 nan 8.360 nan 0.000 0.452 222 L N 0.506 121.757 121.223 0.047 0.000 2.012 222 L HA -0.209 4.131 4.340 0.001 0.000 0.210 222 L C 2.046 178.727 176.870 -0.315 0.000 1.073 222 L CA 1.836 56.469 54.840 -0.345 0.000 0.748 222 L CB -0.675 41.211 42.059 -0.288 0.000 0.891 222 L HN 0.140 nan 8.230 nan 0.000 0.431 223 Q N -0.043 119.575 119.800 -0.303 0.000 2.096 223 Q HA -0.267 4.074 4.340 0.001 0.000 0.204 223 Q C 2.274 178.190 176.000 -0.141 0.000 0.982 223 Q CA 1.966 57.618 55.803 -0.251 0.000 0.850 223 Q CB -0.474 28.106 28.738 -0.264 0.000 0.901 223 Q HN 0.613 nan 8.270 nan 0.000 0.422 224 K N 0.473 120.817 120.400 -0.093 0.000 2.001 224 K HA -0.046 4.275 4.320 0.001 0.000 0.208 224 K C 1.958 178.528 176.600 -0.051 0.000 1.048 224 K CA 0.840 57.099 56.287 -0.046 0.000 0.932 224 K CB -0.038 32.459 32.500 -0.005 0.000 0.715 224 K HN 0.126 nan 8.250 nan 0.000 0.437 225 L N 0.498 121.690 121.223 -0.053 0.000 2.465 225 L HA -0.047 4.293 4.340 0.001 0.000 0.224 225 L C 1.693 178.487 176.870 -0.126 0.000 1.145 225 L CA 1.080 55.888 54.840 -0.053 0.000 0.834 225 L CB -0.313 41.764 42.059 0.030 0.000 0.944 225 L HN 0.575 nan 8.230 nan 0.000 0.451 226 S N 0.304 115.900 115.700 -0.173 0.000 1.811 226 S HA -0.259 4.212 4.470 0.001 0.000 0.234 226 S C 0.389 174.849 174.600 -0.233 0.000 0.947 226 S CA 2.018 60.114 58.200 -0.173 0.000 1.485 226 S CB -0.747 62.381 63.200 -0.119 0.000 1.892 226 S HN 0.729 nan 8.310 nan 0.000 0.542 227 K N -0.545 119.679 120.400 -0.292 0.000 2.685 227 K HA 0.570 4.891 4.320 0.001 0.000 0.290 227 K C -1.410 175.015 176.600 -0.291 0.000 1.018 227 K CA -0.899 55.186 56.287 -0.336 0.000 0.860 227 K CB 0.160 32.572 32.500 -0.148 0.000 1.498 227 K HN 0.154 nan 8.250 nan 0.000 0.390 228 F N 1.415 121.388 119.950 0.039 0.000 2.432 228 F HA 0.283 4.810 4.527 0.000 0.000 0.329 228 F C 0.562 176.359 175.800 -0.006 0.000 1.076 228 F CA -0.562 57.428 58.000 -0.017 0.000 1.018 228 F CB 0.991 39.948 39.000 -0.072 0.000 1.201 228 F HN 0.702 nan 8.300 nan 0.000 0.489 229 D N -0.167 120.330 120.400 0.162 0.000 2.411 229 D HA 0.094 4.734 4.640 0.001 0.000 0.251 229 D C 0.587 176.941 176.300 0.090 0.000 1.201 229 D CA -0.285 53.765 54.000 0.083 0.000 0.996 229 D CB 0.417 41.224 40.800 0.011 0.000 1.101 229 D HN 0.639 nan 8.370 nan 0.000 0.504 230 E N -1.021 119.237 120.200 0.097 0.000 2.150 230 E HA -0.230 4.120 4.350 0.001 0.000 0.193 230 E C 1.711 178.215 176.600 -0.161 0.000 0.985 230 E CA 0.804 57.268 56.400 0.107 0.000 0.814 230 E CB 0.002 29.800 29.700 0.165 0.000 0.752 230 E HN 0.643 nan 8.360 nan 0.000 0.466 231 Q N 1.203 120.898 119.800 -0.175 0.000 2.049 231 Q HA -0.164 4.177 4.340 0.001 0.000 0.198 231 Q C 2.310 178.127 176.000 -0.305 0.000 0.971 231 Q CA 0.984 56.639 55.803 -0.248 0.000 0.833 231 Q CB 0.056 28.679 28.738 -0.192 0.000 0.896 231 Q HN 0.065 nan 8.270 nan 0.000 0.434 232 R N -0.378 119.922 120.500 -0.335 0.000 2.062 232 R HA -0.100 4.240 4.340 0.001 0.000 0.231 232 R C 2.177 178.038 176.300 -0.732 0.000 1.136 232 R CA 1.938 57.664 56.100 -0.623 0.000 0.948 232 R CB -0.389 29.507 30.300 -0.673 0.000 0.845 232 R HN 0.316 nan 8.270 nan 0.000 0.430 233 T N 0.878 115.233 114.554 -0.333 0.000 2.635 233 T HA -0.207 4.144 4.350 0.001 0.000 0.267 233 T C 1.817 176.561 174.700 0.074 0.000 1.040 233 T CA 1.753 63.855 62.100 0.003 0.000 1.156 233 T CB -0.388 68.707 68.868 0.379 0.000 0.863 233 T HN 0.463 nan 8.240 nan 0.000 0.430 234 A N 1.014 123.766 122.820 -0.113 0.000 1.972 234 A HA -0.114 4.207 4.320 0.001 0.000 0.219 234 A C 2.541 180.060 177.584 -0.108 0.000 1.169 234 A CA 2.025 53.938 52.037 -0.206 0.000 0.635 234 A CB -1.093 17.506 19.000 -0.669 0.000 0.810 234 A HN 0.510 nan 8.150 nan 0.000 0.446 235 T N -1.115 113.323 114.554 -0.193 0.000 2.777 235 T HA -0.100 4.250 4.350 0.001 0.000 0.266 235 T C 1.755 176.455 174.700 0.001 0.000 1.040 235 T CA 1.457 63.468 62.100 -0.148 0.000 1.141 235 T CB -0.412 68.300 68.868 -0.259 0.000 0.868 235 T HN 0.482 nan 8.240 nan 0.000 0.444 236 Y N 1.546 121.801 120.300 -0.076 0.000 2.097 236 Y HA -0.082 4.469 4.550 0.001 0.000 0.282 236 Y C 2.491 178.456 175.900 0.109 0.000 1.152 236 Y CA -0.195 57.892 58.100 -0.021 0.000 1.136 236 Y CB -1.013 37.376 38.460 -0.119 0.000 0.975 236 Y HN 0.136 nan 8.280 nan 0.000 0.498 237 I N -0.477 120.302 120.570 0.348 0.000 2.208 237 I HA -0.305 3.865 4.170 0.001 0.000 0.245 237 I C 2.217 178.438 176.117 0.174 0.000 1.097 237 I CA 1.784 63.251 61.300 0.278 0.000 1.363 237 I CB -1.754 36.430 38.000 0.306 0.000 1.051 237 I HN 0.211 nan 8.210 nan 0.000 0.413 238 T N 0.641 115.273 114.554 0.131 0.000 2.684 238 T HA -0.209 4.141 4.350 0.001 0.000 0.267 238 T C 1.826 176.583 174.700 0.095 0.000 1.036 238 T CA 1.599 63.753 62.100 0.090 0.000 1.148 238 T CB -0.205 68.691 68.868 0.047 0.000 0.863 238 T HN 0.418 nan 8.240 nan 0.000 0.436 239 E N 0.445 120.712 120.200 0.113 0.000 2.077 239 E HA -0.051 4.300 4.350 0.001 0.000 0.193 239 E C 2.243 178.900 176.600 0.095 0.000 0.989 239 E CA 0.826 57.296 56.400 0.117 0.000 0.800 239 E CB -0.228 29.547 29.700 0.126 0.000 0.746 239 E HN 0.407 nan 8.360 nan 0.000 0.452 240 L N 0.430 121.711 121.223 0.097 0.000 2.027 240 L HA -0.154 4.186 4.340 0.001 0.000 0.206 240 L C 2.601 179.478 176.870 0.012 0.000 1.074 240 L CA 1.003 55.876 54.840 0.055 0.000 0.745 240 L CB -0.466 41.650 42.059 0.095 0.000 0.898 240 L HN 0.145 nan 8.230 nan 0.000 0.433 241 A N 0.155 122.997 122.820 0.037 0.000 1.940 241 A HA -0.237 4.084 4.320 0.001 0.000 0.219 241 A C 2.069 179.647 177.584 -0.010 0.000 1.176 241 A CA 2.001 54.042 52.037 0.006 0.000 0.631 241 A CB -0.614 18.411 19.000 0.042 0.000 0.814 241 A HN 0.451 nan 8.150 nan 0.000 0.446 242 N N 0.372 119.091 118.700 0.030 0.000 2.058 242 N HA -0.121 4.619 4.740 0.001 0.000 0.191 242 N C 1.958 177.430 175.510 -0.064 0.000 1.037 242 N CA 1.730 54.819 53.050 0.065 0.000 0.848 242 N CB -0.645 37.945 38.487 0.172 0.000 1.021 242 N HN 0.462 nan 8.380 nan 0.000 0.422 243 A N 1.222 123.893 122.820 -0.247 0.000 1.902 243 A HA -0.039 4.282 4.320 0.001 0.000 0.217 243 A C 2.442 179.900 177.584 -0.210 0.000 1.181 243 A CA 0.899 52.593 52.037 -0.571 0.000 0.623 243 A CB -0.719 18.048 19.000 -0.389 0.000 0.818 243 A HN 0.213 nan 8.150 nan 0.000 0.443 244 L N -0.583 120.553 121.223 -0.146 0.000 2.056 244 L HA -0.154 4.186 4.340 0.001 0.000 0.207 244 L C 2.882 179.590 176.870 -0.271 0.000 1.078 244 L CA 1.373 56.100 54.840 -0.187 0.000 0.749 244 L CB -0.443 41.474 42.059 -0.236 0.000 0.901 244 L HN 0.330 nan 8.230 nan 0.000 0.433 245 S N -0.908 114.686 115.700 -0.177 0.000 2.359 245 S HA -0.269 4.202 4.470 0.001 0.000 0.224 245 S C 1.852 176.471 174.600 0.032 0.000 1.035 245 S CA 1.592 59.739 58.200 -0.088 0.000 1.018 245 S CB -0.490 62.709 63.200 -0.001 0.000 0.876 245 S HN 0.430 nan 8.310 nan 0.000 0.448 246 Y N 1.594 121.862 120.300 -0.053 0.000 2.081 246 Y HA -0.310 4.241 4.550 0.000 0.000 0.280 246 Y C 2.615 178.532 175.900 0.029 0.000 1.163 246 Y CA 1.348 59.452 58.100 0.005 0.000 1.135 246 Y CB -0.978 37.478 38.460 -0.006 0.000 0.970 246 Y HN 0.273 nan 8.280 nan 0.000 0.498 247 C N 0.478 119.788 119.300 0.017 0.000 2.388 247 C HA -0.254 4.207 4.460 0.001 0.000 0.277 247 C C 2.609 177.632 174.990 0.054 0.000 1.210 247 C CA 1.708 60.727 59.018 0.002 0.000 1.743 247 C CB -1.622 26.193 27.740 0.126 0.000 2.047 247 C HN 0.682 nan 8.230 nan 0.000 0.458 248 H N 0.600 119.641 119.070 -0.049 0.000 2.321 248 H HA -0.197 4.359 4.556 0.001 0.000 0.295 248 H C 2.511 177.803 175.328 -0.060 0.000 1.102 248 H CA 1.794 57.822 56.048 -0.033 0.000 1.266 248 H CB -0.282 29.476 29.762 -0.007 0.000 1.363 248 H HN 0.632 nan 8.280 nan 0.000 0.492 249 S N 0.966 116.695 115.700 0.048 0.000 2.399 249 S HA -0.112 4.358 4.470 0.001 0.000 0.231 249 S C 1.577 176.123 174.600 -0.089 0.000 1.022 249 S CA 1.035 59.221 58.200 -0.024 0.000 0.983 249 S CB -0.060 63.119 63.200 -0.035 0.000 0.803 249 S HN 0.322 nan 8.310 nan 0.000 0.480 250 K N 0.802 121.100 120.400 -0.170 0.000 2.500 250 K HA 0.290 4.611 4.320 0.001 0.000 0.206 250 K C 0.815 177.371 176.600 -0.073 0.000 1.034 250 K CA 0.429 56.620 56.287 -0.160 0.000 1.179 250 K CB -0.007 32.324 32.500 -0.282 0.000 0.884 250 K HN 0.437 nan 8.250 nan 0.000 0.493 251 R N -0.163 120.309 120.500 -0.047 0.000 3.525 251 R HA -0.128 4.212 4.340 0.001 0.000 0.276 251 R C -0.319 175.970 176.300 -0.018 0.000 1.116 251 R CA 1.197 57.278 56.100 -0.032 0.000 0.745 251 R CB -3.320 26.965 30.300 -0.024 0.000 1.185 251 R HN 0.050 nan 8.270 nan 0.000 0.454 252 V N 0.666 120.578 119.914 -0.003 0.000 2.257 252 V HA 0.432 4.552 4.120 0.001 0.000 0.269 252 V C 1.267 177.383 176.094 0.038 0.000 1.040 252 V CA -0.031 62.290 62.300 0.035 0.000 0.813 252 V CB 1.308 33.166 31.823 0.058 0.000 1.065 252 V HN 0.506 nan 8.190 nan 0.000 0.457 253 I N 2.694 123.253 120.570 -0.018 0.000 3.578 253 I HA 0.167 4.337 4.170 0.001 0.000 0.295 253 I C 0.654 176.772 176.117 0.003 0.000 1.280 253 I CA 0.776 61.980 61.300 -0.160 0.000 1.347 253 I CB -0.191 37.720 38.000 -0.148 0.000 1.051 253 I HN 0.554 nan 8.210 nan 0.000 0.460 254 H N 1.339 120.429 119.070 0.034 0.000 2.840 254 H HA 0.516 5.072 4.556 0.001 0.000 0.340 254 H C -0.958 174.425 175.328 0.092 0.000 1.004 254 H CA -0.707 55.392 56.048 0.085 0.000 1.288 254 H CB 1.349 31.157 29.762 0.078 0.000 1.607 254 H HN -0.166 nan 8.280 nan 0.000 0.522 255 R N 2.592 123.205 120.500 0.188 0.000 2.494 255 R HA 0.173 4.513 4.340 0.001 0.000 0.305 255 R C -0.736 175.685 176.300 0.202 0.000 0.959 255 R CA -0.747 55.484 56.100 0.219 0.000 0.864 255 R CB 1.412 31.767 30.300 0.091 0.000 1.159 255 R HN 0.705 nan 8.270 nan 0.000 0.446 256 D N 3.748 124.312 120.400 0.273 0.000 2.317 256 D HA 0.099 4.739 4.640 0.001 0.000 0.252 256 D C 0.694 177.030 176.300 0.059 0.000 1.174 256 D CA -0.117 54.011 54.000 0.215 0.000 0.866 256 D CB 0.700 41.597 40.800 0.161 0.000 1.127 256 D HN 0.609 nan 8.370 nan 0.000 0.467 257 I N 0.037 120.618 120.570 0.017 0.000 3.658 257 I HA 0.264 4.434 4.170 0.001 0.000 0.328 257 I C 0.055 176.114 176.117 -0.098 0.000 1.567 257 I CA -0.879 60.410 61.300 -0.019 0.000 1.078 257 I CB 0.148 38.157 38.000 0.016 0.000 1.267 257 I HN -0.083 nan 8.210 nan 0.000 0.495 258 K N 1.927 122.172 120.400 -0.258 0.000 2.397 258 K HA 0.141 4.462 4.320 0.001 0.000 0.265 258 K C -1.614 174.885 176.600 -0.168 0.000 0.982 258 K CA -0.998 54.998 56.287 -0.485 0.000 0.931 258 K CB 0.038 32.155 32.500 -0.639 0.000 0.943 258 K HN -0.063 nan 8.250 nan 0.000 0.501 259 P HA -0.254 nan 4.420 nan 0.000 0.216 259 P C 0.839 178.226 177.300 0.145 0.000 1.150 259 P CA 1.368 64.568 63.100 0.165 0.000 0.843 259 P CB 0.046 31.943 31.700 0.328 0.000 0.787 260 E N -1.145 119.092 120.200 0.060 0.000 2.472 260 E HA -0.129 4.222 4.350 0.001 0.000 0.200 260 E C 0.537 177.102 176.600 -0.058 0.000 1.046 260 E CA 0.914 57.291 56.400 -0.038 0.000 0.871 260 E CB -0.950 28.582 29.700 -0.281 0.000 0.806 260 E HN 0.266 nan 8.360 nan 0.000 0.533 261 N N 0.542 119.206 118.700 -0.060 0.000 2.238 261 N HA 0.256 4.996 4.740 0.001 0.000 0.222 261 N C -0.537 174.946 175.510 -0.044 0.000 1.133 261 N CA 0.068 53.081 53.050 -0.063 0.000 0.854 261 N CB 0.712 39.156 38.487 -0.073 0.000 1.041 261 N HN 0.165 nan 8.380 nan 0.000 0.510 262 L N 0.672 121.884 121.223 -0.019 0.000 2.362 262 L HA 0.585 4.925 4.340 0.001 0.000 0.271 262 L C -0.425 176.421 176.870 -0.041 0.000 1.002 262 L CA -0.660 54.161 54.840 -0.031 0.000 0.818 262 L CB 2.204 44.255 42.059 -0.014 0.000 1.298 262 L HN -0.261 nan 8.230 nan 0.000 0.420 263 L N 2.752 123.933 121.223 -0.071 0.000 2.283 263 L HA 0.640 4.980 4.340 0.001 0.000 0.259 263 L C -0.993 175.813 176.870 -0.108 0.000 1.027 263 L CA -0.801 53.993 54.840 -0.077 0.000 0.828 263 L CB 2.492 44.507 42.059 -0.074 0.000 1.380 263 L HN 0.399 nan 8.230 nan 0.000 0.425 264 L N 0.491 121.649 121.223 -0.107 0.000 2.333 264 L HA 0.592 4.933 4.340 0.001 0.000 0.280 264 L C 0.557 177.359 176.870 -0.112 0.000 1.004 264 L CA -0.492 54.286 54.840 -0.103 0.000 0.820 264 L CB 1.683 43.692 42.059 -0.084 0.000 1.247 264 L HN 0.679 nan 8.230 nan 0.000 0.416 265 G N 0.445 109.194 108.800 -0.085 0.000 2.611 265 G HA2 0.171 4.132 3.960 0.001 0.000 0.273 265 G HA3 0.171 4.132 3.960 0.001 0.000 0.273 265 G C 1.004 175.855 174.900 -0.081 0.000 1.305 265 G CA 0.211 45.260 45.100 -0.086 0.000 1.010 265 G HN 0.726 nan 8.290 nan 0.000 0.509 266 S N -1.409 114.252 115.700 -0.065 0.000 2.447 266 S HA 0.073 4.543 4.470 0.001 0.000 0.233 266 S C 1.862 176.443 174.600 -0.031 0.000 1.006 266 S CA 1.233 59.403 58.200 -0.049 0.000 0.957 266 S CB -0.002 63.184 63.200 -0.023 0.000 0.773 266 S HN 1.019 nan 8.310 nan 0.000 0.507 267 A N 0.251 123.056 122.820 -0.026 0.000 2.423 267 A HA 0.661 4.982 4.320 0.001 0.000 0.246 267 A C 1.485 179.051 177.584 -0.030 0.000 1.278 267 A CA 0.190 52.212 52.037 -0.024 0.000 0.903 267 A CB -0.728 18.261 19.000 -0.018 0.000 0.997 267 A HN 1.426 nan 8.150 nan 0.000 0.510 268 G N 0.567 109.349 108.800 -0.031 0.000 2.136 268 G HA2 -0.242 3.718 3.960 0.001 0.000 0.242 268 G HA3 -0.242 3.718 3.960 0.001 0.000 0.242 268 G C -0.067 174.842 174.900 0.014 0.000 0.989 268 G CA 0.196 45.283 45.100 -0.021 0.000 0.682 268 G HN 0.902 nan 8.290 nan 0.000 0.522 269 E N 1.138 121.339 120.200 0.001 0.000 2.354 269 E HA 0.387 4.737 4.350 0.001 0.000 0.269 269 E C 0.534 177.136 176.600 0.003 0.000 1.036 269 E CA -0.767 55.646 56.400 0.022 0.000 0.876 269 E CB 1.184 30.888 29.700 0.008 0.000 1.009 269 E HN 0.342 nan 8.360 nan 0.000 0.416 270 L N 2.459 123.693 121.223 0.017 0.000 2.490 270 L HA 0.023 4.363 4.340 0.001 0.000 0.274 270 L C 0.474 177.322 176.870 -0.036 0.000 1.201 270 L CA 0.616 55.415 54.840 -0.067 0.000 0.869 270 L CB 0.294 42.312 42.059 -0.068 0.000 1.123 270 L HN 0.416 nan 8.230 nan 0.000 0.484 271 K N 5.988 126.350 120.400 -0.062 0.000 2.502 271 K HA 0.441 4.761 4.320 0.001 0.000 0.254 271 K C -0.695 175.874 176.600 -0.052 0.000 0.947 271 K CA -0.573 55.689 56.287 -0.043 0.000 0.834 271 K CB 2.140 34.610 32.500 -0.050 0.000 1.112 271 K HN 0.475 nan 8.250 nan 0.000 0.427 272 I N 2.675 123.221 120.570 -0.041 0.000 2.517 272 I HA 0.031 4.201 4.170 0.001 0.000 0.285 272 I C 0.915 176.988 176.117 -0.073 0.000 1.106 272 I CA -0.095 61.175 61.300 -0.049 0.000 1.402 272 I CB 0.798 38.775 38.000 -0.039 0.000 1.399 272 I HN 0.557 nan 8.210 nan 0.000 0.535 273 A N 6.491 129.262 122.820 -0.082 0.000 2.366 273 A HA 0.273 4.593 4.320 0.001 0.000 0.249 273 A C -0.289 177.187 177.584 -0.181 0.000 1.084 273 A CA -0.516 51.455 52.037 -0.110 0.000 0.794 273 A CB 0.263 19.209 19.000 -0.091 0.000 1.034 273 A HN 0.673 nan 8.150 nan 0.000 0.491 274 D N -0.296 119.944 120.400 -0.266 0.000 2.181 274 D HA 0.489 5.129 4.640 0.001 0.000 0.248 274 D C -0.371 175.614 176.300 -0.525 0.000 1.020 274 D CA 0.055 53.697 54.000 -0.598 0.000 0.891 274 D CB 0.560 40.777 40.800 -0.971 0.000 1.187 274 D HN 0.451 nan 8.370 nan 0.000 0.443 275 F N -0.196 119.614 119.950 -0.233 0.000 3.040 275 F HA -0.188 4.340 4.527 0.001 0.000 0.298 275 F C 1.689 177.036 175.800 -0.755 0.000 0.948 275 F CA 0.109 57.720 58.000 -0.647 0.000 1.022 275 F CB -1.826 36.730 39.000 -0.740 0.000 1.023 275 F HN 0.575 nan 8.300 nan 0.000 0.742 276 G N 0.852 109.487 108.800 -0.275 0.000 2.462 276 G HA2 -0.275 3.685 3.960 0.001 0.000 0.220 276 G HA3 -0.275 3.685 3.960 0.001 0.000 0.220 276 G C 1.268 176.092 174.900 -0.127 0.000 1.121 276 G CA 0.850 45.854 45.100 -0.160 0.000 0.758 276 G HN 0.858 nan 8.290 nan 0.000 0.559 277 W N 1.436 122.772 121.300 0.058 0.000 2.595 277 W HA 0.034 4.694 4.660 0.000 0.000 0.257 277 W C 1.782 178.340 176.519 0.065 0.000 1.267 277 W CA 0.898 58.275 57.345 0.054 0.000 1.300 277 W CB -1.096 28.410 29.460 0.077 0.000 1.120 277 W HN 0.348 nan 8.180 nan 0.000 0.618 278 S N 0.308 115.765 115.700 -0.406 0.000 2.603 278 S HA 0.211 4.681 4.470 0.001 0.000 0.220 278 S C 0.415 174.795 174.600 -0.368 0.000 0.967 278 S CA -0.035 57.991 58.200 -0.291 0.000 0.920 278 S CB -0.503 62.334 63.200 -0.605 0.000 0.773 278 S HN -0.022 nan 8.310 nan 0.000 0.529 279 V N 2.667 122.397 119.914 -0.306 0.000 2.715 279 V HA 0.370 4.491 4.120 0.001 0.000 0.310 279 V C -0.228 175.696 176.094 -0.283 0.000 1.054 279 V CA -1.082 61.030 62.300 -0.314 0.000 0.928 279 V CB 1.571 33.277 31.823 -0.194 0.000 1.007 279 V HN 0.477 nan 8.190 nan 0.000 0.437 280 H N 2.098 121.086 119.070 -0.137 0.000 2.815 280 H HA 0.366 4.923 4.556 0.001 0.000 0.350 280 H C 0.457 175.719 175.328 -0.110 0.000 1.080 280 H CA 0.289 56.269 56.048 -0.112 0.000 1.433 280 H CB 1.086 30.783 29.762 -0.108 0.000 1.432 280 H HN 0.810 nan 8.280 nan 0.000 0.592 281 A N 4.854 127.689 122.820 0.025 0.000 2.386 281 A HA 0.270 4.591 4.320 0.001 0.000 0.248 281 A C -1.839 175.690 177.584 -0.092 0.000 1.082 281 A CA -1.161 50.840 52.037 -0.060 0.000 0.789 281 A CB -0.436 18.538 19.000 -0.043 0.000 1.025 281 A HN 0.478 nan 8.150 nan 0.000 0.490 282 P HA 0.059 nan 4.420 nan 0.000 0.267 282 P C 0.928 178.170 177.300 -0.097 0.000 1.200 282 P CA 0.460 63.425 63.100 -0.225 0.000 0.772 282 P CB 0.619 31.971 31.700 -0.579 0.000 0.855 283 S N 0.133 115.809 115.700 -0.039 0.000 2.423 283 S HA -0.129 4.342 4.470 0.001 0.000 0.231 283 S C 1.578 176.190 174.600 0.021 0.000 1.014 283 S CA 1.187 59.382 58.200 -0.008 0.000 0.965 283 S CB -1.105 62.091 63.200 -0.006 0.000 0.785 283 S HN 0.516 nan 8.310 nan 0.000 0.495 284 S N 0.253 115.980 115.700 0.046 0.000 2.562 284 S HA 0.253 4.724 4.470 0.001 0.000 0.221 284 S C 0.707 175.345 174.600 0.064 0.000 0.975 284 S CA -0.375 57.869 58.200 0.073 0.000 0.918 284 S CB -0.311 62.960 63.200 0.119 0.000 0.772 284 S HN 0.387 nan 8.310 nan 0.000 0.531 285 R N 2.410 122.926 120.500 0.027 0.000 2.216 285 R HA 0.448 4.789 4.340 0.001 0.000 0.332 285 R C -0.017 176.288 176.300 0.009 0.000 1.056 285 R CA -0.508 55.598 56.100 0.011 0.000 0.901 285 R CB 0.211 30.476 30.300 -0.058 0.000 1.039 285 R HN 0.277 nan 8.270 nan 0.000 0.456 292 T N 2.348 116.938 114.554 0.060 0.000 2.727 292 T HA 0.283 4.634 4.350 0.001 0.000 0.295 292 T C 1.604 176.350 174.700 0.078 0.000 0.915 292 T CA -0.080 62.057 62.100 0.060 0.000 1.066 292 T CB 1.330 70.223 68.868 0.041 0.000 0.891 292 T HN 0.592 nan 8.240 nan 0.000 0.516 293 L N 3.682 124.907 121.223 0.003 0.000 1.978 293 L HA -0.151 4.190 4.340 0.001 0.000 0.218 293 L C 1.930 178.764 176.870 -0.059 0.000 1.075 293 L CA 2.007 56.783 54.840 -0.106 0.000 0.767 293 L CB -0.481 41.393 42.059 -0.309 0.000 0.890 293 L HN 0.600 nan 8.230 nan 0.000 0.434 294 D N -1.824 118.579 120.400 0.005 0.000 2.351 294 D HA -0.184 4.456 4.640 0.001 0.000 0.216 294 D C 1.184 177.527 176.300 0.071 0.000 0.968 294 D CA 1.128 55.151 54.000 0.038 0.000 0.899 294 D CB 0.077 40.903 40.800 0.044 0.000 0.907 294 D HN 0.489 nan 8.370 nan 0.000 0.514 295 Y N 0.159 120.505 120.300 0.077 0.000 2.467 295 Y HA 0.234 4.784 4.550 0.001 0.000 0.250 295 Y C 0.792 176.808 175.900 0.193 0.000 1.155 295 Y CA -0.227 57.968 58.100 0.158 0.000 1.249 295 Y CB 0.387 38.910 38.460 0.104 0.000 1.146 295 Y HN -0.202 nan 8.280 nan 0.000 0.524 296 L N 3.640 124.972 121.223 0.181 0.000 2.477 296 L HA 0.143 4.483 4.340 0.001 0.000 0.272 296 L C -2.173 174.614 176.870 -0.139 0.000 1.157 296 L CA -1.817 53.049 54.840 0.045 0.000 0.889 296 L CB 0.274 42.334 42.059 0.001 0.000 1.158 296 L HN -0.094 nan 8.230 nan 0.000 0.473 297 P HA 0.141 nan 4.420 nan 0.000 0.272 297 P C -2.154 174.678 177.300 -0.781 0.000 1.223 297 P CA -1.444 61.066 63.100 -0.983 0.000 0.784 297 P CB 0.224 31.568 31.700 -0.592 0.000 0.923 298 P HA -0.197 nan 4.420 nan 0.000 0.215 298 P C 1.452 178.483 177.300 -0.448 0.000 1.153 298 P CA 1.522 64.218 63.100 -0.674 0.000 0.853 298 P CB -0.262 30.902 31.700 -0.893 0.000 0.788 299 E N -0.221 119.713 120.200 -0.444 0.000 2.160 299 E HA -0.185 4.165 4.350 0.001 0.000 0.195 299 E C 1.804 178.312 176.600 -0.153 0.000 0.991 299 E CA 1.357 57.608 56.400 -0.248 0.000 0.810 299 E CB -1.184 28.408 29.700 -0.180 0.000 0.742 299 E HN 0.313 nan 8.360 nan 0.000 0.466 300 M N 0.195 119.696 119.600 -0.165 0.000 2.349 300 M HA 0.093 4.574 4.480 0.001 0.000 0.266 300 M C 2.337 178.590 176.300 -0.078 0.000 1.076 300 M CA 0.811 56.050 55.300 -0.103 0.000 1.126 300 M CB 0.003 32.545 32.600 -0.097 0.000 1.392 300 M HN 0.031 nan 8.290 nan 0.000 0.440 301 I N -0.298 120.217 120.570 -0.092 0.000 2.617 301 I HA -0.195 3.975 4.170 0.001 0.000 0.256 301 I C 1.696 177.780 176.117 -0.056 0.000 1.167 301 I CA 1.208 62.486 61.300 -0.037 0.000 1.469 301 I CB -0.148 37.854 38.000 0.003 0.000 1.098 301 I HN 0.334 nan 8.210 nan 0.000 0.436 302 E N 0.162 120.318 120.200 -0.073 0.000 2.251 302 E HA 0.180 4.530 4.350 0.001 0.000 0.194 302 E C 0.969 177.543 176.600 -0.042 0.000 0.964 302 E CA 0.354 56.724 56.400 -0.051 0.000 0.868 302 E CB 0.494 30.172 29.700 -0.037 0.000 0.828 302 E HN 0.468 nan 8.360 nan 0.000 0.481 303 G N -0.254 108.520 108.800 -0.044 0.000 2.753 303 G HA2 0.268 4.229 3.960 0.001 0.000 0.303 303 G HA3 0.268 4.229 3.960 0.001 0.000 0.303 303 G C -0.526 174.364 174.900 -0.016 0.000 1.242 303 G CA -0.719 44.365 45.100 -0.027 0.000 0.810 303 G HN -0.123 nan 8.290 nan 0.000 0.515 304 R N -0.530 119.972 120.500 0.004 0.000 2.432 304 R HA 0.294 4.635 4.340 0.001 0.000 0.260 304 R C 0.559 176.915 176.300 0.093 0.000 0.935 304 R CA -0.178 55.943 56.100 0.035 0.000 1.080 304 R CB 0.271 30.585 30.300 0.024 0.000 1.155 304 R HN 0.294 nan 8.270 nan 0.000 0.531 305 M N 2.113 121.747 119.600 0.056 0.000 2.235 305 M HA 0.160 4.640 4.480 0.001 0.000 0.351 305 M C -0.192 176.188 176.300 0.134 0.000 1.178 305 M CA 0.283 55.613 55.300 0.049 0.000 1.143 305 M CB 1.057 33.654 32.600 -0.006 0.000 1.530 305 M HN 0.157 nan 8.290 nan 0.000 0.461 306 H N 0.903 119.953 119.070 -0.034 0.000 3.140 306 H HA 0.498 5.055 4.556 0.001 0.000 0.336 306 H C -2.319 173.002 175.328 -0.012 0.000 1.142 306 H CA -0.990 55.044 56.048 -0.024 0.000 1.308 306 H CB 1.039 30.795 29.762 -0.010 0.000 1.970 306 H HN 0.721 nan 8.280 nan 0.000 0.521 307 D N 1.447 121.830 120.400 -0.028 0.000 3.009 307 D HA 0.058 4.698 4.640 0.001 0.000 0.318 307 D C 1.154 177.452 176.300 -0.004 0.000 1.273 307 D CA -0.342 53.613 54.000 -0.075 0.000 1.001 307 D CB 0.270 41.022 40.800 -0.081 0.000 1.411 307 D HN 0.453 nan 8.370 nan 0.000 0.577 308 E N 0.094 120.260 120.200 -0.056 0.000 2.409 308 E HA -0.150 4.201 4.350 0.001 0.000 0.198 308 E C 0.801 177.436 176.600 0.058 0.000 1.024 308 E CA 0.750 57.095 56.400 -0.091 0.000 0.861 308 E CB -0.193 29.316 29.700 -0.318 0.000 0.788 308 E HN 0.265 nan 8.360 nan 0.000 0.521 309 K N 0.941 121.379 120.400 0.063 0.000 2.442 309 K HA 0.029 4.350 4.320 0.001 0.000 0.198 309 K C 2.087 178.757 176.600 0.117 0.000 1.042 309 K CA 0.435 56.782 56.287 0.099 0.000 0.958 309 K CB -0.333 32.212 32.500 0.076 0.000 0.766 309 K HN 0.093 nan 8.250 nan 0.000 0.474 310 V N 1.789 121.760 119.914 0.095 0.000 2.392 310 V HA -0.248 3.872 4.120 0.001 0.000 0.249 310 V C 1.608 177.768 176.094 0.110 0.000 1.059 310 V CA 1.880 64.243 62.300 0.105 0.000 1.051 310 V CB -0.365 31.528 31.823 0.116 0.000 0.658 310 V HN 0.243 nan 8.190 nan 0.000 0.455 311 D N -0.183 120.247 120.400 0.050 0.000 2.178 311 D HA -0.114 4.526 4.640 0.001 0.000 0.201 311 D C 2.088 178.443 176.300 0.091 0.000 0.980 311 D CA 0.894 54.915 54.000 0.035 0.000 0.842 311 D CB -0.135 40.727 40.800 0.103 0.000 0.948 311 D HN 0.231 nan 8.370 nan 0.000 0.472 312 L N -0.080 121.219 121.223 0.127 0.000 2.056 312 L HA -0.128 4.213 4.340 0.001 0.000 0.207 312 L C 2.314 179.262 176.870 0.130 0.000 1.078 312 L CA 0.999 55.907 54.840 0.114 0.000 0.749 312 L CB -1.178 40.953 42.059 0.121 0.000 0.901 312 L HN 0.360 nan 8.230 nan 0.000 0.433 313 W N 0.937 122.240 121.300 0.005 0.000 2.363 313 W HA -0.191 4.470 4.660 0.001 0.000 0.296 313 W C 2.349 178.855 176.519 -0.023 0.000 1.212 313 W CA 1.543 58.880 57.345 -0.013 0.000 1.260 313 W CB -0.094 29.355 29.460 -0.019 0.000 1.131 313 W HN 0.133 nan 8.180 nan 0.000 0.530 314 S N 1.191 117.018 115.700 0.212 0.000 2.368 314 S HA -0.202 4.269 4.470 0.001 0.000 0.225 314 S C 1.721 176.339 174.600 0.031 0.000 1.030 314 S CA 1.349 59.656 58.200 0.177 0.000 0.999 314 S CB -0.763 62.568 63.200 0.219 0.000 0.844 314 S HN 0.110 nan 8.310 nan 0.000 0.459 315 L N 1.795 123.026 121.223 0.013 0.000 2.042 315 L HA -0.056 4.284 4.340 0.001 0.000 0.210 315 L C 2.383 179.199 176.870 -0.090 0.000 1.076 315 L CA 1.874 56.709 54.840 -0.007 0.000 0.749 315 L CB -1.557 40.513 42.059 0.018 0.000 0.893 315 L HN 0.382 nan 8.230 nan 0.000 0.432 316 G N -1.958 106.727 108.800 -0.193 0.000 2.394 316 G HA2 -0.133 3.827 3.960 0.001 0.000 0.215 316 G HA3 -0.133 3.827 3.960 0.001 0.000 0.215 316 G C 1.623 176.262 174.900 -0.436 0.000 1.165 316 G CA 0.809 45.725 45.100 -0.307 0.000 0.784 316 G HN 0.285 nan 8.290 nan 0.000 0.535 317 V N 0.952 120.511 119.914 -0.591 0.000 2.343 317 V HA -0.102 4.019 4.120 0.001 0.000 0.247 317 V C 2.665 178.497 176.094 -0.437 0.000 1.051 317 V CA 1.249 63.127 62.300 -0.704 0.000 1.036 317 V CB -0.382 30.856 31.823 -0.975 0.000 0.654 317 V HN 0.314 nan 8.190 nan 0.000 0.451 318 L N -0.454 120.615 121.223 -0.256 0.000 2.027 318 L HA -0.229 4.112 4.340 0.001 0.000 0.206 318 L C 2.617 179.276 176.870 -0.351 0.000 1.074 318 L CA 2.465 57.158 54.840 -0.245 0.000 0.745 318 L CB -0.633 41.328 42.059 -0.162 0.000 0.898 318 L HN 0.560 nan 8.230 nan 0.000 0.433 319 C N -0.692 118.532 119.300 -0.128 0.000 2.413 319 C HA -0.262 4.199 4.460 0.001 0.000 0.276 319 C C 2.789 177.829 174.990 0.085 0.000 1.248 319 C CA 1.028 60.089 59.018 0.071 0.000 1.742 319 C CB -1.046 26.731 27.740 0.062 0.000 2.017 319 C HN 0.655 nan 8.230 nan 0.000 0.481 320 Y N 1.423 121.631 120.300 -0.154 0.000 2.181 320 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 320 Y C 2.443 178.292 175.900 -0.085 0.000 1.146 320 Y CA 2.415 60.428 58.100 -0.145 0.000 1.164 320 Y CB -0.632 37.612 38.460 -0.359 0.000 0.982 320 Y HN 0.483 nan 8.280 nan 0.000 0.515 321 E N -0.700 119.560 120.200 0.099 0.000 2.077 321 E HA -0.197 4.154 4.350 0.001 0.000 0.193 321 E C 1.991 178.668 176.600 0.129 0.000 0.989 321 E CA 1.338 57.786 56.400 0.080 0.000 0.800 321 E CB -0.310 29.406 29.700 0.027 0.000 0.746 321 E HN 0.408 nan 8.360 nan 0.000 0.452 322 F N 0.960 120.996 119.950 0.143 0.000 2.065 322 F HA -0.203 4.325 4.527 0.000 0.000 0.298 322 F C 2.237 178.105 175.800 0.114 0.000 1.112 322 F CA 1.087 59.217 58.000 0.217 0.000 1.212 322 F CB -0.870 38.394 39.000 0.439 0.000 0.975 322 F HN 0.094 nan 8.300 nan 0.000 0.476 323 L N -1.253 120.152 121.223 0.304 0.000 2.217 323 L HA -0.124 4.216 4.340 0.001 0.000 0.211 323 L C 1.963 178.937 176.870 0.173 0.000 1.107 323 L CA 0.535 55.505 54.840 0.218 0.000 0.783 323 L CB -0.433 41.721 42.059 0.159 0.000 0.919 323 L HN -0.024 nan 8.230 nan 0.000 0.442 324 V N -1.571 118.347 119.914 0.007 0.000 3.379 324 V HA 0.314 4.435 4.120 0.001 0.000 0.249 324 V C 1.607 177.730 176.094 0.048 0.000 1.184 324 V CA 0.964 63.278 62.300 0.024 0.000 1.106 324 V CB 0.651 32.233 31.823 -0.402 0.000 0.826 324 V HN 0.559 nan 8.190 nan 0.000 0.465 325 G N 1.371 110.171 108.800 -0.001 0.000 2.259 325 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 325 G HA3 -0.197 3.763 3.960 0.001 0.000 0.217 325 G C 0.249 175.146 174.900 -0.005 0.000 1.001 325 G CA 0.201 45.278 45.100 -0.038 0.000 0.627 325 G HN 0.673 nan 8.290 nan 0.000 0.501 326 K N 0.302 120.733 120.400 0.051 0.000 2.512 326 K HA 0.719 5.039 4.320 0.001 0.000 0.263 326 K C -3.356 173.314 176.600 0.116 0.000 0.966 326 K CA -2.205 54.124 56.287 0.071 0.000 0.851 326 K CB 3.318 35.851 32.500 0.054 0.000 1.395 326 K HN 0.055 nan 8.250 nan 0.000 0.440 327 P HA 0.145 nan 4.420 nan 0.000 0.274 327 P C -2.178 174.857 177.300 -0.440 0.000 1.231 327 P CA -1.461 61.538 63.100 -0.167 0.000 0.790 327 P CB 0.480 32.062 31.700 -0.198 0.000 0.951 328 P HA -0.106 nan 4.420 nan 0.000 0.217 328 P C 0.521 177.104 177.300 -1.194 0.000 1.148 328 P CA 1.666 63.645 63.100 -1.869 0.000 0.828 328 P CB -0.281 29.749 31.700 -2.783 0.000 0.783 329 F N -1.434 118.271 119.950 -0.407 0.000 2.653 329 F HA 0.245 4.772 4.527 0.000 0.000 0.304 329 F C 1.029 176.734 175.800 -0.159 0.000 1.092 329 F CA -0.939 56.925 58.000 -0.226 0.000 1.279 329 F CB -0.641 38.253 39.000 -0.177 0.000 1.044 329 F HN -0.158 nan 8.300 nan 0.000 0.564 330 E N 1.569 121.730 120.200 -0.064 0.000 2.452 330 E HA 0.402 4.752 4.350 0.001 0.000 0.261 330 E C -0.102 176.486 176.600 -0.020 0.000 0.987 330 E CA 0.098 56.471 56.400 -0.044 0.000 0.926 330 E CB 0.683 30.360 29.700 -0.039 0.000 0.934 330 E HN 0.315 nan 8.360 nan 0.000 0.452 331 A N 3.686 126.491 122.820 -0.026 0.000 2.568 331 A HA 0.284 4.604 4.320 0.001 0.000 0.291 331 A C 0.047 177.631 177.584 0.001 0.000 1.159 331 A CA -0.718 51.318 52.037 -0.001 0.000 0.679 331 A CB 0.974 19.984 19.000 0.017 0.000 1.285 331 A HN 0.681 nan 8.150 nan 0.000 0.428 332 N N 0.248 118.963 118.700 0.025 0.000 2.457 332 N HA 0.012 4.753 4.740 0.001 0.000 0.180 332 N C 0.365 175.915 175.510 0.067 0.000 1.050 332 N CA 1.645 54.719 53.050 0.040 0.000 0.906 332 N CB 0.047 38.559 38.487 0.042 0.000 0.968 332 N HN 0.885 nan 8.380 nan 0.000 0.445 333 T N -4.015 110.584 114.554 0.075 0.000 2.906 333 T HA 0.347 4.697 4.350 0.001 0.000 0.295 333 T C 0.786 175.578 174.700 0.153 0.000 1.061 333 T CA -0.778 61.410 62.100 0.145 0.000 1.000 333 T CB 1.058 70.005 68.868 0.132 0.000 1.103 333 T HN -0.048 nan 8.240 nan 0.000 0.486 334 Y N 0.540 120.870 120.300 0.049 0.000 2.128 334 Y HA -0.184 4.366 4.550 0.001 0.000 0.284 334 Y C 3.102 179.084 175.900 0.137 0.000 1.154 334 Y CA 1.826 59.952 58.100 0.044 0.000 1.149 334 Y CB -0.059 38.471 38.460 0.117 0.000 0.976 334 Y HN 0.769 nan 8.280 nan 0.000 0.505 335 Q N 0.546 120.561 119.800 0.357 0.000 2.077 335 Q HA -0.311 4.029 4.340 0.001 0.000 0.206 335 Q C 2.208 178.336 176.000 0.214 0.000 0.989 335 Q CA 2.056 58.043 55.803 0.307 0.000 0.853 335 Q CB -0.196 28.649 28.738 0.178 0.000 0.907 335 Q HN 0.574 nan 8.270 nan 0.000 0.418 336 E N -1.011 119.270 120.200 0.136 0.000 2.077 336 E HA -0.173 4.177 4.350 0.001 0.000 0.193 336 E C 1.745 178.389 176.600 0.073 0.000 0.989 336 E CA 1.634 58.089 56.400 0.091 0.000 0.800 336 E CB 0.070 29.811 29.700 0.068 0.000 0.746 336 E HN 0.368 nan 8.360 nan 0.000 0.452 337 T N 0.064 114.631 114.554 0.023 0.000 2.746 337 T HA -0.165 4.186 4.350 0.001 0.000 0.267 337 T C 1.388 176.048 174.700 -0.067 0.000 1.039 337 T CA 1.368 63.441 62.100 -0.045 0.000 1.142 337 T CB -0.457 68.306 68.868 -0.175 0.000 0.866 337 T HN 0.259 nan 8.240 nan 0.000 0.444 338 Y N 1.991 122.287 120.300 -0.006 0.000 2.081 338 Y HA -0.154 4.396 4.550 0.001 0.000 0.280 338 Y C 2.944 178.814 175.900 -0.049 0.000 1.163 338 Y CA 1.541 59.624 58.100 -0.028 0.000 1.135 338 Y CB -1.029 37.437 38.460 0.009 0.000 0.970 338 Y HN 0.236 nan 8.280 nan 0.000 0.498 339 K N 0.760 121.251 120.400 0.151 0.000 2.026 339 K HA -0.151 4.169 4.320 0.001 0.000 0.208 339 K C 2.005 178.623 176.600 0.031 0.000 1.048 339 K CA 1.799 58.132 56.287 0.076 0.000 0.929 339 K CB -0.777 31.766 32.500 0.072 0.000 0.713 339 K HN 0.272 nan 8.250 nan 0.000 0.439 340 R N -0.166 120.352 120.500 0.029 0.000 2.081 340 R HA 0.076 4.416 4.340 0.001 0.000 0.235 340 R C 2.428 178.606 176.300 -0.204 0.000 1.131 340 R CA 1.482 57.606 56.100 0.040 0.000 0.960 340 R CB -0.624 29.791 30.300 0.191 0.000 0.856 340 R HN 0.556 nan 8.270 nan 0.000 0.436 341 I N 0.247 120.552 120.570 -0.440 0.000 2.179 341 I HA -0.255 3.915 4.170 0.001 0.000 0.242 341 I C 2.597 178.532 176.117 -0.304 0.000 1.088 341 I CA 1.195 62.047 61.300 -0.747 0.000 1.357 341 I CB -0.335 37.368 38.000 -0.496 0.000 1.051 341 I HN 0.092 nan 8.210 nan 0.000 0.409 342 S N 0.465 116.090 115.700 -0.125 0.000 2.382 342 S HA -0.124 4.347 4.470 0.001 0.000 0.228 342 S C 1.978 176.625 174.600 0.080 0.000 1.027 342 S CA 1.348 59.556 58.200 0.012 0.000 0.991 342 S CB -0.156 63.060 63.200 0.026 0.000 0.823 342 S HN 0.333 nan 8.310 nan 0.000 0.469 343 R N 0.337 120.853 120.500 0.027 0.000 2.310 343 R HA 0.190 4.531 4.340 0.001 0.000 0.202 343 R C 0.358 176.725 176.300 0.112 0.000 0.933 343 R CA 0.256 56.378 56.100 0.037 0.000 1.054 343 R CB 0.083 30.402 30.300 0.032 0.000 0.985 343 R HN 0.206 nan 8.270 nan 0.000 0.489 344 V N 2.185 122.193 119.914 0.157 0.000 5.482 344 V HA -0.268 3.853 4.120 0.001 0.000 0.262 344 V C 0.058 176.425 176.094 0.454 0.000 0.664 344 V CA 1.547 64.059 62.300 0.352 0.000 0.609 344 V CB -1.789 30.299 31.823 0.442 0.000 0.306 344 V HN 0.480 nan 8.190 nan 0.000 0.731 345 E N 1.860 122.301 120.200 0.401 0.000 2.081 345 E HA 0.632 4.982 4.350 0.001 0.000 0.276 345 E C -0.337 176.512 176.600 0.414 0.000 0.950 345 E CA -0.720 55.850 56.400 0.284 0.000 0.776 345 E CB 0.866 30.654 29.700 0.147 0.000 1.094 345 E HN 0.592 nan 8.360 nan 0.000 0.402 346 F N 0.576 120.518 119.950 -0.013 0.000 2.745 346 F HA 0.638 5.166 4.527 0.001 0.000 0.316 346 F C -1.171 174.460 175.800 -0.281 0.000 1.155 346 F CA -0.960 56.897 58.000 -0.239 0.000 0.937 346 F CB 1.311 39.924 39.000 -0.645 0.000 1.361 346 F HN 0.124 nan 8.300 nan 0.000 0.472 347 T N -1.076 113.314 114.554 -0.273 0.000 2.900 347 T HA 0.708 5.059 4.350 0.001 0.000 0.295 347 T C -1.323 173.273 174.700 -0.172 0.000 1.044 347 T CA -0.575 61.350 62.100 -0.292 0.000 0.995 347 T CB 1.282 70.080 68.868 -0.117 0.000 1.072 347 T HN 0.532 nan 8.240 nan 0.000 0.473 348 F N 2.438 122.380 119.950 -0.013 0.000 2.404 348 F HA 0.497 5.025 4.527 0.002 0.000 0.345 348 F C -1.772 173.924 175.800 -0.174 0.000 1.110 348 F CA -2.000 55.978 58.000 -0.037 0.000 1.130 348 F CB 0.681 39.620 39.000 -0.102 0.000 1.129 348 F HN 0.413 nan 8.300 nan 0.000 0.500 349 P HA 0.022 nan 4.420 nan 0.000 0.270 349 P C 0.256 177.347 177.300 -0.349 0.000 1.223 349 P CA -0.093 62.820 63.100 -0.312 0.000 0.785 349 P CB 0.707 32.005 31.700 -0.670 0.000 0.923 350 D N 0.703 120.993 120.400 -0.184 0.000 2.158 350 D HA -0.168 4.473 4.640 0.001 0.000 0.197 350 D C 1.591 177.836 176.300 -0.091 0.000 0.995 350 D CA 1.454 55.401 54.000 -0.089 0.000 0.846 350 D CB -0.500 40.305 40.800 0.007 0.000 0.941 350 D HN 0.551 nan 8.370 nan 0.000 0.456 351 F N 0.423 120.373 119.950 -0.001 0.000 2.502 351 F HA 0.051 4.578 4.527 0.001 0.000 0.298 351 F C 0.862 176.651 175.800 -0.018 0.000 1.111 351 F CA -0.173 57.822 58.000 -0.008 0.000 1.445 351 F CB -0.750 38.246 39.000 -0.006 0.000 1.081 351 F HN -0.340 nan 8.300 nan 0.000 0.558 352 V N 2.864 122.587 119.914 -0.318 0.000 2.572 352 V HA 0.115 4.236 4.120 0.001 0.000 0.291 352 V C 0.911 176.902 176.094 -0.171 0.000 1.039 352 V CA -0.169 62.009 62.300 -0.203 0.000 1.055 352 V CB 0.505 32.127 31.823 -0.334 0.000 0.969 352 V HN 0.504 nan 8.190 nan 0.000 0.482 353 T N 1.070 115.563 114.554 -0.102 0.000 2.788 353 T HA 0.157 4.508 4.350 0.001 0.000 0.280 353 T C 1.115 175.695 174.700 -0.200 0.000 0.984 353 T CA -0.031 62.024 62.100 -0.075 0.000 0.972 353 T CB 1.348 70.264 68.868 0.081 0.000 1.039 353 T HN 0.502 nan 8.240 nan 0.000 0.530 354 E N 0.923 121.051 120.200 -0.121 0.000 2.085 354 E HA -0.023 4.327 4.350 0.001 0.000 0.194 354 E C 2.424 178.936 176.600 -0.147 0.000 0.994 354 E CA 1.511 57.825 56.400 -0.142 0.000 0.801 354 E CB -1.281 28.383 29.700 -0.059 0.000 0.743 354 E HN 0.873 nan 8.360 nan 0.000 0.453 355 G N 0.390 109.163 108.800 -0.046 0.000 2.421 355 G HA2 -0.182 3.779 3.960 0.001 0.000 0.216 355 G HA3 -0.182 3.779 3.960 0.001 0.000 0.216 355 G C 1.764 176.392 174.900 -0.454 0.000 1.171 355 G CA 1.073 46.200 45.100 0.044 0.000 0.775 355 G HN 0.594 nan 8.290 nan 0.000 0.543 356 A N 0.777 122.952 122.820 -1.075 0.000 1.902 356 A HA 0.007 4.327 4.320 0.001 0.000 0.217 356 A C 2.441 179.565 177.584 -0.767 0.000 1.181 356 A CA 1.563 52.747 52.037 -1.421 0.000 0.623 356 A CB -0.374 17.897 19.000 -1.215 0.000 0.818 356 A HN 0.355 nan 8.150 nan 0.000 0.443 357 R N -0.418 119.653 120.500 -0.714 0.000 2.096 357 R HA -0.144 4.197 4.340 0.001 0.000 0.235 357 R C 2.003 178.093 176.300 -0.349 0.000 1.127 357 R CA 1.438 57.017 56.100 -0.867 0.000 0.968 357 R CB -0.470 29.213 30.300 -1.028 0.000 0.861 357 R HN 0.696 nan 8.270 nan 0.000 0.440 358 D N 0.916 121.175 120.400 -0.235 0.000 2.097 358 D HA -0.162 4.479 4.640 0.001 0.000 0.195 358 D C 1.927 178.199 176.300 -0.047 0.000 0.989 358 D CA 0.868 54.846 54.000 -0.037 0.000 0.827 358 D CB 0.139 41.007 40.800 0.112 0.000 0.966 358 D HN 0.141 nan 8.370 nan 0.000 0.456 359 L N 0.775 121.825 121.223 -0.287 0.000 2.017 359 L HA -0.170 4.170 4.340 0.001 0.000 0.208 359 L C 2.621 179.371 176.870 -0.199 0.000 1.073 359 L CA 1.010 55.572 54.840 -0.463 0.000 0.745 359 L CB -0.327 41.312 42.059 -0.700 0.000 0.894 359 L HN 0.101 nan 8.230 nan 0.000 0.432 360 I N -0.858 119.623 120.570 -0.148 0.000 2.252 360 I HA -0.281 3.889 4.170 0.001 0.000 0.245 360 I C 2.568 178.734 176.117 0.082 0.000 1.102 360 I CA 1.144 62.435 61.300 -0.015 0.000 1.385 360 I CB -0.199 37.898 38.000 0.163 0.000 1.064 360 I HN 0.175 nan 8.210 nan 0.000 0.414 361 S N 0.366 116.194 115.700 0.213 0.000 2.382 361 S HA -0.159 4.311 4.470 0.001 0.000 0.228 361 S C 2.057 176.742 174.600 0.141 0.000 1.027 361 S CA 1.217 59.567 58.200 0.249 0.000 0.991 361 S CB -0.270 63.071 63.200 0.234 0.000 0.823 361 S HN 0.362 nan 8.310 nan 0.000 0.469 362 R N 0.153 120.705 120.500 0.086 0.000 2.092 362 R HA 0.018 4.358 4.340 0.001 0.000 0.231 362 R C 1.874 178.217 176.300 0.071 0.000 1.119 362 R CA 0.844 56.994 56.100 0.083 0.000 0.970 362 R CB -0.325 30.024 30.300 0.082 0.000 0.864 362 R HN 0.252 nan 8.270 nan 0.000 0.440 363 L N 0.452 121.686 121.223 0.019 0.000 2.072 363 L HA -0.035 4.305 4.340 0.001 0.000 0.205 363 L C 1.308 178.168 176.870 -0.016 0.000 1.079 363 L CA 1.472 56.307 54.840 -0.008 0.000 0.752 363 L CB -0.349 41.660 42.059 -0.084 0.000 0.906 363 L HN 0.127 nan 8.230 nan 0.000 0.436 364 L N 0.807 121.974 121.223 -0.092 0.000 2.873 364 L HA 0.091 4.431 4.340 0.001 0.000 0.236 364 L C -0.006 177.005 176.870 0.235 0.000 1.375 364 L CA -0.298 54.430 54.840 -0.187 0.000 1.239 364 L CB -0.536 41.233 42.059 -0.484 0.000 1.603 364 L HN -0.035 nan 8.230 nan 0.000 0.430 365 K N -0.156 120.431 120.400 0.311 0.000 2.201 365 K HA 0.102 4.423 4.320 0.001 0.000 0.278 365 K C 1.066 177.898 176.600 0.386 0.000 1.027 365 K CA -0.323 56.156 56.287 0.320 0.000 0.909 365 K CB 1.035 33.663 32.500 0.213 0.000 1.062 365 K HN 0.133 nan 8.250 nan 0.000 0.465 366 H N 1.843 121.058 119.070 0.240 0.000 2.352 366 H HA -0.152 4.405 4.556 0.001 0.000 0.299 366 H C -0.077 175.277 175.328 0.044 0.000 1.097 366 H CA 1.303 57.416 56.048 0.108 0.000 1.311 366 H CB 0.508 30.309 29.762 0.065 0.000 1.377 366 H HN 0.449 nan 8.280 nan 0.000 0.504 367 N N 1.347 120.172 118.700 0.210 0.000 2.401 367 N HA 0.014 4.754 4.740 0.001 0.000 0.255 367 N C -1.925 173.632 175.510 0.079 0.000 1.110 367 N CA -1.749 51.374 53.050 0.122 0.000 0.949 367 N CB 1.256 39.819 38.487 0.128 0.000 1.110 367 N HN 0.079 nan 8.380 nan 0.000 0.490 368 P HA -0.148 nan 4.420 nan 0.000 0.217 368 P C 1.098 178.436 177.300 0.062 0.000 1.148 368 P CA 1.282 64.406 63.100 0.041 0.000 0.828 368 P CB 0.128 31.827 31.700 -0.001 0.000 0.783 369 S N -1.236 114.496 115.700 0.053 0.000 2.481 369 S HA -0.124 4.346 4.470 0.001 0.000 0.231 369 S C 1.781 176.420 174.600 0.066 0.000 0.996 369 S CA 0.689 58.921 58.200 0.053 0.000 0.942 369 S CB -0.982 62.242 63.200 0.040 0.000 0.768 369 S HN 0.228 nan 8.310 nan 0.000 0.520 370 Q N 0.402 120.250 119.800 0.080 0.000 2.403 370 Q HA 0.221 4.562 4.340 0.001 0.000 0.203 370 Q C 0.149 176.209 176.000 0.099 0.000 0.932 370 Q CA 0.015 55.871 55.803 0.087 0.000 0.945 370 Q CB 0.202 28.998 28.738 0.097 0.000 1.045 370 Q HN 0.525 nan 8.270 nan 0.000 0.511 371 R N 1.498 122.061 120.500 0.105 0.000 2.441 371 R HA 0.202 4.542 4.340 0.001 0.000 0.284 371 R C -2.360 173.997 176.300 0.095 0.000 1.070 371 R CA -1.870 54.297 56.100 0.112 0.000 1.047 371 R CB 0.168 30.548 30.300 0.132 0.000 1.016 371 R HN -0.057 nan 8.270 nan 0.000 0.477 372 P HA -0.086 nan 4.420 nan 0.000 0.269 372 P C -0.294 177.056 177.300 0.084 0.000 1.211 372 P CA 0.422 63.574 63.100 0.087 0.000 0.781 372 P CB 0.550 32.304 31.700 0.090 0.000 0.877 373 M N 1.370 121.018 119.600 0.079 0.000 2.247 373 M HA 0.120 4.600 4.480 0.001 0.000 0.326 373 M C 1.669 178.008 176.300 0.065 0.000 1.134 373 M CA -0.232 55.113 55.300 0.075 0.000 1.136 373 M CB 0.233 32.874 32.600 0.069 0.000 1.454 373 M HN 0.287 nan 8.290 nan 0.000 0.467 374 L N 1.303 122.554 121.223 0.047 0.000 2.079 374 L HA -0.274 4.067 4.340 0.001 0.000 0.210 374 L C 3.174 180.071 176.870 0.044 0.000 1.081 374 L CA 1.816 56.670 54.840 0.023 0.000 0.752 374 L CB -0.930 41.105 42.059 -0.041 0.000 0.896 374 L HN 0.935 nan 8.230 nan 0.000 0.433 375 R N 0.491 121.021 120.500 0.050 0.000 2.105 375 R HA -0.199 4.141 4.340 0.001 0.000 0.239 375 R C 1.923 178.266 176.300 0.071 0.000 1.135 375 R CA 1.907 58.041 56.100 0.057 0.000 0.967 375 R CB -1.329 29.003 30.300 0.054 0.000 0.861 375 R HN 0.523 nan 8.270 nan 0.000 0.442 376 E N 0.072 120.319 120.200 0.078 0.000 2.106 376 E HA -0.082 4.268 4.350 0.001 0.000 0.192 376 E C 2.152 178.833 176.600 0.135 0.000 0.984 376 E CA 1.182 57.642 56.400 0.099 0.000 0.806 376 E CB -0.083 29.677 29.700 0.100 0.000 0.750 376 E HN 0.352 nan 8.360 nan 0.000 0.458 377 V N 1.444 121.428 119.914 0.117 0.000 2.261 377 V HA -0.257 3.863 4.120 0.001 0.000 0.246 377 V C 2.272 178.455 176.094 0.149 0.000 1.047 377 V CA 1.510 63.888 62.300 0.130 0.000 1.015 377 V CB -0.441 31.435 31.823 0.088 0.000 0.642 377 V HN 0.285 nan 8.190 nan 0.000 0.446 378 L N -0.315 120.973 121.223 0.109 0.000 2.261 378 L HA -0.198 4.142 4.340 0.001 0.000 0.216 378 L C 2.110 179.041 176.870 0.101 0.000 1.114 378 L CA 1.530 56.428 54.840 0.096 0.000 0.777 378 L CB -0.435 41.667 42.059 0.072 0.000 0.910 378 L HN 0.445 nan 8.230 nan 0.000 0.440 379 E N -2.446 117.823 120.200 0.115 0.000 2.498 379 E HA 0.032 4.382 4.350 0.001 0.000 0.203 379 E C 0.388 177.060 176.600 0.120 0.000 1.013 379 E CA -0.246 56.211 56.400 0.095 0.000 0.927 379 E CB 0.313 30.054 29.700 0.067 0.000 1.012 379 E HN 0.319 nan 8.360 nan 0.000 0.482 380 H N 1.557 120.679 119.070 0.086 0.000 2.897 380 H HA -0.003 4.554 4.556 0.002 0.000 0.347 380 H C -1.776 173.623 175.328 0.119 0.000 1.068 380 H CA -1.136 54.979 56.048 0.111 0.000 1.426 380 H CB 1.290 31.143 29.762 0.153 0.000 1.410 380 H HN -0.115 nan 8.280 nan 0.000 0.597 381 P HA -0.173 nan 4.420 nan 0.000 0.216 381 P C 1.398 178.801 177.300 0.172 0.000 1.153 381 P CA 1.412 64.489 63.100 -0.038 0.000 0.858 381 P CB -0.185 31.426 31.700 -0.148 0.000 0.789 382 W N -0.028 121.414 121.300 0.237 0.000 2.388 382 W HA -0.123 4.537 4.660 -0.001 0.000 0.294 382 W C 1.815 178.423 176.519 0.149 0.000 1.212 382 W CA 1.064 58.536 57.345 0.212 0.000 1.271 382 W CB -0.571 29.041 29.460 0.254 0.000 1.126 382 W HN -0.240 nan 8.180 nan 0.000 0.535 383 I N 0.881 121.639 120.570 0.313 0.000 2.179 383 I HA -0.274 3.897 4.170 0.001 0.000 0.242 383 I C 2.497 178.568 176.117 -0.076 0.000 1.088 383 I CA 2.330 63.656 61.300 0.044 0.000 1.357 383 I CB -1.918 36.195 38.000 0.189 0.000 1.051 383 I HN 0.150 nan 8.210 nan 0.000 0.409 384 T N -0.903 113.650 114.554 -0.001 0.000 2.995 384 T HA 0.086 4.437 4.350 0.001 0.000 0.269 384 T C 1.813 176.467 174.700 -0.077 0.000 1.091 384 T CA 0.842 62.923 62.100 -0.032 0.000 1.128 384 T CB -0.278 68.591 68.868 0.001 0.000 0.891 384 T HN 0.278 nan 8.240 nan 0.000 0.492 385 A N 1.413 124.172 122.820 -0.102 0.000 2.123 385 A HA 0.200 4.520 4.320 0.001 0.000 0.214 385 A C 2.190 179.653 177.584 -0.202 0.000 1.152 385 A CA 0.431 52.396 52.037 -0.120 0.000 0.728 385 A CB -0.154 18.798 19.000 -0.079 0.000 0.814 385 A HN 0.483 nan 8.150 nan 0.000 0.464 386 N N -1.146 117.361 118.700 -0.322 0.000 2.297 386 N HA 0.055 4.795 4.740 0.001 0.000 0.208 386 N C 0.344 175.660 175.510 -0.322 0.000 1.176 386 N CA 0.237 53.049 53.050 -0.396 0.000 0.882 386 N CB 0.441 38.491 38.487 -0.728 0.000 1.134 386 N HN 0.278 nan 8.380 nan 0.000 0.489 387 S N 0.315 115.853 115.700 -0.271 0.000 2.565 387 S HA 0.182 4.652 4.470 0.001 0.000 0.276 387 S C 1.084 175.594 174.600 -0.150 0.000 1.326 387 S CA -0.284 57.795 58.200 -0.202 0.000 1.045 387 S CB 0.807 63.925 63.200 -0.137 0.000 0.918 387 S HN 0.113 nan 8.310 nan 0.000 0.505 388 S N 3.468 119.083 115.700 -0.143 0.000 2.603 388 S HA 0.167 4.637 4.470 0.001 0.000 0.220 388 S C 0.300 174.853 174.600 -0.078 0.000 0.967 388 S CA 0.349 58.482 58.200 -0.112 0.000 0.920 388 S CB -0.118 63.008 63.200 -0.122 0.000 0.773 388 S HN 0.623 nan 8.310 nan 0.000 0.529 389 K N 0.000 120.360 120.400 -0.067 0.000 2.780 389 K HA 0.000 4.320 4.320 0.001 0.000 0.191 389 K CA 0.000 56.263 56.287 -0.039 0.000 0.838 389 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543