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 1fy7_1_A DATA FIRST_RESID 162 DATA SEQUENCE ARVRNLNRII MGKYEIEPWY FSPYPIELTD EDFIYIDDFT LQYFGSKKQY DATA SEQUENCE ERYRKKCTLR HPPGNEIYRD DYVSFFEIDG RKQRTWCRNL CLLSKLFLDH DATA SEQUENCE KTLYYDVDPF LFYCMTRRDE LGHHLVGYFS KEKESADGYN VACILTLPQY DATA SEQUENCE QRMGYGKLLI EFSYELSKKE NKVGSPEKPL SDLGLLSYRA YWSDTLITLL DATA SEQUENCE VEHQKEITID EISSMTSMTT TDILHTAKTL NILRYYKGQH IIFLNEDILD DATA SEQUENCE RYNRLKAKKR RTIDPNRLIW KPP 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 162 A HA 0.000 nan 4.320 nan 0.000 0.244 162 A C 0.000 177.584 177.584 -0.000 0.000 1.274 162 A CA 0.000 52.038 52.037 0.001 0.000 0.836 162 A CB 0.000 19.000 19.000 0.000 0.000 0.831 163 R N 1.093 121.593 120.500 0.000 0.000 2.308 163 R HA 0.501 4.841 4.340 0.000 0.000 0.305 163 R C -0.695 175.602 176.300 -0.005 0.000 1.053 163 R CA -0.373 55.726 56.100 -0.001 0.000 0.957 163 R CB 1.637 31.938 30.300 0.002 0.000 1.022 163 R HN 0.387 nan 8.270 nan 0.000 0.461 164 V N 5.459 125.370 119.914 -0.006 0.000 2.289 164 V HA 0.248 4.369 4.120 0.000 0.000 0.272 164 V C 0.322 176.412 176.094 -0.006 0.000 1.026 164 V CA -0.672 61.624 62.300 -0.008 0.000 0.807 164 V CB 0.740 32.560 31.823 -0.006 0.000 1.044 164 V HN 0.595 nan 8.190 nan 0.000 0.443 165 R N 2.266 122.758 120.500 -0.013 0.000 2.528 165 R HA 0.377 4.717 4.340 0.000 0.000 0.271 165 R C -0.102 176.195 176.300 -0.005 0.000 1.056 165 R CA -0.545 55.548 56.100 -0.010 0.000 1.117 165 R CB 1.125 31.413 30.300 -0.020 0.000 1.085 165 R HN 0.608 nan 8.270 nan 0.000 0.530 166 N N 0.516 119.223 118.700 0.011 0.000 2.476 166 N HA 0.094 4.834 4.740 0.000 0.000 0.275 166 N C -1.027 174.481 175.510 -0.003 0.000 1.190 166 N CA -0.643 52.431 53.050 0.041 0.000 0.977 166 N CB 0.635 39.165 38.487 0.071 0.000 1.200 166 N HN 0.299 nan 8.380 nan 0.000 0.515 167 L N 2.689 123.898 121.223 -0.023 0.000 2.433 167 L HA 0.321 4.661 4.340 0.000 0.000 0.284 167 L C 0.227 177.059 176.870 -0.063 0.000 1.120 167 L CA 0.370 55.149 54.840 -0.102 0.000 0.879 167 L CB -0.727 41.205 42.059 -0.212 0.000 1.232 167 L HN 0.512 nan 8.230 nan 0.000 0.454 168 N N 4.878 123.558 118.700 -0.034 0.000 2.325 168 N HA 0.103 4.843 4.740 0.000 0.000 0.182 168 N C -0.384 175.123 175.510 -0.004 0.000 1.088 168 N CA 0.167 53.213 53.050 -0.006 0.000 0.879 168 N CB 0.300 38.795 38.487 0.014 0.000 0.983 168 N HN 0.651 nan 8.380 nan 0.000 0.471 169 R N 0.292 120.780 120.500 -0.021 0.000 2.604 169 R HA 0.415 4.755 4.340 0.000 0.000 0.261 169 R C -1.204 175.058 176.300 -0.063 0.000 1.080 169 R CA -0.723 55.363 56.100 -0.024 0.000 0.917 169 R CB 0.620 30.916 30.300 -0.008 0.000 1.252 169 R HN -0.049 nan 8.270 nan 0.000 0.456 170 I N -0.190 120.327 120.570 -0.088 0.000 2.493 170 I HA 0.588 4.758 4.170 0.000 0.000 0.298 170 I C -0.589 175.428 176.117 -0.167 0.000 0.998 170 I CA -1.363 59.852 61.300 -0.142 0.000 1.137 170 I CB 1.889 39.810 38.000 -0.132 0.000 1.310 170 I HN 0.537 nan 8.210 nan 0.000 0.445 171 I N 6.352 126.745 120.570 -0.295 0.000 2.328 171 I HA 0.379 4.549 4.170 0.000 0.000 0.287 171 I C -0.426 175.554 176.117 -0.229 0.000 1.012 171 I CA -0.234 60.851 61.300 -0.359 0.000 1.195 171 I CB 1.511 39.030 38.000 -0.801 0.000 1.350 171 I HN 0.606 nan 8.210 nan 0.000 0.464 172 M N 6.485 126.032 119.600 -0.088 0.000 2.018 172 M HA 0.484 4.964 4.480 0.000 0.000 0.311 172 M C 0.518 176.858 176.300 0.066 0.000 0.928 172 M CA 0.141 55.434 55.300 -0.012 0.000 0.911 172 M CB 0.852 33.458 32.600 0.010 0.000 1.447 172 M HN 0.839 nan 8.290 nan 0.000 0.407 173 G N 4.385 113.204 108.800 0.031 0.000 2.556 173 G HA2 -0.371 3.589 3.960 0.000 0.000 0.283 173 G HA3 -0.371 3.589 3.960 0.000 0.000 0.283 173 G C 0.247 175.121 174.900 -0.044 0.000 1.177 173 G CA 0.579 45.707 45.100 0.046 0.000 0.978 173 G HN 0.910 nan 8.290 nan 0.000 0.554 174 K N -0.005 120.278 120.400 -0.196 0.000 2.459 174 K HA 0.262 4.582 4.320 0.000 0.000 0.193 174 K C 0.258 176.620 176.600 -0.396 0.000 1.030 174 K CA 0.359 56.455 56.287 -0.319 0.000 1.026 174 K CB 0.100 32.341 32.500 -0.431 0.000 0.809 174 K HN 0.501 nan 8.250 nan 0.000 0.504 175 Y N 2.102 122.338 120.300 -0.107 0.000 2.308 175 Y HA 0.205 4.755 4.550 0.000 0.000 0.329 175 Y C -0.207 175.610 175.900 -0.139 0.000 1.111 175 Y CA -0.914 57.107 58.100 -0.132 0.000 1.179 175 Y CB 1.268 39.623 38.460 -0.175 0.000 1.201 175 Y HN 0.071 nan 8.280 nan 0.000 0.483 176 E N 4.329 124.543 120.200 0.023 0.000 2.149 176 E HA 0.434 4.784 4.350 0.000 0.000 0.255 176 E C -1.485 175.116 176.600 0.002 0.000 0.888 176 E CA -0.361 56.012 56.400 -0.044 0.000 0.742 176 E CB 0.421 30.072 29.700 -0.081 0.000 1.164 176 E HN 0.611 nan 8.360 nan 0.000 0.422 177 I N 3.455 124.028 120.570 0.006 0.000 2.359 177 I HA 0.209 4.379 4.170 0.000 0.000 0.294 177 I C 0.145 176.311 176.117 0.083 0.000 0.987 177 I CA -0.596 60.732 61.300 0.047 0.000 1.225 177 I CB 1.606 39.628 38.000 0.038 0.000 1.366 177 I HN 0.377 nan 8.210 nan 0.000 0.466 178 E N 7.179 127.459 120.200 0.133 0.000 2.167 178 E HA 0.306 4.656 4.350 0.000 0.000 0.284 178 E C -2.305 174.437 176.600 0.237 0.000 1.016 178 E CA -1.803 54.680 56.400 0.137 0.000 0.817 178 E CB 0.733 30.509 29.700 0.126 0.000 1.080 178 E HN 0.286 nan 8.360 nan 0.000 0.397 179 P HA -0.078 nan 4.420 nan 0.000 0.270 179 P C -0.164 177.249 177.300 0.187 0.000 1.223 179 P CA -0.100 62.955 63.100 -0.075 0.000 0.785 179 P CB 0.466 32.041 31.700 -0.208 0.000 0.923 180 W N -0.050 121.174 121.300 -0.127 0.000 2.683 180 W HA 0.191 4.851 4.660 0.000 0.000 0.267 180 W C 0.218 176.457 176.519 -0.467 0.000 1.243 180 W CA 0.625 57.841 57.345 -0.214 0.000 1.380 180 W CB -0.866 28.539 29.460 -0.092 0.000 1.063 180 W HN 0.330 nan 8.180 nan 0.000 0.599 181 Y N -1.918 118.454 120.300 0.121 0.000 2.638 181 Y HA 0.376 4.926 4.550 0.000 0.000 0.339 181 Y C -0.533 175.379 175.900 0.020 0.000 1.084 181 Y CA -2.284 55.870 58.100 0.090 0.000 1.068 181 Y CB 0.647 39.166 38.460 0.099 0.000 1.294 181 Y HN -0.353 nan 8.280 nan 0.000 0.480 182 F N 1.300 121.328 119.950 0.130 0.000 2.443 182 F HA 0.499 5.026 4.527 0.000 0.000 0.353 182 F C 0.189 175.975 175.800 -0.022 0.000 1.101 182 F CA 0.329 58.345 58.000 0.026 0.000 1.226 182 F CB 0.708 39.724 39.000 0.026 0.000 1.140 182 F HN 0.278 nan 8.300 nan 0.000 0.557 183 S N 6.403 121.586 115.700 -0.862 0.000 2.521 183 S HA 0.461 4.931 4.470 0.000 0.000 0.295 183 S C -2.389 171.643 174.600 -0.947 0.000 1.098 183 S CA -1.654 56.155 58.200 -0.653 0.000 0.999 183 S CB 1.539 64.471 63.200 -0.447 0.000 1.034 183 S HN 0.536 nan 8.310 nan 0.000 0.483 184 P HA 0.052 nan 4.420 nan 0.000 0.262 184 P C -0.754 176.240 177.300 -0.509 0.000 1.647 184 P CA -0.113 62.779 63.100 -0.346 0.000 0.865 184 P CB -0.900 30.773 31.700 -0.044 0.000 1.834 185 Y N 2.671 122.592 120.300 -0.631 0.000 2.632 185 Y HA 0.027 4.577 4.550 0.000 0.000 0.329 185 Y C -0.759 174.866 175.900 -0.459 0.000 1.174 185 Y CA -1.705 55.974 58.100 -0.701 0.000 1.469 185 Y CB -0.056 37.947 38.460 -0.762 0.000 1.242 185 Y HN 0.204 nan 8.280 nan 0.000 0.540 186 P HA 0.067 nan 4.420 nan 0.000 0.235 186 P C -0.704 176.571 177.300 -0.041 0.000 1.765 186 P CA 0.479 63.539 63.100 -0.067 0.000 1.034 186 P CB -0.715 31.006 31.700 0.036 0.000 1.984 187 I N -2.368 118.160 120.570 -0.069 0.000 2.846 187 I HA 0.627 4.797 4.170 0.000 0.000 0.307 187 I C -0.121 175.979 176.117 -0.028 0.000 1.053 187 I CA -1.845 59.427 61.300 -0.046 0.000 1.050 187 I CB 2.267 40.201 38.000 -0.110 0.000 1.239 187 I HN -0.155 nan 8.210 nan 0.000 0.439 188 E N 3.824 124.011 120.200 -0.020 0.000 2.354 188 E HA 0.342 4.692 4.350 0.000 0.000 0.269 188 E C -1.290 175.289 176.600 -0.036 0.000 1.036 188 E CA -0.399 55.991 56.400 -0.017 0.000 0.876 188 E CB 1.009 30.702 29.700 -0.011 0.000 1.009 188 E HN 0.615 nan 8.360 nan 0.000 0.416 189 L N 4.973 126.183 121.223 -0.022 0.000 2.319 189 L HA 0.335 4.675 4.340 0.000 0.000 0.280 189 L C 0.544 177.393 176.870 -0.035 0.000 1.099 189 L CA -0.239 54.585 54.840 -0.027 0.000 0.828 189 L CB 0.686 42.742 42.059 -0.004 0.000 1.150 189 L HN 0.799 nan 8.230 nan 0.000 0.442 190 T N -2.649 111.871 114.554 -0.056 0.000 2.645 190 T HA 0.242 4.592 4.350 0.000 0.000 0.273 190 T C 0.407 175.078 174.700 -0.048 0.000 0.960 190 T CA -0.470 61.599 62.100 -0.052 0.000 1.051 190 T CB 1.342 70.167 68.868 -0.072 0.000 1.366 190 T HN 0.572 nan 8.240 nan 0.000 0.536 191 D N -0.778 119.600 120.400 -0.037 0.000 2.349 191 D HA 0.083 4.723 4.640 0.000 0.000 0.224 191 D C 0.228 176.514 176.300 -0.022 0.000 1.029 191 D CA 0.102 54.091 54.000 -0.019 0.000 0.879 191 D CB -0.120 40.679 40.800 -0.001 0.000 0.906 191 D HN 0.718 nan 8.370 nan 0.000 0.528 192 E N 0.263 120.417 120.200 -0.076 0.000 2.222 192 E HA 0.265 4.615 4.350 0.000 0.000 0.267 192 E C -0.393 176.113 176.600 -0.156 0.000 0.963 192 E CA -0.634 55.697 56.400 -0.115 0.000 0.837 192 E CB 1.208 30.717 29.700 -0.319 0.000 1.183 192 E HN 0.089 nan 8.360 nan 0.000 0.403 193 D N 0.849 121.207 120.400 -0.071 0.000 2.623 193 D HA 0.113 4.754 4.640 0.000 0.000 0.252 193 D C -0.457 175.832 176.300 -0.018 0.000 1.294 193 D CA -0.377 53.593 54.000 -0.050 0.000 0.824 193 D CB -0.427 40.385 40.800 0.019 0.000 1.070 193 D HN 0.258 nan 8.370 nan 0.000 0.487 194 F N -0.109 119.787 119.950 -0.090 0.000 2.629 194 F HA 0.779 5.306 4.527 0.000 0.000 0.316 194 F C -1.115 174.597 175.800 -0.147 0.000 1.081 194 F CA -1.739 56.172 58.000 -0.149 0.000 0.954 194 F CB 1.398 40.294 39.000 -0.173 0.000 1.337 194 F HN -0.075 nan 8.300 nan 0.000 0.474 195 I N -0.753 119.815 120.570 -0.004 0.000 2.913 195 I HA 0.580 4.750 4.170 0.000 0.000 0.302 195 I C -2.221 173.896 176.117 -0.001 0.000 1.246 195 I CA -1.150 60.141 61.300 -0.013 0.000 1.010 195 I CB 2.494 40.364 38.000 -0.216 0.000 1.259 195 I HN 0.698 nan 8.210 nan 0.000 0.434 196 Y N 4.460 124.832 120.300 0.120 0.000 2.323 196 Y HA 0.601 5.151 4.550 0.000 0.000 0.331 196 Y C -0.014 175.921 175.900 0.057 0.000 1.092 196 Y CA -0.630 57.473 58.100 0.004 0.000 1.150 196 Y CB 1.624 40.021 38.460 -0.106 0.000 1.200 196 Y HN 0.292 nan 8.280 nan 0.000 0.472 197 I N 3.607 124.219 120.570 0.072 0.000 2.410 197 I HA 0.087 4.257 4.170 0.000 0.000 0.286 197 I C -0.210 175.988 176.117 0.135 0.000 1.009 197 I CA -0.949 60.416 61.300 0.108 0.000 1.111 197 I CB 1.295 39.309 38.000 0.023 0.000 1.262 197 I HN 0.662 nan 8.210 nan 0.000 0.443 198 D N 5.804 126.398 120.400 0.324 0.000 2.401 198 D HA -0.051 4.589 4.640 0.000 0.000 0.254 198 D C 0.593 177.017 176.300 0.206 0.000 1.192 198 D CA -0.002 54.249 54.000 0.419 0.000 0.885 198 D CB 1.493 42.629 40.800 0.561 0.000 1.147 198 D HN 0.534 nan 8.370 nan 0.000 0.478 199 D N 2.870 123.327 120.400 0.094 0.000 2.392 199 D HA -0.110 4.530 4.640 0.000 0.000 0.228 199 D C 1.026 177.232 176.300 -0.157 0.000 1.003 199 D CA 0.772 54.729 54.000 -0.072 0.000 0.917 199 D CB -0.283 40.423 40.800 -0.155 0.000 0.890 199 D HN 0.424 nan 8.370 nan 0.000 0.532 200 F N -0.047 120.030 119.950 0.211 0.000 2.532 200 F HA 0.071 4.598 4.527 0.000 0.000 0.278 200 F C 2.613 178.605 175.800 0.320 0.000 0.975 200 F CA 0.672 58.791 58.000 0.199 0.000 1.292 200 F CB -0.094 38.977 39.000 0.118 0.000 1.112 200 F HN 0.013 nan 8.300 nan 0.000 0.703 201 T N -2.153 112.681 114.554 0.466 0.000 3.054 201 T HA 0.041 4.391 4.350 0.000 0.000 0.259 201 T C 1.072 175.834 174.700 0.104 0.000 1.092 201 T CA 0.451 62.789 62.100 0.396 0.000 1.121 201 T CB 0.099 69.145 68.868 0.296 0.000 0.912 201 T HN 0.062 nan 8.240 nan 0.000 0.489 202 L N -0.410 120.841 121.223 0.046 0.000 4.884 202 L HA -0.123 4.217 4.340 0.000 0.000 0.430 202 L C 0.343 177.159 176.870 -0.090 0.000 1.087 202 L CA 0.651 55.411 54.840 -0.133 0.000 1.033 202 L CB -2.321 39.417 42.059 -0.534 0.000 2.030 202 L HN 0.548 nan 8.230 nan 0.000 0.762 203 Q N 0.550 120.313 119.800 -0.062 0.000 2.392 203 Q HA 0.392 4.732 4.340 0.000 0.000 0.262 203 Q C -0.327 175.432 176.000 -0.401 0.000 1.003 203 Q CA 0.207 55.802 55.803 -0.347 0.000 0.888 203 Q CB 0.615 29.128 28.738 -0.375 0.000 1.260 203 Q HN 0.338 nan 8.270 nan 0.000 0.435 204 Y N 1.093 121.096 120.300 -0.496 0.000 2.361 204 Y HA 0.764 5.314 4.550 0.000 0.000 0.332 204 Y C -1.029 174.417 175.900 -0.758 0.000 1.101 204 Y CA -1.357 56.495 58.100 -0.413 0.000 1.137 204 Y CB 0.874 39.192 38.460 -0.236 0.000 1.207 204 Y HN 0.364 nan 8.280 nan 0.000 0.463 205 F N 0.305 120.346 119.950 0.151 0.000 2.569 205 F HA 0.562 5.089 4.527 0.000 0.000 0.312 205 F C 0.916 176.813 175.800 0.162 0.000 1.109 205 F CA -1.108 56.964 58.000 0.120 0.000 0.919 205 F CB 2.538 41.617 39.000 0.132 0.000 1.211 205 F HN 0.800 nan 8.300 nan 0.000 0.446 206 G N 0.403 109.352 108.800 0.248 0.000 2.623 206 G HA2 0.146 4.106 3.960 0.000 0.000 0.214 206 G HA3 0.146 4.106 3.960 0.000 0.000 0.214 206 G C 0.101 175.107 174.900 0.176 0.000 1.138 206 G CA 0.553 45.714 45.100 0.102 0.000 0.794 206 G HN 0.561 nan 8.290 nan 0.000 0.535 207 S N -1.152 114.711 115.700 0.271 0.000 2.526 207 S HA 0.458 4.928 4.470 0.000 0.000 0.293 207 S C 0.674 175.342 174.600 0.115 0.000 1.092 207 S CA -0.616 57.732 58.200 0.247 0.000 0.980 207 S CB 2.674 65.960 63.200 0.145 0.000 1.048 207 S HN 0.103 nan 8.310 nan 0.000 0.483 208 K N 2.485 122.890 120.400 0.008 0.000 2.063 208 K HA -0.184 4.136 4.320 0.000 0.000 0.208 208 K C 2.027 178.483 176.600 -0.239 0.000 1.048 208 K CA 1.851 57.850 56.287 -0.480 0.000 0.928 208 K CB -0.288 32.062 32.500 -0.250 0.000 0.713 208 K HN 0.786 nan 8.250 nan 0.000 0.442 209 K N 0.175 120.523 120.400 -0.087 0.000 2.032 209 K HA -0.228 4.092 4.320 0.000 0.000 0.209 209 K C 2.060 178.610 176.600 -0.083 0.000 1.048 209 K CA 1.297 57.544 56.287 -0.067 0.000 0.927 209 K CB -0.395 32.099 32.500 -0.010 0.000 0.712 209 K HN 0.202 nan 8.250 nan 0.000 0.441 210 Q N 0.321 120.101 119.800 -0.034 0.000 2.050 210 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 210 Q C 2.153 177.960 176.000 -0.321 0.000 0.980 210 Q CA 1.705 57.507 55.803 -0.001 0.000 0.840 210 Q CB -0.466 28.374 28.738 0.171 0.000 0.898 210 Q HN 0.523 nan 8.270 nan 0.000 0.424 211 Y N 2.236 122.121 120.300 -0.691 0.000 2.114 211 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 211 Y C 1.979 177.513 175.900 -0.610 0.000 1.165 211 Y CA 1.842 59.258 58.100 -1.141 0.000 1.148 211 Y CB -0.172 37.826 38.460 -0.769 0.000 0.972 211 Y HN 0.098 nan 8.280 nan 0.000 0.504 212 E N 0.250 120.083 120.200 -0.613 0.000 2.058 212 E HA -0.246 4.104 4.350 0.000 0.000 0.194 212 E C 2.334 178.711 176.600 -0.372 0.000 0.997 212 E CA 1.121 57.211 56.400 -0.516 0.000 0.801 212 E CB -0.501 29.041 29.700 -0.263 0.000 0.746 212 E HN 0.380 nan 8.360 nan 0.000 0.450 213 R N 0.468 120.824 120.500 -0.240 0.000 2.103 213 R HA -0.178 4.162 4.340 0.000 0.000 0.242 213 R C 2.054 178.227 176.300 -0.212 0.000 1.142 213 R CA 1.433 57.435 56.100 -0.164 0.000 0.960 213 R CB -0.451 29.817 30.300 -0.054 0.000 0.858 213 R HN 0.275 nan 8.270 nan 0.000 0.439 214 Y N -0.391 119.714 120.300 -0.325 0.000 2.420 214 Y HA -0.003 4.547 4.550 0.000 0.000 0.292 214 Y C 2.389 178.146 175.900 -0.238 0.000 1.119 214 Y CA 0.871 58.843 58.100 -0.214 0.000 1.229 214 Y CB -0.186 38.215 38.460 -0.098 0.000 1.026 214 Y HN -0.007 nan 8.280 nan 0.000 0.554 215 R N 1.254 121.575 120.500 -0.297 0.000 2.120 215 R HA -0.110 4.230 4.340 0.000 0.000 0.234 215 R C 1.659 177.860 176.300 -0.165 0.000 1.123 215 R CA 1.517 57.437 56.100 -0.300 0.000 0.975 215 R CB -0.218 29.703 30.300 -0.632 0.000 0.866 215 R HN 0.197 nan 8.270 nan 0.000 0.446 216 K N 0.371 120.663 120.400 -0.180 0.000 2.211 216 K HA -0.052 4.268 4.320 0.000 0.000 0.203 216 K C 0.293 176.826 176.600 -0.112 0.000 1.050 216 K CA 0.852 57.059 56.287 -0.134 0.000 0.945 216 K CB -0.046 32.370 32.500 -0.140 0.000 0.732 216 K HN 0.152 nan 8.250 nan 0.000 0.451 217 K N 0.838 121.166 120.400 -0.119 0.000 2.455 217 K HA -0.052 4.268 4.320 0.000 0.000 0.269 217 K C -0.049 176.503 176.600 -0.081 0.000 0.972 217 K CA -0.318 55.907 56.287 -0.104 0.000 0.938 217 K CB 0.467 32.908 32.500 -0.098 0.000 0.931 217 K HN 0.063 nan 8.250 nan 0.000 0.507 218 C N 2.903 122.154 119.300 -0.081 0.000 2.464 218 C HA 0.314 4.774 4.460 0.000 0.000 0.370 218 C C 0.337 175.270 174.990 -0.095 0.000 1.267 218 C CA 0.196 59.161 59.018 -0.088 0.000 1.781 218 C CB -1.216 26.476 27.740 -0.080 0.000 2.431 218 C HN 0.764 nan 8.230 nan 0.000 0.556 219 T N 5.542 120.017 114.554 -0.132 0.000 2.889 219 T HA 0.518 4.868 4.350 0.000 0.000 0.315 219 T C -0.843 173.690 174.700 -0.279 0.000 1.291 219 T CA -0.767 61.234 62.100 -0.165 0.000 1.028 219 T CB 0.752 69.556 68.868 -0.107 0.000 1.235 219 T HN 0.437 nan 8.240 nan 0.000 0.491 220 L N 2.302 123.325 121.223 -0.334 0.000 2.467 220 L HA 0.447 4.787 4.340 0.000 0.000 0.270 220 L C 1.421 177.898 176.870 -0.656 0.000 1.205 220 L CA 0.538 55.082 54.840 -0.493 0.000 0.828 220 L CB 0.217 41.891 42.059 -0.643 0.000 1.101 220 L HN 0.719 nan 8.230 nan 0.000 0.479 221 R N 3.213 123.291 120.500 -0.704 0.000 3.534 221 R HA 0.251 4.591 4.340 0.000 0.000 0.312 221 R C -0.872 175.223 176.300 -0.342 0.000 1.419 221 R CA -0.106 55.423 56.100 -0.952 0.000 1.262 221 R CB -0.496 29.318 30.300 -0.809 0.000 1.437 221 R HN 0.769 nan 8.270 nan 0.000 0.627 222 H N -2.957 115.902 119.070 -0.352 0.000 2.969 222 H HA 0.261 4.817 4.556 0.000 0.000 0.304 222 H C -3.224 171.668 175.328 -0.727 0.000 1.400 222 H CA -2.309 53.407 56.048 -0.553 0.000 1.182 222 H CB 0.773 29.879 29.762 -1.094 0.000 1.865 222 H HN -0.171 nan 8.280 nan 0.000 0.512 223 P HA 0.028 nan 4.420 nan 0.000 0.265 223 P C -2.303 174.454 177.300 -0.904 0.000 1.187 223 P CA -0.718 61.792 63.100 -0.982 0.000 0.766 223 P CB 0.144 31.346 31.700 -0.830 0.000 0.820 224 P HA 0.138 nan 4.420 nan 0.000 0.237 224 P C -0.031 177.052 177.300 -0.362 0.000 1.788 224 P CA 0.538 63.258 63.100 -0.634 0.000 1.061 224 P CB -0.082 31.200 31.700 -0.696 0.000 1.967 225 G N 1.796 110.506 108.800 -0.151 0.000 2.606 225 G HA2 0.208 4.168 3.960 0.000 0.000 0.300 225 G HA3 0.208 4.168 3.960 0.000 0.000 0.300 225 G C -1.250 173.767 174.900 0.194 0.000 1.360 225 G CA -0.648 44.464 45.100 0.021 0.000 0.783 225 G HN 0.116 nan 8.290 nan 0.000 0.484 226 N N 1.064 119.855 118.700 0.153 0.000 2.497 226 N HA 0.146 4.887 4.740 0.000 0.000 0.271 226 N C -0.352 175.203 175.510 0.076 0.000 1.142 226 N CA -0.005 53.127 53.050 0.135 0.000 0.965 226 N CB 2.015 40.580 38.487 0.130 0.000 1.077 226 N HN 0.633 nan 8.380 nan 0.000 0.462 227 E N 3.107 123.264 120.200 -0.071 0.000 1.932 227 E HA 0.054 4.404 4.350 0.000 0.000 0.275 227 E C 1.056 177.586 176.600 -0.117 0.000 1.159 227 E CA -0.220 55.930 56.400 -0.416 0.000 0.905 227 E CB -0.035 29.328 29.700 -0.560 0.000 1.059 227 E HN 0.606 nan 8.360 nan 0.000 0.400 228 I N 2.063 122.648 120.570 0.026 0.000 3.793 228 I HA 0.218 4.388 4.170 0.000 0.000 0.315 228 I C -0.342 175.939 176.117 0.274 0.000 1.275 228 I CA -0.167 61.254 61.300 0.201 0.000 1.214 228 I CB 0.076 38.278 38.000 0.336 0.000 1.018 228 I HN 0.303 nan 8.210 nan 0.000 0.439 229 Y N 1.672 122.009 120.300 0.061 0.000 2.442 229 Y HA 0.610 5.160 4.550 0.000 0.000 0.330 229 Y C -1.101 174.815 175.900 0.028 0.000 1.100 229 Y CA -1.091 57.085 58.100 0.127 0.000 1.034 229 Y CB 1.293 39.923 38.460 0.282 0.000 1.285 229 Y HN 0.071 nan 8.280 nan 0.000 0.440 230 R N 5.043 125.275 120.500 -0.447 0.000 2.585 230 R HA 0.291 4.631 4.340 0.000 0.000 0.288 230 R C -2.081 174.025 176.300 -0.325 0.000 1.194 230 R CA -0.405 55.547 56.100 -0.246 0.000 1.006 230 R CB 0.801 31.013 30.300 -0.148 0.000 1.229 230 R HN 0.891 nan 8.270 nan 0.000 0.412 231 D N 1.603 121.918 120.400 -0.142 0.000 2.654 231 D HA 0.107 4.747 4.640 0.000 0.000 0.255 231 D C 0.564 176.899 176.300 0.058 0.000 1.101 231 D CA -0.572 53.404 54.000 -0.041 0.000 1.116 231 D CB 0.582 41.429 40.800 0.078 0.000 1.348 231 D HN 0.451 nan 8.370 nan 0.000 0.609 232 D N -1.480 118.973 120.400 0.089 0.000 2.350 232 D HA -0.194 4.446 4.640 0.000 0.000 0.216 232 D C 0.952 177.360 176.300 0.180 0.000 0.968 232 D CA 0.772 54.831 54.000 0.100 0.000 0.894 232 D CB -0.137 40.715 40.800 0.087 0.000 0.909 232 D HN 0.372 nan 8.370 nan 0.000 0.520 233 Y N 1.405 121.739 120.300 0.057 0.000 2.506 233 Y HA 0.164 4.714 4.550 0.000 0.000 0.287 233 Y C 0.874 176.786 175.900 0.021 0.000 1.147 233 Y CA 0.515 58.649 58.100 0.056 0.000 1.241 233 Y CB 0.513 39.031 38.460 0.096 0.000 1.279 233 Y HN -0.067 nan 8.280 nan 0.000 0.527 234 V N -2.453 117.516 119.914 0.091 0.000 3.181 234 V HA 0.804 4.924 4.120 0.000 0.000 0.308 234 V C -0.672 175.457 176.094 0.058 0.000 1.214 234 V CA -0.909 61.342 62.300 -0.082 0.000 1.053 234 V CB 1.570 33.269 31.823 -0.207 0.000 1.069 234 V HN -0.051 nan 8.190 nan 0.000 0.441 235 S N 0.393 116.052 115.700 -0.069 0.000 2.570 235 S HA 0.882 5.352 4.470 0.000 0.000 0.286 235 S C -1.427 172.989 174.600 -0.305 0.000 1.099 235 S CA -0.256 57.909 58.200 -0.059 0.000 0.913 235 S CB 1.589 64.747 63.200 -0.071 0.000 1.085 235 S HN 0.629 nan 8.310 nan 0.000 0.480 236 F N 1.651 121.402 119.950 -0.331 0.000 2.507 236 F HA 0.607 5.134 4.527 0.000 0.000 0.325 236 F C -0.920 174.606 175.800 -0.457 0.000 1.116 236 F CA -0.645 57.119 58.000 -0.393 0.000 0.930 236 F CB 1.180 39.706 39.000 -0.790 0.000 1.146 236 F HN 0.419 nan 8.300 nan 0.000 0.447 237 F N 1.568 121.533 119.950 0.025 0.000 2.444 237 F HA 0.335 4.862 4.527 0.000 0.000 0.342 237 F C 0.109 175.890 175.800 -0.032 0.000 1.121 237 F CA -0.954 57.032 58.000 -0.023 0.000 0.997 237 F CB 1.566 40.485 39.000 -0.135 0.000 1.130 237 F HN 0.375 nan 8.300 nan 0.000 0.454 238 E N 4.817 125.079 120.200 0.103 0.000 2.115 238 E HA 0.511 4.861 4.350 0.000 0.000 0.282 238 E C -1.193 175.367 176.600 -0.068 0.000 0.987 238 E CA -0.288 56.030 56.400 -0.137 0.000 0.797 238 E CB 0.726 30.439 29.700 0.022 0.000 1.086 238 E HN 0.593 nan 8.360 nan 0.000 0.397 239 I N 3.655 124.158 120.570 -0.113 0.000 2.436 239 I HA 0.172 4.342 4.170 0.000 0.000 0.289 239 I C -0.365 175.810 176.117 0.098 0.000 1.010 239 I CA -0.992 60.308 61.300 -0.000 0.000 1.098 239 I CB 1.730 39.722 38.000 -0.012 0.000 1.266 239 I HN 0.474 nan 8.210 nan 0.000 0.434 240 D N 4.899 125.357 120.400 0.098 0.000 2.316 240 D HA 0.159 4.799 4.640 0.000 0.000 0.245 240 D C 1.233 177.645 176.300 0.188 0.000 1.171 240 D CA -0.054 54.033 54.000 0.145 0.000 0.856 240 D CB 1.917 42.777 40.800 0.100 0.000 1.090 240 D HN 0.735 nan 8.370 nan 0.000 0.476 241 G N 4.640 113.640 108.800 0.333 0.000 2.503 241 G HA2 -0.348 3.612 3.960 0.000 0.000 0.221 241 G HA3 -0.348 3.612 3.960 0.000 0.000 0.221 241 G C 1.462 176.456 174.900 0.157 0.000 1.131 241 G CA 1.240 46.538 45.100 0.330 0.000 0.756 241 G HN 0.658 nan 8.290 nan 0.000 0.572 242 R N 0.257 120.836 120.500 0.133 0.000 2.152 242 R HA 0.126 4.466 4.340 0.000 0.000 0.232 242 R C 2.114 178.442 176.300 0.047 0.000 1.117 242 R CA 1.446 57.590 56.100 0.073 0.000 0.981 242 R CB -0.294 30.045 30.300 0.065 0.000 0.870 242 R HN 0.244 nan 8.270 nan 0.000 0.451 243 K N -0.066 120.365 120.400 0.051 0.000 2.361 243 K HA 0.087 4.407 4.320 0.000 0.000 0.196 243 K C 0.370 176.977 176.600 0.010 0.000 1.039 243 K CA 0.419 56.722 56.287 0.027 0.000 1.001 243 K CB 0.529 33.045 32.500 0.028 0.000 0.795 243 K HN 0.115 nan 8.250 nan 0.000 0.495 244 Q N 0.272 120.082 119.800 0.017 0.000 2.805 244 Q HA 0.198 4.538 4.340 0.000 0.000 0.360 244 Q C 0.184 176.192 176.000 0.014 0.000 0.832 244 Q CA -0.043 55.765 55.803 0.009 0.000 1.020 244 Q CB 1.012 29.741 28.738 -0.015 0.000 1.444 244 Q HN 0.137 nan 8.270 nan 0.000 0.391 245 R N -0.290 120.203 120.500 -0.013 0.000 2.094 245 R HA -0.142 4.198 4.340 0.000 0.000 0.239 245 R C 1.699 177.944 176.300 -0.091 0.000 1.137 245 R CA 2.250 58.309 56.100 -0.068 0.000 0.943 245 R CB -0.149 30.092 30.300 -0.098 0.000 0.850 245 R HN 0.216 nan 8.270 nan 0.000 0.433 246 T N -0.086 114.441 114.554 -0.044 0.000 2.652 246 T HA -0.222 4.128 4.350 0.000 0.000 0.267 246 T C 1.285 175.968 174.700 -0.029 0.000 1.039 246 T CA 1.549 63.629 62.100 -0.034 0.000 1.153 246 T CB -0.406 68.463 68.868 0.001 0.000 0.863 246 T HN 0.452 nan 8.240 nan 0.000 0.428 247 W N 0.909 122.117 121.300 -0.154 0.000 2.335 247 W HA -0.194 4.466 4.660 0.000 0.000 0.311 247 W C 2.543 178.895 176.519 -0.279 0.000 1.213 247 W CA 0.727 57.962 57.345 -0.183 0.000 1.274 247 W CB -0.741 28.613 29.460 -0.177 0.000 1.148 247 W HN 0.221 nan 8.180 nan 0.000 0.498 248 C N -0.010 119.225 119.300 -0.107 0.000 2.422 248 C HA -0.113 4.347 4.460 0.000 0.000 0.279 248 C C 2.610 177.319 174.990 -0.470 0.000 1.305 248 C CA 1.103 59.814 59.018 -0.512 0.000 1.757 248 C CB -1.386 25.978 27.740 -0.627 0.000 1.962 248 C HN 0.324 nan 8.230 nan 0.000 0.499 249 R N 0.982 121.327 120.500 -0.259 0.000 2.092 249 R HA -0.075 4.265 4.340 0.000 0.000 0.231 249 R C 1.933 178.132 176.300 -0.168 0.000 1.119 249 R CA 1.247 57.279 56.100 -0.113 0.000 0.970 249 R CB -0.289 29.985 30.300 -0.044 0.000 0.864 249 R HN 0.564 nan 8.270 nan 0.000 0.440 250 N N 0.926 119.466 118.700 -0.265 0.000 2.166 250 N HA -0.159 4.581 4.740 0.000 0.000 0.186 250 N C 1.724 176.968 175.510 -0.444 0.000 1.019 250 N CA 0.840 53.710 53.050 -0.300 0.000 0.856 250 N CB -0.172 38.119 38.487 -0.326 0.000 0.993 250 N HN 0.207 nan 8.380 nan 0.000 0.426 251 L N 0.392 121.219 121.223 -0.660 0.000 2.046 251 L HA -0.157 4.183 4.340 0.000 0.000 0.208 251 L C 1.816 178.409 176.870 -0.462 0.000 1.077 251 L CA 1.265 55.678 54.840 -0.713 0.000 0.747 251 L CB -0.276 41.174 42.059 -1.015 0.000 0.896 251 L HN 0.204 nan 8.230 nan 0.000 0.432 252 C N -0.230 118.846 119.300 -0.373 0.000 2.440 252 C HA -0.142 4.318 4.460 0.000 0.000 0.278 252 C C 2.717 177.558 174.990 -0.248 0.000 1.295 252 C CA 0.315 59.218 59.018 -0.191 0.000 1.738 252 C CB -0.832 26.873 27.740 -0.058 0.000 1.987 252 C HN 0.491 nan 8.230 nan 0.000 0.492 253 L N 0.156 121.119 121.223 -0.433 0.000 2.056 253 L HA -0.144 4.196 4.340 0.000 0.000 0.207 253 L C 2.549 179.106 176.870 -0.523 0.000 1.078 253 L CA 1.062 55.432 54.840 -0.783 0.000 0.749 253 L CB -0.631 40.603 42.059 -1.375 0.000 0.901 253 L HN 0.323 nan 8.230 nan 0.000 0.433 254 L N -0.961 120.103 121.223 -0.265 0.000 2.046 254 L HA -0.190 4.150 4.340 0.000 0.000 0.208 254 L C 2.682 179.553 176.870 0.002 0.000 1.077 254 L CA 1.930 56.752 54.840 -0.031 0.000 0.747 254 L CB -0.589 41.457 42.059 -0.021 0.000 0.896 254 L HN 0.137 nan 8.230 nan 0.000 0.432 255 S N -0.543 115.154 115.700 -0.004 0.000 2.356 255 S HA -0.264 4.206 4.470 0.000 0.000 0.223 255 S C 2.138 176.753 174.600 0.025 0.000 1.032 255 S CA 1.602 59.883 58.200 0.136 0.000 1.005 255 S CB -0.397 62.936 63.200 0.221 0.000 0.867 255 S HN 0.498 nan 8.310 nan 0.000 0.449 256 K N 1.219 121.555 120.400 -0.105 0.000 2.281 256 K HA 0.054 4.374 4.320 0.000 0.000 0.203 256 K C 1.687 178.155 176.600 -0.220 0.000 1.046 256 K CA 1.134 57.328 56.287 -0.154 0.000 0.938 256 K CB -0.619 31.759 32.500 -0.203 0.000 0.737 256 K HN 0.479 nan 8.250 nan 0.000 0.458 257 L N -0.495 120.479 121.223 -0.415 0.000 2.362 257 L HA -0.048 4.292 4.340 0.000 0.000 0.219 257 L C 0.687 176.972 176.870 -0.975 0.000 1.134 257 L CA 0.754 55.144 54.840 -0.750 0.000 0.807 257 L CB -0.127 41.235 42.059 -1.161 0.000 0.927 257 L HN 0.129 nan 8.230 nan 0.000 0.447 258 F N -1.042 118.873 119.950 -0.058 0.000 2.735 258 F HA 0.353 4.880 4.527 0.000 0.000 0.308 258 F C 0.096 175.986 175.800 0.150 0.000 1.112 258 F CA -0.313 57.605 58.000 -0.136 0.000 1.235 258 F CB 0.365 38.927 39.000 -0.729 0.000 1.027 258 F HN -0.212 nan 8.300 nan 0.000 0.528 259 L N 0.029 121.300 121.223 0.079 0.000 2.386 259 L HA 0.362 4.702 4.340 0.000 0.000 0.271 259 L C 0.655 177.075 176.870 -0.750 0.000 0.993 259 L CA -0.587 54.154 54.840 -0.166 0.000 0.819 259 L CB 2.021 44.044 42.059 -0.060 0.000 1.294 259 L HN -0.175 nan 8.230 nan 0.000 0.414 260 D N 0.496 120.319 120.400 -0.960 0.000 2.144 260 D HA -0.142 4.498 4.640 0.000 0.000 0.200 260 D C 0.246 176.384 176.300 -0.270 0.000 0.978 260 D CA 1.556 54.985 54.000 -0.953 0.000 0.833 260 D CB 0.315 40.882 40.800 -0.389 0.000 0.961 260 D HN 0.613 nan 8.370 nan 0.000 0.470 261 H N -1.513 117.425 119.070 -0.221 0.000 2.930 261 H HA 0.528 5.084 4.556 0.000 0.000 0.371 261 H C -1.420 173.876 175.328 -0.053 0.000 1.169 261 H CA -1.030 54.964 56.048 -0.090 0.000 1.157 261 H CB 1.329 31.066 29.762 -0.042 0.000 1.789 261 H HN -0.173 nan 8.280 nan 0.000 0.547 262 K N 3.029 123.046 120.400 -0.637 0.000 2.557 262 K HA 0.228 4.548 4.320 0.000 0.000 0.261 262 K C -0.990 175.345 176.600 -0.442 0.000 0.932 262 K CA -0.726 55.355 56.287 -0.344 0.000 0.829 262 K CB 2.444 34.862 32.500 -0.137 0.000 1.358 262 K HN 0.717 nan 8.250 nan 0.000 0.430 263 T N 2.075 116.540 114.554 -0.149 0.000 2.855 263 T HA 0.015 4.365 4.350 0.000 0.000 0.322 263 T C 0.228 174.926 174.700 -0.004 0.000 1.088 263 T CA -0.318 61.776 62.100 -0.010 0.000 1.104 263 T CB 0.118 69.088 68.868 0.169 0.000 0.996 263 T HN 0.504 nan 8.240 nan 0.000 0.549 264 L N 6.457 127.700 121.223 0.033 0.000 2.806 264 L HA -0.019 4.321 4.340 0.000 0.000 0.282 264 L C 1.043 177.930 176.870 0.028 0.000 1.166 264 L CA 0.485 55.341 54.840 0.027 0.000 0.969 264 L CB -0.585 41.485 42.059 0.018 0.000 1.304 264 L HN 0.833 nan 8.230 nan 0.000 0.474 265 Y N 4.292 124.588 120.300 -0.007 0.000 2.315 265 Y HA -0.263 4.287 4.550 0.000 0.000 0.288 265 Y C 1.659 177.571 175.900 0.021 0.000 1.154 265 Y CA 1.585 59.662 58.100 -0.038 0.000 1.229 265 Y CB -1.079 37.305 38.460 -0.126 0.000 0.980 265 Y HN 0.708 nan 8.280 nan 0.000 0.540 266 Y N 1.584 121.360 120.300 -0.873 0.000 2.293 266 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 266 Y C 0.297 176.083 175.900 -0.191 0.000 1.137 266 Y CA 1.220 58.938 58.100 -0.636 0.000 1.202 266 Y CB -0.195 37.853 38.460 -0.686 0.000 0.990 266 Y HN 0.112 nan 8.280 nan 0.000 0.537 267 D N 0.170 120.574 120.400 0.006 0.000 2.468 267 D HA 0.112 4.752 4.640 0.000 0.000 0.218 267 D C 1.061 177.481 176.300 0.199 0.000 1.155 267 D CA 0.230 54.281 54.000 0.085 0.000 0.924 267 D CB 0.919 41.801 40.800 0.137 0.000 1.029 267 D HN 0.227 nan 8.370 nan 0.000 0.515 268 V N -1.092 118.919 119.914 0.162 0.000 3.644 268 V HA 0.019 4.139 4.120 0.000 0.000 0.267 268 V C 1.210 177.551 176.094 0.412 0.000 1.277 268 V CA 0.191 62.720 62.300 0.380 0.000 1.096 268 V CB 0.115 32.081 31.823 0.238 0.000 0.828 268 V HN 0.016 nan 8.190 nan 0.000 0.446 269 D N 2.279 122.806 120.400 0.211 0.000 2.149 269 D HA -0.100 4.540 4.640 0.000 0.000 0.194 269 D C -0.472 175.887 176.300 0.098 0.000 1.001 269 D CA 2.179 56.262 54.000 0.139 0.000 0.849 269 D CB -1.576 39.267 40.800 0.071 0.000 0.939 269 D HN 0.452 nan 8.370 nan 0.000 0.449 270 P HA 0.019 nan 4.420 nan 0.000 0.242 270 P C -0.300 176.734 177.300 -0.442 0.000 1.197 270 P CA 0.544 63.481 63.100 -0.271 0.000 0.765 270 P CB 0.037 31.451 31.700 -0.475 0.000 0.936 271 F N -1.289 118.685 119.950 0.040 0.000 2.556 271 F HA 0.456 4.983 4.527 0.000 0.000 0.327 271 F C 0.367 176.122 175.800 -0.074 0.000 1.059 271 F CA -1.210 56.731 58.000 -0.100 0.000 0.953 271 F CB 1.041 39.784 39.000 -0.429 0.000 1.227 271 F HN -0.427 nan 8.300 nan 0.000 0.478 272 L N 1.985 123.245 121.223 0.063 0.000 2.341 272 L HA 0.518 4.858 4.340 0.000 0.000 0.278 272 L C -1.365 175.392 176.870 -0.188 0.000 1.005 272 L CA -0.561 54.297 54.840 0.029 0.000 0.818 272 L CB 1.451 43.580 42.059 0.116 0.000 1.259 272 L HN 0.434 nan 8.230 nan 0.000 0.418 273 F N 2.021 121.889 119.950 -0.136 0.000 2.444 273 F HA 0.418 4.945 4.527 0.000 0.000 0.342 273 F C -0.598 174.963 175.800 -0.397 0.000 1.121 273 F CA -0.588 57.356 58.000 -0.092 0.000 0.997 273 F CB 1.149 40.163 39.000 0.022 0.000 1.130 273 F HN 0.187 nan 8.300 nan 0.000 0.454 274 Y N 2.201 122.460 120.300 -0.068 0.000 2.478 274 Y HA 0.433 4.983 4.550 0.000 0.000 0.329 274 Y C -0.293 175.599 175.900 -0.013 0.000 0.967 274 Y CA -0.946 57.041 58.100 -0.189 0.000 1.255 274 Y CB 0.979 39.001 38.460 -0.729 0.000 1.103 274 Y HN 0.482 nan 8.280 nan 0.000 0.497 275 C N 5.000 124.423 119.300 0.204 0.000 2.295 275 C HA 0.537 4.997 4.460 0.000 0.000 0.331 275 C C 0.368 175.363 174.990 0.008 0.000 1.280 275 C CA -1.065 58.071 59.018 0.197 0.000 1.746 275 C CB -0.112 27.772 27.740 0.240 0.000 2.328 275 C HN 0.852 nan 8.230 nan 0.000 0.521 276 M N 4.060 123.529 119.600 -0.218 0.000 2.300 276 M HA 0.479 4.959 4.480 0.000 0.000 0.348 276 M C 0.146 176.239 176.300 -0.344 0.000 1.151 276 M CA 0.315 55.221 55.300 -0.657 0.000 1.046 276 M CB 1.194 33.201 32.600 -0.989 0.000 1.647 276 M HN 0.931 nan 8.290 nan 0.000 0.451 277 T N 2.197 116.590 114.554 -0.268 0.000 2.908 277 T HA 0.612 4.962 4.350 0.000 0.000 0.290 277 T C -0.551 173.989 174.700 -0.265 0.000 1.034 277 T CA -1.081 60.943 62.100 -0.127 0.000 1.010 277 T CB 1.805 70.817 68.868 0.241 0.000 1.068 277 T HN 0.694 nan 8.240 nan 0.000 0.481 278 R N 1.490 121.801 120.500 -0.315 0.000 2.393 278 R HA 0.458 4.798 4.340 0.000 0.000 0.310 278 R C -0.236 175.951 176.300 -0.188 0.000 0.968 278 R CA -0.723 55.145 56.100 -0.386 0.000 0.867 278 R CB 1.699 31.685 30.300 -0.523 0.000 1.124 278 R HN 0.646 nan 8.270 nan 0.000 0.450 279 R N 1.821 122.195 120.500 -0.209 0.000 2.346 279 R HA 0.319 4.659 4.340 0.000 0.000 0.311 279 R C -0.610 175.651 176.300 -0.065 0.000 0.983 279 R CA -0.693 55.278 56.100 -0.216 0.000 0.880 279 R CB 1.249 31.351 30.300 -0.329 0.000 1.100 279 R HN 0.486 nan 8.270 nan 0.000 0.453 280 D N 0.565 120.971 120.400 0.010 0.000 2.689 280 D HA 0.022 4.662 4.640 0.000 0.000 0.255 280 D C 0.976 177.312 176.300 0.060 0.000 1.113 280 D CA -0.471 53.584 54.000 0.092 0.000 1.115 280 D CB 0.806 41.745 40.800 0.233 0.000 1.334 280 D HN 0.499 nan 8.370 nan 0.000 0.621 281 E N 0.172 120.420 120.200 0.081 0.000 2.418 281 E HA -0.099 4.251 4.350 0.000 0.000 0.197 281 E C 1.153 177.800 176.600 0.078 0.000 1.026 281 E CA 0.736 57.172 56.400 0.061 0.000 0.862 281 E CB -0.054 29.681 29.700 0.059 0.000 0.799 281 E HN 0.167 nan 8.360 nan 0.000 0.518 282 L N 0.167 121.471 121.223 0.136 0.000 2.607 282 L HA 0.316 4.656 4.340 0.000 0.000 0.228 282 L C 1.191 178.112 176.870 0.084 0.000 1.123 282 L CA 0.882 55.825 54.840 0.171 0.000 0.890 282 L CB 0.218 42.467 42.059 0.317 0.000 1.103 282 L HN 0.390 nan 8.230 nan 0.000 0.468 283 G N -1.546 107.242 108.800 -0.021 0.000 2.451 283 G HA2 -0.207 3.753 3.960 0.000 0.000 0.208 283 G HA3 -0.207 3.753 3.960 0.000 0.000 0.208 283 G C -0.667 174.020 174.900 -0.356 0.000 1.248 283 G CA -0.613 44.413 45.100 -0.122 0.000 0.989 283 G HN 0.238 nan 8.290 nan 0.000 0.559 284 H N 1.045 119.993 119.070 -0.204 0.000 2.582 284 H HA 0.662 5.218 4.556 0.000 0.000 0.345 284 H C 0.020 175.093 175.328 -0.425 0.000 1.104 284 H CA 0.202 56.133 56.048 -0.194 0.000 1.390 284 H CB 0.846 30.634 29.762 0.042 0.000 1.461 284 H HN 0.539 nan 8.280 nan 0.000 0.551 285 H N 2.436 121.580 119.070 0.124 0.000 3.108 285 H HA 0.093 4.649 4.556 0.000 0.000 0.329 285 H C -0.805 174.459 175.328 -0.106 0.000 0.978 285 H CA -0.888 55.153 56.048 -0.011 0.000 1.413 285 H CB 1.536 31.247 29.762 -0.084 0.000 1.670 285 H HN 0.383 nan 8.280 nan 0.000 0.512 286 L N 4.540 125.798 121.223 0.057 0.000 2.534 286 L HA -0.022 4.318 4.340 0.000 0.000 0.271 286 L C 0.947 177.775 176.870 -0.070 0.000 1.178 286 L CA 0.381 55.231 54.840 0.017 0.000 0.907 286 L CB 0.280 42.404 42.059 0.108 0.000 1.164 286 L HN 0.574 nan 8.230 nan 0.000 0.482 287 V N 2.100 121.889 119.914 -0.210 0.000 3.572 287 V HA 0.785 4.905 4.120 0.000 0.000 0.260 287 V C 0.652 176.744 176.094 -0.004 0.000 1.324 287 V CA 0.621 62.762 62.300 -0.265 0.000 1.068 287 V CB -0.198 31.172 31.823 -0.756 0.000 0.837 287 V HN 0.964 nan 8.190 nan 0.000 0.450 288 G N -0.322 108.478 108.800 0.001 0.000 2.441 288 G HA2 0.596 4.556 3.960 0.000 0.000 0.294 288 G HA3 0.596 4.556 3.960 0.000 0.000 0.294 288 G C -1.697 173.331 174.900 0.214 0.000 1.393 288 G CA -0.096 45.073 45.100 0.114 0.000 0.796 288 G HN 1.207 nan 8.290 nan 0.000 0.494 289 Y N -1.543 118.828 120.300 0.117 0.000 2.750 289 Y HA 0.801 5.351 4.550 0.000 0.000 0.335 289 Y C -1.963 174.113 175.900 0.293 0.000 1.252 289 Y CA -2.118 56.083 58.100 0.167 0.000 1.064 289 Y CB 1.353 39.914 38.460 0.168 0.000 1.321 289 Y HN 1.491 nan 8.280 nan 0.000 0.451 290 F N 0.472 120.455 119.950 0.056 0.000 2.596 290 F HA 0.833 5.360 4.527 0.000 0.000 0.311 290 F C -1.185 174.792 175.800 0.295 0.000 1.116 290 F CA -0.852 57.089 58.000 -0.099 0.000 0.957 290 F CB 1.458 40.460 39.000 0.004 0.000 1.250 290 F HN 0.727 nan 8.300 nan 0.000 0.444 291 S N 2.410 118.320 115.700 0.351 0.000 2.687 291 S HA 0.754 5.224 4.470 0.000 0.000 0.283 291 S C -0.960 173.843 174.600 0.338 0.000 1.170 291 S CA -0.862 57.414 58.200 0.126 0.000 1.008 291 S CB 1.999 65.051 63.200 -0.247 0.000 1.026 291 S HN 0.975 nan 8.310 nan 0.000 0.541 292 K N 0.331 120.923 120.400 0.319 0.000 2.550 292 K HA 0.230 4.550 4.320 0.000 0.000 0.252 292 K C -1.322 175.470 176.600 0.321 0.000 0.943 292 K CA -0.287 56.234 56.287 0.390 0.000 0.806 292 K CB 1.765 34.550 32.500 0.474 0.000 1.289 292 K HN 0.807 nan 8.250 nan 0.000 0.435 293 E N 2.939 123.275 120.200 0.227 0.000 2.376 293 E HA -0.007 4.343 4.350 0.000 0.000 0.266 293 E C 0.272 176.882 176.600 0.017 0.000 1.009 293 E CA 0.182 56.560 56.400 -0.036 0.000 0.902 293 E CB 1.003 30.682 29.700 -0.036 0.000 0.972 293 E HN 0.423 nan 8.360 nan 0.000 0.439 294 K N 1.621 121.993 120.400 -0.046 0.000 2.147 294 K HA -0.125 4.196 4.320 0.000 0.000 0.205 294 K C 0.529 177.142 176.600 0.022 0.000 1.049 294 K CA 0.966 57.272 56.287 0.031 0.000 0.936 294 K CB 0.188 32.694 32.500 0.010 0.000 0.722 294 K HN 0.224 nan 8.250 nan 0.000 0.446 295 E N 0.744 120.928 120.200 -0.027 0.000 2.373 295 E HA 0.141 4.491 4.350 0.000 0.000 0.251 295 E C -1.827 174.753 176.600 -0.034 0.000 0.923 295 E CA -0.300 56.088 56.400 -0.021 0.000 0.798 295 E CB 1.524 31.206 29.700 -0.030 0.000 1.303 295 E HN -0.104 nan 8.360 nan 0.000 0.412 296 S N 2.821 118.510 115.700 -0.018 0.000 2.438 296 S HA 0.595 5.066 4.470 0.000 0.000 0.316 296 S C 0.975 175.521 174.600 -0.091 0.000 1.084 296 S CA 0.187 58.364 58.200 -0.038 0.000 1.107 296 S CB 1.032 64.231 63.200 -0.001 0.000 0.981 296 S HN 0.500 nan 8.310 nan 0.000 0.466 297 A N 3.888 126.648 122.820 -0.100 0.000 2.019 297 A HA -0.029 4.291 4.320 0.000 0.000 0.219 297 A C 1.482 178.953 177.584 -0.187 0.000 1.164 297 A CA 1.456 53.426 52.037 -0.111 0.000 0.644 297 A CB -0.279 18.674 19.000 -0.080 0.000 0.805 297 A HN 0.856 nan 8.150 nan 0.000 0.449 298 D N -1.302 118.890 120.400 -0.348 0.000 2.339 298 D HA 0.225 4.865 4.640 0.000 0.000 0.217 298 D C 1.248 177.228 176.300 -0.533 0.000 1.050 298 D CA 0.904 54.562 54.000 -0.569 0.000 0.856 298 D CB 0.112 40.232 40.800 -1.134 0.000 0.922 298 D HN 0.562 nan 8.370 nan 0.000 0.518 299 G N 1.405 110.017 108.800 -0.314 0.000 2.160 299 G HA2 -0.317 3.643 3.960 0.000 0.000 0.251 299 G HA3 -0.317 3.643 3.960 0.000 0.000 0.251 299 G C 0.054 174.927 174.900 -0.046 0.000 1.008 299 G CA -0.225 44.790 45.100 -0.142 0.000 0.724 299 G HN 0.429 nan 8.290 nan 0.000 0.514 300 Y N 0.710 121.014 120.300 0.006 0.000 2.544 300 Y HA 0.111 4.661 4.550 0.000 0.000 0.330 300 Y C 1.753 177.646 175.900 -0.012 0.000 1.136 300 Y CA -0.097 58.000 58.100 -0.004 0.000 1.417 300 Y CB 0.541 39.011 38.460 0.018 0.000 1.229 300 Y HN 0.342 nan 8.280 nan 0.000 0.532 301 N N 1.261 120.018 118.700 0.095 0.000 2.336 301 N HA 0.040 4.780 4.740 0.000 0.000 0.189 301 N C -0.814 174.660 175.510 -0.060 0.000 1.113 301 N CA 0.330 53.362 53.050 -0.030 0.000 0.858 301 N CB 0.471 38.844 38.487 -0.190 0.000 0.970 301 N HN 0.285 nan 8.380 nan 0.000 0.471 302 V N -0.115 119.801 119.914 0.005 0.000 2.817 302 V HA 0.606 4.726 4.120 0.000 0.000 0.303 302 V C 0.238 176.382 176.094 0.082 0.000 1.151 302 V CA -0.521 61.799 62.300 0.034 0.000 0.929 302 V CB 1.412 33.172 31.823 -0.106 0.000 1.030 302 V HN 0.221 nan 8.190 nan 0.000 0.427 303 A N 2.558 125.484 122.820 0.176 0.000 1.922 303 A HA 0.327 4.648 4.320 0.000 0.000 0.216 303 A C 0.886 178.513 177.584 0.072 0.000 1.370 303 A CA 0.816 52.950 52.037 0.163 0.000 0.627 303 A CB -0.050 19.141 19.000 0.318 0.000 1.060 303 A HN 0.762 nan 8.150 nan 0.000 0.487 304 C N -0.655 118.689 119.300 0.072 0.000 2.529 304 C HA 0.827 5.287 4.460 0.000 0.000 0.329 304 C C -0.666 174.291 174.990 -0.054 0.000 1.194 304 C CA -0.780 58.249 59.018 0.018 0.000 1.779 304 C CB 0.777 28.543 27.740 0.042 0.000 2.322 304 C HN 0.581 nan 8.230 nan 0.000 0.500 305 I N 4.576 125.081 120.570 -0.108 0.000 2.722 305 I HA 0.779 4.950 4.170 0.000 0.000 0.295 305 I C -1.854 174.136 176.117 -0.211 0.000 1.161 305 I CA -0.614 60.579 61.300 -0.179 0.000 1.032 305 I CB 1.753 39.745 38.000 -0.013 0.000 1.244 305 I HN 0.728 nan 8.210 nan 0.000 0.421 306 L N 5.885 126.925 121.223 -0.305 0.000 2.513 306 L HA 0.592 4.932 4.340 0.000 0.000 0.261 306 L C -1.497 175.357 176.870 -0.025 0.000 0.945 306 L CA 0.190 54.957 54.840 -0.122 0.000 0.848 306 L CB 2.497 44.535 42.059 -0.036 0.000 1.334 306 L HN 0.570 nan 8.230 nan 0.000 0.407 307 T N 5.214 119.767 114.554 -0.002 0.000 2.770 307 T HA 0.539 4.890 4.350 0.000 0.000 0.283 307 T C -0.124 174.550 174.700 -0.043 0.000 0.988 307 T CA -0.427 61.702 62.100 0.048 0.000 0.957 307 T CB 0.744 69.667 68.868 0.092 0.000 0.930 307 T HN 0.526 nan 8.240 nan 0.000 0.443 308 L N 5.491 126.709 121.223 -0.009 0.000 2.559 308 L HA 0.050 4.390 4.340 0.000 0.000 0.282 308 L C -1.200 175.467 176.870 -0.339 0.000 1.232 308 L CA -1.309 53.408 54.840 -0.205 0.000 0.885 308 L CB 0.184 42.211 42.059 -0.054 0.000 1.131 308 L HN 0.430 nan 8.230 nan 0.000 0.498 309 P HA -0.263 nan 4.420 nan 0.000 0.216 309 P C 1.350 178.424 177.300 -0.378 0.000 1.157 309 P CA 1.279 64.069 63.100 -0.516 0.000 0.880 309 P CB -0.036 31.226 31.700 -0.730 0.000 0.791 310 Q N -1.300 118.138 119.800 -0.604 0.000 2.439 310 Q HA -0.175 4.165 4.340 0.000 0.000 0.211 310 Q C 0.815 176.352 176.000 -0.772 0.000 0.978 310 Q CA 1.678 56.983 55.803 -0.830 0.000 0.897 310 Q CB -0.994 26.750 28.738 -1.657 0.000 0.956 310 Q HN 0.442 nan 8.270 nan 0.000 0.483 311 Y N 0.433 120.607 120.300 -0.212 0.000 2.500 311 Y HA 0.301 4.851 4.550 0.000 0.000 0.246 311 Y C 0.597 176.452 175.900 -0.075 0.000 1.146 311 Y CA -0.817 57.244 58.100 -0.064 0.000 1.230 311 Y CB 0.836 39.369 38.460 0.123 0.000 1.214 311 Y HN 0.054 nan 8.280 nan 0.000 0.526 312 Q N 0.998 120.805 119.800 0.011 0.000 2.421 312 Q HA 0.179 4.519 4.340 0.000 0.000 0.255 312 Q C 0.128 176.106 176.000 -0.036 0.000 1.013 312 Q CA -0.022 55.784 55.803 0.004 0.000 0.895 312 Q CB 0.374 29.128 28.738 0.028 0.000 1.271 312 Q HN 0.314 nan 8.270 nan 0.000 0.460 313 R N 0.775 121.250 120.500 -0.042 0.000 3.532 313 R HA -0.218 4.122 4.340 0.000 0.000 0.284 313 R C 0.013 176.243 176.300 -0.118 0.000 1.140 313 R CA 0.754 56.819 56.100 -0.058 0.000 0.768 313 R CB -1.675 28.607 30.300 -0.031 0.000 1.252 313 R HN 0.671 nan 8.270 nan 0.000 0.454 314 M N -1.389 118.072 119.600 -0.232 0.000 2.289 314 M HA 0.180 4.660 4.480 0.000 0.000 0.335 314 M C 1.262 177.337 176.300 -0.376 0.000 0.961 314 M CA 0.876 55.949 55.300 -0.378 0.000 1.018 314 M CB 1.613 33.794 32.600 -0.699 0.000 1.678 314 M HN 0.465 nan 8.290 nan 0.000 0.589 315 G N 0.037 108.717 108.800 -0.200 0.000 2.175 315 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 315 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 315 G C 0.500 175.475 174.900 0.125 0.000 0.982 315 G CA 0.151 45.232 45.100 -0.031 0.000 0.641 315 G HN 0.544 nan 8.290 nan 0.000 0.527 316 Y N 0.523 120.862 120.300 0.066 0.000 2.242 316 Y HA 0.035 4.585 4.550 0.000 0.000 0.291 316 Y C 3.036 178.953 175.900 0.030 0.000 1.137 316 Y CA 0.662 58.788 58.100 0.045 0.000 1.181 316 Y CB -0.199 38.260 38.460 -0.001 0.000 0.989 316 Y HN 0.326 nan 8.280 nan 0.000 0.527 317 G N 0.559 109.451 108.800 0.153 0.000 2.440 317 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 317 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 317 G C 1.564 176.448 174.900 -0.027 0.000 1.154 317 G CA 1.040 46.166 45.100 0.044 0.000 0.767 317 G HN 0.296 nan 8.290 nan 0.000 0.552 318 K N -0.053 120.347 120.400 -0.001 0.000 2.148 318 K HA 0.095 4.415 4.320 0.000 0.000 0.204 318 K C 2.458 179.061 176.600 0.005 0.000 1.050 318 K CA 0.586 56.858 56.287 -0.026 0.000 0.942 318 K CB -0.209 32.329 32.500 0.063 0.000 0.724 318 K HN 0.348 nan 8.250 nan 0.000 0.446 319 L N 0.808 122.102 121.223 0.119 0.000 2.056 319 L HA -0.174 4.167 4.340 0.000 0.000 0.207 319 L C 2.346 179.347 176.870 0.218 0.000 1.078 319 L CA 0.895 55.853 54.840 0.196 0.000 0.749 319 L CB -0.342 41.890 42.059 0.287 0.000 0.901 319 L HN 0.216 nan 8.230 nan 0.000 0.433 320 L N -0.385 120.961 121.223 0.205 0.000 2.012 320 L HA -0.266 4.074 4.340 0.000 0.000 0.210 320 L C 2.490 179.342 176.870 -0.030 0.000 1.073 320 L CA 1.503 56.514 54.840 0.286 0.000 0.748 320 L CB -0.435 41.763 42.059 0.232 0.000 0.891 320 L HN 0.217 nan 8.230 nan 0.000 0.431 321 I N -0.367 120.032 120.570 -0.286 0.000 2.179 321 I HA -0.308 3.862 4.170 0.000 0.000 0.242 321 I C 2.644 178.436 176.117 -0.541 0.000 1.088 321 I CA 1.434 62.373 61.300 -0.602 0.000 1.357 321 I CB -0.323 37.091 38.000 -0.977 0.000 1.051 321 I HN 0.335 nan 8.210 nan 0.000 0.409 322 E N 0.809 120.737 120.200 -0.453 0.000 2.085 322 E HA -0.292 4.058 4.350 0.000 0.000 0.194 322 E C 2.189 178.727 176.600 -0.103 0.000 0.994 322 E CA 1.520 57.813 56.400 -0.179 0.000 0.801 322 E CB -0.135 29.614 29.700 0.081 0.000 0.743 322 E HN 0.399 nan 8.360 nan 0.000 0.453 323 F N 1.292 121.062 119.950 -0.300 0.000 2.134 323 F HA -0.210 4.317 4.527 0.000 0.000 0.299 323 F C 2.639 178.176 175.800 -0.440 0.000 1.097 323 F CA 1.825 59.542 58.000 -0.473 0.000 1.264 323 F CB -0.492 38.013 39.000 -0.825 0.000 1.001 323 F HN 0.106 nan 8.300 nan 0.000 0.479 324 S N -0.948 114.464 115.700 -0.480 0.000 2.383 324 S HA -0.289 4.181 4.470 0.000 0.000 0.229 324 S C 1.963 176.211 174.600 -0.586 0.000 1.030 324 S CA 1.465 59.192 58.200 -0.789 0.000 1.002 324 S CB -1.436 60.980 63.200 -1.307 0.000 0.829 324 S HN 0.534 nan 8.310 nan 0.000 0.467 325 Y N 1.837 121.933 120.300 -0.340 0.000 2.373 325 Y HA 0.105 4.655 4.550 0.000 0.000 0.293 325 Y C 2.766 178.542 175.900 -0.208 0.000 1.129 325 Y CA 1.033 59.028 58.100 -0.175 0.000 1.226 325 Y CB -0.061 38.389 38.460 -0.016 0.000 1.000 325 Y HN 0.222 nan 8.280 nan 0.000 0.549 326 E N 0.230 120.302 120.200 -0.215 0.000 2.150 326 E HA -0.145 4.205 4.350 0.000 0.000 0.193 326 E C 2.178 178.573 176.600 -0.342 0.000 0.985 326 E CA 0.802 57.033 56.400 -0.281 0.000 0.814 326 E CB -0.303 29.128 29.700 -0.448 0.000 0.752 326 E HN 0.517 nan 8.360 nan 0.000 0.466 327 L N 0.474 121.367 121.223 -0.550 0.000 2.027 327 L HA -0.135 4.205 4.340 0.000 0.000 0.206 327 L C 2.477 179.282 176.870 -0.108 0.000 1.074 327 L CA 0.984 55.512 54.840 -0.520 0.000 0.745 327 L CB -0.435 41.144 42.059 -0.799 0.000 0.898 327 L HN 0.018 nan 8.230 nan 0.000 0.433 328 S N -0.038 115.589 115.700 -0.121 0.000 2.370 328 S HA -0.207 4.263 4.470 0.000 0.000 0.226 328 S C 1.948 176.581 174.600 0.055 0.000 1.033 328 S CA 1.424 59.622 58.200 -0.003 0.000 1.011 328 S CB -0.148 63.046 63.200 -0.010 0.000 0.852 328 S HN 0.336 nan 8.310 nan 0.000 0.457 329 K N 1.029 121.456 120.400 0.044 0.000 2.026 329 K HA -0.093 4.228 4.320 0.000 0.000 0.208 329 K C 2.217 178.858 176.600 0.068 0.000 1.048 329 K CA 1.309 57.628 56.287 0.054 0.000 0.929 329 K CB -0.149 32.374 32.500 0.038 0.000 0.713 329 K HN 0.059 nan 8.250 nan 0.000 0.439 330 K N 1.633 122.091 120.400 0.098 0.000 2.147 330 K HA -0.146 4.174 4.320 0.000 0.000 0.205 330 K C 1.289 177.977 176.600 0.146 0.000 1.049 330 K CA 1.462 57.843 56.287 0.158 0.000 0.936 330 K CB 0.134 32.827 32.500 0.321 0.000 0.722 330 K HN 0.178 nan 8.250 nan 0.000 0.446 331 E N 0.194 120.496 120.200 0.171 0.000 2.481 331 E HA 0.001 4.351 4.350 0.000 0.000 0.195 331 E C -0.339 176.298 176.600 0.063 0.000 1.047 331 E CA 0.076 56.547 56.400 0.117 0.000 0.867 331 E CB 0.050 29.844 29.700 0.155 0.000 0.858 331 E HN 0.307 nan 8.360 nan 0.000 0.513 332 N N 1.396 120.130 118.700 0.057 0.000 2.754 332 N HA -0.151 4.590 4.740 0.000 0.000 0.248 332 N C -0.931 174.600 175.510 0.036 0.000 1.093 332 N CA 1.165 54.238 53.050 0.038 0.000 0.699 332 N CB -1.016 37.485 38.487 0.024 0.000 1.016 332 N HN 0.257 nan 8.380 nan 0.000 0.552 333 K N -0.453 119.975 120.400 0.046 0.000 2.508 333 K HA 0.565 4.885 4.320 0.000 0.000 0.260 333 K C 0.234 176.867 176.600 0.054 0.000 0.949 333 K CA -0.860 55.451 56.287 0.041 0.000 0.834 333 K CB 2.569 35.092 32.500 0.039 0.000 1.365 333 K HN -0.016 nan 8.250 nan 0.000 0.437 334 V N -1.448 118.496 119.914 0.050 0.000 3.036 334 V HA 0.902 5.022 4.120 0.000 0.000 0.308 334 V C 0.278 176.417 176.094 0.076 0.000 1.070 334 V CA -0.214 62.132 62.300 0.077 0.000 1.056 334 V CB 1.206 33.059 31.823 0.049 0.000 1.084 334 V HN 0.895 nan 8.190 nan 0.000 0.471 335 G N 0.370 109.244 108.800 0.123 0.000 2.677 335 G HA2 0.623 4.583 3.960 0.000 0.000 0.291 335 G HA3 0.623 4.583 3.960 0.000 0.000 0.291 335 G C -1.293 173.688 174.900 0.134 0.000 1.435 335 G CA -0.093 45.051 45.100 0.075 0.000 0.826 335 G HN 1.201 nan 8.290 nan 0.000 0.491 336 S N 0.213 115.984 115.700 0.119 0.000 2.550 336 S HA 0.804 5.274 4.470 0.000 0.000 0.270 336 S C -2.927 171.709 174.600 0.060 0.000 1.145 336 S CA -1.045 57.249 58.200 0.157 0.000 0.852 336 S CB 2.505 65.811 63.200 0.176 0.000 1.119 336 S HN 0.512 nan 8.310 nan 0.000 0.465 337 P HA 0.106 nan 4.420 nan 0.000 0.269 337 P C -0.606 176.402 177.300 -0.486 0.000 1.215 337 P CA -0.128 62.769 63.100 -0.337 0.000 0.780 337 P CB 0.285 31.522 31.700 -0.771 0.000 0.898 338 E N 1.987 121.788 120.200 -0.665 0.000 2.413 338 E HA -0.005 4.345 4.350 0.000 0.000 0.263 338 E C -0.264 175.914 176.600 -0.702 0.000 1.015 338 E CA -0.110 55.521 56.400 -1.281 0.000 0.916 338 E CB 0.356 29.668 29.700 -0.646 0.000 0.947 338 E HN 0.193 nan 8.360 nan 0.000 0.440 339 K N 4.731 124.749 120.400 -0.636 0.000 2.156 339 K HA 0.446 4.766 4.320 0.000 0.000 0.254 339 K C -2.129 174.398 176.600 -0.121 0.000 0.950 339 K CA -1.929 54.226 56.287 -0.219 0.000 0.849 339 K CB 1.076 33.538 32.500 -0.063 0.000 1.100 339 K HN 0.529 nan 8.250 nan 0.000 0.434 340 P HA 0.372 nan 4.420 nan 0.000 0.279 340 P C -0.808 176.455 177.300 -0.062 0.000 1.252 340 P CA -0.640 62.427 63.100 -0.054 0.000 0.811 340 P CB 0.761 32.442 31.700 -0.031 0.000 1.035 341 L N 1.065 122.263 121.223 -0.043 0.000 2.344 341 L HA 0.324 4.664 4.340 0.000 0.000 0.272 341 L C 1.128 178.008 176.870 0.017 0.000 1.035 341 L CA -0.199 54.625 54.840 -0.027 0.000 0.807 341 L CB 1.184 43.218 42.059 -0.041 0.000 1.237 341 L HN 0.495 nan 8.230 nan 0.000 0.442 342 S N -0.458 115.268 115.700 0.043 0.000 2.589 342 S HA 0.108 4.578 4.470 0.000 0.000 0.265 342 S C 0.491 175.136 174.600 0.074 0.000 1.342 342 S CA -0.552 57.692 58.200 0.073 0.000 1.005 342 S CB 0.622 63.891 63.200 0.115 0.000 0.909 342 S HN 0.603 nan 8.310 nan 0.000 0.555 343 D N 0.356 120.803 120.400 0.078 0.000 2.117 343 D HA -0.059 4.581 4.640 0.000 0.000 0.197 343 D C 1.814 178.156 176.300 0.069 0.000 0.987 343 D CA 0.833 54.871 54.000 0.064 0.000 0.829 343 D CB -0.413 40.419 40.800 0.053 0.000 0.961 343 D HN 0.313 nan 8.370 nan 0.000 0.460 344 L N 0.708 121.986 121.223 0.092 0.000 2.012 344 L HA -0.066 4.274 4.340 0.000 0.000 0.210 344 L C 2.506 179.428 176.870 0.087 0.000 1.073 344 L CA 1.900 56.799 54.840 0.097 0.000 0.748 344 L CB -1.445 40.711 42.059 0.162 0.000 0.891 344 L HN 0.112 nan 8.230 nan 0.000 0.431 345 G N -1.063 107.800 108.800 0.104 0.000 2.421 345 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 345 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 345 G C 1.657 176.642 174.900 0.143 0.000 1.171 345 G CA 0.856 46.029 45.100 0.123 0.000 0.775 345 G HN 0.337 nan 8.290 nan 0.000 0.543 346 L N 0.564 121.838 121.223 0.086 0.000 2.046 346 L HA 0.111 4.451 4.340 0.000 0.000 0.208 346 L C 2.686 179.578 176.870 0.038 0.000 1.077 346 L CA 1.293 56.169 54.840 0.061 0.000 0.747 346 L CB -0.430 41.666 42.059 0.061 0.000 0.896 346 L HN 0.206 nan 8.230 nan 0.000 0.432 347 L N -1.539 119.706 121.223 0.037 0.000 2.141 347 L HA -0.168 4.172 4.340 0.000 0.000 0.209 347 L C 2.441 179.300 176.870 -0.018 0.000 1.094 347 L CA 1.168 56.019 54.840 0.019 0.000 0.763 347 L CB -0.624 41.450 42.059 0.023 0.000 0.908 347 L HN 0.225 nan 8.230 nan 0.000 0.437 348 S N -1.253 114.429 115.700 -0.031 0.000 2.368 348 S HA -0.152 4.318 4.470 0.000 0.000 0.224 348 S C 1.877 176.336 174.600 -0.234 0.000 1.029 348 S CA 1.026 59.164 58.200 -0.105 0.000 0.988 348 S CB -0.251 62.878 63.200 -0.118 0.000 0.838 348 S HN 0.321 nan 8.310 nan 0.000 0.462 349 Y N 1.758 121.841 120.300 -0.362 0.000 2.242 349 Y HA -0.022 4.528 4.550 0.000 0.000 0.291 349 Y C 2.563 177.897 175.900 -0.942 0.000 1.137 349 Y CA 1.132 58.750 58.100 -0.802 0.000 1.181 349 Y CB -0.104 37.679 38.460 -1.129 0.000 0.989 349 Y HN 0.106 nan 8.280 nan 0.000 0.527 350 R N -0.499 119.808 120.500 -0.322 0.000 2.096 350 R HA -0.178 4.162 4.340 0.000 0.000 0.235 350 R C 2.452 178.783 176.300 0.053 0.000 1.127 350 R CA 1.149 57.270 56.100 0.034 0.000 0.968 350 R CB -0.544 29.830 30.300 0.122 0.000 0.861 350 R HN 0.322 nan 8.270 nan 0.000 0.440 351 A N 0.316 123.125 122.820 -0.020 0.000 1.898 351 A HA -0.207 4.113 4.320 0.000 0.000 0.216 351 A C 1.973 179.555 177.584 -0.004 0.000 1.181 351 A CA 1.107 53.144 52.037 -0.000 0.000 0.620 351 A CB -0.690 18.303 19.000 -0.011 0.000 0.819 351 A HN 0.452 nan 8.150 nan 0.000 0.442 352 Y N -0.524 119.674 120.300 -0.171 0.000 2.145 352 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 352 Y C 2.205 178.100 175.900 -0.008 0.000 1.145 352 Y CA 1.836 59.842 58.100 -0.156 0.000 1.148 352 Y CB -0.388 37.881 38.460 -0.317 0.000 0.981 352 Y HN 0.445 nan 8.280 nan 0.000 0.507 353 W N -0.108 121.153 121.300 -0.064 0.000 2.338 353 W HA -0.184 4.476 4.660 0.000 0.000 0.304 353 W C 3.015 179.423 176.519 -0.185 0.000 1.212 353 W CA 1.531 58.780 57.345 -0.160 0.000 1.264 353 W CB -1.633 27.853 29.460 0.044 0.000 1.142 353 W HN 0.223 nan 8.180 nan 0.000 0.512 354 S N 0.336 116.113 115.700 0.129 0.000 2.348 354 S HA -0.170 4.300 4.470 0.000 0.000 0.221 354 S C 1.515 176.097 174.600 -0.030 0.000 1.033 354 S CA 1.936 60.166 58.200 0.049 0.000 1.010 354 S CB -0.403 62.830 63.200 0.056 0.000 0.891 354 S HN 0.042 nan 8.310 nan 0.000 0.442 355 D N 0.620 120.976 120.400 -0.073 0.000 2.149 355 D HA -0.056 4.584 4.640 0.000 0.000 0.198 355 D C 2.049 178.272 176.300 -0.128 0.000 0.990 355 D CA 1.473 55.422 54.000 -0.084 0.000 0.839 355 D CB -0.864 39.883 40.800 -0.089 0.000 0.948 355 D HN 0.435 nan 8.370 nan 0.000 0.460 356 T N 0.972 115.364 114.554 -0.270 0.000 2.737 356 T HA -0.035 4.315 4.350 0.000 0.000 0.265 356 T C 2.201 176.817 174.700 -0.140 0.000 1.038 356 T CA 0.519 62.450 62.100 -0.282 0.000 1.144 356 T CB -0.212 68.354 68.868 -0.503 0.000 0.866 356 T HN 0.131 nan 8.240 nan 0.000 0.434 357 L N 0.258 121.416 121.223 -0.107 0.000 2.093 357 L HA -0.003 4.337 4.340 0.000 0.000 0.208 357 L C 2.466 179.305 176.870 -0.051 0.000 1.085 357 L CA 1.134 55.931 54.840 -0.072 0.000 0.755 357 L CB -0.627 41.397 42.059 -0.060 0.000 0.904 357 L HN 0.271 nan 8.230 nan 0.000 0.435 358 I N -0.386 120.166 120.570 -0.030 0.000 2.226 358 I HA -0.258 3.912 4.170 0.000 0.000 0.245 358 I C 2.489 178.631 176.117 0.042 0.000 1.100 358 I CA 1.476 62.780 61.300 0.007 0.000 1.374 358 I CB -0.406 37.624 38.000 0.051 0.000 1.057 358 I HN 0.242 nan 8.210 nan 0.000 0.413 359 T N 1.175 115.776 114.554 0.078 0.000 2.777 359 T HA -0.071 4.279 4.350 0.000 0.000 0.266 359 T C 1.985 176.687 174.700 0.004 0.000 1.040 359 T CA 0.855 63.034 62.100 0.132 0.000 1.141 359 T CB -0.086 68.864 68.868 0.136 0.000 0.868 359 T HN 0.120 nan 8.240 nan 0.000 0.444 360 L N 0.761 121.976 121.223 -0.013 0.000 2.017 360 L HA -0.004 4.336 4.340 0.000 0.000 0.208 360 L C 2.445 179.318 176.870 0.006 0.000 1.073 360 L CA 1.603 56.442 54.840 -0.002 0.000 0.745 360 L CB -1.199 40.843 42.059 -0.028 0.000 0.894 360 L HN 0.338 nan 8.230 nan 0.000 0.432 361 L N -1.213 119.986 121.223 -0.040 0.000 2.131 361 L HA -0.202 4.138 4.340 0.000 0.000 0.210 361 L C 2.382 179.178 176.870 -0.123 0.000 1.092 361 L CA 0.664 55.468 54.840 -0.060 0.000 0.759 361 L CB -0.318 41.695 42.059 -0.078 0.000 0.903 361 L HN 0.088 nan 8.230 nan 0.000 0.435 362 V N -1.071 118.702 119.914 -0.235 0.000 2.685 362 V HA -0.098 4.022 4.120 0.000 0.000 0.244 362 V C 1.964 177.875 176.094 -0.306 0.000 1.054 362 V CA 1.179 63.237 62.300 -0.403 0.000 1.076 362 V CB -0.083 31.135 31.823 -1.008 0.000 0.725 362 V HN 0.395 nan 8.190 nan 0.000 0.467 363 E N -1.101 118.975 120.200 -0.206 0.000 2.400 363 E HA -0.031 4.320 4.350 0.000 0.000 0.195 363 E C 1.794 178.410 176.600 0.026 0.000 1.012 363 E CA 0.559 56.917 56.400 -0.070 0.000 0.875 363 E CB 0.275 29.977 29.700 0.005 0.000 0.859 363 E HN 0.714 nan 8.360 nan 0.000 0.498 364 H N 0.076 119.105 119.070 -0.068 0.000 2.334 364 H HA 0.278 4.834 4.556 0.000 0.000 0.307 364 H C 0.020 175.325 175.328 -0.039 0.000 1.092 364 H CA 0.657 56.681 56.048 -0.040 0.000 1.567 364 H CB 0.832 30.576 29.762 -0.030 0.000 1.505 364 H HN -0.184 nan 8.280 nan 0.000 0.637 365 Q N -0.183 119.552 119.800 -0.107 0.000 2.377 365 Q HA 0.251 4.591 4.340 0.000 0.000 0.279 365 Q C -0.024 175.948 176.000 -0.047 0.000 1.049 365 Q CA -0.650 55.063 55.803 -0.150 0.000 0.825 365 Q CB 2.606 31.234 28.738 -0.184 0.000 1.401 365 Q HN 0.250 nan 8.270 nan 0.000 0.404 366 K N 0.520 120.887 120.400 -0.054 0.000 2.283 366 K HA -0.064 4.256 4.320 0.000 0.000 0.202 366 K C -0.262 176.344 176.600 0.011 0.000 1.048 366 K CA 1.143 57.413 56.287 -0.028 0.000 0.948 366 K CB 0.300 32.778 32.500 -0.036 0.000 0.742 366 K HN 0.443 nan 8.250 nan 0.000 0.458 367 E N 0.489 120.696 120.200 0.012 0.000 2.275 367 E HA 0.440 4.790 4.350 0.000 0.000 0.270 367 E C -1.071 175.570 176.600 0.070 0.000 0.882 367 E CA -0.407 56.023 56.400 0.049 0.000 0.758 367 E CB 2.393 32.100 29.700 0.010 0.000 1.195 367 E HN -0.020 nan 8.360 nan 0.000 0.419 368 I N 1.435 122.057 120.570 0.087 0.000 2.607 368 I HA 0.230 4.400 4.170 0.000 0.000 0.290 368 I C 0.265 176.431 176.117 0.082 0.000 1.129 368 I CA -0.938 60.418 61.300 0.093 0.000 1.042 368 I CB 2.300 40.359 38.000 0.098 0.000 1.242 368 I HN 0.512 nan 8.210 nan 0.000 0.421 369 T N 2.260 116.858 114.554 0.073 0.000 2.828 369 T HA 0.318 4.668 4.350 0.000 0.000 0.290 369 T C 1.386 176.116 174.700 0.049 0.000 1.019 369 T CA -0.653 61.486 62.100 0.066 0.000 1.031 369 T CB 1.046 69.943 68.868 0.049 0.000 1.001 369 T HN 0.351 nan 8.240 nan 0.000 0.531 370 I N 0.897 121.499 120.570 0.054 0.000 2.163 370 I HA -0.119 4.051 4.170 0.000 0.000 0.243 370 I C 2.176 178.295 176.117 0.003 0.000 1.085 370 I CA 1.367 62.681 61.300 0.022 0.000 1.347 370 I CB -1.625 36.388 38.000 0.021 0.000 1.044 370 I HN 0.670 nan 8.210 nan 0.000 0.408 371 D N 1.015 121.422 120.400 0.012 0.000 2.104 371 D HA -0.192 4.448 4.640 0.000 0.000 0.194 371 D C 2.214 178.514 176.300 0.000 0.000 0.994 371 D CA 1.300 55.303 54.000 0.005 0.000 0.830 371 D CB -0.151 40.656 40.800 0.011 0.000 0.959 371 D HN 0.431 nan 8.370 nan 0.000 0.452 372 E N -0.145 120.062 120.200 0.010 0.000 2.085 372 E HA -0.142 4.208 4.350 0.000 0.000 0.194 372 E C 2.331 178.915 176.600 -0.027 0.000 0.994 372 E CA 0.571 56.974 56.400 0.006 0.000 0.801 372 E CB -0.049 29.677 29.700 0.042 0.000 0.743 372 E HN 0.342 nan 8.360 nan 0.000 0.453 373 I N 1.121 121.677 120.570 -0.025 0.000 2.142 373 I HA -0.280 3.890 4.170 0.000 0.000 0.240 373 I C 2.693 178.775 176.117 -0.059 0.000 1.078 373 I CA 1.386 62.655 61.300 -0.052 0.000 1.343 373 I CB -0.453 37.517 38.000 -0.049 0.000 1.046 373 I HN 0.133 nan 8.210 nan 0.000 0.405 374 S N -0.491 115.182 115.700 -0.044 0.000 2.399 374 S HA -0.199 4.271 4.470 0.000 0.000 0.231 374 S C 2.113 176.703 174.600 -0.016 0.000 1.022 374 S CA 1.476 59.656 58.200 -0.034 0.000 0.983 374 S CB -0.581 62.602 63.200 -0.027 0.000 0.803 374 S HN 0.432 nan 8.310 nan 0.000 0.480 375 S N 1.115 116.803 115.700 -0.020 0.000 2.383 375 S HA 0.084 4.554 4.470 0.000 0.000 0.227 375 S C 1.895 176.481 174.600 -0.024 0.000 1.026 375 S CA 1.175 59.367 58.200 -0.013 0.000 0.981 375 S CB -0.478 62.715 63.200 -0.013 0.000 0.818 375 S HN 0.611 nan 8.310 nan 0.000 0.472 376 M N 0.628 120.195 119.600 -0.055 0.000 2.447 376 M HA 0.030 4.510 4.480 0.000 0.000 0.264 376 M C 1.904 178.173 176.300 -0.052 0.000 1.095 376 M CA 1.398 56.651 55.300 -0.078 0.000 1.125 376 M CB -0.007 32.497 32.600 -0.159 0.000 1.389 376 M HN 0.599 nan 8.290 nan 0.000 0.459 377 T N -5.578 108.948 114.554 -0.046 0.000 2.959 377 T HA 0.234 4.584 4.350 0.000 0.000 0.254 377 T C 0.925 175.641 174.700 0.027 0.000 1.003 377 T CA 0.385 62.458 62.100 -0.045 0.000 0.950 377 T CB 0.369 69.160 68.868 -0.127 0.000 1.090 377 T HN 0.187 nan 8.240 nan 0.000 0.503 378 S N 0.457 116.197 115.700 0.065 0.000 3.261 378 S HA -0.146 4.324 4.470 0.000 0.000 0.287 378 S C 0.206 174.945 174.600 0.232 0.000 1.281 378 S CA 0.702 59.002 58.200 0.166 0.000 1.053 378 S CB -1.813 61.545 63.200 0.263 0.000 1.251 378 S HN 0.715 nan 8.310 nan 0.000 0.659 379 M N 2.054 121.686 119.600 0.054 0.000 2.233 379 M HA 0.193 4.673 4.480 0.000 0.000 0.350 379 M C 1.156 177.445 176.300 -0.017 0.000 1.176 379 M CA 0.300 55.605 55.300 0.009 0.000 1.150 379 M CB 0.603 33.071 32.600 -0.220 0.000 1.530 379 M HN 0.417 nan 8.290 nan 0.000 0.459 380 T N -0.938 113.596 114.554 -0.033 0.000 2.828 380 T HA 0.139 4.490 4.350 0.000 0.000 0.290 380 T C 1.064 175.675 174.700 -0.149 0.000 1.019 380 T CA -0.690 61.367 62.100 -0.071 0.000 1.031 380 T CB 0.824 69.652 68.868 -0.066 0.000 1.001 380 T HN 0.702 nan 8.240 nan 0.000 0.531 381 T N 1.708 116.188 114.554 -0.124 0.000 2.720 381 T HA -0.137 4.213 4.350 0.000 0.000 0.268 381 T C 2.158 176.726 174.700 -0.219 0.000 1.037 381 T CA 2.132 64.147 62.100 -0.141 0.000 1.144 381 T CB -0.900 67.904 68.868 -0.107 0.000 0.864 381 T HN 0.826 nan 8.240 nan 0.000 0.444 382 T N 2.021 116.421 114.554 -0.258 0.000 2.684 382 T HA -0.130 4.220 4.350 0.000 0.000 0.267 382 T C 1.691 176.051 174.700 -0.566 0.000 1.036 382 T CA 1.415 63.262 62.100 -0.422 0.000 1.148 382 T CB -0.463 68.192 68.868 -0.355 0.000 0.863 382 T HN 0.369 nan 8.240 nan 0.000 0.436 383 D N 0.702 120.798 120.400 -0.507 0.000 2.178 383 D HA 0.042 4.682 4.640 0.000 0.000 0.202 383 D C 2.053 177.996 176.300 -0.594 0.000 0.974 383 D CA 0.576 54.122 54.000 -0.757 0.000 0.841 383 D CB -0.280 39.795 40.800 -1.208 0.000 0.953 383 D HN 0.383 nan 8.370 nan 0.000 0.478 384 I N 0.451 120.778 120.570 -0.404 0.000 2.202 384 I HA -0.206 3.964 4.170 0.000 0.000 0.242 384 I C 2.408 178.435 176.117 -0.149 0.000 1.091 384 I CA 0.649 61.799 61.300 -0.250 0.000 1.368 384 I CB -0.127 37.768 38.000 -0.175 0.000 1.058 384 I HN -0.048 nan 8.210 nan 0.000 0.410 385 L N -0.208 120.922 121.223 -0.154 0.000 2.017 385 L HA -0.259 4.081 4.340 0.000 0.000 0.208 385 L C 2.608 179.497 176.870 0.032 0.000 1.073 385 L CA 1.691 56.488 54.840 -0.071 0.000 0.745 385 L CB -1.003 40.989 42.059 -0.110 0.000 0.894 385 L HN 0.342 nan 8.230 nan 0.000 0.432 386 H N -1.024 117.996 119.070 -0.083 0.000 2.352 386 H HA -0.154 4.402 4.556 0.000 0.000 0.299 386 H C 2.313 177.638 175.328 -0.004 0.000 1.097 386 H CA 1.480 57.504 56.048 -0.039 0.000 1.311 386 H CB 0.111 29.846 29.762 -0.047 0.000 1.377 386 H HN 0.309 nan 8.280 nan 0.000 0.504 387 T N 0.309 114.926 114.554 0.104 0.000 2.777 387 T HA -0.103 4.247 4.350 0.000 0.000 0.266 387 T C 2.315 177.046 174.700 0.052 0.000 1.040 387 T CA 0.897 63.058 62.100 0.101 0.000 1.141 387 T CB -0.321 68.597 68.868 0.083 0.000 0.868 387 T HN 0.434 nan 8.240 nan 0.000 0.444 388 A N 1.801 124.633 122.820 0.020 0.000 1.933 388 A HA -0.106 4.214 4.320 0.000 0.000 0.218 388 A C 2.249 179.847 177.584 0.024 0.000 1.175 388 A CA 1.482 53.522 52.037 0.005 0.000 0.628 388 A CB -0.401 18.605 19.000 0.010 0.000 0.814 388 A HN 0.446 nan 8.150 nan 0.000 0.444 389 K N -0.927 119.506 120.400 0.054 0.000 2.097 389 K HA -0.077 4.243 4.320 0.000 0.000 0.205 389 K C 2.047 178.673 176.600 0.044 0.000 1.050 389 K CA 1.644 57.968 56.287 0.060 0.000 0.938 389 K CB -0.356 32.189 32.500 0.075 0.000 0.718 389 K HN 0.440 nan 8.250 nan 0.000 0.442 390 T N 1.710 116.292 114.554 0.047 0.000 2.788 390 T HA -0.077 4.273 4.350 0.000 0.000 0.268 390 T C 1.628 176.342 174.700 0.024 0.000 1.044 390 T CA 1.005 63.129 62.100 0.040 0.000 1.139 390 T CB -0.036 68.868 68.868 0.061 0.000 0.867 390 T HN 0.119 nan 8.240 nan 0.000 0.454 391 L N 0.815 122.043 121.223 0.009 0.000 2.554 391 L HA 0.158 4.498 4.340 0.000 0.000 0.226 391 L C 0.297 177.138 176.870 -0.048 0.000 1.137 391 L CA -0.009 54.816 54.840 -0.024 0.000 0.863 391 L CB -0.308 41.722 42.059 -0.048 0.000 0.985 391 L HN 0.259 nan 8.230 nan 0.000 0.451 392 N N 0.849 119.538 118.700 -0.018 0.000 2.758 392 N HA -0.206 4.534 4.740 0.000 0.000 0.248 392 N C 0.399 175.869 175.510 -0.067 0.000 1.076 392 N CA 1.233 54.287 53.050 0.006 0.000 0.696 392 N CB -1.510 36.995 38.487 0.029 0.000 0.979 392 N HN 0.558 nan 8.380 nan 0.000 0.550 393 I N -3.524 116.949 120.570 -0.161 0.000 3.856 393 I HA 0.293 4.463 4.170 0.000 0.000 0.330 393 I C 0.085 176.139 176.117 -0.106 0.000 1.546 393 I CA -0.534 60.458 61.300 -0.514 0.000 1.132 393 I CB 0.328 37.979 38.000 -0.582 0.000 1.157 393 I HN -0.073 nan 8.210 nan 0.000 0.440 394 L N 2.484 123.798 121.223 0.152 0.000 2.276 394 L HA 0.606 4.946 4.340 0.000 0.000 0.286 394 L C -0.143 176.930 176.870 0.338 0.000 1.061 394 L CA 0.273 55.261 54.840 0.247 0.000 0.807 394 L CB 0.761 42.946 42.059 0.209 0.000 1.177 394 L HN 0.292 nan 8.230 nan 0.000 0.429 395 R N 2.799 123.478 120.500 0.297 0.000 2.870 395 R HA 0.413 4.753 4.340 0.000 0.000 0.262 395 R C -1.883 174.432 176.300 0.024 0.000 1.112 395 R CA -0.937 55.257 56.100 0.156 0.000 0.976 395 R CB 1.710 32.057 30.300 0.078 0.000 1.261 395 R HN 0.481 nan 8.270 nan 0.000 0.453 396 Y N 1.055 121.256 120.300 -0.165 0.000 2.331 396 Y HA 0.472 5.022 4.550 0.000 0.000 0.334 396 Y C -1.672 174.233 175.900 0.010 0.000 0.960 396 Y CA -0.699 57.270 58.100 -0.219 0.000 1.130 396 Y CB 1.194 39.495 38.460 -0.266 0.000 1.164 396 Y HN 0.492 nan 8.280 nan 0.000 0.458 397 Y N 4.885 124.930 120.300 -0.425 0.000 2.513 397 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 397 Y C -0.213 175.462 175.900 -0.374 0.000 1.055 397 Y CA -1.878 56.037 58.100 -0.308 0.000 1.020 397 Y CB 1.471 39.832 38.460 -0.164 0.000 1.301 397 Y HN 0.704 nan 8.280 nan 0.000 0.453 398 K N 3.981 123.834 120.400 -0.912 0.000 3.035 398 K HA -0.211 4.109 4.320 0.000 0.000 0.262 398 K C 0.776 177.089 176.600 -0.479 0.000 1.024 398 K CA 1.180 57.056 56.287 -0.684 0.000 0.748 398 K CB -1.593 30.533 32.500 -0.624 0.000 1.247 398 K HN 1.499 nan 8.250 nan 0.000 0.482 399 G N -0.110 108.321 108.800 -0.616 0.000 2.159 399 G HA2 -0.353 3.607 3.960 0.000 0.000 0.256 399 G HA3 -0.353 3.607 3.960 0.000 0.000 0.256 399 G C -0.198 174.386 174.900 -0.528 0.000 0.977 399 G CA 0.846 45.644 45.100 -0.503 0.000 0.652 399 G HN 0.659 nan 8.290 nan 0.000 0.531 400 Q N -1.577 117.779 119.800 -0.740 0.000 2.575 400 Q HA 0.594 4.934 4.340 0.000 0.000 0.290 400 Q C -1.027 174.879 176.000 -0.157 0.000 0.963 400 Q CA -1.138 54.524 55.803 -0.235 0.000 0.783 400 Q CB 0.889 29.599 28.738 -0.047 0.000 1.467 400 Q HN 0.315 nan 8.270 nan 0.000 0.402 401 H N 0.692 119.831 119.070 0.115 0.000 2.764 401 H HA 0.497 5.053 4.556 0.000 0.000 0.341 401 H C -0.118 175.267 175.328 0.096 0.000 1.072 401 H CA 0.840 56.984 56.048 0.160 0.000 1.444 401 H CB 0.578 30.436 29.762 0.160 0.000 1.458 401 H HN 0.565 nan 8.280 nan 0.000 0.572 402 I N 0.621 121.298 120.570 0.179 0.000 3.279 402 I HA 0.539 4.709 4.170 0.000 0.000 0.315 402 I C -0.879 175.348 176.117 0.184 0.000 1.187 402 I CA -1.499 59.895 61.300 0.156 0.000 0.953 402 I CB 2.279 40.363 38.000 0.140 0.000 1.279 402 I HN 0.516 nan 8.210 nan 0.000 0.465 403 I N 0.631 121.284 120.570 0.138 0.000 2.603 403 I HA 0.799 4.969 4.170 0.000 0.000 0.300 403 I C -1.176 175.015 176.117 0.124 0.000 1.017 403 I CA -0.631 60.720 61.300 0.086 0.000 1.098 403 I CB 1.951 39.945 38.000 -0.010 0.000 1.279 403 I HN 0.751 nan 8.210 nan 0.000 0.437 404 F N 3.718 123.660 119.950 -0.014 0.000 2.603 404 F HA 0.786 5.313 4.527 0.000 0.000 0.317 404 F C -1.368 174.409 175.800 -0.038 0.000 1.066 404 F CA -1.416 56.559 58.000 -0.042 0.000 0.941 404 F CB 1.186 40.144 39.000 -0.071 0.000 1.291 404 F HN 0.550 nan 8.300 nan 0.000 0.472 405 L N 3.149 124.417 121.223 0.075 0.000 2.375 405 L HA 0.544 4.884 4.340 0.000 0.000 0.271 405 L C -0.692 176.244 176.870 0.111 0.000 1.107 405 L CA -0.083 54.752 54.840 -0.009 0.000 0.806 405 L CB 0.947 42.999 42.059 -0.012 0.000 1.146 405 L HN 1.008 nan 8.230 nan 0.000 0.447 406 N N 0.946 119.660 118.700 0.023 0.000 2.934 406 N HA 0.241 4.982 4.740 0.000 0.000 0.253 406 N C -0.434 175.095 175.510 0.031 0.000 1.466 406 N CA -0.787 52.314 53.050 0.084 0.000 0.858 406 N CB 0.733 39.304 38.487 0.140 0.000 1.459 406 N HN 0.415 nan 8.380 nan 0.000 0.532 407 E N 0.511 120.735 120.200 0.039 0.000 2.160 407 E HA -0.215 4.135 4.350 0.000 0.000 0.195 407 E C 0.855 177.468 176.600 0.022 0.000 0.991 407 E CA 1.481 57.898 56.400 0.027 0.000 0.810 407 E CB -0.405 29.311 29.700 0.028 0.000 0.742 407 E HN 0.715 nan 8.360 nan 0.000 0.466 408 D N 0.506 120.915 120.400 0.016 0.000 2.104 408 D HA -0.152 4.488 4.640 0.000 0.000 0.194 408 D C 1.863 178.166 176.300 0.005 0.000 0.994 408 D CA 0.936 54.941 54.000 0.008 0.000 0.830 408 D CB 0.015 40.814 40.800 -0.002 0.000 0.959 408 D HN -0.005 nan 8.370 nan 0.000 0.452 409 I N 0.572 121.132 120.570 -0.016 0.000 2.226 409 I HA -0.210 3.960 4.170 0.000 0.000 0.245 409 I C 2.573 178.713 176.117 0.040 0.000 1.100 409 I CA 0.843 62.135 61.300 -0.013 0.000 1.374 409 I CB -1.190 36.771 38.000 -0.066 0.000 1.057 409 I HN 0.256 nan 8.210 nan 0.000 0.413 410 L N 0.452 121.694 121.223 0.032 0.000 2.012 410 L HA -0.270 4.070 4.340 0.000 0.000 0.210 410 L C 2.414 179.352 176.870 0.114 0.000 1.073 410 L CA 1.846 56.728 54.840 0.071 0.000 0.748 410 L CB -0.571 41.511 42.059 0.037 0.000 0.891 410 L HN 0.268 nan 8.230 nan 0.000 0.431 411 D N 0.182 120.621 120.400 0.066 0.000 2.104 411 D HA -0.209 4.431 4.640 0.000 0.000 0.194 411 D C 2.250 178.581 176.300 0.050 0.000 0.994 411 D CA 1.564 55.594 54.000 0.051 0.000 0.830 411 D CB 0.071 40.889 40.800 0.030 0.000 0.959 411 D HN 0.113 nan 8.370 nan 0.000 0.452 412 R N -1.277 119.254 120.500 0.052 0.000 2.081 412 R HA -0.162 4.178 4.340 0.000 0.000 0.235 412 R C 2.404 178.737 176.300 0.055 0.000 1.131 412 R CA 1.386 57.510 56.100 0.040 0.000 0.960 412 R CB -0.633 29.687 30.300 0.033 0.000 0.856 412 R HN 0.335 nan 8.270 nan 0.000 0.436 413 Y N 2.237 122.525 120.300 -0.020 0.000 2.128 413 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 413 Y C 1.852 177.745 175.900 -0.012 0.000 1.154 413 Y CA 1.613 59.702 58.100 -0.018 0.000 1.149 413 Y CB -0.260 38.189 38.460 -0.017 0.000 0.976 413 Y HN 0.039 nan 8.280 nan 0.000 0.505 414 N N 0.377 119.072 118.700 -0.008 0.000 2.166 414 N HA -0.191 4.549 4.740 0.000 0.000 0.186 414 N C 2.060 177.498 175.510 -0.120 0.000 1.019 414 N CA 1.445 54.441 53.050 -0.090 0.000 0.856 414 N CB -0.528 37.978 38.487 0.032 0.000 0.993 414 N HN 0.437 nan 8.380 nan 0.000 0.426 415 R N 1.198 121.656 120.500 -0.071 0.000 2.092 415 R HA -0.004 4.336 4.340 0.000 0.000 0.231 415 R C 2.265 178.508 176.300 -0.094 0.000 1.119 415 R CA 0.599 56.662 56.100 -0.062 0.000 0.970 415 R CB -0.341 29.940 30.300 -0.032 0.000 0.864 415 R HN 0.204 nan 8.270 nan 0.000 0.440 416 L N 0.934 122.079 121.223 -0.130 0.000 1.994 416 L HA -0.191 4.149 4.340 0.000 0.000 0.208 416 L C 2.092 178.849 176.870 -0.189 0.000 1.071 416 L CA 1.549 56.303 54.840 -0.143 0.000 0.745 416 L CB -0.275 41.692 42.059 -0.153 0.000 0.892 416 L HN 0.127 nan 8.230 nan 0.000 0.431 417 K N 0.241 120.451 120.400 -0.317 0.000 2.097 417 K HA -0.125 4.195 4.320 0.000 0.000 0.206 417 K C 2.051 178.555 176.600 -0.159 0.000 1.049 417 K CA 1.346 57.460 56.287 -0.288 0.000 0.933 417 K CB -0.578 31.666 32.500 -0.427 0.000 0.717 417 K HN 0.458 nan 8.250 nan 0.000 0.442 418 A N 1.633 124.375 122.820 -0.131 0.000 2.032 418 A HA -0.196 4.124 4.320 0.000 0.000 0.221 418 A C 1.849 179.394 177.584 -0.065 0.000 1.165 418 A CA 1.628 53.617 52.037 -0.079 0.000 0.645 418 A CB -0.332 18.632 19.000 -0.061 0.000 0.807 418 A HN 0.326 nan 8.150 nan 0.000 0.453 419 K N 0.350 120.707 120.400 -0.072 0.000 2.486 419 K HA -0.046 4.274 4.320 0.000 0.000 0.194 419 K C -0.078 176.489 176.600 -0.056 0.000 1.033 419 K CA 0.517 56.771 56.287 -0.055 0.000 1.004 419 K CB 0.014 32.482 32.500 -0.052 0.000 0.798 419 K HN 0.574 nan 8.250 nan 0.000 0.495 420 K N 1.183 121.543 120.400 -0.067 0.000 3.834 420 K HA -0.244 4.076 4.320 0.000 0.000 0.276 420 K C -1.238 175.324 176.600 -0.063 0.000 0.850 420 K CA 1.029 57.278 56.287 -0.063 0.000 0.704 420 K CB -1.919 30.550 32.500 -0.052 0.000 1.644 420 K HN 0.256 nan 8.250 nan 0.000 0.440 421 R N 1.055 121.520 120.500 -0.058 0.000 2.490 421 R HA 0.299 4.640 4.340 0.000 0.000 0.278 421 R C 0.570 176.837 176.300 -0.054 0.000 1.069 421 R CA -0.929 55.143 56.100 -0.047 0.000 1.080 421 R CB 0.699 30.987 30.300 -0.019 0.000 1.030 421 R HN 0.256 nan 8.270 nan 0.000 0.491 422 R N 0.991 121.441 120.500 -0.083 0.000 2.539 422 R HA 0.165 4.505 4.340 0.000 0.000 0.275 422 R C 0.267 176.592 176.300 0.041 0.000 1.077 422 R CA 0.092 56.130 56.100 -0.104 0.000 1.097 422 R CB 1.104 31.197 30.300 -0.345 0.000 1.018 422 R HN 0.809 nan 8.270 nan 0.000 0.483 423 T N -1.934 112.668 114.554 0.079 0.000 2.864 423 T HA 0.509 4.859 4.350 0.000 0.000 0.289 423 T C 0.097 174.907 174.700 0.182 0.000 1.082 423 T CA -0.896 61.282 62.100 0.131 0.000 1.009 423 T CB 1.251 70.182 68.868 0.105 0.000 1.234 423 T HN 0.182 nan 8.240 nan 0.000 0.526 424 I N 2.036 122.710 120.570 0.173 0.000 2.365 424 I HA 0.338 4.508 4.170 0.000 0.000 0.291 424 I C -0.073 176.177 176.117 0.222 0.000 1.004 424 I CA -0.284 61.124 61.300 0.179 0.000 1.311 424 I CB 1.107 39.136 38.000 0.048 0.000 1.401 424 I HN 0.799 nan 8.210 nan 0.000 0.491 425 D N 8.916 129.539 120.400 0.372 0.000 2.396 425 D HA 0.278 4.918 4.640 0.000 0.000 0.225 425 D C -1.787 174.699 176.300 0.311 0.000 1.121 425 D CA -2.163 52.008 54.000 0.285 0.000 0.853 425 D CB 1.822 42.766 40.800 0.240 0.000 1.043 425 D HN 0.152 nan 8.370 nan 0.000 0.500 426 P HA -0.124 nan 4.420 nan 0.000 0.217 426 P C 0.587 177.976 177.300 0.147 0.000 1.148 426 P CA 1.169 64.352 63.100 0.137 0.000 0.828 426 P CB 0.197 31.944 31.700 0.078 0.000 0.783 427 N N -1.082 117.695 118.700 0.127 0.000 2.453 427 N HA -0.078 4.662 4.740 0.000 0.000 0.183 427 N C 1.407 176.968 175.510 0.084 0.000 1.041 427 N CA 0.447 53.553 53.050 0.093 0.000 0.900 427 N CB -0.183 38.345 38.487 0.068 0.000 0.961 427 N HN 0.132 nan 8.380 nan 0.000 0.443 428 R N 0.168 120.729 120.500 0.102 0.000 2.317 428 R HA 0.123 4.463 4.340 0.000 0.000 0.208 428 R C -0.368 175.971 176.300 0.064 0.000 0.914 428 R CA -0.167 55.907 56.100 -0.043 0.000 1.060 428 R CB 0.183 30.272 30.300 -0.351 0.000 1.015 428 R HN 0.091 nan 8.270 nan 0.000 0.498 429 L N 2.267 123.652 121.223 0.270 0.000 2.295 429 L HA 0.228 4.568 4.340 0.000 0.000 0.288 429 L C -0.647 176.366 176.870 0.239 0.000 1.079 429 L CA -0.027 55.014 54.840 0.335 0.000 0.830 429 L CB 0.515 42.700 42.059 0.210 0.000 1.200 429 L HN -0.051 nan 8.230 nan 0.000 0.438 430 I N 5.981 126.695 120.570 0.240 0.000 2.310 430 I HA 0.290 4.460 4.170 0.000 0.000 0.287 430 I C -0.742 175.577 176.117 0.337 0.000 1.073 430 I CA -0.384 61.040 61.300 0.207 0.000 1.216 430 I CB -0.404 37.675 38.000 0.132 0.000 1.415 430 I HN 0.785 nan 8.210 nan 0.000 0.480 431 W N 7.316 128.660 121.300 0.072 0.000 3.419 431 W HA 0.431 5.091 4.660 0.000 0.000 0.298 431 W C -1.649 174.900 176.519 0.050 0.000 1.260 431 W CA -0.816 56.575 57.345 0.078 0.000 1.199 431 W CB 1.369 30.890 29.460 0.102 0.000 1.349 431 W HN 0.283 nan 8.180 nan 0.000 0.557 432 K N 6.076 126.090 120.400 -0.644 0.000 2.397 432 K HA 0.503 4.823 4.320 0.000 0.000 0.253 432 K C -2.375 173.493 176.600 -1.221 0.000 0.932 432 K CA -1.838 54.049 56.287 -0.668 0.000 0.795 432 K CB 2.162 34.466 32.500 -0.327 0.000 1.159 432 K HN 0.184 nan 8.250 nan 0.000 0.424 433 P HA 0.154 nan 4.420 nan 0.000 0.272 433 P C -2.363 174.690 177.300 -0.411 0.000 1.223 433 P CA -0.833 61.749 63.100 -0.863 0.000 0.784 433 P CB -0.212 31.247 31.700 -0.402 0.000 0.923 434 P HA 0.000 nan 4.420 nan 0.000 0.216 434 P CA 0.000 63.038 63.100 -0.104 0.000 0.800 434 P CB 0.000 31.693 31.700 -0.012 0.000 0.726