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 3k7n_1_A DATA FIRST_RESID 198 DATA SEQUENCE DRYLQDKKYI EFYVIVDNRM YRYYNNDKPA IKIKVYEMIN AVNTKFRPLK DATA SEQUENCE IHIALIGLEI WSNKDKFEVK PAASVTLKSF GEWRETVLLP RKRNDNAQLL DATA SEQUENCE TGIDFNGNTV GRAYIGSLcK TNESVAIVQD YNRRISLVAS TITHELGHNL DATA SEQUENCE GIHHDKAScI cIPGPcIMLK KRTAPAFQFS ScSIREYREY LLRDRPQcIL DATA SEQUENCE NKPLSTDIVS PPIcGNYFVE VGEEcDcGSP QAcQSAccNA ATcQFKGAET DATA SEQUENCE EcRVAKDDcD LPELcTGQSA EcPTDSLQRN GHPcQNNQSY cYNGTcPTLT DATA SEQUENCE NQcITLLGPH FTVSPKGcFN LNMRGDDGSF cRMEDGTKIP cAAKDVKcGR DATA SEQUENCE LYcTEKNTMS cLIPPNPDGI MAEPGTKcGD GMVcSKGQcV DVQTAY 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 198 D HA 0.000 nan 4.640 nan 0.000 0.175 198 D C 0.000 176.341 176.300 0.069 0.000 2.045 198 D CA 0.000 54.022 54.000 0.037 0.000 0.868 198 D CB 0.000 40.827 40.800 0.045 0.000 0.688 199 R N 2.155 122.706 120.500 0.085 0.000 2.574 199 R HA 0.477 4.818 4.340 0.001 0.000 0.288 199 R C -0.325 176.006 176.300 0.050 0.000 1.004 199 R CA -0.596 55.571 56.100 0.112 0.000 0.895 199 R CB 0.374 30.704 30.300 0.049 0.000 1.191 199 R HN 0.750 nan 8.270 nan 0.000 0.444 200 Y N 0.609 120.884 120.300 -0.042 0.000 2.831 200 Y HA -0.470 4.080 4.550 0.001 0.000 0.469 200 Y C 1.545 177.421 175.900 -0.041 0.000 1.152 200 Y CA 1.973 60.037 58.100 -0.059 0.000 2.680 200 Y CB -1.003 37.398 38.460 -0.099 0.000 1.183 200 Y HN 0.597 nan 8.280 nan 0.000 0.623 201 L N -2.218 119.052 121.223 0.078 0.000 3.154 201 L HA 0.218 4.558 4.340 0.001 0.000 0.280 201 L C 1.349 178.249 176.870 0.050 0.000 1.134 201 L CA 1.169 56.065 54.840 0.093 0.000 1.037 201 L CB 0.556 42.657 42.059 0.070 0.000 1.571 201 L HN 0.675 nan 8.230 nan 0.000 0.576 202 Q N -0.237 119.584 119.800 0.035 0.000 3.303 202 Q HA -0.254 4.087 4.340 0.001 0.000 0.206 202 Q C -0.493 175.507 176.000 0.001 0.000 2.771 202 Q CA 2.294 58.108 55.803 0.019 0.000 0.261 202 Q CB -1.076 27.673 28.738 0.019 0.000 0.203 202 Q HN 0.462 nan 8.270 nan 0.000 0.468 203 D N 1.063 121.453 120.400 -0.017 0.000 2.210 203 D HA 0.247 4.887 4.640 0.001 0.000 0.249 203 D C -0.406 175.861 176.300 -0.055 0.000 1.078 203 D CA -0.273 53.705 54.000 -0.037 0.000 0.875 203 D CB 0.995 41.754 40.800 -0.068 0.000 1.175 203 D HN 0.117 nan 8.370 nan 0.000 0.440 204 K N 2.016 122.371 120.400 -0.074 0.000 2.504 204 K HA -0.049 4.272 4.320 0.001 0.000 0.278 204 K C -0.209 176.185 176.600 -0.344 0.000 1.025 204 K CA 0.539 56.708 56.287 -0.197 0.000 1.093 204 K CB 0.376 32.761 32.500 -0.192 0.000 0.873 204 K HN 0.248 nan 8.250 nan 0.000 0.483 205 K N 2.514 122.690 120.400 -0.374 0.000 2.238 205 K HA 0.421 4.742 4.320 0.001 0.000 0.239 205 K C -1.426 174.891 176.600 -0.472 0.000 0.987 205 K CA -0.708 55.413 56.287 -0.278 0.000 0.857 205 K CB 1.193 33.671 32.500 -0.037 0.000 1.154 205 K HN 0.355 nan 8.250 nan 0.000 0.439 206 Y N 0.357 120.700 120.300 0.072 0.000 2.470 206 Y HA 0.426 4.976 4.550 0.001 0.000 0.341 206 Y C -1.006 174.914 175.900 0.032 0.000 1.021 206 Y CA -0.999 57.144 58.100 0.071 0.000 1.025 206 Y CB 1.187 39.713 38.460 0.109 0.000 1.266 206 Y HN 0.235 nan 8.280 nan 0.000 0.448 207 I N 2.205 122.858 120.570 0.138 0.000 2.382 207 I HA 0.263 4.434 4.170 0.001 0.000 0.286 207 I C -0.430 175.760 176.117 0.122 0.000 1.002 207 I CA -0.940 60.416 61.300 0.092 0.000 1.135 207 I CB 1.519 39.513 38.000 -0.010 0.000 1.288 207 I HN 0.515 nan 8.210 nan 0.000 0.448 208 E N 5.779 126.071 120.200 0.153 0.000 2.029 208 E HA 0.153 4.504 4.350 0.001 0.000 0.276 208 E C -1.054 175.698 176.600 0.254 0.000 1.163 208 E CA -0.116 56.382 56.400 0.164 0.000 0.909 208 E CB 0.441 30.218 29.700 0.128 0.000 1.046 208 E HN 0.330 nan 8.360 nan 0.000 0.406 209 F N 3.652 123.640 119.950 0.063 0.000 2.436 209 F HA 0.334 4.862 4.527 0.002 0.000 0.340 209 F C -1.099 174.788 175.800 0.145 0.000 1.113 209 F CA -1.054 57.002 58.000 0.093 0.000 1.022 209 F CB 0.689 39.706 39.000 0.028 0.000 1.128 209 F HN 0.290 nan 8.300 nan 0.000 0.466 210 Y N 5.258 125.369 120.300 -0.314 0.000 2.364 210 Y HA 0.673 5.223 4.550 -0.000 0.000 0.340 210 Y C -1.453 174.190 175.900 -0.429 0.000 0.975 210 Y CA -0.896 57.070 58.100 -0.224 0.000 1.089 210 Y CB 1.560 39.987 38.460 -0.055 0.000 1.192 210 Y HN 0.369 nan 8.280 nan 0.000 0.454 211 V N 7.068 126.775 119.914 -0.345 0.000 2.495 211 V HA 0.445 4.565 4.120 0.001 0.000 0.298 211 V C -0.631 175.360 176.094 -0.172 0.000 1.031 211 V CA -0.851 61.298 62.300 -0.252 0.000 0.871 211 V CB 1.662 33.352 31.823 -0.222 0.000 0.988 211 V HN 0.528 nan 8.190 nan 0.000 0.432 212 I N 4.917 125.380 120.570 -0.179 0.000 2.378 212 I HA 0.438 4.608 4.170 0.001 0.000 0.291 212 I C -0.193 175.611 176.117 -0.522 0.000 0.992 212 I CA -0.691 60.332 61.300 -0.461 0.000 1.154 212 I CB 1.768 39.336 38.000 -0.720 0.000 1.315 212 I HN 0.225 nan 8.210 nan 0.000 0.448 213 V N 5.918 125.514 119.914 -0.530 0.000 2.350 213 V HA 0.157 4.277 4.120 0.001 0.000 0.276 213 V C 0.176 175.997 176.094 -0.454 0.000 1.028 213 V CA -0.738 61.322 62.300 -0.400 0.000 0.860 213 V CB 1.361 33.029 31.823 -0.259 0.000 0.990 213 V HN 0.810 nan 8.190 nan 0.000 0.453 214 D N 3.557 123.734 120.400 -0.372 0.000 2.371 214 D HA -0.009 4.631 4.640 0.001 0.000 0.242 214 D C 0.964 177.268 176.300 0.005 0.000 1.218 214 D CA -0.356 53.522 54.000 -0.203 0.000 0.945 214 D CB 0.650 41.339 40.800 -0.184 0.000 1.137 214 D HN 0.332 nan 8.370 nan 0.000 0.464 215 N N -0.243 118.519 118.700 0.104 0.000 2.244 215 N HA -0.144 4.596 4.740 0.001 0.000 0.183 215 N C 1.703 177.293 175.510 0.133 0.000 1.016 215 N CA 1.026 54.152 53.050 0.128 0.000 0.866 215 N CB 0.095 38.630 38.487 0.080 0.000 0.980 215 N HN 0.334 nan 8.380 nan 0.000 0.430 216 R N -0.270 120.263 120.500 0.056 0.000 2.091 216 R HA -0.128 4.213 4.340 0.001 0.000 0.238 216 R C 2.267 178.627 176.300 0.101 0.000 1.136 216 R CA 1.607 57.735 56.100 0.047 0.000 0.959 216 R CB -0.330 29.949 30.300 -0.034 0.000 0.856 216 R HN 0.399 nan 8.270 nan 0.000 0.437 217 M N -0.327 119.320 119.600 0.078 0.000 2.132 217 M HA -0.213 4.268 4.480 0.001 0.000 0.263 217 M C 2.075 178.513 176.300 0.229 0.000 1.065 217 M CA 1.607 56.993 55.300 0.143 0.000 1.122 217 M CB -0.208 32.395 32.600 0.005 0.000 1.365 217 M HN 0.123 nan 8.290 nan 0.000 0.411 218 Y N 1.070 121.402 120.300 0.053 0.000 2.114 218 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 218 Y C 2.153 178.115 175.900 0.104 0.000 1.165 218 Y CA 2.127 60.265 58.100 0.063 0.000 1.148 218 Y CB -0.347 38.135 38.460 0.035 0.000 0.972 218 Y HN 0.199 nan 8.280 nan 0.000 0.504 219 R N -1.283 119.294 120.500 0.128 0.000 2.073 219 R HA -0.230 4.110 4.340 0.001 0.000 0.234 219 R C 2.249 178.569 176.300 0.034 0.000 1.134 219 R CA 1.887 58.002 56.100 0.026 0.000 0.952 219 R CB -1.021 29.331 30.300 0.087 0.000 0.850 219 R HN 0.546 nan 8.270 nan 0.000 0.433 220 Y N -0.290 120.017 120.300 0.012 0.000 2.256 220 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 220 Y C 0.916 176.771 175.900 -0.074 0.000 1.155 220 Y CA 1.271 59.370 58.100 -0.003 0.000 1.203 220 Y CB 0.107 38.602 38.460 0.060 0.000 0.980 220 Y HN 0.055 nan 8.280 nan 0.000 0.530 221 Y N 1.844 122.016 120.300 -0.213 0.000 2.496 221 Y HA 0.091 4.641 4.550 -0.000 0.000 0.313 221 Y C 0.414 176.135 175.900 -0.298 0.000 1.184 221 Y CA -0.356 57.575 58.100 -0.282 0.000 1.275 221 Y CB -0.900 37.458 38.460 -0.170 0.000 1.103 221 Y HN 0.216 nan 8.280 nan 0.000 0.513 222 N N 0.884 119.428 118.700 -0.259 0.000 2.735 222 N HA -0.326 4.415 4.740 0.001 0.000 0.248 222 N C -0.213 175.119 175.510 -0.297 0.000 1.083 222 N CA 1.257 54.157 53.050 -0.250 0.000 0.703 222 N CB -1.982 36.364 38.487 -0.235 0.000 1.005 222 N HN 0.745 nan 8.380 nan 0.000 0.550 223 N N -1.574 116.802 118.700 -0.541 0.000 2.708 223 N HA -0.219 4.521 4.740 0.001 0.000 0.251 223 N C -0.957 174.321 175.510 -0.387 0.000 1.123 223 N CA 0.851 53.364 53.050 -0.895 0.000 0.739 223 N CB -0.479 37.718 38.487 -0.484 0.000 1.113 223 N HN 0.368 nan 8.380 nan 0.000 0.561 224 D N 0.939 121.217 120.400 -0.203 0.000 2.500 224 D HA 0.148 4.788 4.640 0.001 0.000 0.219 224 D C 0.993 177.308 176.300 0.026 0.000 1.137 224 D CA -0.106 53.865 54.000 -0.048 0.000 0.946 224 D CB 0.614 41.397 40.800 -0.029 0.000 1.022 224 D HN 0.178 nan 8.370 nan 0.000 0.518 225 K N 2.352 122.797 120.400 0.076 0.000 2.032 225 K HA -0.119 4.201 4.320 0.001 0.000 0.209 225 K C -0.875 175.736 176.600 0.018 0.000 1.048 225 K CA 1.135 57.472 56.287 0.083 0.000 0.927 225 K CB -0.691 31.877 32.500 0.113 0.000 0.712 225 K HN 0.326 nan 8.250 nan 0.000 0.441 226 P HA -0.191 nan 4.420 nan 0.000 0.216 226 P C 0.984 178.277 177.300 -0.011 0.000 1.150 226 P CA 1.726 64.832 63.100 0.010 0.000 0.843 226 P CB 0.027 31.741 31.700 0.023 0.000 0.787 227 A N -1.307 121.520 122.820 0.011 0.000 1.970 227 A HA -0.076 4.244 4.320 0.001 0.000 0.216 227 A C 2.142 179.723 177.584 -0.005 0.000 1.170 227 A CA 0.908 52.969 52.037 0.041 0.000 0.645 227 A CB -1.355 17.708 19.000 0.105 0.000 0.816 227 A HN 0.090 nan 8.150 nan 0.000 0.447 228 I N -0.289 120.242 120.570 -0.065 0.000 2.179 228 I HA -0.283 3.888 4.170 0.001 0.000 0.242 228 I C 2.460 178.395 176.117 -0.304 0.000 1.088 228 I CA 1.594 62.740 61.300 -0.257 0.000 1.357 228 I CB -0.261 37.619 38.000 -0.200 0.000 1.051 228 I HN 0.273 nan 8.210 nan 0.000 0.409 229 K N 0.372 120.595 120.400 -0.295 0.000 2.026 229 K HA -0.181 4.139 4.320 0.001 0.000 0.208 229 K C 2.132 178.252 176.600 -0.799 0.000 1.048 229 K CA 1.385 57.317 56.287 -0.592 0.000 0.929 229 K CB -0.256 31.984 32.500 -0.432 0.000 0.713 229 K HN 0.102 nan 8.250 nan 0.000 0.439 230 I N 2.030 122.401 120.570 -0.331 0.000 2.286 230 I HA -0.274 3.896 4.170 0.001 0.000 0.248 230 I C 2.232 178.286 176.117 -0.106 0.000 1.115 230 I CA 1.499 62.735 61.300 -0.107 0.000 1.392 230 I CB -0.117 37.896 38.000 0.022 0.000 1.065 230 I HN 0.076 nan 8.210 nan 0.000 0.418 231 K N -0.266 120.049 120.400 -0.141 0.000 2.026 231 K HA -0.148 4.173 4.320 0.001 0.000 0.208 231 K C 2.018 178.549 176.600 -0.115 0.000 1.048 231 K CA 1.855 58.084 56.287 -0.098 0.000 0.929 231 K CB -0.088 32.335 32.500 -0.128 0.000 0.713 231 K HN 0.224 nan 8.250 nan 0.000 0.439 232 V N 0.846 120.626 119.914 -0.223 0.000 2.427 232 V HA -0.224 3.896 4.120 0.001 0.000 0.248 232 V C 1.930 178.031 176.094 0.011 0.000 1.051 232 V CA 1.551 63.766 62.300 -0.141 0.000 1.048 232 V CB -0.648 31.049 31.823 -0.210 0.000 0.666 232 V HN 0.357 nan 8.190 nan 0.000 0.456 233 Y N 0.158 120.458 120.300 -0.001 0.000 2.114 233 Y HA -0.225 4.325 4.550 0.001 0.000 0.282 233 Y C 2.793 178.706 175.900 0.022 0.000 1.165 233 Y CA 1.152 59.261 58.100 0.015 0.000 1.148 233 Y CB -0.169 38.300 38.460 0.016 0.000 0.972 233 Y HN 0.242 nan 8.280 nan 0.000 0.504 234 E N -0.065 120.227 120.200 0.153 0.000 2.152 234 E HA -0.144 4.207 4.350 0.001 0.000 0.192 234 E C 2.095 178.740 176.600 0.075 0.000 0.983 234 E CA 0.885 57.346 56.400 0.102 0.000 0.818 234 E CB -0.176 29.567 29.700 0.072 0.000 0.758 234 E HN 0.628 nan 8.360 nan 0.000 0.467 235 M N 0.071 119.706 119.600 0.058 0.000 2.156 235 M HA -0.081 4.400 4.480 0.001 0.000 0.264 235 M C 2.113 178.448 176.300 0.059 0.000 1.067 235 M CA 0.835 56.161 55.300 0.043 0.000 1.131 235 M CB -0.068 32.547 32.600 0.024 0.000 1.368 235 M HN 0.046 nan 8.290 nan 0.000 0.416 236 I N 0.637 121.258 120.570 0.085 0.000 2.286 236 I HA -0.269 3.901 4.170 0.001 0.000 0.248 236 I C 2.028 178.170 176.117 0.043 0.000 1.115 236 I CA 1.506 62.844 61.300 0.063 0.000 1.392 236 I CB -1.596 36.463 38.000 0.098 0.000 1.065 236 I HN 0.377 nan 8.210 nan 0.000 0.418 237 N N 1.225 119.970 118.700 0.074 0.000 2.188 237 N HA -0.076 4.665 4.740 0.001 0.000 0.184 237 N C 1.829 177.391 175.510 0.086 0.000 1.018 237 N CA 1.491 54.591 53.050 0.084 0.000 0.858 237 N CB 0.032 38.578 38.487 0.098 0.000 0.989 237 N HN 0.294 nan 8.380 nan 0.000 0.426 238 A N -0.153 122.711 122.820 0.074 0.000 1.898 238 A HA -0.022 4.298 4.320 0.001 0.000 0.216 238 A C 2.350 179.965 177.584 0.052 0.000 1.181 238 A CA 1.333 53.410 52.037 0.068 0.000 0.620 238 A CB -0.816 18.211 19.000 0.044 0.000 0.819 238 A HN 0.144 nan 8.150 nan 0.000 0.442 239 V N 0.871 120.813 119.914 0.046 0.000 2.287 239 V HA -0.349 3.772 4.120 0.001 0.000 0.248 239 V C 2.193 178.380 176.094 0.154 0.000 1.053 239 V CA 2.429 64.776 62.300 0.078 0.000 1.027 239 V CB -1.239 30.620 31.823 0.059 0.000 0.646 239 V HN 0.656 nan 8.190 nan 0.000 0.447 240 N N -0.456 118.300 118.700 0.093 0.000 2.166 240 N HA -0.166 4.575 4.740 0.001 0.000 0.186 240 N C 1.819 177.425 175.510 0.160 0.000 1.019 240 N CA 1.716 54.834 53.050 0.113 0.000 0.856 240 N CB -0.231 38.295 38.487 0.065 0.000 0.993 240 N HN 0.459 nan 8.380 nan 0.000 0.426 241 T N 1.041 115.678 114.554 0.138 0.000 2.720 241 T HA -0.124 4.226 4.350 0.001 0.000 0.268 241 T C 1.577 176.342 174.700 0.108 0.000 1.037 241 T CA 1.223 63.402 62.100 0.132 0.000 1.144 241 T CB -0.107 68.843 68.868 0.137 0.000 0.864 241 T HN 0.305 nan 8.240 nan 0.000 0.444 242 K N 0.192 120.634 120.400 0.069 0.000 2.155 242 K HA 0.076 4.397 4.320 0.001 0.000 0.203 242 K C 1.792 178.398 176.600 0.010 0.000 1.052 242 K CA 0.983 57.263 56.287 -0.013 0.000 0.948 242 K CB -0.223 32.158 32.500 -0.197 0.000 0.728 242 K HN 0.318 nan 8.250 nan 0.000 0.448 243 F N 1.210 121.223 119.950 0.105 0.000 2.710 243 F HA 0.060 4.587 4.527 0.001 0.000 0.298 243 F C 2.427 178.207 175.800 -0.034 0.000 1.137 243 F CA 0.198 58.216 58.000 0.031 0.000 1.444 243 F CB 0.077 39.047 39.000 -0.050 0.000 1.111 243 F HN -0.069 nan 8.300 nan 0.000 0.580 244 R N 1.057 121.643 120.500 0.142 0.000 2.113 244 R HA -0.196 4.144 4.340 0.001 0.000 0.244 244 R C -0.751 175.546 176.300 -0.005 0.000 1.142 244 R CA 2.057 58.178 56.100 0.034 0.000 0.953 244 R CB -1.452 28.834 30.300 -0.024 0.000 0.860 244 R HN 0.108 nan 8.270 nan 0.000 0.438 245 P HA -0.133 nan 4.420 nan 0.000 0.221 245 P C 0.531 177.827 177.300 -0.006 0.000 1.145 245 P CA 1.114 64.214 63.100 0.000 0.000 0.795 245 P CB -0.008 31.707 31.700 0.024 0.000 0.775 246 L N -1.028 120.178 121.223 -0.029 0.000 2.627 246 L HA 0.099 4.440 4.340 0.001 0.000 0.233 246 L C 0.517 177.425 176.870 0.062 0.000 1.144 246 L CA 0.442 55.257 54.840 -0.042 0.000 0.892 246 L CB -0.838 41.020 42.059 -0.334 0.000 1.039 246 L HN 0.082 nan 8.230 nan 0.000 0.442 247 K N 0.853 121.269 120.400 0.026 0.000 3.096 247 K HA -0.169 4.151 4.320 0.001 0.000 0.266 247 K C -0.229 176.355 176.600 -0.027 0.000 1.043 247 K CA 0.666 56.953 56.287 -0.002 0.000 0.758 247 K CB -1.334 31.177 32.500 0.017 0.000 1.260 247 K HN 0.300 nan 8.250 nan 0.000 0.481 248 I N 0.240 120.795 120.570 -0.024 0.000 2.534 248 I HA 0.215 4.385 4.170 0.001 0.000 0.288 248 I C -0.691 175.388 176.117 -0.062 0.000 1.077 248 I CA -0.982 60.262 61.300 -0.093 0.000 1.051 248 I CB 1.367 39.291 38.000 -0.128 0.000 1.234 248 I HN 0.223 nan 8.210 nan 0.000 0.425 249 H N 7.364 126.328 119.070 -0.177 0.000 2.489 249 H HA 0.558 5.114 4.556 0.001 0.000 0.343 249 H C -1.221 174.043 175.328 -0.107 0.000 1.086 249 H CA -0.599 55.399 56.048 -0.084 0.000 1.198 249 H CB 1.446 31.224 29.762 0.026 0.000 1.490 249 H HN 0.393 nan 8.280 nan 0.000 0.504 250 I N 4.736 124.901 120.570 -0.674 0.000 2.297 250 I HA 0.337 4.507 4.170 0.001 0.000 0.291 250 I C -0.153 175.612 176.117 -0.588 0.000 1.033 250 I CA -0.629 60.342 61.300 -0.549 0.000 1.253 250 I CB 0.847 38.498 38.000 -0.583 0.000 1.396 250 I HN 0.654 nan 8.210 nan 0.000 0.476 251 A N 7.409 130.075 122.820 -0.257 0.000 2.249 251 A HA 0.482 4.802 4.320 0.001 0.000 0.314 251 A C -0.538 177.052 177.584 0.009 0.000 1.290 251 A CA -0.560 51.381 52.037 -0.160 0.000 0.893 251 A CB 0.749 19.669 19.000 -0.132 0.000 1.165 251 A HN 0.676 nan 8.150 nan 0.000 0.530 252 L N 4.650 125.892 121.223 0.031 0.000 2.485 252 L HA 0.339 4.679 4.340 0.001 0.000 0.279 252 L C 0.665 177.567 176.870 0.053 0.000 1.124 252 L CA 0.361 55.268 54.840 0.112 0.000 0.888 252 L CB -0.057 42.084 42.059 0.137 0.000 1.217 252 L HN 0.695 nan 8.230 nan 0.000 0.464 253 I N 1.595 122.200 120.570 0.059 0.000 4.082 253 I HA 0.619 4.790 4.170 0.001 0.000 0.337 253 I C 0.616 176.719 176.117 -0.023 0.000 1.352 253 I CA -0.075 61.250 61.300 0.042 0.000 1.097 253 I CB 0.232 38.287 38.000 0.092 0.000 1.048 253 I HN 0.571 nan 8.210 nan 0.000 0.393 254 G N 1.737 110.400 108.800 -0.228 0.000 2.759 254 G HA2 0.610 4.571 3.960 0.001 0.000 0.297 254 G HA3 0.610 4.571 3.960 0.001 0.000 0.297 254 G C -2.282 172.147 174.900 -0.785 0.000 1.434 254 G CA -0.492 44.208 45.100 -0.666 0.000 0.980 254 G HN 0.028 nan 8.290 nan 0.000 0.531 255 L N 0.921 121.831 121.223 -0.521 0.000 2.491 255 L HA 0.604 4.945 4.340 0.001 0.000 0.267 255 L C -0.564 176.191 176.870 -0.192 0.000 0.971 255 L CA -0.663 53.982 54.840 -0.324 0.000 0.857 255 L CB 1.665 43.642 42.059 -0.136 0.000 1.226 255 L HN 0.617 nan 8.230 nan 0.000 0.408 256 E N 4.761 124.874 120.200 -0.145 0.000 2.179 256 E HA 0.551 4.901 4.350 0.001 0.000 0.275 256 E C -1.124 175.380 176.600 -0.160 0.000 0.945 256 E CA -0.773 55.627 56.400 0.001 0.000 0.792 256 E CB 2.331 32.182 29.700 0.251 0.000 1.125 256 E HN 0.423 nan 8.360 nan 0.000 0.397 257 I N 2.247 122.783 120.570 -0.057 0.000 2.355 257 I HA 0.140 4.311 4.170 0.001 0.000 0.288 257 I C -0.637 175.505 176.117 0.041 0.000 0.999 257 I CA -0.472 60.770 61.300 -0.098 0.000 1.163 257 I CB 0.539 38.505 38.000 -0.057 0.000 1.316 257 I HN 0.438 nan 8.210 nan 0.000 0.454 258 W N 5.877 127.072 121.300 -0.175 0.000 1.836 258 W HA 0.189 4.851 4.660 0.004 0.000 0.449 258 W C 1.429 177.725 176.519 -0.373 0.000 0.787 258 W CA -0.727 56.486 57.345 -0.219 0.000 1.729 258 W CB -0.659 28.678 29.460 -0.205 0.000 1.802 258 W HN 0.692 nan 8.180 nan 0.000 0.257 259 S N -0.198 115.276 115.700 -0.377 0.000 2.481 259 S HA -0.206 4.264 4.470 0.001 0.000 0.231 259 S C 1.462 175.802 174.600 -0.434 0.000 0.996 259 S CA 1.349 58.965 58.200 -0.973 0.000 0.942 259 S CB 0.000 62.584 63.200 -1.026 0.000 0.768 259 S HN 0.470 nan 8.310 nan 0.000 0.520 260 N N 2.072 120.653 118.700 -0.198 0.000 2.591 260 N HA 0.106 4.847 4.740 0.001 0.000 0.200 260 N C 0.138 175.597 175.510 -0.084 0.000 1.040 260 N CA 0.385 53.372 53.050 -0.106 0.000 0.911 260 N CB -0.100 38.335 38.487 -0.085 0.000 1.259 260 N HN 0.677 nan 8.380 nan 0.000 0.438 261 K N -0.920 119.405 120.400 -0.125 0.000 2.579 261 K HA 0.366 4.686 4.320 0.001 0.000 0.284 261 K C -1.841 174.610 176.600 -0.249 0.000 0.990 261 K CA -0.768 55.432 56.287 -0.144 0.000 0.880 261 K CB 1.176 33.584 32.500 -0.153 0.000 1.488 261 K HN -0.298 nan 8.250 nan 0.000 0.425 262 D N 1.110 121.352 120.400 -0.262 0.000 2.362 262 D HA 0.123 4.763 4.640 0.001 0.000 0.242 262 D C 0.343 176.122 176.300 -0.868 0.000 1.132 262 D CA -0.158 53.559 54.000 -0.471 0.000 0.907 262 D CB 1.304 41.915 40.800 -0.314 0.000 1.195 262 D HN 0.455 nan 8.370 nan 0.000 0.429 263 K N 0.252 119.637 120.400 -1.692 0.000 2.356 263 K HA 0.108 4.429 4.320 0.001 0.000 0.195 263 K C 0.187 176.429 176.600 -0.596 0.000 1.037 263 K CA 0.386 55.971 56.287 -1.170 0.000 1.014 263 K CB 0.235 31.961 32.500 -1.291 0.000 0.815 263 K HN 0.430 nan 8.250 nan 0.000 0.507 264 F N -1.157 118.464 119.950 -0.549 0.000 2.675 264 F HA 0.446 4.974 4.527 0.001 0.000 0.324 264 F C -0.779 174.971 175.800 -0.084 0.000 1.106 264 F CA -1.462 56.426 58.000 -0.187 0.000 0.970 264 F CB 0.765 39.733 39.000 -0.054 0.000 1.385 264 F HN -0.356 nan 8.300 nan 0.000 0.489 265 E N 1.909 122.171 120.200 0.104 0.000 2.265 265 E HA 0.300 4.650 4.350 0.001 0.000 0.272 265 E C -0.703 175.943 176.600 0.077 0.000 1.067 265 E CA -0.329 56.090 56.400 0.032 0.000 0.900 265 E CB 1.594 31.353 29.700 0.100 0.000 1.017 265 E HN 0.609 nan 8.360 nan 0.000 0.431 266 V N 3.306 123.174 119.914 -0.077 0.000 2.481 266 V HA 0.431 4.551 4.120 0.001 0.000 0.286 266 V C -0.610 175.515 176.094 0.053 0.000 1.042 266 V CA -0.317 61.994 62.300 0.018 0.000 0.928 266 V CB 0.985 32.757 31.823 -0.086 0.000 0.986 266 V HN 0.528 nan 8.190 nan 0.000 0.462 267 K N 5.568 126.044 120.400 0.127 0.000 2.477 267 K HA 0.551 4.871 4.320 0.001 0.000 0.255 267 K C -2.326 174.370 176.600 0.159 0.000 0.952 267 K CA -1.726 54.627 56.287 0.111 0.000 0.826 267 K CB 2.594 35.166 32.500 0.120 0.000 1.331 267 K HN 0.368 nan 8.250 nan 0.000 0.437 268 P HA -0.040 nan 4.420 nan 0.000 0.236 268 P C -0.107 177.353 177.300 0.267 0.000 1.177 268 P CA 0.442 63.649 63.100 0.178 0.000 0.773 268 P CB 0.189 31.931 31.700 0.071 0.000 0.878 269 A N 0.427 123.349 122.820 0.169 0.000 2.410 269 A HA 0.474 4.794 4.320 0.001 0.000 0.292 269 A C 1.735 179.369 177.584 0.085 0.000 1.232 269 A CA 0.232 52.331 52.037 0.104 0.000 0.893 269 A CB -0.145 18.893 19.000 0.064 0.000 1.131 269 A HN 0.156 nan 8.150 nan 0.000 0.530 270 A N 2.764 125.553 122.820 -0.051 0.000 1.908 270 A HA -0.149 4.172 4.320 0.001 0.000 0.218 270 A C 2.477 179.954 177.584 -0.178 0.000 1.181 270 A CA 2.412 54.243 52.037 -0.344 0.000 0.627 270 A CB -0.836 17.697 19.000 -0.777 0.000 0.818 270 A HN 1.519 nan 8.150 nan 0.000 0.445 271 S N -0.608 115.021 115.700 -0.119 0.000 2.402 271 S HA -0.082 4.388 4.470 0.001 0.000 0.229 271 S C 1.691 176.281 174.600 -0.017 0.000 1.021 271 S CA 1.293 59.440 58.200 -0.090 0.000 0.974 271 S CB -0.756 62.400 63.200 -0.073 0.000 0.800 271 S HN 0.252 nan 8.310 nan 0.000 0.484 272 V N 2.223 122.153 119.914 0.026 0.000 2.453 272 V HA -0.122 3.998 4.120 0.001 0.000 0.247 272 V C 2.810 178.979 176.094 0.124 0.000 1.048 272 V CA 2.133 64.477 62.300 0.073 0.000 1.049 272 V CB -1.404 30.468 31.823 0.082 0.000 0.672 272 V HN 0.585 nan 8.190 nan 0.000 0.457 273 T N 0.618 115.264 114.554 0.154 0.000 2.777 273 T HA -0.155 4.196 4.350 0.001 0.000 0.266 273 T C 1.905 176.739 174.700 0.222 0.000 1.040 273 T CA 1.677 63.931 62.100 0.256 0.000 1.141 273 T CB -0.298 68.769 68.868 0.331 0.000 0.868 273 T HN 0.321 nan 8.240 nan 0.000 0.444 274 L N 1.472 122.764 121.223 0.115 0.000 2.046 274 L HA -0.002 4.338 4.340 0.001 0.000 0.208 274 L C 2.338 179.295 176.870 0.144 0.000 1.077 274 L CA 1.890 56.788 54.840 0.096 0.000 0.747 274 L CB -0.446 41.538 42.059 -0.125 0.000 0.896 274 L HN 0.096 nan 8.230 nan 0.000 0.432 275 K N -1.279 119.189 120.400 0.113 0.000 2.057 275 K HA -0.121 4.199 4.320 0.001 0.000 0.206 275 K C 2.144 178.806 176.600 0.104 0.000 1.050 275 K CA 1.422 57.807 56.287 0.163 0.000 0.935 275 K CB -0.155 32.428 32.500 0.138 0.000 0.715 275 K HN 0.328 nan 8.250 nan 0.000 0.439 276 S N 0.413 116.160 115.700 0.079 0.000 2.383 276 S HA -0.140 4.330 4.470 0.001 0.000 0.229 276 S C 1.448 175.862 174.600 -0.310 0.000 1.030 276 S CA 1.215 59.399 58.200 -0.026 0.000 1.002 276 S CB -0.410 62.848 63.200 0.096 0.000 0.829 276 S HN 0.402 nan 8.310 nan 0.000 0.467 277 F N 2.405 122.095 119.950 -0.434 0.000 2.113 277 F HA 0.059 4.586 4.527 0.000 0.000 0.297 277 F C 2.310 178.058 175.800 -0.086 0.000 1.103 277 F CA 1.153 58.880 58.000 -0.455 0.000 1.248 277 F CB -1.260 37.718 39.000 -0.036 0.000 0.999 277 F HN 0.202 nan 8.300 nan 0.000 0.475 278 G N -0.160 108.596 108.800 -0.073 0.000 2.469 278 G HA2 -0.290 3.670 3.960 0.001 0.000 0.219 278 G HA3 -0.290 3.670 3.960 0.001 0.000 0.219 278 G C 1.599 176.412 174.900 -0.143 0.000 1.150 278 G CA 1.078 46.107 45.100 -0.118 0.000 0.763 278 G HN 0.486 nan 8.290 nan 0.000 0.561 279 E N -1.117 119.036 120.200 -0.079 0.000 2.076 279 E HA -0.069 4.282 4.350 0.001 0.000 0.190 279 E C 2.074 178.639 176.600 -0.058 0.000 0.979 279 E CA 0.455 56.819 56.400 -0.061 0.000 0.807 279 E CB -0.186 29.506 29.700 -0.013 0.000 0.761 279 E HN 0.610 nan 8.360 nan 0.000 0.454 280 W N 2.424 123.587 121.300 -0.228 0.000 2.358 280 W HA -0.157 4.503 4.660 -0.000 0.000 0.303 280 W C 2.407 178.835 176.519 -0.152 0.000 1.208 280 W CA 1.722 58.979 57.345 -0.147 0.000 1.274 280 W CB -0.008 29.364 29.460 -0.148 0.000 1.138 280 W HN -0.135 nan 8.180 nan 0.000 0.515 281 R N 0.619 121.007 120.500 -0.188 0.000 2.083 281 R HA -0.236 4.105 4.340 0.001 0.000 0.237 281 R C 2.280 178.351 176.300 -0.382 0.000 1.137 281 R CA 2.169 58.037 56.100 -0.387 0.000 0.951 281 R CB -0.805 29.221 30.300 -0.456 0.000 0.851 281 R HN 0.362 nan 8.270 nan 0.000 0.434 282 E N -0.907 119.126 120.200 -0.279 0.000 2.047 282 E HA -0.135 4.215 4.350 0.001 0.000 0.191 282 E C 1.280 177.739 176.600 -0.234 0.000 0.987 282 E CA 1.741 58.006 56.400 -0.224 0.000 0.799 282 E CB 0.086 29.688 29.700 -0.164 0.000 0.752 282 E HN 0.341 nan 8.360 nan 0.000 0.449 283 T N -0.328 114.081 114.554 -0.242 0.000 2.978 283 T HA 0.012 4.362 4.350 0.001 0.000 0.262 283 T C 1.651 176.181 174.700 -0.283 0.000 1.063 283 T CA 0.842 62.819 62.100 -0.205 0.000 1.140 283 T CB 0.408 69.198 68.868 -0.131 0.000 0.886 283 T HN 0.014 nan 8.240 nan 0.000 0.470 284 V N 0.195 119.809 119.914 -0.501 0.000 2.806 284 V HA 0.227 4.348 4.120 0.001 0.000 0.239 284 V C 1.947 177.658 176.094 -0.639 0.000 1.113 284 V CA 0.366 62.299 62.300 -0.612 0.000 1.137 284 V CB 0.060 31.326 31.823 -0.928 0.000 0.865 284 V HN 0.242 nan 8.190 nan 0.000 0.482 285 L N -0.360 120.353 121.223 -0.849 0.000 2.071 285 L HA 0.131 4.471 4.340 0.001 0.000 0.201 285 L C 2.113 178.736 176.870 -0.412 0.000 1.076 285 L CA 1.714 56.146 54.840 -0.680 0.000 0.755 285 L CB -0.710 40.866 42.059 -0.804 0.000 0.915 285 L HN 0.164 nan 8.230 nan 0.000 0.445 286 L N 0.589 121.590 121.223 -0.369 0.000 2.081 286 L HA -0.117 4.223 4.340 0.001 0.000 0.212 286 L C -0.441 176.323 176.870 -0.177 0.000 1.080 286 L CA 2.098 56.791 54.840 -0.244 0.000 0.754 286 L CB -2.033 39.901 42.059 -0.210 0.000 0.893 286 L HN 0.240 nan 8.230 nan 0.000 0.433 287 P HA -0.100 nan 4.420 nan 0.000 0.225 287 P C 1.205 178.445 177.300 -0.100 0.000 1.148 287 P CA 1.336 64.363 63.100 -0.122 0.000 0.779 287 P CB 0.069 31.697 31.700 -0.119 0.000 0.780 288 R N -1.402 119.027 120.500 -0.119 0.000 2.287 288 R HA 0.205 4.546 4.340 0.001 0.000 0.197 288 R C 0.277 176.547 176.300 -0.050 0.000 0.900 288 R CA 0.323 56.379 56.100 -0.072 0.000 1.052 288 R CB 0.516 30.777 30.300 -0.066 0.000 1.117 288 R HN 0.061 nan 8.270 nan 0.000 0.568 289 K N 1.987 122.331 120.400 -0.093 0.000 2.604 289 K HA 0.328 4.649 4.320 0.001 0.000 0.247 289 K C -0.789 175.767 176.600 -0.073 0.000 0.956 289 K CA -0.429 55.829 56.287 -0.049 0.000 0.896 289 K CB 2.628 35.094 32.500 -0.055 0.000 1.131 289 K HN -0.016 nan 8.250 nan 0.000 0.440 290 R N 2.767 123.261 120.500 -0.009 0.000 2.537 290 R HA 0.145 4.485 4.340 0.001 0.000 0.280 290 R C 0.375 176.697 176.300 0.036 0.000 1.058 290 R CA 0.266 56.364 56.100 -0.003 0.000 1.057 290 R CB 0.218 30.529 30.300 0.019 0.000 0.973 290 R HN 0.783 nan 8.270 nan 0.000 0.438 291 N N 1.022 119.734 118.700 0.020 0.000 2.935 291 N HA 0.042 4.783 4.740 0.001 0.000 0.248 291 N C -1.011 174.536 175.510 0.061 0.000 1.276 291 N CA -0.667 52.429 53.050 0.077 0.000 0.906 291 N CB 1.287 39.839 38.487 0.107 0.000 1.564 291 N HN 0.254 nan 8.380 nan 0.000 0.500 292 D N -0.039 120.425 120.400 0.107 0.000 2.249 292 D HA 0.027 4.668 4.640 0.001 0.000 0.205 292 D C -0.188 176.181 176.300 0.114 0.000 0.962 292 D CA 1.378 55.440 54.000 0.103 0.000 0.860 292 D CB 0.111 40.986 40.800 0.125 0.000 0.955 292 D HN 0.687 nan 8.370 nan 0.000 0.505 293 N N -0.989 117.807 118.700 0.161 0.000 2.555 293 N HA 0.430 5.171 4.740 0.001 0.000 0.265 293 N C -2.071 173.530 175.510 0.151 0.000 1.135 293 N CA -0.443 52.725 53.050 0.197 0.000 0.925 293 N CB 1.752 40.428 38.487 0.316 0.000 1.662 293 N HN -0.085 nan 8.380 nan 0.000 0.489 294 A N 1.933 124.809 122.820 0.093 0.000 2.386 294 A HA 0.679 5.000 4.320 0.001 0.000 0.311 294 A C -1.169 176.551 177.584 0.226 0.000 1.068 294 A CA -0.499 51.578 52.037 0.067 0.000 0.743 294 A CB 1.457 20.552 19.000 0.159 0.000 1.258 294 A HN 0.614 nan 8.150 nan 0.000 0.429 295 Q N 0.504 120.324 119.800 0.033 0.000 2.337 295 Q HA 0.507 4.847 4.340 0.001 0.000 0.266 295 Q C -1.424 174.572 176.000 -0.006 0.000 1.023 295 Q CA -0.813 55.090 55.803 0.167 0.000 0.829 295 Q CB 2.644 31.493 28.738 0.184 0.000 1.306 295 Q HN 0.686 nan 8.270 nan 0.000 0.449 296 L N 3.268 124.342 121.223 -0.248 0.000 2.264 296 L HA 0.333 4.673 4.340 0.001 0.000 0.289 296 L C -1.470 175.268 176.870 -0.220 0.000 1.044 296 L CA -0.291 54.243 54.840 -0.510 0.000 0.807 296 L CB 0.563 42.004 42.059 -1.030 0.000 1.192 296 L HN 0.452 nan 8.230 nan 0.000 0.425 297 L N 5.210 126.301 121.223 -0.220 0.000 2.265 297 L HA 0.453 4.793 4.340 0.001 0.000 0.289 297 L C 0.085 176.854 176.870 -0.169 0.000 1.033 297 L CA 0.055 54.814 54.840 -0.135 0.000 0.814 297 L CB 1.153 43.130 42.059 -0.138 0.000 1.203 297 L HN 0.737 nan 8.230 nan 0.000 0.423 298 T N 1.398 115.882 114.554 -0.116 0.000 2.887 298 T HA 0.594 4.944 4.350 0.001 0.000 0.288 298 T C 0.807 175.406 174.700 -0.169 0.000 1.021 298 T CA -0.182 61.822 62.100 -0.160 0.000 1.000 298 T CB 1.727 70.487 68.868 -0.181 0.000 1.034 298 T HN 0.723 nan 8.240 nan 0.000 0.467 299 G N 3.175 111.880 108.800 -0.157 0.000 3.189 299 G HA2 0.247 4.207 3.960 0.001 0.000 0.225 299 G HA3 0.247 4.207 3.960 0.001 0.000 0.225 299 G C 0.531 175.284 174.900 -0.244 0.000 1.159 299 G CA -0.264 44.733 45.100 -0.172 0.000 0.763 299 G HN 0.736 nan 8.290 nan 0.000 0.549 300 I N 0.526 120.910 120.570 -0.311 0.000 2.779 300 I HA 0.150 4.320 4.170 0.001 0.000 0.285 300 I C -0.559 175.282 176.117 -0.461 0.000 1.134 300 I CA -0.541 60.552 61.300 -0.344 0.000 1.398 300 I CB 1.223 39.000 38.000 -0.371 0.000 1.404 300 I HN -0.095 nan 8.210 nan 0.000 0.587 301 D N 5.762 125.968 120.400 -0.323 0.000 2.317 301 D HA 0.238 4.879 4.640 0.001 0.000 0.234 301 D C -0.813 175.356 176.300 -0.218 0.000 1.112 301 D CA -0.148 53.696 54.000 -0.261 0.000 0.840 301 D CB 0.401 41.115 40.800 -0.143 0.000 1.078 301 D HN 0.062 nan 8.370 nan 0.000 0.486 302 F N 2.318 122.244 119.950 -0.040 0.000 2.410 302 F HA 0.209 4.736 4.527 0.001 0.000 0.334 302 F C 1.433 177.209 175.800 -0.039 0.000 1.134 302 F CA -0.589 57.389 58.000 -0.036 0.000 1.227 302 F CB 0.178 39.153 39.000 -0.041 0.000 1.194 302 F HN 0.238 nan 8.300 nan 0.000 0.571 303 N N 1.700 120.520 118.700 0.200 0.000 2.293 303 N HA 0.199 4.940 4.740 0.001 0.000 0.253 303 N C 0.715 176.260 175.510 0.059 0.000 1.248 303 N CA 1.217 54.320 53.050 0.089 0.000 0.845 303 N CB 0.115 38.641 38.487 0.066 0.000 1.073 303 N HN 0.893 nan 8.380 nan 0.000 0.464 304 G N 2.442 111.257 108.800 0.025 0.000 2.569 304 G HA2 -0.334 3.627 3.960 0.001 0.000 0.259 304 G HA3 -0.334 3.627 3.960 0.001 0.000 0.259 304 G C 0.282 175.178 174.900 -0.007 0.000 1.263 304 G CA 0.378 45.478 45.100 0.001 0.000 0.928 304 G HN 0.868 nan 8.290 nan 0.000 0.572 305 N N -0.920 117.761 118.700 -0.032 0.000 2.238 305 N HA 0.208 4.949 4.740 0.001 0.000 0.222 305 N C 0.348 175.805 175.510 -0.088 0.000 1.133 305 N CA 0.410 53.424 53.050 -0.060 0.000 0.854 305 N CB 0.322 38.764 38.487 -0.075 0.000 1.041 305 N HN 0.578 nan 8.380 nan 0.000 0.510 306 T N 0.715 115.235 114.554 -0.057 0.000 2.891 306 T HA -0.032 4.319 4.350 0.001 0.000 0.296 306 T C 1.032 175.724 174.700 -0.014 0.000 1.025 306 T CA 0.111 62.164 62.100 -0.078 0.000 1.149 306 T CB 2.030 70.841 68.868 -0.095 0.000 1.007 306 T HN 0.036 nan 8.240 nan 0.000 0.528 307 V N 2.041 121.896 119.914 -0.098 0.000 3.548 307 V HA 0.485 4.605 4.120 0.001 0.000 0.279 307 V C 0.894 177.035 176.094 0.079 0.000 1.446 307 V CA 0.924 63.185 62.300 -0.065 0.000 1.023 307 V CB 0.462 31.951 31.823 -0.555 0.000 0.820 307 V HN 1.119 nan 8.190 nan 0.000 0.438 308 G N -0.324 108.432 108.800 -0.074 0.000 2.495 308 G HA2 0.636 4.596 3.960 0.001 0.000 0.294 308 G HA3 0.636 4.596 3.960 0.001 0.000 0.294 308 G C -1.670 173.126 174.900 -0.174 0.000 1.397 308 G CA -0.631 44.416 45.100 -0.087 0.000 0.790 308 G HN 0.023 nan 8.290 nan 0.000 0.486 309 R N -0.931 119.487 120.500 -0.137 0.000 2.680 309 R HA 0.723 5.064 4.340 0.001 0.000 0.269 309 R C -1.433 174.818 176.300 -0.082 0.000 1.026 309 R CA -0.319 55.699 56.100 -0.137 0.000 0.889 309 R CB 2.106 32.251 30.300 -0.259 0.000 1.241 309 R HN 1.385 nan 8.270 nan 0.000 0.463 310 A N 2.142 124.887 122.820 -0.124 0.000 2.572 310 A HA 0.576 4.896 4.320 0.001 0.000 0.295 310 A C -1.808 175.643 177.584 -0.222 0.000 1.072 310 A CA -0.610 51.380 52.037 -0.078 0.000 0.691 310 A CB 0.885 19.949 19.000 0.106 0.000 1.291 310 A HN 0.560 nan 8.150 nan 0.000 0.404 311 Y N 0.437 120.731 120.300 -0.010 0.000 2.326 311 Y HA 0.439 4.989 4.550 0.000 0.000 0.333 311 Y C 0.677 176.526 175.900 -0.085 0.000 1.240 311 Y CA 0.326 58.396 58.100 -0.051 0.000 1.365 311 Y CB 0.612 39.056 38.460 -0.027 0.000 1.289 311 Y HN 0.462 nan 8.280 nan 0.000 0.548 312 I N 1.581 122.189 120.570 0.063 0.000 2.365 312 I HA 0.281 4.451 4.170 0.001 0.000 0.291 312 I C 0.677 176.731 176.117 -0.105 0.000 1.004 312 I CA -0.356 60.884 61.300 -0.101 0.000 1.311 312 I CB 0.808 38.668 38.000 -0.233 0.000 1.401 312 I HN 0.873 nan 8.210 nan 0.000 0.491 313 G N 4.499 113.140 108.800 -0.265 0.000 2.352 313 G HA2 -0.245 3.716 3.960 0.001 0.000 0.283 313 G HA3 -0.245 3.716 3.960 0.001 0.000 0.283 313 G C 0.336 175.177 174.900 -0.098 0.000 0.946 313 G CA 0.605 45.412 45.100 -0.488 0.000 1.317 313 G HN 0.847 nan 8.290 nan 0.000 0.478 314 S N -0.252 115.426 115.700 -0.037 0.000 2.937 314 S HA 0.418 4.888 4.470 0.001 0.000 0.252 314 S C 0.618 175.271 174.600 0.088 0.000 1.022 314 S CA -0.645 57.582 58.200 0.045 0.000 1.079 314 S CB 0.658 63.869 63.200 0.018 0.000 1.035 314 S HN 0.530 nan 8.310 nan 0.000 0.594 315 L N 2.226 123.545 121.223 0.160 0.000 2.559 315 L HA 0.108 4.448 4.340 0.001 0.000 0.282 315 L C 1.167 178.120 176.870 0.138 0.000 1.232 315 L CA 1.122 56.067 54.840 0.176 0.000 0.885 315 L CB -0.388 41.829 42.059 0.263 0.000 1.131 315 L HN 0.795 nan 8.230 nan 0.000 0.498 316 c N 1.022 119.679 118.600 0.094 0.000 5.004 316 c HA -0.205 4.366 4.570 0.001 0.000 0.279 316 c C 1.091 175.193 174.090 0.020 0.000 1.815 316 c CA 0.320 56.684 56.329 0.058 0.000 1.785 316 c CB -2.515 40.035 42.510 0.067 0.000 2.284 316 c HN 0.804 nan 8.230 nan 0.000 0.590 317 K N 1.414 121.819 120.400 0.008 0.000 2.326 317 K HA 0.326 4.646 4.320 0.001 0.000 0.275 317 K C 1.328 177.887 176.600 -0.070 0.000 1.018 317 K CA 0.671 56.935 56.287 -0.039 0.000 0.962 317 K CB 0.657 33.116 32.500 -0.069 0.000 0.953 317 K HN 0.644 nan 8.250 nan 0.000 0.475 318 T N -1.684 112.821 114.554 -0.082 0.000 2.995 318 T HA -0.118 4.233 4.350 0.001 0.000 0.269 318 T C 1.129 175.750 174.700 -0.132 0.000 1.091 318 T CA 1.083 63.124 62.100 -0.099 0.000 1.128 318 T CB -0.187 68.625 68.868 -0.092 0.000 0.891 318 T HN 0.648 nan 8.240 nan 0.000 0.492 319 N N 0.671 119.281 118.700 -0.151 0.000 2.220 319 N HA 0.108 4.849 4.740 0.001 0.000 0.195 319 N C 0.959 176.314 175.510 -0.259 0.000 1.123 319 N CA -0.022 52.917 53.050 -0.185 0.000 0.874 319 N CB 0.209 38.593 38.487 -0.172 0.000 0.995 319 N HN 0.552 nan 8.380 nan 0.000 0.498 320 E N -0.841 119.200 120.200 -0.264 0.000 2.676 320 E HA 0.124 4.474 4.350 0.001 0.000 0.225 320 E C -0.630 175.948 176.600 -0.037 0.000 0.944 320 E CA -0.110 56.048 56.400 -0.402 0.000 1.156 320 E CB 0.634 29.907 29.700 -0.713 0.000 1.117 320 E HN 0.067 nan 8.360 nan 0.000 0.523 321 S N 1.734 117.423 115.700 -0.020 0.000 3.530 321 S HA 0.291 4.762 4.470 0.001 0.000 0.279 321 S C -0.627 174.028 174.600 0.092 0.000 1.280 321 S CA -0.037 58.198 58.200 0.059 0.000 0.946 321 S CB -0.230 62.995 63.200 0.042 0.000 1.501 321 S HN 0.041 nan 8.310 nan 0.000 0.498 322 V N 2.593 122.624 119.914 0.195 0.000 2.971 322 V HA 0.726 4.846 4.120 0.001 0.000 0.281 322 V C -0.976 175.312 176.094 0.323 0.000 1.470 322 V CA -0.299 62.145 62.300 0.239 0.000 0.966 322 V CB 1.961 33.838 31.823 0.091 0.000 1.156 322 V HN 0.774 nan 8.190 nan 0.000 0.441 323 A N 5.216 128.264 122.820 0.380 0.000 2.587 323 A HA 0.992 5.312 4.320 0.001 0.000 0.293 323 A C -1.244 176.498 177.584 0.264 0.000 1.087 323 A CA -0.465 51.739 52.037 0.278 0.000 0.692 323 A CB 1.897 21.045 19.000 0.247 0.000 1.291 323 A HN 1.642 nan 8.150 nan 0.000 0.407 324 I N -1.094 119.565 120.570 0.149 0.000 2.646 324 I HA 0.920 5.090 4.170 0.001 0.000 0.299 324 I C -1.448 174.752 176.117 0.138 0.000 1.036 324 I CA -1.063 60.298 61.300 0.102 0.000 1.074 324 I CB 2.131 40.191 38.000 0.100 0.000 1.258 324 I HN 0.324 nan 8.210 nan 0.000 0.430 325 V N 4.691 124.718 119.914 0.187 0.000 2.777 325 V HA 0.317 4.438 4.120 0.001 0.000 0.306 325 V C -0.490 175.761 176.094 0.261 0.000 1.112 325 V CA -0.470 61.969 62.300 0.231 0.000 0.917 325 V CB 1.679 33.608 31.823 0.176 0.000 1.018 325 V HN 0.888 nan 8.190 nan 0.000 0.426 326 Q N 2.470 122.494 119.800 0.373 0.000 2.286 326 Q HA 0.177 4.517 4.340 0.001 0.000 0.257 326 Q C -0.353 175.776 176.000 0.216 0.000 0.941 326 Q CA -0.331 55.608 55.803 0.227 0.000 0.912 326 Q CB 0.982 29.851 28.738 0.218 0.000 1.192 326 Q HN 0.776 nan 8.270 nan 0.000 0.410 327 D N 4.106 124.528 120.400 0.036 0.000 2.508 327 D HA -0.014 4.626 4.640 0.001 0.000 0.224 327 D C -0.184 176.074 176.300 -0.071 0.000 1.171 327 D CA 0.026 54.006 54.000 -0.034 0.000 1.006 327 D CB 0.002 40.792 40.800 -0.017 0.000 1.073 327 D HN 0.579 nan 8.370 nan 0.000 0.513 328 Y N 1.009 121.286 120.300 -0.038 0.000 2.524 328 Y HA 0.381 4.932 4.550 0.000 0.000 0.266 328 Y C -0.160 175.721 175.900 -0.030 0.000 1.180 328 Y CA -1.004 57.054 58.100 -0.070 0.000 1.244 328 Y CB 0.159 38.592 38.460 -0.045 0.000 1.125 328 Y HN -0.006 nan 8.280 nan 0.000 0.524 329 N N 0.809 119.290 118.700 -0.364 0.000 2.555 329 N HA 0.191 4.931 4.740 0.001 0.000 0.265 329 N C -0.062 175.385 175.510 -0.106 0.000 1.135 329 N CA -0.516 52.416 53.050 -0.197 0.000 0.925 329 N CB 1.458 39.780 38.487 -0.276 0.000 1.662 329 N HN 0.209 nan 8.380 nan 0.000 0.489 330 R N 0.658 121.155 120.500 -0.006 0.000 2.127 330 R HA 0.032 4.372 4.340 0.001 0.000 0.238 330 R C 0.250 176.543 176.300 -0.013 0.000 1.134 330 R CA 1.004 57.116 56.100 0.020 0.000 0.975 330 R CB 0.023 30.326 30.300 0.004 0.000 0.865 330 R HN 0.287 nan 8.270 nan 0.000 0.447 331 R N 2.092 122.563 120.500 -0.049 0.000 2.345 331 R HA 0.004 4.345 4.340 0.001 0.000 0.331 331 R C 1.438 177.688 176.300 -0.084 0.000 1.067 331 R CA 0.033 56.102 56.100 -0.052 0.000 0.962 331 R CB 0.237 30.509 30.300 -0.046 0.000 0.987 331 R HN 0.363 nan 8.270 nan 0.000 0.451 332 I N 0.103 120.644 120.570 -0.048 0.000 2.454 332 I HA -0.252 3.918 4.170 0.001 0.000 0.254 332 I C 2.132 178.211 176.117 -0.063 0.000 1.156 332 I CA 1.452 62.720 61.300 -0.054 0.000 1.433 332 I CB -0.368 37.622 38.000 -0.017 0.000 1.082 332 I HN 0.419 nan 8.210 nan 0.000 0.432 333 S N 2.167 117.838 115.700 -0.048 0.000 2.402 333 S HA -0.167 4.304 4.470 0.001 0.000 0.233 333 S C 1.913 176.439 174.600 -0.123 0.000 1.030 333 S CA 1.524 59.682 58.200 -0.069 0.000 1.003 333 S CB -0.908 62.279 63.200 -0.022 0.000 0.813 333 S HN 0.634 nan 8.310 nan 0.000 0.477 334 L N 0.479 121.637 121.223 -0.108 0.000 2.168 334 L HA 0.110 4.451 4.340 0.001 0.000 0.203 334 L C 2.662 179.469 176.870 -0.105 0.000 1.078 334 L CA 0.562 55.346 54.840 -0.093 0.000 0.780 334 L CB -0.463 41.557 42.059 -0.064 0.000 0.939 334 L HN 0.226 nan 8.230 nan 0.000 0.451 335 V N 0.351 120.135 119.914 -0.217 0.000 2.515 335 V HA -0.207 3.914 4.120 0.001 0.000 0.250 335 V C 2.728 178.794 176.094 -0.047 0.000 1.058 335 V CA 1.636 63.824 62.300 -0.188 0.000 1.064 335 V CB -0.913 30.755 31.823 -0.258 0.000 0.675 335 V HN 0.435 nan 8.190 nan 0.000 0.461 336 A N -0.039 122.746 122.820 -0.059 0.000 1.969 336 A HA -0.160 4.161 4.320 0.001 0.000 0.218 336 A C 2.469 180.024 177.584 -0.047 0.000 1.169 336 A CA 2.017 54.035 52.037 -0.032 0.000 0.635 336 A CB -0.533 18.445 19.000 -0.037 0.000 0.810 336 A HN 0.518 nan 8.150 nan 0.000 0.445 337 S N -0.194 115.450 115.700 -0.094 0.000 2.368 337 S HA -0.123 4.348 4.470 0.001 0.000 0.224 337 S C 2.035 176.612 174.600 -0.037 0.000 1.029 337 S CA 1.744 59.865 58.200 -0.131 0.000 0.988 337 S CB -0.605 62.486 63.200 -0.181 0.000 0.838 337 S HN 0.698 nan 8.310 nan 0.000 0.462 338 T N 3.098 117.671 114.554 0.032 0.000 2.720 338 T HA -0.045 4.306 4.350 0.001 0.000 0.268 338 T C 1.725 176.507 174.700 0.136 0.000 1.037 338 T CA 1.005 63.158 62.100 0.089 0.000 1.144 338 T CB -0.359 68.634 68.868 0.209 0.000 0.864 338 T HN 0.188 nan 8.240 nan 0.000 0.444 339 I N 2.013 122.655 120.570 0.120 0.000 2.163 339 I HA -0.160 4.011 4.170 0.001 0.000 0.243 339 I C 2.664 178.879 176.117 0.164 0.000 1.085 339 I CA 1.602 62.994 61.300 0.153 0.000 1.347 339 I CB -1.880 36.202 38.000 0.136 0.000 1.044 339 I HN 0.285 nan 8.210 nan 0.000 0.408 340 T N -0.301 114.313 114.554 0.100 0.000 2.746 340 T HA -0.221 4.130 4.350 0.001 0.000 0.267 340 T C 1.938 176.698 174.700 0.100 0.000 1.039 340 T CA 1.507 63.670 62.100 0.104 0.000 1.142 340 T CB -0.526 68.254 68.868 -0.148 0.000 0.866 340 T HN 0.376 nan 8.240 nan 0.000 0.444 341 H N 1.604 120.625 119.070 -0.081 0.000 2.290 341 H HA -0.092 4.464 4.556 0.001 0.000 0.298 341 H C 2.094 177.385 175.328 -0.063 0.000 1.087 341 H CA 1.684 57.660 56.048 -0.120 0.000 1.291 341 H CB -0.050 29.643 29.762 -0.115 0.000 1.369 341 H HN 0.204 nan 8.280 nan 0.000 0.492 342 E N 0.654 121.032 120.200 0.296 0.000 2.085 342 E HA -0.128 4.222 4.350 0.001 0.000 0.194 342 E C 2.491 179.221 176.600 0.217 0.000 0.994 342 E CA 0.395 56.972 56.400 0.295 0.000 0.801 342 E CB -0.581 29.285 29.700 0.277 0.000 0.743 342 E HN 0.325 nan 8.360 nan 0.000 0.453 343 L N 0.730 122.090 121.223 0.229 0.000 2.093 343 L HA 0.006 4.347 4.340 0.001 0.000 0.208 343 L C 2.132 179.130 176.870 0.214 0.000 1.085 343 L CA 2.007 56.977 54.840 0.216 0.000 0.755 343 L CB -1.290 40.895 42.059 0.209 0.000 0.904 343 L HN 0.155 nan 8.230 nan 0.000 0.435 344 G N -1.200 107.769 108.800 0.282 0.000 2.513 344 G HA2 -0.347 3.613 3.960 0.001 0.000 0.219 344 G HA3 -0.347 3.613 3.960 0.001 0.000 0.219 344 G C 1.535 176.403 174.900 -0.053 0.000 1.160 344 G CA 1.073 46.275 45.100 0.169 0.000 0.767 344 G HN 0.507 nan 8.290 nan 0.000 0.571 345 H N 0.721 119.732 119.070 -0.099 0.000 2.352 345 H HA -0.039 4.518 4.556 0.001 0.000 0.299 345 H C 2.664 177.895 175.328 -0.162 0.000 1.097 345 H CA 1.422 57.358 56.048 -0.187 0.000 1.311 345 H CB -0.213 29.450 29.762 -0.166 0.000 1.377 345 H HN 0.245 nan 8.280 nan 0.000 0.504 346 N N 0.743 119.475 118.700 0.054 0.000 2.244 346 N HA -0.075 4.666 4.740 0.001 0.000 0.183 346 N C 1.380 176.785 175.510 -0.174 0.000 1.016 346 N CA 0.381 53.432 53.050 0.002 0.000 0.866 346 N CB -0.164 38.376 38.487 0.089 0.000 0.980 346 N HN 0.293 nan 8.380 nan 0.000 0.430 347 L N 0.011 121.138 121.223 -0.159 0.000 2.715 347 L HA 0.216 4.557 4.340 0.001 0.000 0.238 347 L C 1.147 177.694 176.870 -0.539 0.000 1.212 347 L CA -0.051 54.640 54.840 -0.247 0.000 1.017 347 L CB -0.461 41.643 42.059 0.075 0.000 1.269 347 L HN 0.158 nan 8.230 nan 0.000 0.452 348 G N 0.353 108.746 108.800 -0.679 0.000 2.179 348 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 348 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 348 G C 0.221 175.002 174.900 -0.198 0.000 0.977 348 G CA -0.152 44.635 45.100 -0.523 0.000 0.641 348 G HN 0.354 nan 8.290 nan 0.000 0.533 349 I N 1.386 121.865 120.570 -0.151 0.000 2.342 349 I HA 0.470 4.641 4.170 0.001 0.000 0.291 349 I C 0.883 176.901 176.117 -0.165 0.000 1.010 349 I CA -1.054 60.206 61.300 -0.066 0.000 1.308 349 I CB 0.763 38.745 38.000 -0.031 0.000 1.400 349 I HN 0.085 nan 8.210 nan 0.000 0.488 350 H N 3.372 122.444 119.070 0.005 0.000 2.500 350 H HA 0.338 4.894 4.556 0.001 0.000 0.351 350 H C -0.454 174.848 175.328 -0.044 0.000 1.281 350 H CA -0.447 55.588 56.048 -0.023 0.000 1.368 350 H CB 0.412 30.172 29.762 -0.003 0.000 1.616 350 H HN 0.482 nan 8.280 nan 0.000 0.591 351 H N 0.223 119.465 119.070 0.287 0.000 2.897 351 H HA -0.023 4.534 4.556 0.001 0.000 0.347 351 H C -0.168 175.233 175.328 0.122 0.000 1.068 351 H CA -0.263 55.889 56.048 0.174 0.000 1.426 351 H CB 0.371 30.249 29.762 0.194 0.000 1.410 351 H HN 0.474 nan 8.280 nan 0.000 0.597 352 D N 3.020 123.553 120.400 0.222 0.000 2.493 352 D HA -0.025 4.615 4.640 0.001 0.000 0.240 352 D C 0.247 176.619 176.300 0.120 0.000 1.142 352 D CA 0.197 54.278 54.000 0.135 0.000 0.872 352 D CB 0.679 41.536 40.800 0.095 0.000 1.173 352 D HN 0.290 nan 8.370 nan 0.000 0.467 353 K N 1.032 121.487 120.400 0.091 0.000 2.138 353 K HA 0.247 4.568 4.320 0.001 0.000 0.251 353 K C 0.851 177.481 176.600 0.049 0.000 1.015 353 K CA -0.405 55.922 56.287 0.066 0.000 0.917 353 K CB 0.729 33.259 32.500 0.051 0.000 1.021 353 K HN 0.363 nan 8.250 nan 0.000 0.485 354 A N 0.930 123.772 122.820 0.036 0.000 2.131 354 A HA -0.145 4.176 4.320 0.001 0.000 0.220 354 A C 1.548 179.147 177.584 0.025 0.000 1.158 354 A CA 2.054 54.107 52.037 0.027 0.000 0.665 354 A CB -0.477 18.535 19.000 0.019 0.000 0.795 354 A HN 0.631 nan 8.150 nan 0.000 0.460 355 S N -1.924 113.793 115.700 0.028 0.000 2.556 355 S HA 0.188 4.658 4.470 0.001 0.000 0.216 355 S C 0.546 175.164 174.600 0.029 0.000 0.970 355 S CA -0.117 58.099 58.200 0.026 0.000 0.912 355 S CB -0.843 62.371 63.200 0.023 0.000 0.790 355 S HN 0.507 nan 8.310 nan 0.000 0.504 356 c N 1.025 119.646 118.600 0.036 0.000 2.362 356 c HA 0.586 5.156 4.570 0.001 0.000 0.363 356 c C 1.445 175.555 174.090 0.033 0.000 1.220 356 c CA -0.753 55.600 56.329 0.040 0.000 2.379 356 c CB 0.365 42.907 42.510 0.052 0.000 2.351 356 c HN 0.339 nan 8.230 nan 0.000 0.582 357 I N -0.749 119.840 120.570 0.032 0.000 3.557 357 I HA 0.168 4.338 4.170 0.001 0.000 0.259 357 I C 0.608 176.740 176.117 0.026 0.000 1.108 357 I CA 0.566 61.886 61.300 0.032 0.000 1.536 357 I CB -0.657 37.367 38.000 0.040 0.000 1.727 357 I HN 0.547 nan 8.210 nan 0.000 0.408 358 c N 1.582 120.197 118.600 0.025 0.000 2.345 358 c HA 0.705 5.276 4.570 0.001 0.000 0.370 358 c C 0.168 174.273 174.090 0.026 0.000 1.209 358 c CA -0.314 56.032 56.329 0.029 0.000 2.133 358 c CB 2.108 44.634 42.510 0.027 0.000 2.293 358 c HN 0.146 nan 8.230 nan 0.000 0.544 359 I N 1.838 122.424 120.570 0.026 0.000 2.740 359 I HA 0.419 4.589 4.170 0.001 0.000 0.303 359 I C -1.191 174.940 176.117 0.025 0.000 1.044 359 I CA -1.713 59.600 61.300 0.022 0.000 1.064 359 I CB 1.595 39.604 38.000 0.015 0.000 1.249 359 I HN 0.492 nan 8.210 nan 0.000 0.433 360 P HA 0.008 nan 4.420 nan 0.000 0.212 360 P C 0.678 178.003 177.300 0.041 0.000 1.180 360 P CA 0.799 63.915 63.100 0.026 0.000 0.902 360 P CB -0.141 31.572 31.700 0.021 0.000 0.778 361 G N 1.188 110.031 108.800 0.072 0.000 2.631 361 G HA2 0.299 4.259 3.960 0.001 0.000 0.271 361 G HA3 0.299 4.259 3.960 0.001 0.000 0.271 361 G C -2.224 172.705 174.900 0.048 0.000 1.302 361 G CA -0.714 44.436 45.100 0.083 0.000 1.002 361 G HN 0.201 nan 8.290 nan 0.000 0.519 362 P HA 0.165 nan 4.420 nan 0.000 0.271 362 P C -0.077 177.203 177.300 -0.034 0.000 1.233 362 P CA -0.423 62.670 63.100 -0.011 0.000 0.789 362 P CB 0.475 32.155 31.700 -0.032 0.000 0.951 363 c N 1.922 120.498 118.600 -0.040 0.000 2.644 363 c HA 0.119 4.689 4.570 0.001 0.000 0.417 363 c C 2.755 176.757 174.090 -0.146 0.000 1.304 363 c CA -0.467 55.814 56.329 -0.080 0.000 2.035 363 c CB -0.934 41.557 42.510 -0.032 0.000 2.673 363 c HN 0.528 nan 8.230 nan 0.000 0.602 364 I N 2.206 122.588 120.570 -0.313 0.000 2.236 364 I HA -0.189 3.981 4.170 0.001 0.000 0.249 364 I C 1.980 178.003 176.117 -0.156 0.000 1.102 364 I CA 1.953 63.004 61.300 -0.415 0.000 1.365 364 I CB -0.565 36.841 38.000 -0.990 0.000 1.051 364 I HN 0.672 nan 8.210 nan 0.000 0.420 365 M N -0.099 119.427 119.600 -0.123 0.000 2.494 365 M HA 0.130 4.611 4.480 0.001 0.000 0.232 365 M C 0.450 176.861 176.300 0.185 0.000 1.137 365 M CA -0.611 54.699 55.300 0.016 0.000 1.012 365 M CB -0.953 31.604 32.600 -0.072 0.000 1.567 365 M HN 0.012 nan 8.290 nan 0.000 0.486 366 L N 2.007 123.288 121.223 0.096 0.000 2.578 366 L HA -0.104 4.236 4.340 0.001 0.000 0.279 366 L C 1.641 178.553 176.870 0.070 0.000 1.227 366 L CA 0.832 55.710 54.840 0.063 0.000 0.900 366 L CB 0.235 42.294 42.059 -0.000 0.000 1.144 366 L HN 0.269 nan 8.230 nan 0.000 0.496 367 K N 3.126 123.500 120.400 -0.042 0.000 2.209 367 K HA -0.121 4.199 4.320 0.001 0.000 0.204 367 K C 0.197 176.664 176.600 -0.223 0.000 1.048 367 K CA 1.399 57.511 56.287 -0.292 0.000 0.940 367 K CB 0.139 32.315 32.500 -0.540 0.000 0.729 367 K HN 0.590 nan 8.250 nan 0.000 0.451 368 K N 0.161 120.473 120.400 -0.146 0.000 2.535 368 K HA 0.304 4.625 4.320 0.001 0.000 0.250 368 K C -1.521 175.019 176.600 -0.101 0.000 0.948 368 K CA -0.754 55.450 56.287 -0.138 0.000 0.796 368 K CB 1.502 33.932 32.500 -0.118 0.000 1.216 368 K HN -0.076 nan 8.250 nan 0.000 0.432 369 R N 0.663 121.100 120.500 -0.106 0.000 2.837 369 R HA 0.402 4.743 4.340 0.001 0.000 0.271 369 R C 0.043 176.310 176.300 -0.056 0.000 0.993 369 R CA -0.537 55.518 56.100 -0.074 0.000 0.931 369 R CB 1.967 32.216 30.300 -0.085 0.000 1.206 369 R HN 0.795 nan 8.270 nan 0.000 0.474 370 T N -3.059 111.475 114.554 -0.034 0.000 3.016 370 T HA 0.419 4.769 4.350 0.001 0.000 0.271 370 T C 0.272 174.970 174.700 -0.002 0.000 0.968 370 T CA -0.189 61.904 62.100 -0.011 0.000 0.891 370 T CB 0.760 69.622 68.868 -0.010 0.000 1.149 370 T HN 0.483 nan 8.240 nan 0.000 0.524 371 A N 2.686 125.497 122.820 -0.015 0.000 2.337 371 A HA 0.824 5.144 4.320 0.001 0.000 0.331 371 A C -2.752 174.789 177.584 -0.071 0.000 1.137 371 A CA -2.205 49.822 52.037 -0.015 0.000 0.807 371 A CB 0.712 19.720 19.000 0.013 0.000 1.250 371 A HN 0.175 nan 8.150 nan 0.000 0.468 372 P HA 0.212 nan 4.420 nan 0.000 0.264 372 P C -0.436 176.598 177.300 -0.443 0.000 1.179 372 P CA 0.486 63.401 63.100 -0.309 0.000 0.763 372 P CB 0.530 32.027 31.700 -0.339 0.000 0.806 373 A N 2.405 124.885 122.820 -0.565 0.000 2.318 373 A HA 0.605 4.925 4.320 0.001 0.000 0.324 373 A C -0.155 177.006 177.584 -0.705 0.000 1.170 373 A CA -0.499 51.261 52.037 -0.460 0.000 0.810 373 A CB 0.268 19.083 19.000 -0.308 0.000 1.198 373 A HN 0.419 nan 8.150 nan 0.000 0.484 374 F N 0.047 119.914 119.950 -0.138 0.000 2.746 374 F HA 0.198 4.725 4.527 0.001 0.000 0.313 374 F C 1.109 176.816 175.800 -0.155 0.000 1.095 374 F CA 0.289 58.213 58.000 -0.128 0.000 1.224 374 F CB 0.647 39.605 39.000 -0.069 0.000 1.060 374 F HN 0.723 nan 8.300 nan 0.000 0.584 375 Q N -0.635 119.138 119.800 -0.044 0.000 2.418 375 Q HA 0.395 4.735 4.340 0.001 0.000 0.282 375 Q C -1.630 174.277 176.000 -0.155 0.000 1.044 375 Q CA -0.775 55.000 55.803 -0.046 0.000 0.813 375 Q CB 1.812 30.587 28.738 0.061 0.000 1.428 375 Q HN 0.018 nan 8.270 nan 0.000 0.402 376 F N 1.514 121.409 119.950 -0.092 0.000 2.375 376 F HA 0.311 4.839 4.527 0.001 0.000 0.333 376 F C 1.029 176.804 175.800 -0.042 0.000 1.104 376 F CA -0.154 57.788 58.000 -0.098 0.000 1.149 376 F CB 1.762 40.678 39.000 -0.140 0.000 1.190 376 F HN 0.680 nan 8.300 nan 0.000 0.533 377 S N 0.663 116.452 115.700 0.148 0.000 2.568 377 S HA 0.015 4.486 4.470 0.001 0.000 0.282 377 S C 1.278 175.944 174.600 0.111 0.000 1.338 377 S CA -0.238 58.024 58.200 0.104 0.000 1.045 377 S CB 1.034 64.283 63.200 0.082 0.000 0.873 377 S HN 0.823 nan 8.310 nan 0.000 0.516 378 S N 1.857 117.605 115.700 0.080 0.000 2.423 378 S HA -0.206 4.264 4.470 0.001 0.000 0.238 378 S C 1.761 176.404 174.600 0.072 0.000 1.028 378 S CA 1.386 59.628 58.200 0.069 0.000 1.000 378 S CB -1.684 61.547 63.200 0.052 0.000 0.797 378 S HN 0.842 nan 8.310 nan 0.000 0.487 379 c N 1.339 119.984 118.600 0.076 0.000 2.450 379 c HA 0.135 4.706 4.570 0.001 0.000 0.279 379 c C 3.130 177.278 174.090 0.096 0.000 1.335 379 c CA 0.404 56.780 56.329 0.078 0.000 1.749 379 c CB -1.635 40.919 42.510 0.073 0.000 1.963 379 c HN 0.637 nan 8.230 nan 0.000 0.501 380 S N 1.507 117.275 115.700 0.115 0.000 2.357 380 S HA -0.055 4.415 4.470 0.001 0.000 0.221 380 S C 1.783 176.433 174.600 0.084 0.000 1.031 380 S CA 1.052 59.329 58.200 0.128 0.000 0.982 380 S CB -0.279 63.072 63.200 0.251 0.000 0.853 380 S HN 0.387 nan 8.310 nan 0.000 0.458 381 I N 2.315 122.923 120.570 0.063 0.000 2.151 381 I HA -0.165 4.005 4.170 0.001 0.000 0.243 381 I C 2.574 178.767 176.117 0.127 0.000 1.080 381 I CA 1.280 62.613 61.300 0.055 0.000 1.339 381 I CB -1.245 36.783 38.000 0.047 0.000 1.039 381 I HN 0.239 nan 8.210 nan 0.000 0.409 382 R N 0.912 121.469 120.500 0.094 0.000 2.096 382 R HA -0.230 4.111 4.340 0.001 0.000 0.240 382 R C 2.154 178.508 176.300 0.090 0.000 1.139 382 R CA 2.121 58.268 56.100 0.079 0.000 0.952 382 R CB -0.452 29.885 30.300 0.061 0.000 0.854 382 R HN 0.520 nan 8.270 nan 0.000 0.436 383 E N -1.016 119.254 120.200 0.117 0.000 2.152 383 E HA -0.194 4.156 4.350 0.001 0.000 0.192 383 E C 1.831 178.538 176.600 0.177 0.000 0.983 383 E CA 0.807 57.287 56.400 0.133 0.000 0.818 383 E CB -0.199 29.590 29.700 0.148 0.000 0.758 383 E HN 0.412 nan 8.360 nan 0.000 0.467 384 Y N 1.218 121.543 120.300 0.042 0.000 2.153 384 Y HA -0.094 4.457 4.550 0.001 0.000 0.289 384 Y C 2.102 178.050 175.900 0.081 0.000 1.127 384 Y CA 1.583 59.721 58.100 0.064 0.000 1.131 384 Y CB -0.175 38.265 38.460 -0.033 0.000 0.995 384 Y HN -0.145 nan 8.280 nan 0.000 0.505 385 R N 0.465 120.921 120.500 -0.074 0.000 2.103 385 R HA -0.207 4.134 4.340 0.001 0.000 0.242 385 R C 2.153 178.351 176.300 -0.171 0.000 1.142 385 R CA 2.093 58.072 56.100 -0.202 0.000 0.960 385 R CB -0.359 29.913 30.300 -0.046 0.000 0.858 385 R HN 0.568 nan 8.270 nan 0.000 0.439 386 E N -0.457 119.707 120.200 -0.060 0.000 2.107 386 E HA -0.211 4.140 4.350 0.001 0.000 0.191 386 E C 1.751 178.312 176.600 -0.065 0.000 0.982 386 E CA 0.984 57.351 56.400 -0.054 0.000 0.809 386 E CB -0.199 29.506 29.700 0.008 0.000 0.756 386 E HN 0.427 nan 8.360 nan 0.000 0.459 387 Y N 1.824 122.054 120.300 -0.117 0.000 2.081 387 Y HA -0.289 4.261 4.550 0.001 0.000 0.280 387 Y C 2.031 177.811 175.900 -0.199 0.000 1.163 387 Y CA 1.501 59.536 58.100 -0.109 0.000 1.135 387 Y CB -0.177 38.254 38.460 -0.048 0.000 0.970 387 Y HN -0.058 nan 8.280 nan 0.000 0.498 388 L N -0.657 120.253 121.223 -0.523 0.000 2.017 388 L HA -0.249 4.092 4.340 0.001 0.000 0.208 388 L C 2.385 178.805 176.870 -0.750 0.000 1.073 388 L CA 0.747 55.147 54.840 -0.733 0.000 0.745 388 L CB -0.696 40.998 42.059 -0.609 0.000 0.894 388 L HN 0.307 nan 8.230 nan 0.000 0.432 389 L N -0.086 120.828 121.223 -0.515 0.000 2.042 389 L HA -0.214 4.126 4.340 0.001 0.000 0.210 389 L C 2.710 179.368 176.870 -0.353 0.000 1.076 389 L CA 1.730 56.320 54.840 -0.416 0.000 0.749 389 L CB -1.061 40.851 42.059 -0.244 0.000 0.893 389 L HN 0.263 nan 8.230 nan 0.000 0.432 390 R N -0.826 119.497 120.500 -0.295 0.000 2.075 390 R HA -0.092 4.249 4.340 0.001 0.000 0.226 390 R C 1.266 177.421 176.300 -0.242 0.000 1.114 390 R CA 1.427 57.403 56.100 -0.206 0.000 0.972 390 R CB 0.116 30.349 30.300 -0.111 0.000 0.869 390 R HN 0.277 nan 8.270 nan 0.000 0.437 391 D N -0.126 120.042 120.400 -0.387 0.000 2.355 391 D HA 0.084 4.725 4.640 0.001 0.000 0.206 391 D C -0.099 175.990 176.300 -0.351 0.000 1.010 391 D CA 0.107 53.898 54.000 -0.348 0.000 0.875 391 D CB 0.210 40.785 40.800 -0.375 0.000 0.966 391 D HN 0.070 nan 8.370 nan 0.000 0.512 392 R N 0.753 120.951 120.500 -0.504 0.000 3.092 392 R HA -0.124 4.216 4.340 0.001 0.000 0.245 392 R C -2.350 173.897 176.300 -0.089 0.000 0.881 392 R CA 0.031 55.887 56.100 -0.407 0.000 0.614 392 R CB -1.374 28.795 30.300 -0.218 0.000 1.128 392 R HN 0.242 nan 8.270 nan 0.000 0.483 393 P HA -0.047 nan 4.420 nan 0.000 0.269 393 P C 0.358 177.728 177.300 0.116 0.000 1.252 393 P CA 0.143 63.257 63.100 0.023 0.000 0.780 393 P CB 0.936 32.666 31.700 0.050 0.000 0.829 394 Q N 2.257 122.109 119.800 0.086 0.000 2.123 394 Q HA -0.085 4.255 4.340 0.001 0.000 0.199 394 Q C 1.984 178.021 176.000 0.061 0.000 0.966 394 Q CA 1.508 57.357 55.803 0.076 0.000 0.845 394 Q CB -1.047 27.719 28.738 0.047 0.000 0.907 394 Q HN 0.683 nan 8.270 nan 0.000 0.439 395 c N 0.320 118.960 118.600 0.067 0.000 2.485 395 c HA 0.120 4.691 4.570 0.001 0.000 0.283 395 c C 2.107 176.251 174.090 0.090 0.000 1.478 395 c CA -0.210 56.159 56.329 0.067 0.000 1.741 395 c CB -1.601 40.945 42.510 0.059 0.000 1.675 395 c HN 0.509 nan 8.230 nan 0.000 0.573 396 I N -2.627 118.005 120.570 0.102 0.000 3.928 396 I HA 0.239 4.410 4.170 0.001 0.000 0.335 396 I C 1.577 177.774 176.117 0.133 0.000 1.325 396 I CA 0.094 61.470 61.300 0.127 0.000 1.107 396 I CB -0.291 37.785 38.000 0.127 0.000 1.014 396 I HN 0.066 nan 8.210 nan 0.000 0.400 397 L N 1.779 123.055 121.223 0.089 0.000 2.249 397 L HA 0.145 4.486 4.340 0.001 0.000 0.207 397 L C 0.754 177.711 176.870 0.146 0.000 1.090 397 L CA 0.827 55.704 54.840 0.061 0.000 0.802 397 L CB -1.245 40.781 42.059 -0.056 0.000 0.947 397 L HN 0.601 nan 8.230 nan 0.000 0.453 398 N N 0.544 119.315 118.700 0.118 0.000 2.530 398 N HA 0.026 4.767 4.740 0.001 0.000 0.273 398 N C -0.017 175.508 175.510 0.026 0.000 1.173 398 N CA -0.287 52.806 53.050 0.071 0.000 0.967 398 N CB 0.875 39.381 38.487 0.033 0.000 1.109 398 N HN -0.053 nan 8.380 nan 0.000 0.453 399 K N 2.523 122.840 120.400 -0.139 0.000 2.248 399 K HA 0.271 4.592 4.320 0.001 0.000 0.281 399 K C -2.250 174.214 176.600 -0.226 0.000 1.054 399 K CA -1.920 54.051 56.287 -0.526 0.000 0.903 399 K CB 0.654 32.873 32.500 -0.469 0.000 1.077 399 K HN 0.581 nan 8.250 nan 0.000 0.474 400 P HA 0.029 nan 4.420 nan 0.000 0.272 400 P C -0.320 177.031 177.300 0.085 0.000 1.223 400 P CA -0.562 62.535 63.100 -0.004 0.000 0.784 400 P CB 0.535 32.239 31.700 0.006 0.000 0.923 401 L N 2.040 123.302 121.223 0.065 0.000 2.456 401 L HA -0.013 4.327 4.340 0.001 0.000 0.272 401 L C 2.117 179.065 176.870 0.130 0.000 1.189 401 L CA 0.722 55.604 54.840 0.069 0.000 0.846 401 L CB 0.178 42.260 42.059 0.038 0.000 1.111 401 L HN 0.602 nan 8.230 nan 0.000 0.475 402 S N 1.089 116.861 115.700 0.120 0.000 2.400 402 S HA -0.181 4.290 4.470 0.001 0.000 0.232 402 S C 1.489 176.149 174.600 0.100 0.000 1.025 402 S CA 1.425 59.719 58.200 0.157 0.000 0.993 402 S CB -0.576 62.656 63.200 0.053 0.000 0.808 402 S HN 0.809 nan 8.310 nan 0.000 0.478 403 T N -1.380 113.211 114.554 0.061 0.000 3.085 403 T HA 0.101 4.452 4.350 0.001 0.000 0.263 403 T C 0.790 175.518 174.700 0.047 0.000 1.127 403 T CA 0.755 62.881 62.100 0.044 0.000 1.103 403 T CB -0.255 68.630 68.868 0.029 0.000 0.921 403 T HN 0.295 nan 8.240 nan 0.000 0.510 404 D N 0.816 121.251 120.400 0.059 0.000 2.349 404 D HA 0.274 4.914 4.640 0.001 0.000 0.214 404 D C 0.378 176.708 176.300 0.051 0.000 1.063 404 D CA -0.072 53.960 54.000 0.054 0.000 0.847 404 D CB 0.118 40.952 40.800 0.056 0.000 0.933 404 D HN 0.475 nan 8.370 nan 0.000 0.513 405 I N 1.590 122.193 120.570 0.055 0.000 2.471 405 I HA -0.045 4.126 4.170 0.001 0.000 0.286 405 I C 1.708 177.832 176.117 0.011 0.000 1.079 405 I CA -0.322 60.999 61.300 0.036 0.000 1.398 405 I CB 1.714 39.746 38.000 0.054 0.000 1.403 405 I HN -0.200 nan 8.210 nan 0.000 0.530 406 V N 1.638 121.550 119.914 -0.004 0.000 3.565 406 V HA 0.086 4.206 4.120 0.001 0.000 0.260 406 V C 1.020 177.056 176.094 -0.097 0.000 1.231 406 V CA 0.075 62.366 62.300 -0.014 0.000 1.100 406 V CB -0.300 31.530 31.823 0.012 0.000 0.807 406 V HN 0.748 nan 8.190 nan 0.000 0.454 407 S N 1.981 117.591 115.700 -0.150 0.000 2.562 407 S HA 0.421 4.891 4.470 0.001 0.000 0.281 407 S C -2.302 172.068 174.600 -0.384 0.000 1.333 407 S CA -0.868 57.054 58.200 -0.464 0.000 1.052 407 S CB 0.099 63.155 63.200 -0.240 0.000 0.884 407 S HN 0.397 nan 8.310 nan 0.000 0.506 408 P HA 0.265 nan 4.420 nan 0.000 0.267 408 P C -2.441 174.783 177.300 -0.128 0.000 1.200 408 P CA -1.074 61.876 63.100 -0.251 0.000 0.772 408 P CB -0.846 30.716 31.700 -0.230 0.000 0.855 409 P HA 0.133 nan 4.420 nan 0.000 0.266 409 P C -0.481 176.823 177.300 0.005 0.000 1.195 409 P CA 0.711 63.810 63.100 -0.002 0.000 0.768 409 P CB 0.248 31.945 31.700 -0.005 0.000 0.838 410 I N 2.499 123.093 120.570 0.040 0.000 2.439 410 I HA 0.183 4.354 4.170 0.001 0.000 0.283 410 I C -0.063 176.072 176.117 0.031 0.000 1.023 410 I CA -0.803 60.521 61.300 0.041 0.000 1.100 410 I CB 1.393 39.435 38.000 0.070 0.000 1.238 410 I HN 0.354 nan 8.210 nan 0.000 0.445 411 c N 6.268 124.869 118.600 0.001 0.000 2.540 411 c HA 0.591 5.162 4.570 0.001 0.000 0.377 411 c C 1.379 175.446 174.090 -0.037 0.000 1.274 411 c CA 1.010 57.322 56.329 -0.029 0.000 1.718 411 c CB -1.485 40.999 42.510 -0.043 0.000 2.391 411 c HN 1.116 nan 8.230 nan 0.000 0.565 412 G N 4.655 113.410 108.800 -0.074 0.000 2.227 412 G HA2 -0.223 3.737 3.960 0.001 0.000 0.168 412 G HA3 -0.223 3.737 3.960 0.001 0.000 0.168 412 G C 0.417 175.278 174.900 -0.065 0.000 1.006 412 G CA 0.253 45.280 45.100 -0.121 0.000 0.684 412 G HN 0.960 nan 8.290 nan 0.000 0.489 413 N N -0.921 117.808 118.700 0.048 0.000 2.270 413 N HA 0.299 5.039 4.740 0.001 0.000 0.198 413 N C 1.157 176.894 175.510 0.380 0.000 1.117 413 N CA 0.095 53.291 53.050 0.243 0.000 0.845 413 N CB 0.026 38.674 38.487 0.268 0.000 0.980 413 N HN 0.455 nan 8.380 nan 0.000 0.486 414 Y N -2.012 118.349 120.300 0.101 0.000 4.929 414 Y HA -0.261 4.290 4.550 0.001 0.000 0.252 414 Y C -0.686 175.256 175.900 0.070 0.000 0.950 414 Y CA 0.515 58.660 58.100 0.075 0.000 1.935 414 Y CB -2.146 36.370 38.460 0.093 0.000 1.440 414 Y HN 0.354 nan 8.280 nan 0.000 0.567 415 F N -0.035 119.911 119.950 -0.007 0.000 2.507 415 F HA 0.675 5.202 4.527 0.001 0.000 0.325 415 F C -0.283 175.479 175.800 -0.063 0.000 1.116 415 F CA -1.390 56.543 58.000 -0.112 0.000 0.930 415 F CB 1.021 39.793 39.000 -0.381 0.000 1.146 415 F HN -0.336 nan 8.300 nan 0.000 0.447 416 V N 5.728 125.264 119.914 -0.629 0.000 2.408 416 V HA 0.250 4.371 4.120 0.001 0.000 0.267 416 V C -0.221 175.724 176.094 -0.249 0.000 1.047 416 V CA 0.003 62.086 62.300 -0.362 0.000 0.937 416 V CB 0.891 32.502 31.823 -0.353 0.000 0.999 416 V HN 0.789 nan 8.190 nan 0.000 0.472 417 E N 2.708 122.878 120.200 -0.050 0.000 2.334 417 E HA 0.536 4.886 4.350 0.001 0.000 0.256 417 E C -0.858 175.738 176.600 -0.007 0.000 0.958 417 E CA -1.018 55.415 56.400 0.055 0.000 0.821 417 E CB 1.864 31.642 29.700 0.130 0.000 1.269 417 E HN 0.396 nan 8.360 nan 0.000 0.413 418 V N 1.593 121.515 119.914 0.013 0.000 2.644 418 V HA 0.104 4.225 4.120 0.001 0.000 0.305 418 V C 1.325 177.403 176.094 -0.028 0.000 1.053 418 V CA 1.953 64.247 62.300 -0.010 0.000 1.186 418 V CB 0.020 31.843 31.823 0.001 0.000 0.895 418 V HN 1.015 nan 8.190 nan 0.000 0.490 419 G N 3.555 112.329 108.800 -0.042 0.000 2.179 419 G HA2 -0.217 3.744 3.960 0.001 0.000 0.260 419 G HA3 -0.217 3.744 3.960 0.001 0.000 0.260 419 G C -0.003 174.848 174.900 -0.082 0.000 0.977 419 G CA 0.320 45.389 45.100 -0.052 0.000 0.641 419 G HN 0.701 nan 8.290 nan 0.000 0.533 420 E N -0.563 119.575 120.200 -0.102 0.000 2.207 420 E HA 0.558 4.908 4.350 0.001 0.000 0.270 420 E C 0.703 177.162 176.600 -0.235 0.000 0.927 420 E CA -0.601 55.706 56.400 -0.155 0.000 0.799 420 E CB 1.486 31.105 29.700 -0.135 0.000 1.172 420 E HN 0.351 nan 8.360 nan 0.000 0.404 421 E N 0.181 120.151 120.200 -0.385 0.000 2.162 421 E HA 0.056 4.406 4.350 0.001 0.000 0.193 421 E C 0.216 176.399 176.600 -0.695 0.000 0.953 421 E CA 0.468 56.442 56.400 -0.710 0.000 0.849 421 E CB 0.487 29.452 29.700 -1.224 0.000 0.810 421 E HN 0.566 nan 8.360 nan 0.000 0.470 422 c N -0.607 117.685 118.600 -0.513 0.000 3.086 422 c HA 0.695 5.265 4.570 0.001 0.000 0.311 422 c C -1.445 172.530 174.090 -0.192 0.000 1.260 422 c CA -1.220 54.949 56.329 -0.267 0.000 1.426 422 c CB 1.964 44.382 42.510 -0.153 0.000 1.826 422 c HN 0.058 nan 8.230 nan 0.000 0.474 423 D N 0.706 121.017 120.400 -0.149 0.000 2.736 423 D HA 0.453 5.093 4.640 0.001 0.000 0.243 423 D C 0.081 176.259 176.300 -0.203 0.000 1.304 423 D CA -0.160 53.739 54.000 -0.168 0.000 0.934 423 D CB 1.725 42.440 40.800 -0.141 0.000 1.382 423 D HN 1.034 nan 8.370 nan 0.000 0.571 424 c N 2.369 120.799 118.600 -0.283 0.000 3.240 424 c HA 0.828 5.398 4.570 0.001 0.000 0.271 424 c C 1.127 174.848 174.090 -0.615 0.000 1.534 424 c CA 0.302 56.456 56.329 -0.291 0.000 1.796 424 c CB -0.717 41.749 42.510 -0.074 0.000 2.892 424 c HN 0.796 nan 8.230 nan 0.000 0.566 425 G N 2.183 110.425 108.800 -0.930 0.000 2.527 425 G HA2 0.049 4.010 3.960 0.001 0.000 0.227 425 G HA3 0.049 4.010 3.960 0.001 0.000 0.227 425 G C -0.129 174.613 174.900 -0.265 0.000 1.291 425 G CA 0.063 44.686 45.100 -0.795 0.000 0.904 425 G HN 1.729 nan 8.290 nan 0.000 0.577 426 S N 0.792 116.433 115.700 -0.098 0.000 2.603 426 S HA 0.576 5.046 4.470 0.001 0.000 0.268 426 S C -0.994 173.589 174.600 -0.028 0.000 1.317 426 S CA -0.135 58.042 58.200 -0.037 0.000 1.012 426 S CB 1.800 65.006 63.200 0.010 0.000 0.926 426 S HN 0.532 nan 8.310 nan 0.000 0.539 427 P HA -0.171 nan 4.420 nan 0.000 0.218 427 P C 1.384 178.686 177.300 0.002 0.000 1.146 427 P CA 1.263 64.356 63.100 -0.012 0.000 0.813 427 P CB -0.060 31.634 31.700 -0.009 0.000 0.778 428 Q N -1.355 118.451 119.800 0.011 0.000 2.354 428 Q HA 0.152 4.492 4.340 0.001 0.000 0.203 428 Q C 1.823 177.844 176.000 0.035 0.000 0.933 428 Q CA 1.297 57.112 55.803 0.020 0.000 0.901 428 Q CB -0.856 27.893 28.738 0.018 0.000 1.007 428 Q HN 0.186 nan 8.270 nan 0.000 0.495 429 A N 0.863 123.714 122.820 0.050 0.000 2.147 429 A HA 0.071 4.391 4.320 0.001 0.000 0.211 429 A C 1.053 178.690 177.584 0.089 0.000 1.160 429 A CA 0.036 52.126 52.037 0.088 0.000 0.781 429 A CB -0.318 18.774 19.000 0.153 0.000 0.842 429 A HN 0.468 nan 8.150 nan 0.000 0.475 430 c N 1.804 120.431 118.600 0.046 0.000 2.648 430 c HA 0.176 4.746 4.570 0.001 0.000 0.406 430 c C 1.129 175.248 174.090 0.049 0.000 1.406 430 c CA -0.097 56.253 56.329 0.034 0.000 1.610 430 c CB -0.642 41.864 42.510 -0.007 0.000 2.451 430 c HN 0.600 nan 8.230 nan 0.000 0.608 431 Q N 3.430 123.272 119.800 0.070 0.000 2.280 431 Q HA 0.133 4.474 4.340 0.001 0.000 0.201 431 Q C 0.474 176.503 176.000 0.048 0.000 0.890 431 Q CA 0.234 56.072 55.803 0.058 0.000 0.947 431 Q CB 0.306 29.086 28.738 0.070 0.000 1.081 431 Q HN 0.747 nan 8.270 nan 0.000 0.502 432 S N 1.021 116.747 115.700 0.043 0.000 2.423 432 S HA 0.409 4.879 4.470 0.001 0.000 0.317 432 S C 0.955 175.574 174.600 0.033 0.000 1.065 432 S CA -0.215 58.009 58.200 0.040 0.000 1.111 432 S CB 1.370 64.596 63.200 0.043 0.000 0.968 432 S HN 0.365 nan 8.310 nan 0.000 0.474 433 A N 1.994 124.830 122.820 0.027 0.000 2.024 433 A HA -0.112 4.208 4.320 0.001 0.000 0.220 433 A C 1.445 179.044 177.584 0.026 0.000 1.164 433 A CA 1.229 53.279 52.037 0.021 0.000 0.643 433 A CB -0.434 18.574 19.000 0.013 0.000 0.806 433 A HN 0.781 nan 8.150 nan 0.000 0.451 434 c N -1.798 116.825 118.600 0.039 0.000 2.994 434 c HA 0.420 4.991 4.570 0.001 0.000 0.284 434 c C 0.645 174.802 174.090 0.112 0.000 1.404 434 c CA -1.098 55.263 56.329 0.053 0.000 1.775 434 c CB -1.756 40.768 42.510 0.024 0.000 2.458 434 c HN 0.609 nan 8.230 nan 0.000 0.593 435 c N 2.421 121.073 118.600 0.087 0.000 2.351 435 c HA 0.443 5.014 4.570 0.001 0.000 0.326 435 c C -0.005 174.101 174.090 0.026 0.000 1.272 435 c CA -0.448 55.925 56.329 0.074 0.000 1.650 435 c CB -0.084 42.447 42.510 0.036 0.000 2.257 435 c HN 0.656 nan 8.230 nan 0.000 0.505 436 N N 3.889 122.596 118.700 0.011 0.000 2.469 436 N HA 0.238 4.978 4.740 0.001 0.000 0.239 436 N C 0.945 176.434 175.510 -0.036 0.000 1.053 436 N CA 0.271 53.316 53.050 -0.008 0.000 0.937 436 N CB 1.392 39.877 38.487 -0.004 0.000 1.163 436 N HN 0.886 nan 8.380 nan 0.000 0.509 437 A N 4.058 126.854 122.820 -0.039 0.000 1.908 437 A HA -0.177 4.144 4.320 0.001 0.000 0.218 437 A C 2.149 179.695 177.584 -0.063 0.000 1.181 437 A CA 1.936 53.935 52.037 -0.064 0.000 0.627 437 A CB -0.632 18.331 19.000 -0.061 0.000 0.818 437 A HN 0.761 nan 8.150 nan 0.000 0.445 438 A N -0.759 122.036 122.820 -0.042 0.000 1.972 438 A HA -0.063 4.258 4.320 0.001 0.000 0.219 438 A C 2.209 179.769 177.584 -0.041 0.000 1.169 438 A CA 2.407 54.423 52.037 -0.036 0.000 0.635 438 A CB -0.867 18.119 19.000 -0.022 0.000 0.810 438 A HN 0.869 nan 8.150 nan 0.000 0.446 439 T N -7.197 107.328 114.554 -0.047 0.000 3.044 439 T HA 0.213 4.564 4.350 0.001 0.000 0.260 439 T C 0.542 175.194 174.700 -0.079 0.000 1.019 439 T CA 0.449 62.518 62.100 -0.052 0.000 0.921 439 T CB -0.831 68.011 68.868 -0.043 0.000 1.053 439 T HN 0.697 nan 8.240 nan 0.000 0.533 440 c N 1.916 120.458 118.600 -0.095 0.000 4.365 440 c HA -0.131 4.440 4.570 0.001 0.000 0.299 440 c C 0.231 174.201 174.090 -0.199 0.000 1.409 440 c CA 0.340 56.585 56.329 -0.140 0.000 2.007 440 c CB -2.780 39.651 42.510 -0.132 0.000 1.264 440 c HN 0.738 nan 8.230 nan 0.000 0.777 441 Q N -1.548 118.154 119.800 -0.163 0.000 2.365 441 Q HA 0.605 4.946 4.340 0.001 0.000 0.269 441 Q C -0.062 175.876 176.000 -0.104 0.000 1.061 441 Q CA -0.630 55.064 55.803 -0.182 0.000 0.816 441 Q CB 1.232 29.920 28.738 -0.084 0.000 1.325 441 Q HN 0.556 nan 8.270 nan 0.000 0.446 442 F N 1.959 121.892 119.950 -0.028 0.000 2.608 442 F HA -0.004 4.523 4.527 0.001 0.000 0.380 442 F C 1.112 176.899 175.800 -0.021 0.000 1.083 442 F CA 0.080 58.064 58.000 -0.026 0.000 1.266 442 F CB 0.317 39.302 39.000 -0.025 0.000 1.076 442 F HN 0.212 nan 8.300 nan 0.000 0.574 443 K N 2.167 122.672 120.400 0.175 0.000 2.336 443 K HA 0.131 4.451 4.320 0.001 0.000 0.262 443 K C 0.631 177.269 176.600 0.064 0.000 0.992 443 K CA -0.131 56.207 56.287 0.085 0.000 0.927 443 K CB 0.425 32.957 32.500 0.053 0.000 0.956 443 K HN 0.800 nan 8.250 nan 0.000 0.495 444 G N 0.071 108.894 108.800 0.038 0.000 2.636 444 G HA2 0.219 4.179 3.960 0.001 0.000 0.246 444 G HA3 0.219 4.179 3.960 0.001 0.000 0.246 444 G C 0.715 175.615 174.900 0.001 0.000 1.216 444 G CA -0.054 45.059 45.100 0.021 0.000 0.854 444 G HN 0.678 nan 8.290 nan 0.000 0.572 445 A N 0.050 122.864 122.820 -0.011 0.000 2.209 445 A HA 0.043 4.364 4.320 0.001 0.000 0.212 445 A C 1.990 179.563 177.584 -0.019 0.000 1.158 445 A CA 1.438 53.460 52.037 -0.025 0.000 0.742 445 A CB -0.166 18.814 19.000 -0.034 0.000 0.790 445 A HN 0.724 nan 8.150 nan 0.000 0.472 446 E N 0.124 120.318 120.200 -0.010 0.000 2.481 446 E HA -0.030 4.320 4.350 0.001 0.000 0.195 446 E C -0.370 176.225 176.600 -0.008 0.000 1.047 446 E CA 0.543 56.938 56.400 -0.009 0.000 0.867 446 E CB -0.810 28.888 29.700 -0.005 0.000 0.858 446 E HN 0.300 nan 8.360 nan 0.000 0.513 447 T N 2.922 117.471 114.554 -0.007 0.000 2.752 447 T HA 0.162 4.512 4.350 0.001 0.000 0.295 447 T C -0.251 174.443 174.700 -0.009 0.000 0.923 447 T CA -0.151 61.947 62.100 -0.004 0.000 1.112 447 T CB 0.668 69.537 68.868 0.002 0.000 0.884 447 T HN 0.123 nan 8.240 nan 0.000 0.525 448 E N 1.458 121.653 120.200 -0.008 0.000 2.338 448 E HA 0.218 4.568 4.350 0.001 0.000 0.272 448 E C 0.809 177.403 176.600 -0.008 0.000 1.029 448 E CA -0.657 55.737 56.400 -0.010 0.000 0.872 448 E CB 0.463 30.157 29.700 -0.009 0.000 1.015 448 E HN 0.863 nan 8.360 nan 0.000 0.417 449 c N 1.755 120.348 118.600 -0.011 0.000 3.403 449 c HA 0.384 4.954 4.570 0.001 0.000 0.317 449 c C 0.811 174.896 174.090 -0.009 0.000 1.346 449 c CA -0.700 55.624 56.329 -0.008 0.000 1.743 449 c CB -0.236 42.269 42.510 -0.008 0.000 2.308 449 c HN 0.677 nan 8.230 nan 0.000 0.675 450 R N 1.001 121.494 120.500 -0.012 0.000 2.695 450 R HA 0.458 4.798 4.340 0.001 0.000 0.288 450 R C -1.081 175.211 176.300 -0.014 0.000 1.344 450 R CA -0.135 55.957 56.100 -0.012 0.000 1.005 450 R CB 1.631 31.922 30.300 -0.015 0.000 1.233 450 R HN 0.233 nan 8.270 nan 0.000 0.442 451 V N 3.315 123.222 119.914 -0.011 0.000 2.999 451 V HA 0.257 4.377 4.120 0.001 0.000 0.307 451 V C 0.435 176.521 176.094 -0.014 0.000 1.084 451 V CA 0.468 62.761 62.300 -0.012 0.000 1.155 451 V CB 0.948 32.766 31.823 -0.008 0.000 0.975 451 V HN 0.856 nan 8.190 nan 0.000 0.490 452 A N 5.661 128.471 122.820 -0.015 0.000 2.522 452 A HA 0.182 4.503 4.320 0.001 0.000 0.256 452 A C 1.200 178.777 177.584 -0.012 0.000 1.086 452 A CA 0.503 52.529 52.037 -0.017 0.000 0.763 452 A CB -0.123 18.867 19.000 -0.018 0.000 1.024 452 A HN 1.072 nan 8.150 nan 0.000 0.502 453 K N 1.605 121.998 120.400 -0.012 0.000 2.211 453 K HA -0.011 4.310 4.320 0.001 0.000 0.203 453 K C -0.023 176.575 176.600 -0.004 0.000 1.050 453 K CA 1.407 57.689 56.287 -0.007 0.000 0.945 453 K CB -0.163 32.333 32.500 -0.008 0.000 0.732 453 K HN 0.813 nan 8.250 nan 0.000 0.451 454 D N -0.840 119.558 120.400 -0.004 0.000 2.992 454 D HA -0.075 4.565 4.640 0.001 0.000 0.349 454 D C -0.623 175.679 176.300 0.003 0.000 1.393 454 D CA -0.347 53.654 54.000 0.002 0.000 0.887 454 D CB -0.132 40.671 40.800 0.005 0.000 1.447 454 D HN -0.006 nan 8.370 nan 0.000 0.524 455 D N -1.025 119.383 120.400 0.014 0.000 2.340 455 D HA 0.039 4.679 4.640 0.001 0.000 0.220 455 D C 0.480 176.799 176.300 0.032 0.000 1.039 455 D CA 0.002 54.017 54.000 0.025 0.000 0.866 455 D CB -0.568 40.255 40.800 0.040 0.000 0.913 455 D HN 0.307 nan 8.370 nan 0.000 0.523 456 c N 0.206 118.817 118.600 0.018 0.000 2.974 456 c HA 0.235 4.805 4.570 0.001 0.000 0.282 456 c C 0.325 174.401 174.090 -0.024 0.000 1.292 456 c CA -0.587 55.751 56.329 0.014 0.000 1.710 456 c CB -0.952 41.576 42.510 0.030 0.000 2.036 456 c HN 0.201 nan 8.230 nan 0.000 0.629 457 D N 0.612 120.996 120.400 -0.027 0.000 2.163 457 D HA 0.452 5.092 4.640 0.001 0.000 0.248 457 D C -0.599 175.670 176.300 -0.052 0.000 1.035 457 D CA -0.003 53.973 54.000 -0.039 0.000 0.872 457 D CB 0.863 41.647 40.800 -0.026 0.000 1.183 457 D HN 0.186 nan 8.370 nan 0.000 0.445 458 L N 4.405 125.592 121.223 -0.060 0.000 2.307 458 L HA 0.425 4.766 4.340 0.001 0.000 0.282 458 L C -1.933 174.911 176.870 -0.044 0.000 1.051 458 L CA -1.846 52.958 54.840 -0.061 0.000 0.804 458 L CB 1.653 43.669 42.059 -0.072 0.000 1.197 458 L HN 0.280 nan 8.230 nan 0.000 0.431 459 P HA 0.170 nan 4.420 nan 0.000 0.275 459 P C -1.059 176.223 177.300 -0.031 0.000 1.227 459 P CA -0.440 62.643 63.100 -0.029 0.000 0.781 459 P CB 0.814 32.500 31.700 -0.024 0.000 0.906 460 E N 1.505 121.688 120.200 -0.028 0.000 2.249 460 E HA 0.487 4.838 4.350 0.001 0.000 0.280 460 E C -0.531 176.053 176.600 -0.026 0.000 1.016 460 E CA -0.229 56.153 56.400 -0.029 0.000 0.830 460 E CB 0.418 30.101 29.700 -0.029 0.000 1.081 460 E HN 0.278 nan 8.360 nan 0.000 0.395 461 L N 1.672 122.877 121.223 -0.030 0.000 2.341 461 L HA 0.407 4.748 4.340 0.001 0.000 0.267 461 L C -0.688 176.160 176.870 -0.036 0.000 1.009 461 L CA -0.714 54.109 54.840 -0.028 0.000 0.819 461 L CB 1.520 43.562 42.059 -0.028 0.000 1.323 461 L HN 0.638 nan 8.230 nan 0.000 0.425 462 c N 0.507 119.087 118.600 -0.033 0.000 2.597 462 c HA 0.114 4.685 4.570 0.001 0.000 0.412 462 c C 2.056 176.104 174.090 -0.069 0.000 1.348 462 c CA 0.328 56.629 56.329 -0.046 0.000 1.769 462 c CB -0.015 42.478 42.510 -0.028 0.000 2.641 462 c HN 0.984 nan 8.230 nan 0.000 0.612 463 T N -0.571 113.917 114.554 -0.109 0.000 3.085 463 T HA 0.202 4.553 4.350 0.001 0.000 0.263 463 T C 1.521 176.137 174.700 -0.140 0.000 1.127 463 T CA 1.133 63.157 62.100 -0.126 0.000 1.103 463 T CB -0.179 68.590 68.868 -0.164 0.000 0.921 463 T HN 1.726 nan 8.240 nan 0.000 0.510 464 G N 1.926 110.637 108.800 -0.149 0.000 2.199 464 G HA2 -0.298 3.662 3.960 0.001 0.000 0.254 464 G HA3 -0.298 3.662 3.960 0.001 0.000 0.254 464 G C 0.473 175.227 174.900 -0.243 0.000 0.982 464 G CA 0.535 45.563 45.100 -0.119 0.000 0.632 464 G HN 0.940 nan 8.290 nan 0.000 0.529 465 Q N -1.465 117.998 119.800 -0.562 0.000 1.986 465 Q HA 0.605 4.945 4.340 0.001 0.000 0.225 465 Q C -0.137 175.000 176.000 -1.438 0.000 0.836 465 Q CA 0.391 55.615 55.803 -0.965 0.000 1.008 465 Q CB 0.466 28.991 28.738 -0.354 0.000 1.253 465 Q HN 0.727 nan 8.270 nan 0.000 0.415 466 S N -1.000 113.886 115.700 -1.356 0.000 2.579 466 S HA 0.770 5.241 4.470 0.001 0.000 0.272 466 S C -0.345 174.078 174.600 -0.295 0.000 1.141 466 S CA 0.135 57.873 58.200 -0.769 0.000 0.843 466 S CB 1.691 64.698 63.200 -0.322 0.000 1.122 466 S HN 0.343 nan 8.310 nan 0.000 0.468 467 A N 1.560 124.434 122.820 0.089 0.000 1.997 467 A HA 0.361 4.681 4.320 0.001 0.000 0.212 467 A C 0.411 178.042 177.584 0.078 0.000 1.178 467 A CA 0.449 52.605 52.037 0.200 0.000 0.698 467 A CB -0.177 18.949 19.000 0.210 0.000 0.842 467 A HN 0.710 nan 8.150 nan 0.000 0.458 468 E N -0.508 119.710 120.200 0.031 0.000 2.242 468 E HA 0.235 4.585 4.350 0.001 0.000 0.275 468 E C -0.649 175.945 176.600 -0.010 0.000 1.002 468 E CA -0.711 55.697 56.400 0.013 0.000 0.841 468 E CB 1.126 30.832 29.700 0.010 0.000 1.109 468 E HN 0.223 nan 8.360 nan 0.000 0.394 469 c N 4.043 122.641 118.600 -0.005 0.000 2.590 469 c HA 0.105 4.675 4.570 0.001 0.000 0.411 469 c C -1.863 172.214 174.090 -0.022 0.000 1.420 469 c CA -1.011 55.309 56.329 -0.015 0.000 1.643 469 c CB -1.031 41.474 42.510 -0.008 0.000 2.528 469 c HN 0.412 nan 8.230 nan 0.000 0.606 470 P HA 0.067 nan 4.420 nan 0.000 0.266 470 P C 0.113 177.395 177.300 -0.029 0.000 1.186 470 P CA 0.520 63.598 63.100 -0.036 0.000 0.767 470 P CB 0.339 32.014 31.700 -0.042 0.000 0.820 471 T N -0.987 113.550 114.554 -0.028 0.000 2.855 471 T HA -0.023 4.327 4.350 0.001 0.000 0.322 471 T C 0.272 174.954 174.700 -0.031 0.000 1.088 471 T CA -0.549 61.536 62.100 -0.026 0.000 1.104 471 T CB 0.165 69.017 68.868 -0.026 0.000 0.996 471 T HN 0.296 nan 8.240 nan 0.000 0.549 472 D N 1.284 121.666 120.400 -0.030 0.000 2.383 472 D HA 0.199 4.839 4.640 0.001 0.000 0.245 472 D C -0.257 176.018 176.300 -0.042 0.000 1.263 472 D CA 0.020 54.000 54.000 -0.034 0.000 0.936 472 D CB -0.185 40.597 40.800 -0.030 0.000 1.053 472 D HN 0.496 nan 8.370 nan 0.000 0.507 473 S N 2.725 118.398 115.700 -0.045 0.000 2.584 473 S HA 0.468 4.938 4.470 0.001 0.000 0.273 473 S C 0.306 174.870 174.600 -0.060 0.000 1.311 473 S CA -0.640 57.527 58.200 -0.054 0.000 1.034 473 S CB 0.939 64.107 63.200 -0.054 0.000 0.939 473 S HN 0.378 nan 8.310 nan 0.000 0.513 474 L N 1.598 122.779 121.223 -0.071 0.000 2.313 474 L HA 0.502 4.842 4.340 0.001 0.000 0.268 474 L C 0.117 176.931 176.870 -0.093 0.000 1.010 474 L CA -1.144 53.650 54.840 -0.077 0.000 0.814 474 L CB 1.015 43.024 42.059 -0.082 0.000 1.304 474 L HN 0.467 nan 8.230 nan 0.000 0.441 475 Q N 1.630 121.370 119.800 -0.100 0.000 2.349 475 Q HA -0.008 4.333 4.340 0.001 0.000 0.287 475 Q C -0.096 175.838 176.000 -0.110 0.000 1.044 475 Q CA 0.479 56.196 55.803 -0.143 0.000 0.918 475 Q CB 0.405 29.049 28.738 -0.157 0.000 1.242 475 Q HN 0.343 nan 8.270 nan 0.000 0.405 476 R N 3.604 124.036 120.500 -0.113 0.000 2.566 476 R HA -0.090 4.251 4.340 0.001 0.000 0.273 476 R C -0.533 175.734 176.300 -0.054 0.000 0.981 476 R CA -0.110 55.949 56.100 -0.069 0.000 1.091 476 R CB 0.260 30.547 30.300 -0.021 0.000 0.924 476 R HN 0.689 nan 8.270 nan 0.000 0.411 477 N N 1.943 120.535 118.700 -0.180 0.000 2.454 477 N HA 0.043 4.783 4.740 0.001 0.000 0.254 477 N C 0.951 176.337 175.510 -0.207 0.000 1.228 477 N CA 1.273 54.076 53.050 -0.412 0.000 0.900 477 N CB 0.994 38.880 38.487 -1.001 0.000 1.089 477 N HN 0.836 nan 8.380 nan 0.000 0.449 478 G N 0.015 108.846 108.800 0.050 0.000 2.195 478 G HA2 -0.260 3.700 3.960 0.001 0.000 0.246 478 G HA3 -0.260 3.700 3.960 0.001 0.000 0.246 478 G C 0.046 175.127 174.900 0.302 0.000 0.984 478 G CA 0.084 45.371 45.100 0.311 0.000 0.633 478 G HN 0.819 nan 8.290 nan 0.000 0.525 479 H N 2.353 121.535 119.070 0.187 0.000 2.848 479 H HA 0.352 4.909 4.556 0.001 0.000 0.317 479 H C -2.169 173.303 175.328 0.240 0.000 1.046 479 H CA -0.869 55.282 56.048 0.171 0.000 1.470 479 H CB 1.182 30.991 29.762 0.078 0.000 1.483 479 H HN 0.125 nan 8.280 nan 0.000 0.548 480 P HA -0.032 nan 4.420 nan 0.000 0.266 480 P C -0.516 176.746 177.300 -0.064 0.000 1.195 480 P CA -0.011 63.017 63.100 -0.119 0.000 0.768 480 P CB 0.410 32.005 31.700 -0.175 0.000 0.838 481 c N 0.311 118.875 118.600 -0.061 0.000 3.285 481 c HA 0.486 5.056 4.570 0.001 0.000 0.320 481 c C -0.472 173.586 174.090 -0.053 0.000 1.411 481 c CA -0.893 55.435 56.329 -0.002 0.000 1.429 481 c CB 1.054 43.595 42.510 0.052 0.000 1.812 481 c HN 0.640 nan 8.230 nan 0.000 0.454 482 Q N 0.875 120.662 119.800 -0.022 0.000 2.429 482 Q HA -0.285 4.056 4.340 0.001 0.000 0.365 482 Q C 0.100 176.073 176.000 -0.046 0.000 1.384 482 Q CA 1.432 57.219 55.803 -0.027 0.000 1.089 482 Q CB -1.919 26.803 28.738 -0.026 0.000 1.264 482 Q HN 1.071 nan 8.270 nan 0.000 0.342 483 N N 0.638 119.315 118.700 -0.039 0.000 2.754 483 N HA -0.252 4.489 4.740 0.001 0.000 0.248 483 N C -1.072 174.396 175.510 -0.069 0.000 1.093 483 N CA 1.052 54.076 53.050 -0.043 0.000 0.699 483 N CB -0.838 37.630 38.487 -0.032 0.000 1.016 483 N HN 0.831 nan 8.380 nan 0.000 0.552 484 N N -1.843 116.797 118.700 -0.100 0.000 2.771 484 N HA -0.231 4.510 4.740 0.001 0.000 0.249 484 N C 0.342 175.736 175.510 -0.193 0.000 1.069 484 N CA 1.051 54.011 53.050 -0.149 0.000 0.688 484 N CB -0.806 37.623 38.487 -0.096 0.000 0.928 484 N HN 0.650 nan 8.380 nan 0.000 0.551 485 Q N -1.436 118.230 119.800 -0.223 0.000 2.360 485 Q HA 0.346 4.687 4.340 0.001 0.000 0.261 485 Q C -0.048 175.822 176.000 -0.216 0.000 0.802 485 Q CA 0.167 55.851 55.803 -0.199 0.000 0.983 485 Q CB 0.882 29.556 28.738 -0.107 0.000 1.211 485 Q HN 0.307 nan 8.270 nan 0.000 0.523 486 S N -0.665 114.897 115.700 -0.229 0.000 2.722 486 S HA 0.395 4.865 4.470 0.001 0.000 0.292 486 S C -0.999 173.168 174.600 -0.720 0.000 1.135 486 S CA -0.673 57.350 58.200 -0.295 0.000 1.003 486 S CB 0.289 63.455 63.200 -0.056 0.000 1.067 486 S HN 0.237 nan 8.310 nan 0.000 0.546 487 Y N 0.435 120.773 120.300 0.065 0.000 2.895 487 Y HA -0.030 4.520 4.550 0.001 0.000 0.334 487 Y C 1.168 177.159 175.900 0.151 0.000 1.261 487 Y CA -0.496 57.678 58.100 0.123 0.000 1.560 487 Y CB -0.575 37.980 38.460 0.158 0.000 1.253 487 Y HN 0.379 nan 8.280 nan 0.000 0.582 488 c N 4.209 122.975 118.600 0.277 0.000 2.465 488 c HA -0.057 4.513 4.570 0.001 0.000 0.402 488 c C 0.008 174.231 174.090 0.221 0.000 1.448 488 c CA 0.009 56.462 56.329 0.207 0.000 1.589 488 c CB -1.982 40.616 42.510 0.147 0.000 2.535 488 c HN 0.739 nan 8.230 nan 0.000 0.600 489 Y N 3.541 123.856 120.300 0.025 0.000 2.323 489 Y HA 0.303 4.853 4.550 0.001 0.000 0.322 489 Y C 0.031 175.919 175.900 -0.021 0.000 1.133 489 Y CA -0.797 57.291 58.100 -0.019 0.000 1.093 489 Y CB 0.275 38.809 38.460 0.123 0.000 1.203 489 Y HN 0.806 nan 8.280 nan 0.000 0.427 490 N N 4.105 122.460 118.700 -0.575 0.000 2.727 490 N HA -0.179 4.562 4.740 0.001 0.000 0.249 490 N C 0.806 176.192 175.510 -0.206 0.000 1.048 490 N CA 1.932 54.708 53.050 -0.457 0.000 0.714 490 N CB -1.158 36.953 38.487 -0.626 0.000 0.959 490 N HN 1.549 nan 8.380 nan 0.000 0.544 491 G N -2.131 106.591 108.800 -0.129 0.000 2.221 491 G HA2 -0.295 3.665 3.960 0.001 0.000 0.265 491 G HA3 -0.295 3.665 3.960 0.001 0.000 0.265 491 G C 0.149 175.035 174.900 -0.024 0.000 1.041 491 G CA 0.871 45.932 45.100 -0.065 0.000 0.807 491 G HN 0.688 nan 8.290 nan 0.000 0.502 492 T N -1.540 113.019 114.554 0.009 0.000 2.883 492 T HA 0.509 4.859 4.350 0.001 0.000 0.296 492 T C -0.422 174.336 174.700 0.097 0.000 1.117 492 T CA 0.266 62.396 62.100 0.049 0.000 1.006 492 T CB 2.024 70.927 68.868 0.057 0.000 1.191 492 T HN 0.694 nan 8.240 nan 0.000 0.508 493 c N 5.349 123.999 118.600 0.084 0.000 2.787 493 c HA 0.535 5.106 4.570 0.001 0.000 0.265 493 c C -2.490 171.646 174.090 0.076 0.000 1.190 493 c CA -2.038 54.342 56.329 0.085 0.000 1.616 493 c CB -0.940 41.599 42.510 0.049 0.000 1.732 493 c HN 0.529 nan 8.230 nan 0.000 0.433 494 P HA 0.261 nan 4.420 nan 0.000 0.271 494 P C -0.186 177.142 177.300 0.047 0.000 1.226 494 P CA 0.843 63.992 63.100 0.082 0.000 0.765 494 P CB 0.996 32.758 31.700 0.103 0.000 0.835 495 T N -0.056 114.516 114.554 0.030 0.000 2.900 495 T HA 0.390 4.740 4.350 0.001 0.000 0.295 495 T C 1.173 175.883 174.700 0.017 0.000 1.044 495 T CA -0.875 61.232 62.100 0.011 0.000 0.995 495 T CB 0.857 69.723 68.868 -0.003 0.000 1.072 495 T HN 0.063 nan 8.240 nan 0.000 0.473 496 L N 1.315 122.542 121.223 0.007 0.000 2.083 496 L HA -0.030 4.311 4.340 0.001 0.000 0.209 496 L C 3.007 179.912 176.870 0.058 0.000 1.083 496 L CA 1.502 56.361 54.840 0.032 0.000 0.752 496 L CB -0.904 41.164 42.059 0.014 0.000 0.899 496 L HN 0.801 nan 8.230 nan 0.000 0.433 497 T N -0.734 113.849 114.554 0.048 0.000 2.821 497 T HA -0.121 4.229 4.350 0.001 0.000 0.267 497 T C 1.749 176.484 174.700 0.059 0.000 1.046 497 T CA 1.224 63.362 62.100 0.064 0.000 1.139 497 T CB -0.186 68.712 68.868 0.050 0.000 0.871 497 T HN 0.255 nan 8.240 nan 0.000 0.454 498 N N 1.085 119.810 118.700 0.041 0.000 2.216 498 N HA -0.010 4.730 4.740 0.001 0.000 0.183 498 N C 2.037 177.569 175.510 0.037 0.000 1.017 498 N CA 0.808 53.881 53.050 0.037 0.000 0.861 498 N CB -0.210 38.295 38.487 0.029 0.000 0.986 498 N HN 0.520 nan 8.380 nan 0.000 0.428 499 Q N -0.263 119.559 119.800 0.036 0.000 2.124 499 Q HA -0.065 4.276 4.340 0.001 0.000 0.202 499 Q C 2.207 178.221 176.000 0.023 0.000 0.977 499 Q CA 1.173 56.993 55.803 0.028 0.000 0.850 499 Q CB -0.172 28.583 28.738 0.028 0.000 0.901 499 Q HN 0.382 nan 8.270 nan 0.000 0.429 500 c N 0.193 118.820 118.600 0.045 0.000 2.429 500 c HA -0.124 4.446 4.570 0.001 0.000 0.277 500 c C 2.482 176.596 174.090 0.041 0.000 1.262 500 c CA 0.497 56.853 56.329 0.046 0.000 1.733 500 c CB -0.781 41.799 42.510 0.118 0.000 2.010 500 c HN 0.487 nan 8.230 nan 0.000 0.483 501 I N 1.032 121.643 120.570 0.069 0.000 2.202 501 I HA -0.185 3.985 4.170 0.001 0.000 0.242 501 I C 2.826 178.962 176.117 0.032 0.000 1.091 501 I CA 2.095 63.440 61.300 0.074 0.000 1.368 501 I CB -0.716 37.326 38.000 0.070 0.000 1.058 501 I HN 0.448 nan 8.210 nan 0.000 0.410 502 T N 0.383 114.949 114.554 0.019 0.000 2.833 502 T HA -0.119 4.232 4.350 0.001 0.000 0.269 502 T C 1.872 176.562 174.700 -0.016 0.000 1.054 502 T CA 1.168 63.272 62.100 0.006 0.000 1.135 502 T CB -0.348 68.526 68.868 0.010 0.000 0.869 502 T HN 0.255 nan 8.240 nan 0.000 0.466 503 L N -0.553 120.648 121.223 -0.036 0.000 2.072 503 L HA 0.246 4.586 4.340 0.001 0.000 0.205 503 L C 2.388 179.185 176.870 -0.122 0.000 1.079 503 L CA 1.124 55.920 54.840 -0.073 0.000 0.752 503 L CB -0.128 41.878 42.059 -0.088 0.000 0.906 503 L HN 0.288 nan 8.230 nan 0.000 0.436 504 L N -1.961 119.159 121.223 -0.172 0.000 2.878 504 L HA 0.415 4.755 4.340 0.001 0.000 0.253 504 L C 0.580 177.371 176.870 -0.133 0.000 1.135 504 L CA 0.100 54.733 54.840 -0.346 0.000 0.943 504 L CB 0.855 42.347 42.059 -0.946 0.000 1.307 504 L HN 0.313 nan 8.230 nan 0.000 0.545 505 G N 0.596 109.412 108.800 0.026 0.000 2.541 505 G HA2 -0.127 3.833 3.960 0.001 0.000 0.686 505 G HA3 -0.127 3.833 3.960 0.001 0.000 0.686 505 G C -2.495 172.539 174.900 0.223 0.000 1.286 505 G CA -0.388 44.798 45.100 0.144 0.000 0.894 505 G HN -0.149 nan 8.290 nan 0.000 0.575 506 P HA -0.091 nan 4.420 nan 0.000 0.225 506 P C 0.986 178.273 177.300 -0.021 0.000 1.148 506 P CA 1.466 64.568 63.100 0.002 0.000 0.779 506 P CB -0.132 31.494 31.700 -0.122 0.000 0.780 507 H N -2.226 116.927 119.070 0.139 0.000 2.556 507 H HA 0.158 4.715 4.556 0.001 0.000 0.268 507 H C 0.348 175.487 175.328 -0.316 0.000 0.996 507 H CA 0.031 56.031 56.048 -0.080 0.000 1.157 507 H CB -0.425 29.231 29.762 -0.178 0.000 1.355 507 H HN 0.143 nan 8.280 nan 0.000 0.597 508 F N -0.359 119.656 119.950 0.108 0.000 2.556 508 F HA 0.424 4.952 4.527 0.001 0.000 0.327 508 F C 0.548 176.382 175.800 0.057 0.000 1.059 508 F CA -0.834 57.214 58.000 0.079 0.000 0.953 508 F CB 1.940 40.981 39.000 0.068 0.000 1.227 508 F HN -0.145 nan 8.300 nan 0.000 0.478 509 T N -2.003 112.695 114.554 0.240 0.000 2.778 509 T HA 0.496 4.847 4.350 0.001 0.000 0.293 509 T C -0.916 173.898 174.700 0.189 0.000 1.144 509 T CA -0.944 61.258 62.100 0.169 0.000 1.010 509 T CB 1.251 70.179 68.868 0.101 0.000 1.325 509 T HN 0.516 nan 8.240 nan 0.000 0.515 510 V N 1.753 121.766 119.914 0.164 0.000 2.694 510 V HA 0.264 4.384 4.120 0.001 0.000 0.306 510 V C 0.596 176.831 176.094 0.236 0.000 1.054 510 V CA 0.326 62.758 62.300 0.221 0.000 1.161 510 V CB 0.617 32.549 31.823 0.181 0.000 0.916 510 V HN 1.047 nan 8.190 nan 0.000 0.490 511 S N 8.324 124.206 115.700 0.304 0.000 2.584 511 S HA 0.256 4.727 4.470 0.001 0.000 0.270 511 S C -2.260 172.511 174.600 0.286 0.000 1.346 511 S CA -0.532 57.812 58.200 0.239 0.000 1.018 511 S CB 0.630 63.923 63.200 0.155 0.000 0.899 511 S HN 0.875 nan 8.310 nan 0.000 0.542 512 P HA 0.015 nan 4.420 nan 0.000 0.267 512 P C 0.464 177.892 177.300 0.215 0.000 1.200 512 P CA -0.103 63.081 63.100 0.140 0.000 0.772 512 P CB 0.512 32.253 31.700 0.068 0.000 0.855 513 K N 2.549 123.054 120.400 0.174 0.000 2.173 513 K HA -0.188 4.132 4.320 0.001 0.000 0.207 513 K C 2.003 178.727 176.600 0.206 0.000 1.046 513 K CA 2.209 58.608 56.287 0.185 0.000 0.929 513 K CB -0.995 31.541 32.500 0.059 0.000 0.720 513 K HN 0.643 nan 8.250 nan 0.000 0.453 514 G N 0.098 108.956 108.800 0.098 0.000 2.471 514 G HA2 -0.204 3.757 3.960 0.001 0.000 0.219 514 G HA3 -0.204 3.757 3.960 0.001 0.000 0.219 514 G C 1.479 176.357 174.900 -0.037 0.000 1.125 514 G CA 0.739 45.858 45.100 0.032 0.000 0.775 514 G HN 0.429 nan 8.290 nan 0.000 0.548 515 c N 0.274 118.817 118.600 -0.095 0.000 2.429 515 c HA 0.008 4.578 4.570 0.001 0.000 0.277 515 c C 2.407 176.125 174.090 -0.621 0.000 1.262 515 c CA 0.246 56.303 56.329 -0.454 0.000 1.733 515 c CB -1.305 40.847 42.510 -0.596 0.000 2.010 515 c HN 0.449 nan 8.230 nan 0.000 0.483 516 F N 2.241 122.077 119.950 -0.189 0.000 2.307 516 F HA -0.117 4.411 4.527 0.001 0.000 0.301 516 F C 2.130 177.918 175.800 -0.019 0.000 1.076 516 F CA 1.097 59.097 58.000 -0.001 0.000 1.383 516 F CB -0.880 38.173 39.000 0.088 0.000 1.055 516 F HN 0.328 nan 8.300 nan 0.000 0.526 517 N N 0.747 119.481 118.700 0.058 0.000 2.289 517 N HA -0.155 4.586 4.740 0.001 0.000 0.184 517 N C 1.982 177.482 175.510 -0.015 0.000 1.016 517 N CA 1.000 54.064 53.050 0.024 0.000 0.872 517 N CB -0.650 37.839 38.487 0.002 0.000 0.973 517 N HN 0.329 nan 8.380 nan 0.000 0.433 518 L N 1.067 122.226 121.223 -0.108 0.000 2.103 518 L HA -0.230 4.110 4.340 0.001 0.000 0.215 518 L C 1.471 178.356 176.870 0.025 0.000 1.080 518 L CA 1.119 55.910 54.840 -0.081 0.000 0.764 518 L CB -0.681 41.264 42.059 -0.191 0.000 0.890 518 L HN 0.151 nan 8.230 nan 0.000 0.435 519 N N -0.084 118.662 118.700 0.077 0.000 2.519 519 N HA -0.131 4.610 4.740 0.001 0.000 0.186 519 N C 1.715 177.282 175.510 0.095 0.000 1.062 519 N CA 1.104 54.215 53.050 0.101 0.000 0.910 519 N CB -0.213 38.347 38.487 0.122 0.000 0.958 519 N HN 0.488 nan 8.380 nan 0.000 0.445 520 M N -0.041 119.603 119.600 0.073 0.000 2.557 520 M HA -0.003 4.478 4.480 0.001 0.000 0.259 520 M C 1.769 178.107 176.300 0.064 0.000 1.086 520 M CA 0.771 56.109 55.300 0.063 0.000 1.096 520 M CB 0.007 32.635 32.600 0.045 0.000 1.424 520 M HN 0.067 nan 8.290 nan 0.000 0.488 521 R N 0.243 120.785 120.500 0.069 0.000 2.092 521 R HA -0.025 4.315 4.340 0.001 0.000 0.231 521 R C 1.516 177.872 176.300 0.093 0.000 1.119 521 R CA 1.029 57.171 56.100 0.070 0.000 0.970 521 R CB -0.415 29.924 30.300 0.065 0.000 0.864 521 R HN 0.550 nan 8.270 nan 0.000 0.440 522 G N 2.448 111.332 108.800 0.140 0.000 2.203 522 G HA2 -0.318 3.642 3.960 0.001 0.000 0.263 522 G HA3 -0.318 3.642 3.960 0.001 0.000 0.263 522 G C -0.217 174.777 174.900 0.157 0.000 1.012 522 G CA 0.812 46.019 45.100 0.178 0.000 0.749 522 G HN 0.570 nan 8.290 nan 0.000 0.512 523 D N -0.394 120.106 120.400 0.165 0.000 2.469 523 D HA 0.387 5.027 4.640 0.001 0.000 0.278 523 D C 1.376 177.782 176.300 0.177 0.000 1.231 523 D CA 0.079 54.153 54.000 0.123 0.000 1.075 523 D CB -0.119 40.738 40.800 0.096 0.000 1.121 523 D HN 0.255 nan 8.370 nan 0.000 0.571 524 D N -2.293 118.178 120.400 0.119 0.000 2.219 524 D HA 0.018 4.658 4.640 0.001 0.000 0.205 524 D C 1.867 178.343 176.300 0.293 0.000 0.970 524 D CA 1.150 55.216 54.000 0.110 0.000 0.851 524 D CB -0.413 40.395 40.800 0.013 0.000 0.943 524 D HN 0.453 nan 8.370 nan 0.000 0.488 525 G N -0.969 108.007 108.800 0.294 0.000 2.608 525 G HA2 0.112 4.072 3.960 0.001 0.000 0.210 525 G HA3 0.112 4.072 3.960 0.001 0.000 0.210 525 G C 0.409 175.398 174.900 0.148 0.000 1.139 525 G CA -0.204 45.061 45.100 0.275 0.000 0.812 525 G HN 0.232 nan 8.290 nan 0.000 0.529 526 S N 0.389 116.206 115.700 0.196 0.000 2.596 526 S HA 0.709 5.180 4.470 0.001 0.000 0.318 526 S C -1.085 173.584 174.600 0.114 0.000 1.097 526 S CA -0.627 57.586 58.200 0.022 0.000 1.080 526 S CB 0.880 64.158 63.200 0.130 0.000 0.991 526 S HN 0.486 nan 8.310 nan 0.000 0.471 527 F N -0.736 119.256 119.950 0.069 0.000 2.842 527 F HA 0.686 5.214 4.527 0.001 0.000 0.319 527 F C -1.085 174.743 175.800 0.046 0.000 1.159 527 F CA -1.399 56.629 58.000 0.048 0.000 0.902 527 F CB 0.048 39.064 39.000 0.026 0.000 1.311 527 F HN 0.400 nan 8.300 nan 0.000 0.453 528 c N 0.586 119.379 118.600 0.321 0.000 2.423 528 c HA 0.848 5.419 4.570 0.001 0.000 0.378 528 c C -0.328 173.951 174.090 0.315 0.000 1.244 528 c CA -0.669 55.808 56.329 0.246 0.000 1.978 528 c CB 1.970 44.560 42.510 0.134 0.000 2.252 528 c HN 0.815 nan 8.230 nan 0.000 0.526 529 R N 0.726 121.343 120.500 0.195 0.000 2.621 529 R HA 0.521 4.861 4.340 0.001 0.000 0.292 529 R C -0.878 175.463 176.300 0.068 0.000 0.969 529 R CA -0.468 55.706 56.100 0.123 0.000 0.887 529 R CB 1.574 31.945 30.300 0.118 0.000 1.180 529 R HN 0.650 nan 8.270 nan 0.000 0.450 530 M N 1.374 120.999 119.600 0.042 0.000 2.207 530 M HA -0.026 4.454 4.480 0.001 0.000 0.311 530 M C 1.753 178.066 176.300 0.022 0.000 1.127 530 M CA 0.495 55.810 55.300 0.026 0.000 1.181 530 M CB 0.487 33.096 32.600 0.015 0.000 1.409 530 M HN 0.696 nan 8.290 nan 0.000 0.461 531 E N 1.204 121.414 120.200 0.016 0.000 2.208 531 E HA -0.303 4.047 4.350 0.001 0.000 0.202 531 E C 1.025 177.633 176.600 0.014 0.000 1.014 531 E CA 2.045 58.454 56.400 0.015 0.000 0.819 531 E CB -0.018 29.688 29.700 0.011 0.000 0.735 531 E HN 0.780 nan 8.360 nan 0.000 0.469 532 D N -0.338 120.068 120.400 0.010 0.000 2.363 532 D HA -0.007 4.634 4.640 0.001 0.000 0.226 532 D C 0.512 176.814 176.300 0.003 0.000 1.020 532 D CA 0.632 54.636 54.000 0.006 0.000 0.892 532 D CB -0.055 40.746 40.800 0.002 0.000 0.900 532 D HN 0.145 nan 8.370 nan 0.000 0.531 533 G N 0.544 109.346 108.800 0.004 0.000 2.603 533 G HA2 0.397 4.358 3.960 0.001 0.000 0.324 533 G HA3 0.397 4.358 3.960 0.001 0.000 0.324 533 G C -0.103 174.791 174.900 -0.011 0.000 1.178 533 G CA -0.420 44.685 45.100 0.009 0.000 1.023 533 G HN 0.190 nan 8.290 nan 0.000 0.482 534 T N 0.223 114.766 114.554 -0.019 0.000 2.910 534 T HA 0.381 4.732 4.350 0.001 0.000 0.293 534 T C 0.445 175.111 174.700 -0.056 0.000 1.015 534 T CA -0.466 61.606 62.100 -0.047 0.000 1.094 534 T CB 1.056 69.901 68.868 -0.038 0.000 0.968 534 T HN 0.294 nan 8.240 nan 0.000 0.521 535 K N 2.549 122.870 120.400 -0.132 0.000 2.447 535 K HA 0.392 4.712 4.320 0.001 0.000 0.281 535 K C 0.025 176.596 176.600 -0.049 0.000 1.031 535 K CA -0.010 56.172 56.287 -0.175 0.000 1.019 535 K CB -0.228 32.062 32.500 -0.349 0.000 0.918 535 K HN 0.657 nan 8.250 nan 0.000 0.476 536 I N 0.995 121.591 120.570 0.043 0.000 2.865 536 I HA 0.607 4.778 4.170 0.001 0.000 0.302 536 I C -2.615 173.573 176.117 0.119 0.000 1.140 536 I CA -3.045 58.293 61.300 0.063 0.000 1.021 536 I CB 2.416 40.445 38.000 0.049 0.000 1.233 536 I HN 0.421 nan 8.210 nan 0.000 0.427 537 P HA 0.037 nan 4.420 nan 0.000 0.267 537 P C -0.525 176.831 177.300 0.095 0.000 1.200 537 P CA -0.064 63.097 63.100 0.101 0.000 0.772 537 P CB 0.548 32.288 31.700 0.067 0.000 0.855 538 c N 2.078 120.736 118.600 0.097 0.000 2.536 538 c HA 0.505 5.075 4.570 0.001 0.000 0.396 538 c C 1.378 175.502 174.090 0.056 0.000 1.279 538 c CA -0.240 56.136 56.329 0.078 0.000 2.148 538 c CB 0.148 42.708 42.510 0.084 0.000 2.584 538 c HN 0.647 nan 8.230 nan 0.000 0.579 539 A N 2.479 125.324 122.820 0.043 0.000 2.448 539 A HA 0.473 4.793 4.320 0.001 0.000 0.239 539 A C 1.397 179.000 177.584 0.032 0.000 1.080 539 A CA 0.439 52.494 52.037 0.031 0.000 0.779 539 A CB -0.031 18.982 19.000 0.021 0.000 1.026 539 A HN 1.343 nan 8.150 nan 0.000 0.499 540 A N 0.991 123.827 122.820 0.026 0.000 1.978 540 A HA -0.178 4.142 4.320 0.001 0.000 0.220 540 A C 1.952 179.548 177.584 0.021 0.000 1.170 540 A CA 2.102 54.155 52.037 0.026 0.000 0.636 540 A CB -0.494 18.517 19.000 0.019 0.000 0.810 540 A HN 0.951 nan 8.150 nan 0.000 0.448 541 K N -1.234 119.174 120.400 0.012 0.000 2.365 541 K HA -0.029 4.291 4.320 0.001 0.000 0.197 541 K C 0.112 176.711 176.600 -0.000 0.000 1.042 541 K CA 1.284 57.571 56.287 0.001 0.000 0.987 541 K CB 0.007 32.504 32.500 -0.006 0.000 0.779 541 K HN 0.201 nan 8.250 nan 0.000 0.484 542 D N 1.493 121.901 120.400 0.013 0.000 2.349 542 D HA -0.028 4.612 4.640 0.001 0.000 0.214 542 D C 1.813 178.136 176.300 0.038 0.000 1.063 542 D CA 0.481 54.490 54.000 0.015 0.000 0.847 542 D CB 0.859 41.671 40.800 0.020 0.000 0.933 542 D HN 0.217 nan 8.370 nan 0.000 0.513 543 V N -0.818 119.131 119.914 0.059 0.000 2.490 543 V HA -0.148 3.973 4.120 0.001 0.000 0.250 543 V C 1.849 178.055 176.094 0.187 0.000 1.061 543 V CA 1.131 63.508 62.300 0.129 0.000 1.064 543 V CB -0.541 31.372 31.823 0.150 0.000 0.670 543 V HN -0.012 nan 8.190 nan 0.000 0.461 544 K N -0.443 119.977 120.400 0.034 0.000 2.432 544 K HA 0.094 4.414 4.320 0.001 0.000 0.196 544 K C 1.684 178.272 176.600 -0.019 0.000 1.038 544 K CA 1.184 57.395 56.287 -0.127 0.000 0.986 544 K CB -0.195 32.072 32.500 -0.389 0.000 0.782 544 K HN 0.582 nan 8.250 nan 0.000 0.485 545 c N 0.684 119.292 118.600 0.013 0.000 2.697 545 c HA 0.162 4.733 4.570 0.001 0.000 0.267 545 c C 1.487 175.597 174.090 0.033 0.000 1.278 545 c CA -0.723 55.613 56.329 0.010 0.000 1.708 545 c CB -0.997 41.508 42.510 -0.008 0.000 1.860 545 c HN 0.431 nan 8.230 nan 0.000 0.589 546 G N 0.109 108.946 108.800 0.062 0.000 2.782 546 G HA2 0.443 4.403 3.960 0.001 0.000 0.201 546 G HA3 0.443 4.403 3.960 0.001 0.000 0.201 546 G C -0.270 174.561 174.900 -0.116 0.000 1.374 546 G CA -0.527 44.571 45.100 -0.003 0.000 1.039 546 G HN 0.304 nan 8.290 nan 0.000 0.576 547 R N -0.378 119.894 120.500 -0.381 0.000 2.566 547 R HA 0.038 4.378 4.340 0.001 0.000 0.273 547 R C 0.097 176.088 176.300 -0.515 0.000 0.981 547 R CA 0.066 55.816 56.100 -0.583 0.000 1.091 547 R CB -0.345 29.388 30.300 -0.945 0.000 0.924 547 R HN 0.288 nan 8.270 nan 0.000 0.411 548 L N 5.603 126.560 121.223 -0.442 0.000 2.331 548 L HA 0.259 4.600 4.340 0.001 0.000 0.278 548 L C -0.861 175.588 176.870 -0.703 0.000 1.106 548 L CA -0.352 54.309 54.840 -0.299 0.000 0.824 548 L CB 0.345 42.334 42.059 -0.116 0.000 1.142 548 L HN 0.705 nan 8.230 nan 0.000 0.443 549 Y N 2.587 122.717 120.300 -0.283 0.000 2.429 549 Y HA 0.442 4.993 4.550 0.001 0.000 0.342 549 Y C 0.110 175.974 175.900 -0.059 0.000 1.004 549 Y CA -0.635 57.282 58.100 -0.306 0.000 1.075 549 Y CB 1.794 39.881 38.460 -0.622 0.000 1.214 549 Y HN 0.467 nan 8.280 nan 0.000 0.455 550 c N 0.766 119.444 118.600 0.131 0.000 2.779 550 c HA 0.866 5.436 4.570 0.001 0.000 0.314 550 c C -0.057 174.174 174.090 0.234 0.000 1.231 550 c CA -0.710 55.728 56.329 0.183 0.000 1.652 550 c CB 2.010 44.593 42.510 0.121 0.000 2.198 550 c HN 0.869 nan 8.230 nan 0.000 0.483 551 T N 0.328 115.063 114.554 0.302 0.000 2.932 551 T HA 0.313 4.663 4.350 0.001 0.000 0.318 551 T C -1.169 173.613 174.700 0.137 0.000 1.265 551 T CA -0.314 61.924 62.100 0.230 0.000 1.036 551 T CB 1.229 70.165 68.868 0.113 0.000 1.209 551 T HN 0.784 nan 8.240 nan 0.000 0.484 552 E N 2.568 122.689 120.200 -0.131 0.000 2.452 552 E HA 0.053 4.403 4.350 0.001 0.000 0.261 552 E C 0.138 176.634 176.600 -0.173 0.000 0.987 552 E CA -0.080 56.064 56.400 -0.426 0.000 0.926 552 E CB 0.489 29.950 29.700 -0.399 0.000 0.934 552 E HN 0.264 nan 8.360 nan 0.000 0.452 553 K N 3.543 123.851 120.400 -0.154 0.000 2.569 553 K HA -0.165 4.155 4.320 0.001 0.000 0.280 553 K C 0.055 176.629 176.600 -0.043 0.000 0.984 553 K CA 0.554 56.810 56.287 -0.051 0.000 1.064 553 K CB 0.026 32.509 32.500 -0.027 0.000 0.866 553 K HN 0.729 nan 8.250 nan 0.000 0.492 554 N N 0.910 119.600 118.700 -0.017 0.000 2.710 554 N HA -0.241 4.499 4.740 0.001 0.000 0.249 554 N C 0.185 175.684 175.510 -0.019 0.000 1.059 554 N CA 1.239 54.281 53.050 -0.013 0.000 0.720 554 N CB -1.869 36.611 38.487 -0.011 0.000 0.983 554 N HN 0.713 nan 8.380 nan 0.000 0.544 555 T N -5.172 109.371 114.554 -0.019 0.000 3.144 555 T HA 0.309 4.660 4.350 0.001 0.000 0.290 555 T C 0.904 175.601 174.700 -0.004 0.000 0.966 555 T CA 0.303 62.392 62.100 -0.019 0.000 0.907 555 T CB 0.316 69.161 68.868 -0.038 0.000 1.152 555 T HN 0.068 nan 8.240 nan 0.000 0.532 556 M N 0.489 120.094 119.600 0.009 0.000 2.871 556 M HA -0.170 4.310 4.480 0.001 0.000 0.174 556 M C 0.257 176.561 176.300 0.007 0.000 0.655 556 M CA 0.455 55.761 55.300 0.011 0.000 0.654 556 M CB -3.147 29.454 32.600 0.001 0.000 2.369 556 M HN 0.429 nan 8.290 nan 0.000 0.306 557 S N -0.078 115.631 115.700 0.015 0.000 2.603 557 S HA 0.417 4.888 4.470 0.001 0.000 0.268 557 S C 0.502 175.109 174.600 0.012 0.000 1.317 557 S CA -0.578 57.631 58.200 0.014 0.000 1.012 557 S CB 1.227 64.448 63.200 0.034 0.000 0.926 557 S HN 0.476 nan 8.310 nan 0.000 0.539 558 c N 3.019 121.606 118.600 -0.021 0.000 2.281 558 c HA 0.722 5.292 4.570 0.001 0.000 0.325 558 c C -0.051 174.067 174.090 0.047 0.000 1.282 558 c CA -0.862 55.443 56.329 -0.040 0.000 1.640 558 c CB -1.366 41.004 42.510 -0.234 0.000 2.288 558 c HN 0.650 nan 8.230 nan 0.000 0.507 559 L N 3.105 124.407 121.223 0.130 0.000 2.350 559 L HA 0.679 5.020 4.340 0.001 0.000 0.260 559 L C -0.624 176.305 176.870 0.099 0.000 1.015 559 L CA -0.691 54.218 54.840 0.115 0.000 0.821 559 L CB 1.679 43.807 42.059 0.115 0.000 1.370 559 L HN 0.512 nan 8.230 nan 0.000 0.416 560 I N 2.697 123.286 120.570 0.032 0.000 2.362 560 I HA 0.323 4.493 4.170 0.001 0.000 0.289 560 I C -2.121 173.946 176.117 -0.083 0.000 0.994 560 I CA -1.816 59.438 61.300 -0.077 0.000 1.158 560 I CB 1.867 39.819 38.000 -0.080 0.000 1.315 560 I HN 0.299 nan 8.210 nan 0.000 0.451 561 P HA 0.150 nan 4.420 nan 0.000 0.266 561 P C -2.534 174.714 177.300 -0.086 0.000 1.215 561 P CA -1.304 61.724 63.100 -0.120 0.000 0.763 561 P CB -0.274 31.344 31.700 -0.137 0.000 0.806 562 P HA 0.103 nan 4.420 nan 0.000 0.271 562 P C -0.848 176.432 177.300 -0.032 0.000 1.226 562 P CA 0.108 63.185 63.100 -0.039 0.000 0.765 562 P CB 0.150 31.834 31.700 -0.026 0.000 0.835 563 N N 3.402 122.090 118.700 -0.019 0.000 2.572 563 N HA 0.216 4.957 4.740 0.001 0.000 0.287 563 N C -2.226 173.293 175.510 0.015 0.000 1.136 563 N CA -2.009 51.036 53.050 -0.008 0.000 0.900 563 N CB 0.300 38.776 38.487 -0.019 0.000 1.484 563 N HN 0.016 nan 8.380 nan 0.000 0.526 564 P HA -0.291 nan 4.420 nan 0.000 0.225 564 P C 0.302 177.623 177.300 0.035 0.000 1.154 564 P CA 1.615 64.726 63.100 0.019 0.000 0.933 564 P CB 0.263 31.969 31.700 0.010 0.000 0.790 565 D N -0.276 120.150 120.400 0.042 0.000 2.095 565 D HA -0.077 4.564 4.640 0.001 0.000 0.192 565 D C 1.618 178.022 176.300 0.173 0.000 0.990 565 D CA 1.858 55.900 54.000 0.070 0.000 0.836 565 D CB -1.051 39.785 40.800 0.061 0.000 0.979 565 D HN 0.319 nan 8.370 nan 0.000 0.447 566 G N -0.577 108.375 108.800 0.254 0.000 2.971 566 G HA2 0.554 4.515 3.960 0.001 0.000 0.235 566 G HA3 0.554 4.515 3.960 0.001 0.000 0.235 566 G C -0.399 174.532 174.900 0.051 0.000 1.351 566 G CA -0.738 44.421 45.100 0.099 0.000 1.039 566 G HN 0.087 nan 8.290 nan 0.000 0.563 567 I N 1.307 121.853 120.570 -0.040 0.000 2.556 567 I HA 0.195 4.366 4.170 0.001 0.000 0.284 567 I C 0.493 176.550 176.117 -0.099 0.000 1.114 567 I CA 0.484 61.753 61.300 -0.052 0.000 1.418 567 I CB 0.852 38.816 38.000 -0.060 0.000 1.394 567 I HN 0.160 nan 8.210 nan 0.000 0.552 568 M N 4.909 124.483 119.600 -0.045 0.000 2.724 568 M HA 0.546 5.026 4.480 0.001 0.000 0.310 568 M C 0.000 176.293 176.300 -0.013 0.000 1.217 568 M CA -0.993 54.280 55.300 -0.046 0.000 0.894 568 M CB 1.580 34.177 32.600 -0.005 0.000 1.719 568 M HN 0.550 nan 8.290 nan 0.000 0.479 569 A N 1.370 124.191 122.820 0.001 0.000 2.584 569 A HA 0.051 4.372 4.320 0.001 0.000 0.239 569 A C 0.038 177.620 177.584 -0.002 0.000 1.043 569 A CA 0.316 52.355 52.037 0.005 0.000 0.756 569 A CB -0.350 18.649 19.000 -0.001 0.000 0.963 569 A HN 0.814 nan 8.150 nan 0.000 0.511 570 E N 2.620 122.822 120.200 0.003 0.000 2.398 570 E HA 0.187 4.537 4.350 0.001 0.000 0.263 570 E C -2.244 174.333 176.600 -0.038 0.000 1.046 570 E CA -1.484 54.919 56.400 0.005 0.000 0.908 570 E CB 0.152 29.871 29.700 0.032 0.000 0.963 570 E HN 0.437 nan 8.360 nan 0.000 0.431 571 P HA -0.089 nan 4.420 nan 0.000 0.261 571 P C 0.451 177.501 177.300 -0.417 0.000 1.173 571 P CA 1.104 64.071 63.100 -0.222 0.000 0.760 571 P CB 0.327 31.913 31.700 -0.189 0.000 0.783 572 G N 1.682 110.236 108.800 -0.410 0.000 2.179 572 G HA2 -0.239 3.721 3.960 0.001 0.000 0.260 572 G HA3 -0.239 3.721 3.960 0.001 0.000 0.260 572 G C 0.325 175.206 174.900 -0.032 0.000 0.977 572 G CA 0.114 45.048 45.100 -0.278 0.000 0.641 572 G HN 0.593 nan 8.290 nan 0.000 0.533 573 T N 1.301 115.827 114.554 -0.046 0.000 2.902 573 T HA 0.303 4.653 4.350 0.001 0.000 0.301 573 T C 0.679 175.398 174.700 0.032 0.000 1.012 573 T CA 0.564 62.668 62.100 0.008 0.000 1.151 573 T CB 1.185 70.045 68.868 -0.013 0.000 0.946 573 T HN 0.468 nan 8.240 nan 0.000 0.542 574 K N 2.275 122.714 120.400 0.066 0.000 2.412 574 K HA 0.085 4.405 4.320 0.001 0.000 0.284 574 K C 0.718 177.324 176.600 0.011 0.000 1.046 574 K CA -0.474 55.875 56.287 0.103 0.000 0.999 574 K CB -0.068 32.448 32.500 0.026 0.000 0.941 574 K HN 0.875 nan 8.250 nan 0.000 0.474 575 c N 1.990 120.594 118.600 0.007 0.000 2.881 575 c HA 0.616 5.186 4.570 0.001 0.000 0.290 575 c C 0.586 174.644 174.090 -0.055 0.000 1.362 575 c CA -0.204 56.089 56.329 -0.061 0.000 1.757 575 c CB -1.157 41.310 42.510 -0.071 0.000 2.265 575 c HN 0.861 nan 8.230 nan 0.000 0.600 576 G N 0.307 109.102 108.800 -0.008 0.000 2.345 576 G HA2 0.317 4.277 3.960 0.001 0.000 0.310 576 G HA3 0.317 4.277 3.960 0.001 0.000 0.310 576 G C -2.230 172.712 174.900 0.070 0.000 1.476 576 G CA -0.861 44.241 45.100 0.004 0.000 0.978 576 G HN 0.226 nan 8.290 nan 0.000 0.656 577 D N 0.104 120.540 120.400 0.060 0.000 2.390 577 D HA 0.445 5.085 4.640 0.001 0.000 0.249 577 D C 1.373 177.737 176.300 0.106 0.000 1.144 577 D CA 1.606 55.671 54.000 0.109 0.000 0.880 577 D CB 1.059 41.893 40.800 0.057 0.000 1.182 577 D HN 1.741 nan 8.370 nan 0.000 0.451 578 G N 1.731 110.634 108.800 0.171 0.000 2.166 578 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 578 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 578 G C 0.102 174.906 174.900 -0.159 0.000 0.986 578 G CA 0.351 45.420 45.100 -0.052 0.000 0.683 578 G HN 0.454 nan 8.290 nan 0.000 0.527 579 M N -0.629 118.940 119.600 -0.053 0.000 2.518 579 M HA 0.679 5.160 4.480 0.001 0.000 0.300 579 M C -0.205 176.082 176.300 -0.021 0.000 1.175 579 M CA -1.072 54.175 55.300 -0.087 0.000 0.890 579 M CB 3.147 35.714 32.600 -0.055 0.000 1.710 579 M HN 0.555 nan 8.290 nan 0.000 0.453 580 V N -1.613 118.236 119.914 -0.107 0.000 3.049 580 V HA 0.593 4.713 4.120 0.001 0.000 0.309 580 V C -0.664 175.348 176.094 -0.135 0.000 1.148 580 V CA -1.045 61.205 62.300 -0.083 0.000 0.990 580 V CB 1.474 33.223 31.823 -0.123 0.000 1.039 580 V HN 1.026 nan 8.190 nan 0.000 0.430 581 c N 2.869 121.404 118.600 -0.108 0.000 2.648 581 c HA 0.666 5.236 4.570 0.001 0.000 0.419 581 c C 0.814 174.805 174.090 -0.165 0.000 1.352 581 c CA 0.629 56.890 56.329 -0.113 0.000 1.816 581 c CB -0.382 42.080 42.510 -0.080 0.000 2.598 581 c HN 1.149 nan 8.230 nan 0.000 0.598 582 S N 2.166 117.783 115.700 -0.138 0.000 2.668 582 S HA 0.418 4.889 4.470 0.001 0.000 0.277 582 S C -0.523 174.032 174.600 -0.076 0.000 1.170 582 S CA -0.657 57.460 58.200 -0.137 0.000 0.994 582 S CB 0.288 63.378 63.200 -0.182 0.000 1.051 582 S HN 0.824 nan 8.310 nan 0.000 0.484 583 K N 3.190 123.561 120.400 -0.048 0.000 3.156 583 K HA -0.203 4.117 4.320 0.001 0.000 0.266 583 K C 0.899 177.493 176.600 -0.011 0.000 0.966 583 K CA 0.939 57.215 56.287 -0.018 0.000 0.719 583 K CB -1.808 30.686 32.500 -0.011 0.000 1.333 583 K HN 1.566 nan 8.250 nan 0.000 0.468 584 G N -0.593 108.200 108.800 -0.011 0.000 2.148 584 G HA2 -0.345 3.615 3.960 0.001 0.000 0.254 584 G HA3 -0.345 3.615 3.960 0.001 0.000 0.254 584 G C -0.136 174.765 174.900 0.001 0.000 0.981 584 G CA 0.708 45.813 45.100 0.008 0.000 0.670 584 G HN 0.452 nan 8.290 nan 0.000 0.528 585 Q N -1.422 118.364 119.800 -0.022 0.000 2.433 585 Q HA 0.568 4.909 4.340 0.001 0.000 0.279 585 Q C -0.508 175.463 176.000 -0.048 0.000 1.105 585 Q CA -0.713 55.074 55.803 -0.026 0.000 0.815 585 Q CB 2.601 31.323 28.738 -0.026 0.000 1.403 585 Q HN 0.387 nan 8.270 nan 0.000 0.435 586 c N 2.793 121.367 118.600 -0.043 0.000 2.303 586 c HA 0.720 5.290 4.570 0.001 0.000 0.341 586 c C -0.066 173.983 174.090 -0.069 0.000 1.244 586 c CA -0.158 56.137 56.329 -0.058 0.000 1.765 586 c CB -1.100 41.383 42.510 -0.045 0.000 2.379 586 c HN 0.573 nan 8.230 nan 0.000 0.530 587 V N 4.064 123.918 119.914 -0.101 0.000 3.167 587 V HA 0.654 4.774 4.120 0.001 0.000 0.310 587 V C -0.616 175.391 176.094 -0.145 0.000 1.207 587 V CA -0.605 61.627 62.300 -0.114 0.000 1.059 587 V CB 1.774 33.521 31.823 -0.127 0.000 1.079 587 V HN 0.689 nan 8.190 nan 0.000 0.446 588 D N 0.982 121.299 120.400 -0.139 0.000 2.255 588 D HA 0.446 5.086 4.640 0.001 0.000 0.249 588 D C -0.288 175.881 176.300 -0.218 0.000 1.078 588 D CA 0.071 53.977 54.000 -0.157 0.000 0.896 588 D CB 2.013 42.748 40.800 -0.108 0.000 1.194 588 D HN 0.615 nan 8.370 nan 0.000 0.429 589 V N 2.880 122.632 119.914 -0.270 0.000 2.555 589 V HA 0.001 4.121 4.120 0.001 0.000 0.286 589 V C 0.439 176.454 176.094 -0.132 0.000 1.044 589 V CA -0.419 61.745 62.300 -0.226 0.000 1.026 589 V CB 0.692 32.340 31.823 -0.291 0.000 0.981 589 V HN 0.426 nan 8.190 nan 0.000 0.480 590 Q N 2.452 122.208 119.800 -0.073 0.000 2.823 590 Q HA 0.286 4.627 4.340 0.001 0.000 0.370 590 Q C 0.148 176.128 176.000 -0.034 0.000 1.110 590 Q CA -0.140 55.645 55.803 -0.030 0.000 0.990 590 Q CB -0.477 28.264 28.738 0.005 0.000 1.383 590 Q HN 0.718 nan 8.270 nan 0.000 0.430 591 T N -0.224 114.273 114.554 -0.094 0.000 3.390 591 T HA 0.596 4.947 4.350 0.001 0.000 0.315 591 T C 0.437 174.971 174.700 -0.276 0.000 1.799 591 T CA -0.307 61.738 62.100 -0.093 0.000 1.553 591 T CB 0.473 69.286 68.868 -0.092 0.000 1.002 591 T HN 0.502 nan 8.240 nan 0.000 0.715 592 A N 1.152 123.814 122.820 -0.263 0.000 2.580 592 A HA -0.185 4.136 4.320 0.001 0.000 0.302 592 A C -0.062 177.720 177.584 0.331 0.000 1.494 592 A CA 1.211 53.464 52.037 0.360 0.000 0.822 592 A CB -1.951 17.184 19.000 0.225 0.000 1.016 592 A HN 0.715 nan 8.150 nan 0.000 0.429 593 Y N 0.000 120.318 120.300 0.030 0.000 2.660 593 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 593 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 593 Y CB 0.000 38.531 38.460 0.119 0.000 1.050 593 Y HN 0.000 nan 8.280 nan 0.000 0.758