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 1mjb_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 VAXILTLPQY DATA SEQUENCE QRMGYGKLLI EFSYELSKKE NKVGSPQKPL 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 5.459 125.369 119.914 -0.006 0.000 2.289 164 V HA 0.249 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 61.623 62.300 -0.008 0.000 0.807 164 V CB 0.742 32.562 31.823 -0.006 0.000 1.044 164 V HN 0.595 nan 8.190 nan 0.000 0.443 165 R N 2.267 122.759 120.500 -0.013 0.000 2.528 165 R HA 0.377 4.717 4.340 0.000 0.000 0.271 165 R C -0.103 176.194 176.300 -0.005 0.000 1.056 165 R CA -0.546 55.548 56.100 -0.010 0.000 1.117 165 R CB 1.126 31.414 30.300 -0.020 0.000 1.085 165 R HN 0.609 nan 8.270 nan 0.000 0.530 166 N N 0.515 119.222 118.700 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 0.636 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 2.690 123.899 121.223 -0.023 0.000 2.433 167 L HA 0.321 4.661 4.340 0.000 0.000 0.284 167 L C 0.228 177.060 176.870 -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 4.877 123.557 118.700 -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 53.214 53.050 -0.006 0.000 0.879 168 N CB 0.299 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 0.293 120.780 120.500 -0.021 0.000 2.604 169 R HA 0.415 4.755 4.340 0.000 0.000 0.261 169 R C -1.203 175.059 176.300 -0.063 0.000 1.080 169 R CA -0.723 55.363 56.100 -0.023 0.000 0.917 169 R CB 0.621 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 59.851 61.300 -0.142 0.000 1.137 170 I CB 1.890 39.811 38.000 -0.131 0.000 1.310 170 I HN 0.537 nan 8.210 nan 0.000 0.445 171 I N 6.349 126.742 120.570 -0.294 0.000 2.328 171 I HA 0.379 4.549 4.170 0.000 0.000 0.287 171 I C -0.427 175.553 176.117 -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 39.031 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 0.517 176.857 176.300 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 33.459 32.600 0.010 0.000 1.447 172 M HN 0.839 nan 8.290 nan 0.000 0.407 173 G N 4.383 113.201 108.800 0.031 0.000 2.556 173 G HA2 -0.371 3.590 3.960 0.000 0.000 0.283 173 G HA3 -0.371 3.590 3.960 0.000 0.000 0.283 173 G C 0.246 175.120 174.900 -0.044 0.000 1.177 173 G CA 0.578 45.706 45.100 0.046 0.000 0.978 173 G HN 0.910 nan 8.290 nan 0.000 0.554 174 K N -0.004 120.278 120.400 -0.196 0.000 2.459 174 K HA 0.262 4.583 4.320 0.000 0.000 0.193 174 K C 0.257 176.619 176.600 -0.396 0.000 1.030 174 K CA 0.357 56.453 56.287 -0.319 0.000 1.026 174 K CB 0.100 32.342 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 -0.206 175.611 175.900 -0.139 0.000 1.111 175 Y CA -0.914 57.107 58.100 -0.132 0.000 1.179 175 Y CB 1.267 39.622 38.460 -0.175 0.000 1.201 175 Y HN 0.071 nan 8.280 nan 0.000 0.483 176 E N 4.328 124.542 120.200 0.023 0.000 2.149 176 E HA 0.434 4.784 4.350 0.000 0.000 0.255 176 E C -1.486 175.116 176.600 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 30.073 29.700 -0.081 0.000 1.164 176 E HN 0.611 nan 8.360 nan 0.000 0.422 177 I N 3.456 124.029 120.570 0.006 0.000 2.359 177 I HA 0.209 4.379 4.170 0.000 0.000 0.294 177 I C 0.144 176.311 176.117 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 54.679 56.400 0.138 0.000 0.817 178 E CB 0.733 30.509 29.700 0.126 0.000 1.080 178 E HN 0.285 nan 8.360 nan 0.000 0.397 179 P HA -0.078 nan 4.420 nan 0.000 0.270 179 P C -0.163 177.249 177.300 0.187 0.000 1.223 179 P CA -0.100 62.956 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 -0.046 121.178 121.300 -0.127 0.000 2.683 180 W HA 0.191 4.851 4.660 0.000 0.000 0.267 180 W C 0.219 176.458 176.519 -0.466 0.000 1.243 180 W CA 0.626 57.842 57.345 -0.214 0.000 1.380 180 W CB -0.867 28.538 29.460 -0.091 0.000 1.063 180 W HN 0.330 nan 8.180 nan 0.000 0.599 181 Y N -1.919 118.453 120.300 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 0.021 0.000 1.084 181 Y CA -2.285 55.869 58.100 0.090 0.000 1.068 181 Y CB 0.646 39.165 38.460 0.099 0.000 1.294 181 Y HN -0.353 nan 8.280 nan 0.000 0.480 182 F N 1.300 121.329 119.950 0.130 0.000 2.443 182 F HA 0.499 5.026 4.527 0.000 0.000 0.353 182 F C 0.189 175.976 175.800 -0.022 0.000 1.101 182 F CA 0.329 58.344 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 0.279 nan 8.300 nan 0.000 0.557 183 S N 6.405 121.588 115.700 -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 56.154 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 -0.755 176.240 177.300 -0.509 0.000 1.647 184 P CA -0.113 62.779 63.100 -0.346 0.000 0.865 184 P CB -0.901 30.773 31.700 -0.043 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 -1.706 55.973 58.100 -0.701 0.000 1.469 185 Y CB -0.056 37.946 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 -0.703 176.572 177.300 -0.041 0.000 1.765 186 P CA 0.480 63.540 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 -2.369 118.159 120.570 -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 -1.846 59.426 61.300 -0.046 0.000 1.050 187 I CB 2.267 40.200 38.000 -0.110 0.000 1.239 187 I HN -0.155 nan 8.210 nan 0.000 0.439 188 E N 3.816 124.003 120.200 -0.020 0.000 2.354 188 E HA 0.342 4.692 4.350 0.000 0.000 0.269 188 E C -1.290 175.288 176.600 -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 0.614 nan 8.360 nan 0.000 0.416 189 L N 4.974 126.184 121.223 -0.022 0.000 2.319 189 L HA 0.335 4.675 4.340 0.000 0.000 0.280 189 L C 0.545 177.394 176.870 -0.035 0.000 1.099 189 L CA -0.239 54.584 54.840 -0.027 0.000 0.828 189 L CB 0.685 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 -2.648 111.873 114.554 -0.056 0.000 2.645 190 T HA 0.242 4.592 4.350 0.000 0.000 0.273 190 T C 0.406 175.077 174.700 -0.048 0.000 0.960 190 T CA -0.470 61.599 62.100 -0.052 0.000 1.051 190 T CB 1.343 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 -0.779 119.599 120.400 -0.037 0.000 2.349 191 D HA 0.084 4.724 4.640 0.000 0.000 0.224 191 D C 0.227 176.514 176.300 -0.022 0.000 1.029 191 D CA 0.100 54.089 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 0.717 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 -0.394 176.112 176.600 -0.156 0.000 0.963 192 E CA -0.634 55.697 56.400 -0.115 0.000 0.837 192 E CB 1.209 30.718 29.700 -0.319 0.000 1.183 192 E HN 0.089 nan 8.360 nan 0.000 0.403 193 D N 0.845 121.203 120.400 -0.071 0.000 2.623 193 D HA 0.114 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 -0.426 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 -0.108 119.788 119.950 -0.090 0.000 2.629 194 F HA 0.779 5.306 4.527 0.000 0.000 0.316 194 F C -1.116 174.596 175.800 -0.146 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 0.000 0.000 1.246 195 I CA -1.150 60.142 61.300 -0.013 0.000 1.010 195 I CB 2.493 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 4.461 124.833 120.300 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 -0.629 57.473 58.100 0.004 0.000 1.150 196 Y CB 1.625 40.021 38.460 -0.105 0.000 1.200 196 Y HN 0.292 nan 8.280 nan 0.000 0.472 197 I N 3.607 124.220 120.570 0.072 0.000 2.410 197 I HA 0.087 4.257 4.170 0.000 0.000 0.286 197 I C -0.211 175.987 176.117 0.136 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 5.803 126.398 120.400 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 42.630 40.800 0.561 0.000 1.147 198 D HN 0.534 nan 8.370 nan 0.000 0.478 199 D N 2.871 123.327 120.400 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 0.773 54.730 54.000 -0.072 0.000 0.917 199 D CB -0.283 40.423 40.800 -0.156 0.000 0.890 199 D HN 0.424 nan 8.370 nan 0.000 0.532 200 F N -0.048 120.029 119.950 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 0.671 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 -2.152 112.681 114.554 0.466 0.000 3.054 201 T HA 0.040 4.390 4.350 0.000 0.000 0.259 201 T C 1.072 175.835 174.700 0.104 0.000 1.092 201 T CA 0.453 62.791 62.100 0.396 0.000 1.121 201 T CB 0.100 69.146 68.868 0.296 0.000 0.912 201 T HN 0.062 nan 8.240 nan 0.000 0.489 202 L N -0.414 120.837 121.223 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 55.412 54.840 -0.133 0.000 1.033 202 L CB -2.320 39.418 42.059 -0.535 0.000 2.030 202 L HN 0.547 nan 8.230 nan 0.000 0.762 203 Q N 0.551 120.314 119.800 -0.062 0.000 2.392 203 Q HA 0.392 4.732 4.340 0.000 0.000 0.262 203 Q C -0.327 175.433 176.000 -0.401 0.000 1.003 203 Q CA 0.208 55.803 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 1.094 121.097 120.300 -0.495 0.000 2.361 204 Y HA 0.763 5.314 4.550 0.000 0.000 0.332 204 Y C -1.028 174.417 175.900 -0.758 0.000 1.101 204 Y CA -1.358 56.495 58.100 -0.413 0.000 1.137 204 Y CB 0.873 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 0.307 120.348 119.950 0.151 0.000 2.569 205 F HA 0.562 5.089 4.527 0.000 0.000 0.312 205 F C 0.917 176.814 175.800 0.162 0.000 1.109 205 F CA -1.108 56.965 58.000 0.120 0.000 0.919 205 F CB 2.539 41.618 39.000 0.132 0.000 1.211 205 F HN 0.800 nan 8.300 nan 0.000 0.446 206 G N 0.406 109.355 108.800 0.248 0.000 2.623 206 G HA2 0.145 4.105 3.960 0.000 0.000 0.214 206 G HA3 0.145 4.105 3.960 0.000 0.000 0.214 206 G C 0.102 175.108 174.900 0.176 0.000 1.138 206 G CA 0.554 45.715 45.100 0.101 0.000 0.794 206 G HN 0.561 nan 8.290 nan 0.000 0.535 207 S N -1.152 114.710 115.700 0.271 0.000 2.526 207 S HA 0.458 4.928 4.470 0.000 0.000 0.293 207 S C 0.674 175.343 174.600 0.114 0.000 1.092 207 S CA -0.616 57.732 58.200 0.246 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 1.850 57.849 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 0.787 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 -0.394 32.100 32.500 -0.010 0.000 0.712 209 K HN 0.202 nan 8.250 nan 0.000 0.441 210 Q N 0.322 120.102 119.800 -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 1.707 57.510 55.803 -0.001 0.000 0.840 210 Q CB -0.467 28.373 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 1.843 59.259 58.100 -1.141 0.000 1.148 211 Y CB -0.173 37.825 38.460 -0.769 0.000 0.972 211 Y HN 0.098 nan 8.280 nan 0.000 0.504 212 E N 0.250 120.082 120.200 -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 0.469 120.825 120.500 -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 1.435 57.437 56.100 -0.164 0.000 0.960 213 R CB -0.453 29.815 30.300 -0.054 0.000 0.858 213 R HN 0.275 nan 8.270 nan 0.000 0.439 214 Y N -0.390 119.715 120.300 -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 0.872 58.844 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 0.196 nan 8.270 nan 0.000 0.446 216 K N 0.372 120.664 120.400 -0.180 0.000 2.211 216 K HA -0.052 4.268 4.320 0.000 0.000 0.203 216 K C 0.293 176.825 176.600 -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 0.153 nan 8.250 nan 0.000 0.451 217 K N 0.839 121.167 120.400 -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 0.468 32.910 32.500 -0.098 0.000 0.931 217 K HN 0.063 nan 8.250 nan 0.000 0.507 218 C N 2.906 122.157 119.300 -0.081 0.000 2.464 218 C HA 0.313 4.773 4.460 0.000 0.000 0.370 218 C C 0.338 175.270 174.990 -0.095 0.000 1.267 218 C CA 0.196 59.161 59.018 -0.088 0.000 1.781 218 C CB -1.218 26.474 27.740 -0.080 0.000 2.431 218 C HN 0.764 nan 8.230 nan 0.000 0.556 219 T N 5.543 120.018 114.554 -0.132 0.000 2.889 219 T HA 0.518 4.868 4.350 0.000 0.000 0.315 219 T C -0.842 173.691 174.700 -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 2.302 123.324 121.223 -0.334 0.000 2.467 220 L HA 0.447 4.787 4.340 0.000 0.000 0.270 220 L C 1.421 177.897 176.870 -0.656 0.000 1.205 220 L CA 0.538 55.083 54.840 -0.493 0.000 0.828 220 L CB 0.217 41.890 42.059 -0.643 0.000 1.101 220 L HN 0.719 nan 8.230 nan 0.000 0.479 221 R N 3.215 123.292 120.500 -0.704 0.000 3.863 221 R HA 0.251 4.591 4.340 0.000 0.000 0.304 221 R C -0.873 175.222 176.300 -0.342 0.000 1.485 221 R CA -0.106 55.422 56.100 -0.952 0.000 1.355 221 R CB -0.496 29.319 30.300 -0.809 0.000 1.457 221 R HN 0.770 nan 8.270 nan 0.000 0.669 222 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 -0.726 0.000 1.400 222 H CA -2.308 53.408 56.048 -0.553 0.000 1.182 222 H CB 0.771 29.876 29.762 -1.094 0.000 1.865 222 H HN -0.170 nan 8.280 nan 0.000 0.512 223 P HA 0.028 nan 4.420 nan 0.000 0.265 223 P C -2.303 174.455 177.300 -0.904 0.000 1.187 223 P CA -0.717 61.794 63.100 -0.982 0.000 0.766 223 P CB 0.143 31.345 31.700 -0.830 0.000 0.820 224 P HA 0.138 nan 4.420 nan 0.000 0.237 224 P C -0.030 177.052 177.300 -0.362 0.000 1.788 224 P CA 0.539 63.258 63.100 -0.634 0.000 1.061 224 P CB -0.083 31.199 31.700 -0.697 0.000 1.967 225 G N 1.797 110.507 108.800 -0.151 0.000 2.606 225 G HA2 0.207 4.167 3.960 0.000 0.000 0.300 225 G HA3 0.207 4.167 3.960 0.000 0.000 0.300 225 G C -1.250 173.766 174.900 0.194 0.000 1.360 225 G CA -0.649 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 1.064 119.856 118.700 0.153 0.000 2.497 226 N HA 0.146 4.886 4.740 0.000 0.000 0.271 226 N C -0.352 175.204 175.510 0.076 0.000 1.142 226 N CA -0.004 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 0.634 nan 8.380 nan 0.000 0.462 227 E N 3.106 123.264 120.200 -0.071 0.000 1.932 227 E HA 0.054 4.404 4.350 0.000 0.000 0.275 227 E C 1.055 177.585 176.600 -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 29.329 29.700 -0.560 0.000 1.059 227 E HN 0.606 nan 8.360 nan 0.000 0.400 228 I N 2.064 122.649 120.570 0.026 0.000 3.793 228 I HA 0.218 4.388 4.170 0.000 0.000 0.315 228 I C -0.344 175.938 176.117 0.274 0.000 1.275 228 I CA -0.168 61.253 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 -1.102 174.815 175.900 0.027 0.000 1.100 229 Y CA -1.090 57.086 58.100 0.127 0.000 1.034 229 Y CB 1.293 39.922 38.460 0.282 0.000 1.285 229 Y HN 0.071 nan 8.280 nan 0.000 0.440 230 R N 5.043 125.274 120.500 -0.448 0.000 2.585 230 R HA 0.291 4.631 4.340 0.000 0.000 0.288 230 R C -2.081 174.024 176.300 -0.325 0.000 1.194 230 R CA -0.405 55.547 56.100 -0.246 0.000 1.006 230 R CB 0.802 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 1.604 121.918 120.400 -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 0.953 177.360 176.300 0.180 0.000 0.968 232 D CA 0.772 54.832 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 1.404 121.738 120.300 0.057 0.000 2.506 233 Y HA 0.164 4.714 4.550 0.000 0.000 0.287 233 Y C 0.875 176.787 175.900 0.021 0.000 1.147 233 Y CA 0.516 58.650 58.100 0.056 0.000 1.241 233 Y CB 0.513 39.030 38.460 0.096 0.000 1.279 233 Y HN -0.067 nan 8.280 nan 0.000 0.527 234 V N -2.455 117.514 119.914 0.091 0.000 3.181 234 V HA 0.804 4.924 4.120 0.000 0.000 0.308 234 V C -0.673 175.456 176.094 0.058 0.000 1.214 234 V CA -0.909 61.342 62.300 -0.082 0.000 1.053 234 V CB 1.571 33.270 31.823 -0.207 0.000 1.069 234 V HN -0.052 nan 8.190 nan 0.000 0.441 235 S N 0.394 116.053 115.700 -0.068 0.000 2.570 235 S HA 0.882 5.352 4.470 0.000 0.000 0.286 235 S C -1.427 172.990 174.600 -0.305 0.000 1.099 235 S CA -0.256 57.909 58.200 -0.059 0.000 0.913 235 S CB 1.588 64.746 63.200 -0.071 0.000 1.085 235 S HN 0.629 nan 8.310 nan 0.000 0.480 236 F N 1.655 121.406 119.950 -0.331 0.000 2.507 236 F HA 0.607 5.134 4.527 0.000 0.000 0.325 236 F C -0.919 174.607 175.800 -0.456 0.000 1.116 236 F CA -0.645 57.120 58.000 -0.393 0.000 0.930 236 F CB 1.179 39.705 39.000 -0.789 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 0.110 175.890 175.800 -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 4.816 125.078 120.200 0.103 0.000 2.115 238 E HA 0.511 4.861 4.350 0.000 0.000 0.282 238 E C -1.194 175.366 176.600 -0.068 0.000 0.987 238 E CA -0.288 56.029 56.400 -0.137 0.000 0.797 238 E CB 0.727 30.439 29.700 0.021 0.000 1.086 238 E HN 0.593 nan 8.360 nan 0.000 0.397 239 I N 3.653 124.156 120.570 -0.113 0.000 2.436 239 I HA 0.172 4.342 4.170 0.000 0.000 0.289 239 I C -0.366 175.809 176.117 0.098 0.000 1.010 239 I CA -0.992 60.307 61.300 -0.000 0.000 1.098 239 I CB 1.730 39.723 38.000 -0.013 0.000 1.266 239 I HN 0.474 nan 8.210 nan 0.000 0.434 240 D N 4.898 125.357 120.400 0.097 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 0.187 0.000 1.171 240 D CA -0.053 54.034 54.000 0.145 0.000 0.856 240 D CB 1.916 42.776 40.800 0.100 0.000 1.090 240 D HN 0.735 nan 8.370 nan 0.000 0.476 241 G N 4.641 113.640 108.800 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 1.462 176.457 174.900 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 0.258 120.837 120.500 0.132 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 1.448 57.592 56.100 0.073 0.000 0.981 242 R CB -0.295 30.044 30.300 0.064 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 0.370 176.976 176.600 0.010 0.000 1.039 243 K CA 0.420 56.723 56.287 0.027 0.000 1.001 243 K CB 0.528 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 0.271 120.081 119.800 0.017 0.000 2.805 244 Q HA 0.198 4.538 4.340 0.000 0.000 0.360 244 Q C 0.183 176.192 176.000 0.014 0.000 0.832 244 Q CA -0.043 55.766 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 -0.290 120.202 120.500 -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 2.249 58.308 56.100 -0.068 0.000 0.943 245 R CB -0.148 30.093 30.300 -0.098 0.000 0.850 245 R HN 0.216 nan 8.270 nan 0.000 0.433 246 T N -0.088 114.440 114.554 -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 1.548 63.627 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 0.909 122.116 121.300 -0.154 0.000 2.335 247 W HA -0.194 4.466 4.660 0.000 0.000 0.311 247 W C 2.543 178.894 176.519 -0.279 0.000 1.213 247 W CA 0.724 57.959 57.345 -0.183 0.000 1.274 247 W CB -0.740 28.614 29.460 -0.177 0.000 1.148 247 W HN 0.220 nan 8.180 nan 0.000 0.498 248 C N -0.010 119.226 119.300 -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 -0.469 0.000 1.305 248 C CA 1.103 59.814 59.018 -0.512 0.000 1.757 248 C CB -1.386 25.979 27.740 -0.626 0.000 1.962 248 C HN 0.324 nan 8.230 nan 0.000 0.499 249 R N 0.983 121.328 120.500 -0.259 0.000 2.092 249 R HA -0.075 4.265 4.340 0.000 0.000 0.231 249 R C 1.933 178.133 176.300 -0.168 0.000 1.119 249 R CA 1.249 57.281 56.100 -0.113 0.000 0.970 249 R CB -0.290 29.984 30.300 -0.044 0.000 0.864 249 R HN 0.564 nan 8.270 nan 0.000 0.440 250 N N 0.926 119.467 118.700 -0.265 0.000 2.166 250 N HA -0.159 4.581 4.740 0.000 0.000 0.186 250 N C 1.725 176.968 175.510 -0.444 0.000 1.019 250 N CA 0.840 53.710 53.050 -0.300 0.000 0.856 250 N CB -0.173 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 0.393 121.220 121.223 -0.660 0.000 2.046 251 L HA -0.158 4.182 4.340 0.000 0.000 0.208 251 L C 1.817 178.410 176.870 -0.461 0.000 1.077 251 L CA 1.267 55.679 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 -0.232 118.844 119.300 -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 0.314 59.217 59.018 -0.191 0.000 1.738 252 C CB -0.831 26.874 27.740 -0.058 0.000 1.987 252 C HN 0.491 nan 8.230 nan 0.000 0.492 253 L N 0.155 121.119 121.223 -0.433 0.000 2.056 253 L HA -0.144 4.196 4.340 0.000 0.000 0.207 253 L C 2.549 179.105 176.870 -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 -0.961 120.102 121.223 -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 1.929 56.751 54.840 -0.031 0.000 0.747 254 L CB -0.589 41.458 42.059 -0.021 0.000 0.896 254 L HN 0.137 nan 8.230 nan 0.000 0.432 255 S N -0.543 115.155 115.700 -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 0.222 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 0.687 176.973 176.870 -0.975 0.000 1.134 257 L CA 0.753 55.143 54.840 -0.750 0.000 0.807 257 L CB -0.127 41.236 42.059 -1.161 0.000 0.927 257 L HN 0.129 nan 8.230 nan 0.000 0.447 258 F N -1.041 118.874 119.950 -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 0.364 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 0.030 121.301 121.223 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 -0.586 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 0.495 120.319 120.400 -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 -0.269 0.000 0.978 260 D CA 1.556 54.984 54.000 -0.953 0.000 0.833 260 D CB 0.315 40.882 40.800 -0.388 0.000 0.961 260 D HN 0.612 nan 8.370 nan 0.000 0.470 261 H N -1.512 117.426 119.070 -0.220 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 -0.089 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 3.028 123.045 120.400 -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 2.074 116.538 114.554 -0.149 0.000 2.855 263 T HA 0.015 4.365 4.350 0.000 0.000 0.322 263 T C 0.228 174.925 174.700 -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 6.455 127.697 121.223 0.033 0.000 2.806 264 L HA -0.019 4.321 4.340 0.000 0.000 0.282 264 L C 1.043 177.929 176.870 0.028 0.000 1.166 264 L CA 0.485 55.341 54.840 0.027 0.000 0.969 264 L CB -0.584 41.486 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 1.584 59.661 58.100 -0.038 0.000 1.229 265 Y CB -1.080 37.304 38.460 -0.126 0.000 0.980 265 Y HN 0.708 nan 8.280 nan 0.000 0.540 266 Y N 1.584 121.359 120.300 -0.874 0.000 2.293 266 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 266 Y C 0.297 176.082 175.900 -0.191 0.000 1.137 266 Y CA 1.219 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 0.170 120.573 120.400 0.006 0.000 2.468 267 D HA 0.112 4.752 4.640 0.000 0.000 0.218 267 D C 1.062 177.481 176.300 0.199 0.000 1.155 267 D CA 0.230 54.281 54.000 0.085 0.000 0.924 267 D CB 0.920 41.802 40.800 0.137 0.000 1.029 267 D HN 0.227 nan 8.370 nan 0.000 0.515 268 V N -1.091 118.920 119.914 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 62.719 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 2.280 122.807 120.400 0.211 0.000 2.149 269 D HA -0.100 4.540 4.640 0.000 0.000 0.194 269 D C -0.472 175.886 176.300 0.097 0.000 1.001 269 D CA 2.181 56.265 54.000 0.139 0.000 0.849 269 D CB -1.577 39.266 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 0.543 63.480 63.100 -0.271 0.000 0.765 270 P CB 0.037 31.452 31.700 -0.475 0.000 0.936 271 F N -1.290 118.684 119.950 0.040 0.000 2.556 271 F HA 0.456 4.983 4.527 0.000 0.000 0.327 271 F C 0.365 176.121 175.800 -0.074 0.000 1.059 271 F CA -1.209 56.731 58.000 -0.100 0.000 0.953 271 F CB 1.042 39.785 39.000 -0.429 0.000 1.227 271 F HN -0.427 nan 8.300 nan 0.000 0.478 272 L N 1.984 123.245 121.223 0.063 0.000 2.341 272 L HA 0.518 4.858 4.340 0.000 0.000 0.278 272 L C -1.366 175.391 176.870 -0.188 0.000 1.005 272 L CA -0.561 54.297 54.840 0.029 0.000 0.818 272 L CB 1.452 43.581 42.059 0.115 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 -0.598 174.964 175.800 -0.397 0.000 1.121 273 F CA -0.589 57.356 58.000 -0.092 0.000 0.997 273 F CB 1.150 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 2.200 122.460 120.300 -0.068 0.000 2.478 274 Y HA 0.433 4.983 4.550 0.000 0.000 0.329 274 Y C -0.293 175.600 175.900 -0.013 0.000 0.967 274 Y CA -0.945 57.041 58.100 -0.190 0.000 1.255 274 Y CB 0.977 38.999 38.460 -0.730 0.000 1.103 274 Y HN 0.482 nan 8.280 nan 0.000 0.497 275 C N 4.998 124.420 119.300 0.204 0.000 2.295 275 C HA 0.537 4.997 4.460 0.000 0.000 0.331 275 C C 0.369 175.364 174.990 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 4.059 123.529 119.600 -0.218 0.000 2.300 276 M HA 0.479 4.959 4.480 0.000 0.000 0.348 276 M C 0.145 176.239 176.300 -0.344 0.000 1.151 276 M CA 0.314 55.220 55.300 -0.656 0.000 1.046 276 M CB 1.195 33.202 32.600 -0.989 0.000 1.647 276 M HN 0.931 nan 8.290 nan 0.000 0.451 277 T N 2.198 116.591 114.554 -0.268 0.000 2.908 277 T HA 0.612 4.962 4.350 0.000 0.000 0.290 277 T C -0.551 173.990 174.700 -0.265 0.000 1.034 277 T CA -1.080 60.943 62.100 -0.127 0.000 1.010 277 T CB 1.805 70.818 68.868 0.241 0.000 1.068 277 T HN 0.694 nan 8.240 nan 0.000 0.481 278 R N 1.491 121.802 120.500 -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 -0.724 55.145 56.100 -0.386 0.000 0.867 278 R CB 1.700 31.687 30.300 -0.522 0.000 1.124 278 R HN 0.646 nan 8.270 nan 0.000 0.450 279 R N 1.818 122.193 120.500 -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 55.277 56.100 -0.216 0.000 0.880 279 R CB 1.250 31.352 30.300 -0.329 0.000 1.100 279 R HN 0.486 nan 8.270 nan 0.000 0.453 280 D N 0.565 120.970 120.400 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 0.805 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 0.171 120.420 120.200 0.081 0.000 2.418 281 E HA -0.099 4.251 4.350 0.000 0.000 0.197 281 E C 1.154 177.800 176.600 0.078 0.000 1.026 281 E CA 0.735 57.172 56.400 0.061 0.000 0.862 281 E CB -0.055 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 0.167 121.472 121.223 0.136 0.000 2.607 282 L HA 0.316 4.656 4.340 0.000 0.000 0.228 282 L C 1.191 178.111 176.870 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 -1.545 107.242 108.800 -0.022 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 0.239 nan 8.290 nan 0.000 0.559 284 H N 1.046 119.994 119.070 -0.204 0.000 2.582 284 H HA 0.662 5.218 4.556 0.000 0.000 0.345 284 H C 0.021 175.094 175.328 -0.425 0.000 1.104 284 H CA 0.204 56.135 56.048 -0.194 0.000 1.390 284 H CB 0.846 30.633 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 1.535 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 4.539 125.797 121.223 0.057 0.000 2.534 286 L HA -0.022 4.319 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 0.281 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 2.099 121.888 119.914 -0.209 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 -0.197 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 0.115 0.000 0.796 288 G HN 1.207 nan 8.290 nan 0.000 0.494 289 Y N -1.544 118.826 120.300 0.118 0.000 2.750 289 Y HA 0.801 5.351 4.550 0.000 0.000 0.335 289 Y C -1.962 174.113 175.900 0.293 0.000 1.252 289 Y CA -2.117 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 1.490 nan 8.280 nan 0.000 0.451 290 F N 0.471 120.455 119.950 0.056 0.000 2.596 290 F HA 0.833 5.360 4.527 0.000 0.000 0.311 290 F C -1.185 174.793 175.800 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 2.410 118.321 115.700 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 0.331 120.922 120.400 0.319 0.000 2.550 292 K HA 0.230 4.550 4.320 0.000 0.000 0.252 292 K C -1.323 175.470 176.600 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 2.941 123.277 120.200 0.227 0.000 2.376 293 E HA -0.007 4.343 4.350 0.000 0.000 0.266 293 E C 0.273 176.883 176.600 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 1.621 121.994 120.400 -0.046 0.000 2.147 294 K HA -0.125 4.195 4.320 0.000 0.000 0.205 294 K C 0.529 177.143 176.600 0.022 0.000 1.049 294 K CA 0.967 57.273 56.287 0.031 0.000 0.936 294 K CB 0.187 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 -0.033 0.000 0.923 295 E CA -0.300 56.088 56.400 -0.021 0.000 0.798 295 E CB 1.523 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 5.065 4.470 0.000 0.000 0.316 296 S C 0.976 175.522 174.600 -0.091 0.000 1.084 296 S CA 0.186 58.364 58.200 -0.038 0.000 1.107 296 S CB 1.031 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 3.889 126.648 122.820 -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 1.457 53.428 52.037 -0.111 0.000 0.644 297 A CB -0.279 18.673 19.000 -0.080 0.000 0.805 297 A HN 0.856 nan 8.150 nan 0.000 0.449 298 D N -1.302 118.889 120.400 -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 0.903 54.562 54.000 -0.569 0.000 0.856 298 D CB 0.112 40.231 40.800 -1.134 0.000 0.922 298 D HN 0.562 nan 8.370 nan 0.000 0.518 299 G N 1.405 110.016 108.800 -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 -0.224 44.791 45.100 -0.142 0.000 0.724 299 G HN 0.429 nan 8.290 nan 0.000 0.514 300 Y N 0.710 121.013 120.300 0.006 0.000 2.544 300 Y HA 0.111 4.662 4.550 0.000 0.000 0.330 300 Y C 1.753 177.646 175.900 -0.011 0.000 1.136 300 Y CA -0.099 57.999 58.100 -0.004 0.000 1.417 300 Y CB 0.541 39.012 38.460 0.018 0.000 1.229 300 Y HN 0.342 nan 8.280 nan 0.000 0.532 301 N N 1.280 120.037 118.700 0.095 0.000 2.336 301 N HA 0.049 4.789 4.740 0.000 0.000 0.189 301 N C -0.782 174.692 175.510 -0.060 0.000 1.113 301 N CA 0.338 53.370 53.050 -0.030 0.000 0.858 301 N CB 0.459 38.832 38.487 -0.190 0.000 0.970 301 N HN 0.290 nan 8.380 nan 0.000 0.471 302 V N -0.166 119.751 119.914 0.005 0.000 2.969 302 V HA 0.696 4.816 4.120 0.000 0.000 0.304 302 V C -0.506 175.635 176.094 0.078 0.000 1.192 302 V CA -1.084 61.237 62.300 0.034 0.000 0.962 302 V CB 1.503 33.262 31.823 -0.105 0.000 1.045 302 V HN 0.377 nan 8.190 nan 0.000 0.428 306 L N 5.698 126.744 121.223 -0.295 0.000 2.513 306 L HA 0.686 5.026 4.340 0.000 0.000 0.261 306 L C -1.511 175.344 176.870 -0.025 0.000 0.945 306 L CA 0.258 55.025 54.840 -0.122 0.000 0.848 306 L CB 2.445 44.478 42.059 -0.043 0.000 1.334 306 L HN 0.605 nan 8.230 nan 0.000 0.407 307 T N 5.303 119.855 114.554 -0.002 0.000 2.770 307 T HA 0.539 4.889 4.350 0.000 0.000 0.283 307 T C -0.114 174.560 174.700 -0.043 0.000 0.988 307 T CA -0.428 61.701 62.100 0.048 0.000 0.957 307 T CB 0.751 69.674 68.868 0.092 0.000 0.930 307 T HN 0.525 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 -1.199 175.467 176.870 -0.339 0.000 1.232 308 L CA -1.309 53.408 54.840 -0.205 0.000 0.885 308 L CB 0.183 42.210 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 1.351 178.424 177.300 -0.378 0.000 1.157 309 P CA 1.279 64.070 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 -1.298 118.140 119.800 -0.604 0.000 2.439 310 Q HA -0.175 4.165 4.340 0.000 0.000 0.211 310 Q C 0.816 176.352 176.000 -0.772 0.000 0.978 310 Q CA 1.679 56.984 55.803 -0.830 0.000 0.897 310 Q CB -0.995 26.748 28.738 -1.657 0.000 0.956 310 Q HN 0.442 nan 8.270 nan 0.000 0.483 311 Y N 0.435 120.608 120.300 -0.212 0.000 2.500 311 Y HA 0.301 4.851 4.550 0.000 0.000 0.246 311 Y C 0.596 176.451 175.900 -0.075 0.000 1.146 311 Y CA -0.817 57.245 58.100 -0.064 0.000 1.230 311 Y CB 0.835 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 0.997 120.803 119.800 0.011 0.000 2.421 312 Q HA 0.180 4.520 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 -0.023 55.783 55.803 0.004 0.000 0.895 312 Q CB 0.375 29.129 28.738 0.028 0.000 1.271 312 Q HN 0.314 nan 8.270 nan 0.000 0.460 313 R N 0.773 121.248 120.500 -0.042 0.000 3.532 313 R HA -0.218 4.122 4.340 0.000 0.000 0.284 313 R C 0.015 176.244 176.300 -0.118 0.000 1.140 313 R CA 0.755 56.820 56.100 -0.058 0.000 0.768 313 R CB -1.675 28.606 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 55.950 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 0.464 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 0.149 45.231 45.100 -0.031 0.000 0.641 315 G HN 0.544 nan 8.290 nan 0.000 0.527 316 Y N 0.522 120.862 120.300 0.066 0.000 2.242 316 Y HA 0.036 4.586 4.550 0.000 0.000 0.291 316 Y C 3.035 178.953 175.900 0.030 0.000 1.137 316 Y CA 0.661 58.788 58.100 0.045 0.000 1.181 316 Y CB -0.198 38.261 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 1.039 46.165 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 0.094 4.414 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 0.587 56.859 56.287 -0.025 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 0.807 122.101 121.223 0.119 0.000 2.056 319 L HA -0.173 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 55.852 54.840 0.196 0.000 0.749 319 L CB -0.341 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 -0.385 120.960 121.223 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 1.502 56.514 54.840 0.286 0.000 0.748 320 L CB -0.434 41.764 42.059 0.232 0.000 0.891 320 L HN 0.218 nan 8.230 nan 0.000 0.431 321 I N -0.367 120.032 120.570 -0.285 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 -0.542 0.000 1.088 321 I CA 1.432 62.371 61.300 -0.602 0.000 1.357 321 I CB -0.322 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 2.189 178.726 176.600 -0.103 0.000 0.994 322 E CA 1.522 57.815 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 1.290 121.059 119.950 -0.300 0.000 2.134 323 F HA -0.209 4.318 4.527 0.000 0.000 0.299 323 F C 2.639 178.175 175.800 -0.440 0.000 1.097 323 F CA 1.823 59.539 58.000 -0.473 0.000 1.264 323 F CB -0.491 38.014 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 1.464 59.191 58.200 -0.789 0.000 1.002 324 S CB -1.435 60.981 63.200 -1.307 0.000 0.829 324 S HN 0.534 nan 8.310 nan 0.000 0.467 325 Y N 1.835 121.932 120.300 -0.340 0.000 2.373 325 Y HA 0.106 4.656 4.550 0.000 0.000 0.293 325 Y C 2.765 178.541 175.900 -0.208 0.000 1.129 325 Y CA 1.030 59.026 58.100 -0.175 0.000 1.226 325 Y CB -0.060 38.390 38.460 -0.016 0.000 1.000 325 Y HN 0.222 nan 8.280 nan 0.000 0.549 326 E N 0.232 120.303 120.200 -0.215 0.000 2.150 326 E HA -0.145 4.205 4.350 0.000 0.000 0.193 326 E C 2.178 178.572 176.600 -0.342 0.000 0.985 326 E CA 0.803 57.034 56.400 -0.282 0.000 0.814 326 E CB -0.304 29.127 29.700 -0.449 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 0.983 55.511 54.840 -0.520 0.000 0.745 327 L CB -0.435 41.145 42.059 -0.799 0.000 0.898 327 L HN 0.017 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 59.623 58.200 -0.003 0.000 1.011 328 S CB -0.147 63.047 63.200 -0.010 0.000 0.852 328 S HN 0.336 nan 8.310 nan 0.000 0.457 329 K N 1.030 121.456 120.400 0.044 0.000 2.026 329 K HA -0.093 4.227 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 1.310 57.630 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 1.632 122.091 120.400 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 57.844 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 0.193 120.495 120.200 0.171 0.000 2.481 331 E HA 0.002 4.352 4.350 0.000 0.000 0.195 331 E C -0.340 176.298 176.600 0.063 0.000 1.047 331 E CA 0.076 56.546 56.400 0.117 0.000 0.867 331 E CB 0.051 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 1.397 120.131 118.700 0.058 0.000 2.754 332 N HA -0.151 4.590 4.740 0.000 0.000 0.248 332 N C -0.931 174.601 175.510 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 -0.451 119.977 120.400 0.046 0.000 2.508 333 K HA 0.565 4.885 4.320 0.000 0.000 0.260 333 K C 0.236 176.869 176.600 0.055 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 -0.213 62.133 62.300 0.077 0.000 1.056 334 V CB 1.205 33.058 31.823 0.049 0.000 1.084 334 V HN 0.895 nan 8.190 nan 0.000 0.471 335 G N 0.371 109.245 108.800 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 45.052 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 -2.928 171.708 174.600 0.060 0.000 1.145 336 S CA -1.046 57.249 58.200 0.158 0.000 0.852 336 S CB 2.506 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 0.061 nan 4.420 nan 0.000 0.269 337 P C -0.894 176.114 177.300 -0.486 0.000 1.215 337 P CA -0.188 62.709 63.100 -0.337 0.000 0.780 337 P CB 0.298 31.536 31.700 -0.770 0.000 0.898 338 Q N 1.793 121.194 119.800 -0.664 0.000 2.361 338 Q HA 0.020 4.360 4.340 0.000 0.000 0.276 338 Q C -0.258 175.321 176.000 -0.703 0.000 1.022 338 Q CA 0.217 55.253 55.803 -1.278 0.000 0.898 338 Q CB 0.377 28.717 28.738 -0.663 0.000 1.246 338 Q HN 0.228 nan 8.270 nan 0.000 0.410 339 K N 4.490 124.509 120.400 -0.636 0.000 2.156 339 K HA 0.531 4.851 4.320 0.000 0.000 0.254 339 K C -2.221 174.306 176.600 -0.121 0.000 0.950 339 K CA -1.794 54.361 56.287 -0.219 0.000 0.849 339 K CB 1.032 33.494 32.500 -0.063 0.000 1.100 339 K HN 0.625 nan 8.250 nan 0.000 0.434 340 P HA 0.373 nan 4.420 nan 0.000 0.279 340 P C -0.811 176.452 177.300 -0.062 0.000 1.252 340 P CA -0.641 62.427 63.100 -0.054 0.000 0.811 340 P CB 0.759 32.440 31.700 -0.031 0.000 1.035 341 L N 1.062 122.259 121.223 -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 -0.198 54.625 54.840 -0.027 0.000 0.807 341 L CB 1.185 43.220 42.059 -0.041 0.000 1.237 341 L HN 0.498 nan 8.230 nan 0.000 0.442 342 S N -0.456 115.270 115.700 0.043 0.000 2.589 342 S HA 0.108 4.578 4.470 0.000 0.000 0.265 342 S C 0.492 175.136 174.600 0.074 0.000 1.342 342 S CA -0.551 57.692 58.200 0.073 0.000 1.005 342 S CB 0.621 63.890 63.200 0.115 0.000 0.909 342 S HN 0.603 nan 8.310 nan 0.000 0.555 343 D N 0.354 120.801 120.400 0.078 0.000 2.117 343 D HA -0.058 4.582 4.640 0.000 0.000 0.197 343 D C 1.815 178.156 176.300 0.069 0.000 0.987 343 D CA 0.832 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 56.798 54.840 0.097 0.000 0.748 344 L CB -1.445 40.712 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 0.142 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 0.564 121.839 121.223 0.086 0.000 2.046 346 L HA 0.111 4.451 4.340 0.000 0.000 0.208 346 L C 2.686 179.579 176.870 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 -1.540 119.706 121.223 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 1.169 56.020 54.840 0.019 0.000 0.763 347 L CB -0.624 41.449 42.059 0.023 0.000 0.908 347 L HN 0.225 nan 8.230 nan 0.000 0.437 348 S N -1.251 114.430 115.700 -0.031 0.000 2.368 348 S HA -0.153 4.317 4.470 0.000 0.000 0.224 348 S C 1.877 176.337 174.600 -0.233 0.000 1.029 348 S CA 1.029 59.166 58.200 -0.105 0.000 0.988 348 S CB -0.252 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 1.757 121.840 120.300 -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 1.131 58.749 58.100 -0.803 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 -0.498 119.809 120.500 -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 0.052 0.000 1.127 350 R CA 1.149 57.270 56.100 0.034 0.000 0.968 350 R CB -0.544 29.829 30.300 0.122 0.000 0.861 350 R HN 0.322 nan 8.270 nan 0.000 0.440 351 A N 0.317 123.126 122.820 -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 1.108 53.145 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 -0.523 119.675 120.300 -0.171 0.000 2.145 352 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 352 Y C 2.205 178.101 175.900 -0.008 0.000 1.145 352 Y CA 1.838 59.844 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 -0.109 121.152 121.300 -0.064 0.000 2.338 353 W HA -0.184 4.476 4.660 0.000 0.000 0.304 353 W C 3.015 179.424 176.519 -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 0.043 0.000 1.142 353 W HN 0.223 nan 8.180 nan 0.000 0.512 354 S N 0.334 116.112 115.700 0.129 0.000 2.348 354 S HA -0.170 4.300 4.470 0.000 0.000 0.221 354 S C 1.514 176.097 174.600 -0.030 0.000 1.033 354 S CA 1.934 60.163 58.200 0.049 0.000 1.010 354 S CB -0.402 62.831 63.200 0.056 0.000 0.891 354 S HN 0.042 nan 8.310 nan 0.000 0.442 355 D N 0.621 120.977 120.400 -0.073 0.000 2.182 355 D HA -0.056 4.584 4.640 0.000 0.000 0.201 355 D C 2.048 178.271 176.300 -0.128 0.000 0.986 355 D CA 1.471 55.420 54.000 -0.084 0.000 0.847 355 D CB -0.862 39.884 40.800 -0.089 0.000 0.942 355 D HN 0.435 nan 8.370 nan 0.000 0.467 356 T N 0.971 115.364 114.554 -0.270 0.000 2.737 356 T HA -0.035 4.315 4.350 0.000 0.000 0.265 356 T C 2.200 176.817 174.700 -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 2.465 179.305 176.870 -0.051 0.000 1.085 357 L CA 1.133 55.930 54.840 -0.072 0.000 0.755 357 L CB -0.626 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 -0.387 120.165 120.570 -0.030 0.000 2.226 358 I HA -0.258 3.913 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 1.473 62.778 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 1.176 115.776 114.554 0.078 0.000 2.777 359 T HA -0.072 4.278 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 0.856 63.035 62.100 0.132 0.000 1.141 359 T CB -0.087 68.863 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 2.445 179.319 176.870 0.006 0.000 1.073 360 L CA 1.603 56.442 54.840 -0.002 0.000 0.745 360 L CB -1.200 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 41.694 42.059 -0.078 0.000 0.903 361 L HN 0.088 nan 8.230 nan 0.000 0.435 362 V N -1.072 118.701 119.914 -0.235 0.000 2.685 362 V HA -0.098 4.022 4.120 0.000 0.000 0.244 362 V C 1.963 177.874 176.094 -0.306 0.000 1.054 362 V CA 1.180 63.237 62.300 -0.404 0.000 1.076 362 V CB -0.083 31.135 31.823 -1.009 0.000 0.725 362 V HN 0.395 nan 8.190 nan 0.000 0.467 363 E N -1.104 118.972 120.200 -0.206 0.000 2.400 363 E HA -0.030 4.320 4.350 0.000 0.000 0.195 363 E C 1.793 178.409 176.600 0.026 0.000 1.012 363 E CA 0.556 56.914 56.400 -0.070 0.000 0.875 363 E CB 0.275 29.978 29.700 0.005 0.000 0.859 363 E HN 0.714 nan 8.360 nan 0.000 0.498 364 H N 0.078 119.107 119.070 -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 0.658 56.682 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 -0.184 119.552 119.800 -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 55.062 55.803 -0.150 0.000 0.825 365 Q CB 2.606 31.233 28.738 -0.184 0.000 1.401 365 Q HN 0.250 nan 8.270 nan 0.000 0.404 366 K N 0.519 120.887 120.400 -0.054 0.000 2.283 366 K HA -0.064 4.256 4.320 0.000 0.000 0.202 366 K C -0.263 176.344 176.600 0.011 0.000 1.048 366 K CA 1.142 57.412 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 0.490 120.697 120.200 0.012 0.000 2.275 367 E HA 0.440 4.790 4.350 0.000 0.000 0.270 367 E C -1.071 175.571 176.600 0.070 0.000 0.882 367 E CA -0.408 56.022 56.400 0.049 0.000 0.758 367 E CB 2.394 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 1.434 122.056 120.570 0.087 0.000 2.607 368 I HA 0.230 4.400 4.170 0.000 0.000 0.290 368 I C 0.264 176.430 176.117 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 2.257 116.855 114.554 0.073 0.000 2.828 369 T HA 0.318 4.668 4.350 0.000 0.000 0.290 369 T C 1.385 176.115 174.700 0.049 0.000 1.019 369 T CA -0.654 61.486 62.100 0.066 0.000 1.031 369 T CB 1.047 69.945 68.868 0.049 0.000 1.001 369 T HN 0.351 nan 8.240 nan 0.000 0.531 370 I N 0.895 121.497 120.570 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 1.366 62.679 61.300 0.022 0.000 1.347 370 I CB -1.624 36.389 38.000 0.021 0.000 1.044 370 I HN 0.670 nan 8.210 nan 0.000 0.408 371 D N 1.016 121.423 120.400 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 -0.144 120.062 120.200 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 0.570 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 1.122 121.677 120.570 -0.025 0.000 2.142 373 I HA -0.280 3.890 4.170 0.000 0.000 0.240 373 I C 2.693 178.774 176.117 -0.059 0.000 1.078 373 I CA 1.387 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 -0.492 115.181 115.700 -0.045 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 1.117 116.805 115.700 -0.020 0.000 2.383 375 S HA 0.083 4.553 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 1.176 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 56.652 55.300 -0.078 0.000 1.125 376 M CB -0.008 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 -5.581 108.946 114.554 -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 69.161 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 0.205 174.945 174.600 0.232 0.000 1.281 378 S CA 0.701 59.001 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 2.055 121.687 119.600 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 0.301 55.606 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 -0.936 113.598 114.554 -0.034 0.000 2.828 380 T HA 0.139 4.489 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 0.823 69.651 68.868 -0.066 0.000 1.001 380 T HN 0.702 nan 8.240 nan 0.000 0.531 381 T N 1.709 116.189 114.554 -0.124 0.000 2.720 381 T HA -0.137 4.213 4.350 0.000 0.000 0.268 381 T C 2.158 176.727 174.700 -0.219 0.000 1.037 381 T CA 2.131 64.147 62.100 -0.141 0.000 1.144 381 T CB -0.900 67.903 68.868 -0.107 0.000 0.864 381 T HN 0.826 nan 8.240 nan 0.000 0.444 382 T N 2.024 116.423 114.554 -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 -0.464 68.191 68.868 -0.355 0.000 0.863 382 T HN 0.369 nan 8.240 nan 0.000 0.436 383 D N 0.702 120.799 120.400 -0.506 0.000 2.178 383 D HA 0.042 4.682 4.640 0.000 0.000 0.202 383 D C 2.053 177.997 176.300 -0.594 0.000 0.974 383 D CA 0.577 54.122 54.000 -0.757 0.000 0.841 383 D CB -0.281 39.794 40.800 -1.208 0.000 0.953 383 D HN 0.383 nan 8.370 nan 0.000 0.478 384 I N 0.452 120.780 120.570 -0.404 0.000 2.202 384 I HA -0.206 3.964 4.170 0.000 0.000 0.242 384 I C 2.408 178.436 176.117 -0.149 0.000 1.091 384 I CA 0.650 61.800 61.300 -0.250 0.000 1.368 384 I CB -0.127 37.767 38.000 -0.175 0.000 1.058 384 I HN -0.048 nan 8.210 nan 0.000 0.410 385 L N -0.209 120.921 121.223 -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 1.690 56.488 54.840 -0.071 0.000 0.745 385 L CB -1.003 40.990 42.059 -0.110 0.000 0.894 385 L HN 0.342 nan 8.230 nan 0.000 0.432 386 H N -1.024 117.997 119.070 -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 0.112 29.846 29.762 -0.046 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 63.057 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 1.802 124.634 122.820 0.020 0.000 1.933 388 A HA -0.107 4.213 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 1.484 53.524 52.037 0.005 0.000 0.628 388 A CB -0.402 18.604 19.000 0.010 0.000 0.814 388 A HN 0.446 nan 8.150 nan 0.000 0.444 389 K N -0.928 119.505 120.400 0.054 0.000 2.097 389 K HA -0.077 4.243 4.320 0.000 0.000 0.205 389 K C 2.047 178.674 176.600 0.044 0.000 1.050 389 K CA 1.645 57.969 56.287 0.060 0.000 0.938 389 K CB -0.357 32.188 32.500 0.075 0.000 0.718 389 K HN 0.440 nan 8.250 nan 0.000 0.442 390 T N 1.709 116.291 114.554 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 2.599 391 L HA 0.158 4.498 4.340 0.000 0.000 0.230 391 L C 0.296 177.137 176.870 -0.048 0.000 1.141 391 L CA -0.010 54.815 54.840 -0.024 0.000 0.877 391 L CB -0.307 41.722 42.059 -0.048 0.000 1.009 391 L HN 0.259 nan 8.230 nan 0.000 0.447 392 N N 0.852 119.541 118.700 -0.018 0.000 2.758 392 N HA -0.206 4.534 4.740 0.000 0.000 0.248 392 N C 0.400 175.870 175.510 -0.067 0.000 1.076 392 N CA 1.233 54.287 53.050 0.006 0.000 0.696 392 N CB -1.509 36.996 38.487 0.029 0.000 0.979 392 N HN 0.558 nan 8.380 nan 0.000 0.550 393 I N -3.525 116.948 120.570 -0.161 0.000 3.856 393 I HA 0.293 4.463 4.170 0.000 0.000 0.330 393 I C 0.086 176.140 176.117 -0.105 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 0.762 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 2.799 123.477 120.500 0.297 0.000 2.870 395 R HA 0.412 4.752 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 32.056 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 -1.672 174.234 175.900 0.010 0.000 0.960 396 Y CA -0.698 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 4.881 124.925 120.300 -0.426 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 -1.880 56.036 58.100 -0.308 0.000 1.020 397 Y CB 1.471 39.833 38.460 -0.164 0.000 1.301 397 Y HN 0.703 nan 8.280 nan 0.000 0.453 398 K N 3.979 123.832 120.400 -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 57.057 56.287 -0.684 0.000 0.748 398 K CB -1.593 30.532 32.500 -0.624 0.000 1.247 398 K HN 1.499 nan 8.250 nan 0.000 0.482 399 G N -0.110 108.320 108.800 -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 -0.197 174.386 174.900 -0.528 0.000 0.977 399 G CA 0.847 45.645 45.100 -0.503 0.000 0.652 399 G HN 0.659 nan 8.290 nan 0.000 0.531 400 Q N -1.578 117.778 119.800 -0.740 0.000 2.575 400 Q HA 0.594 4.934 4.340 0.000 0.000 0.290 400 Q C -1.027 174.878 176.000 -0.158 0.000 0.963 400 Q CA -1.138 54.524 55.803 -0.236 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 0.693 119.832 119.070 0.114 0.000 2.764 401 H HA 0.497 5.053 4.556 0.000 0.000 0.341 401 H C -0.119 175.266 175.328 0.096 0.000 1.072 401 H CA 0.838 56.982 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 0.624 121.301 120.570 0.179 0.000 3.279 402 I HA 0.539 4.709 4.170 0.000 0.000 0.315 402 I C -0.879 175.349 176.117 0.184 0.000 1.187 402 I CA -1.499 59.895 61.300 0.155 0.000 0.953 402 I CB 2.280 40.364 38.000 0.140 0.000 1.279 402 I HN 0.516 nan 8.210 nan 0.000 0.465 403 I N 0.634 121.287 120.570 0.138 0.000 2.603 403 I HA 0.798 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 3.717 123.659 119.950 -0.014 0.000 2.603 404 F HA 0.786 5.313 4.527 0.000 0.000 0.317 404 F C -1.367 174.410 175.800 -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 -0.082 54.752 54.840 -0.009 0.000 0.806 405 L CB 0.946 42.998 42.059 -0.012 0.000 1.146 405 L HN 1.008 nan 8.230 nan 0.000 0.447 406 N N 0.948 119.662 118.700 0.023 0.000 2.934 406 N HA 0.242 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 0.734 39.305 38.487 0.140 0.000 1.459 406 N HN 0.415 nan 8.380 nan 0.000 0.532 407 E N 0.512 120.735 120.200 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 1.482 57.898 56.400 0.027 0.000 0.810 407 E CB -0.406 29.311 29.700 0.028 0.000 0.742 407 E HN 0.716 nan 8.360 nan 0.000 0.466 408 D N 0.505 120.914 120.400 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 0.004 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 0.572 121.133 120.570 -0.016 0.000 2.226 409 I HA -0.210 3.960 4.170 0.000 0.000 0.245 409 I C 2.572 178.713 176.117 0.040 0.000 1.100 409 I CA 0.842 62.134 61.300 -0.013 0.000 1.374 409 I CB -1.189 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 0.451 121.694 121.223 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 1.847 56.729 54.840 0.071 0.000 0.748 410 L CB -0.572 41.510 42.059 0.037 0.000 0.891 410 L HN 0.268 nan 8.230 nan 0.000 0.431 411 D N 0.182 120.622 120.400 0.066 0.000 2.104 411 D HA -0.210 4.431 4.640 0.000 0.000 0.194 411 D C 2.251 178.581 176.300 0.050 0.000 0.994 411 D CA 1.565 55.596 54.000 0.051 0.000 0.830 411 D CB 0.071 40.888 40.800 0.030 0.000 0.959 411 D HN 0.113 nan 8.370 nan 0.000 0.452 412 R N -1.279 119.253 120.500 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 2.235 122.523 120.300 -0.020 0.000 2.128 413 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 413 Y C 1.852 177.744 175.900 -0.012 0.000 1.154 413 Y CA 1.612 59.701 58.100 -0.018 0.000 1.149 413 Y CB -0.260 38.190 38.460 -0.017 0.000 0.976 413 Y HN 0.039 nan 8.280 nan 0.000 0.505 414 N N 0.378 119.073 118.700 -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 1.444 54.440 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 1.199 121.657 120.500 -0.071 0.000 2.092 415 R HA -0.004 4.336 4.340 0.000 0.000 0.231 415 R C 2.265 178.509 176.300 -0.095 0.000 1.119 415 R CA 0.601 56.664 56.100 -0.062 0.000 0.970 415 R CB -0.342 29.939 30.300 -0.032 0.000 0.864 415 R HN 0.204 nan 8.270 nan 0.000 0.440 416 L N 0.934 122.080 121.223 -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 0.240 120.450 120.400 -0.317 0.000 2.097 417 K HA -0.125 4.195 4.320 0.000 0.000 0.206 417 K C 2.050 178.555 176.600 -0.159 0.000 1.049 417 K CA 1.345 57.459 56.287 -0.289 0.000 0.933 417 K CB -0.576 31.667 32.500 -0.427 0.000 0.717 417 K HN 0.458 nan 8.250 nan 0.000 0.442 418 A N 1.632 124.374 122.820 -0.131 0.000 2.024 418 A HA -0.196 4.124 4.320 0.000 0.000 0.220 418 A C 1.848 179.393 177.584 -0.065 0.000 1.164 418 A CA 1.624 53.614 52.037 -0.079 0.000 0.643 418 A CB -0.331 18.633 19.000 -0.061 0.000 0.806 418 A HN 0.326 nan 8.150 nan 0.000 0.451 419 K N 0.352 120.710 120.400 -0.072 0.000 2.486 419 K HA -0.046 4.274 4.320 0.000 0.000 0.194 419 K C -0.079 176.488 176.600 -0.056 0.000 1.033 419 K CA 0.516 56.770 56.287 -0.055 0.000 1.004 419 K CB 0.014 32.483 32.500 -0.052 0.000 0.798 419 K HN 0.573 nan 8.250 nan 0.000 0.495 420 K N 1.184 121.544 120.400 -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 -1.917 30.552 32.500 -0.052 0.000 1.644 420 K HN 0.256 nan 8.250 nan 0.000 0.440 421 R N 1.057 121.522 120.500 -0.058 0.000 2.490 421 R HA 0.299 4.639 4.340 0.000 0.000 0.278 421 R C 0.569 176.837 176.300 -0.054 0.000 1.069 421 R CA -0.928 55.144 56.100 -0.047 0.000 1.080 421 R CB 0.698 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 0.992 121.442 120.500 -0.083 0.000 2.539 422 R HA 0.165 4.505 4.340 0.000 0.000 0.275 422 R C 0.267 176.591 176.300 0.041 0.000 1.077 422 R CA 0.091 56.129 56.100 -0.104 0.000 1.097 422 R CB 1.104 31.197 30.300 -0.344 0.000 1.018 422 R HN 0.809 nan 8.270 nan 0.000 0.483 423 T N -1.932 112.669 114.554 0.079 0.000 2.864 423 T HA 0.509 4.859 4.350 0.000 0.000 0.289 423 T C 0.098 174.907 174.700 0.182 0.000 1.082 423 T CA -0.896 61.282 62.100 0.130 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 2.038 122.712 120.570 0.173 0.000 2.365 424 I HA 0.338 4.508 4.170 0.000 0.000 0.291 424 I C -0.072 176.178 176.117 0.222 0.000 1.004 424 I CA -0.283 61.124 61.300 0.179 0.000 1.311 424 I CB 1.105 39.133 38.000 0.048 0.000 1.401 424 I HN 0.798 nan 8.210 nan 0.000 0.491 425 D N 8.922 129.545 120.400 0.372 0.000 2.396 425 D HA 0.278 4.918 4.640 0.000 0.000 0.225 425 D C -1.787 174.700 176.300 0.311 0.000 1.121 425 D CA -2.163 52.008 54.000 0.285 0.000 0.853 425 D CB 1.820 42.765 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 64.351 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 -0.184 38.344 38.487 0.068 0.000 0.961 427 N HN 0.132 nan 8.380 nan 0.000 0.443 428 R N 0.167 120.728 120.500 0.102 0.000 2.317 428 R HA 0.123 4.463 4.340 0.000 0.000 0.208 428 R C -0.367 175.971 176.300 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 30.273 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 0.227 4.568 4.340 0.000 0.000 0.288 429 L C -0.647 176.367 176.870 0.239 0.000 1.079 429 L CA -0.026 55.015 54.840 0.335 0.000 0.830 429 L CB 0.516 42.701 42.059 0.210 0.000 1.200 429 L HN -0.051 nan 8.230 nan 0.000 0.438 430 I N 5.982 126.696 120.570 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 -0.405 37.674 38.000 0.132 0.000 1.415 430 I HN 0.784 nan 8.210 nan 0.000 0.480 431 W N 7.313 128.656 121.300 0.072 0.000 3.419 431 W HA 0.432 5.092 4.660 0.000 0.000 0.298 431 W C -1.648 174.901 176.519 0.051 0.000 1.260 431 W CA -0.816 56.575 57.345 0.078 0.000 1.199 431 W CB 1.371 30.892 29.460 0.102 0.000 1.349 431 W HN 0.283 nan 8.180 nan 0.000 0.557 432 K N 6.071 126.084 120.400 -0.645 0.000 2.397 432 K HA 0.503 4.823 4.320 0.000 0.000 0.253 432 K C -2.376 173.492 176.600 -1.221 0.000 0.932 432 K CA -1.837 54.049 56.287 -0.668 0.000 0.795 432 K CB 2.164 34.467 32.500 -0.328 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 -2.364 174.690 177.300 -0.411 0.000 1.223 433 P CA -0.834 61.748 63.100 -0.863 0.000 0.784 433 P CB -0.211 31.248 31.700 -0.401 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