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 1r54_1_A DATA FIRST_RESID 204 DATA SEQUENCE EARRTRKYLE LYIVADHTLF LTRHRNLQHT KQRLLEVANY VDQLLRTLDI DATA SEQUENCE QVALTGLEVW TERDRSRVTQ DANATLWAFL QWRRGLWAQR PHDSAQLLTG DATA SEQUENCE RAFQGATVGL APVEGMcRAE SSGGVSTDHS ELPIGAAATM AHEIGHSLGL DATA SEQUENCE SHDPDGccVE AAAESGGcVM AAATGHPFPR VFSAcSRRQL RAFFRKGGGA DATA SEQUENCE cLSNAP 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 204 E HA 0.000 nan 4.350 nan 0.000 0.291 204 E C 0.000 176.603 176.600 0.006 0.000 1.382 204 E CA 0.000 56.404 56.400 0.006 0.000 0.976 204 E CB 0.000 29.704 29.700 0.006 0.000 0.812 205 A N -0.375 122.449 122.820 0.006 0.000 2.556 205 A HA 0.900 5.219 4.320 -0.002 0.000 0.294 205 A C -0.990 176.597 177.584 0.005 0.000 1.091 205 A CA -0.049 51.991 52.037 0.005 0.000 0.704 205 A CB 1.554 20.557 19.000 0.006 0.000 1.300 205 A HN 0.644 nan 8.150 nan 0.000 0.406 206 R N -0.085 120.417 120.500 0.004 0.000 2.312 206 R HA 0.774 5.113 4.340 -0.002 0.000 0.311 206 R C 0.203 176.503 176.300 0.000 0.000 1.004 206 R CA 0.171 56.272 56.100 0.002 0.000 0.902 206 R CB -0.048 30.254 30.300 0.003 0.000 1.073 206 R HN 2.037 nan 8.270 nan 0.000 0.457 207 R N 1.308 121.806 120.500 -0.003 0.000 2.410 207 R HA 0.543 4.882 4.340 -0.002 0.000 0.288 207 R C 0.714 177.003 176.300 -0.018 0.000 1.051 207 R CA 0.102 56.197 56.100 -0.007 0.000 1.021 207 R CB -0.131 30.166 30.300 -0.004 0.000 1.032 207 R HN 1.213 nan 8.270 nan 0.000 0.481 208 T N 0.394 114.934 114.554 -0.024 0.000 2.817 208 T HA 0.312 4.661 4.350 -0.002 0.000 0.295 208 T C 0.419 175.075 174.700 -0.073 0.000 0.958 208 T CA -0.537 61.544 62.100 -0.032 0.000 1.157 208 T CB 0.519 69.367 68.868 -0.033 0.000 0.898 208 T HN 0.690 nan 8.240 nan 0.000 0.536 209 R N 2.121 122.563 120.500 -0.097 0.000 2.679 209 R HA 0.363 4.702 4.340 -0.002 0.000 0.269 209 R C -0.017 176.082 176.300 -0.335 0.000 1.076 209 R CA -0.084 55.870 56.100 -0.243 0.000 1.160 209 R CB 0.432 30.518 30.300 -0.356 0.000 1.054 209 R HN 0.568 nan 8.270 nan 0.000 0.507 210 K N 2.563 122.708 120.400 -0.425 0.000 2.267 210 K HA 0.329 4.648 4.320 -0.002 0.000 0.246 210 K C -1.267 175.054 176.600 -0.464 0.000 0.954 210 K CA -0.651 55.453 56.287 -0.304 0.000 0.824 210 K CB 1.828 34.223 32.500 -0.175 0.000 1.167 210 K HN 0.489 nan 8.250 nan 0.000 0.431 211 Y N 0.713 121.018 120.300 0.008 0.000 2.391 211 Y HA 0.385 4.934 4.550 -0.002 0.000 0.341 211 Y C -0.357 175.585 175.900 0.069 0.000 0.965 211 Y CA -1.061 57.061 58.100 0.037 0.000 1.067 211 Y CB 1.548 40.024 38.460 0.027 0.000 1.199 211 Y HN 0.311 nan 8.280 nan 0.000 0.450 212 L N 3.880 125.227 121.223 0.208 0.000 2.277 212 L HA 0.465 4.804 4.340 -0.002 0.000 0.284 212 L C -0.425 176.561 176.870 0.193 0.000 1.028 212 L CA -0.433 54.521 54.840 0.189 0.000 0.835 212 L CB 0.690 42.842 42.059 0.155 0.000 1.215 212 L HN 0.590 nan 8.230 nan 0.000 0.425 213 E N 5.081 125.404 120.200 0.205 0.000 2.070 213 E HA 0.215 4.563 4.350 -0.002 0.000 0.282 213 E C -0.978 175.773 176.600 0.252 0.000 1.104 213 E CA -0.272 56.251 56.400 0.205 0.000 0.876 213 E CB 1.007 30.824 29.700 0.196 0.000 1.055 213 E HN 0.424 nan 8.360 nan 0.000 0.401 214 L N 4.499 125.846 121.223 0.208 0.000 2.295 214 L HA 0.352 4.691 4.340 -0.002 0.000 0.285 214 L C -1.503 175.477 176.870 0.184 0.000 1.035 214 L CA -0.690 54.273 54.840 0.205 0.000 0.806 214 L CB 0.698 42.840 42.059 0.139 0.000 1.214 214 L HN 0.415 nan 8.230 nan 0.000 0.426 215 Y N 5.728 126.052 120.300 0.039 0.000 2.328 215 Y HA 0.586 5.135 4.550 -0.002 0.000 0.336 215 Y C -0.810 175.098 175.900 0.013 0.000 0.960 215 Y CA -0.530 57.538 58.100 -0.052 0.000 1.134 215 Y CB 1.372 39.617 38.460 -0.357 0.000 1.166 215 Y HN 0.642 nan 8.280 nan 0.000 0.464 216 I N 6.668 127.109 120.570 -0.216 0.000 2.474 216 I HA 0.647 4.816 4.170 -0.002 0.000 0.294 216 I C -1.532 174.489 176.117 -0.159 0.000 1.005 216 I CA -0.835 60.407 61.300 -0.096 0.000 1.113 216 I CB 1.170 39.112 38.000 -0.098 0.000 1.289 216 I HN 0.402 nan 8.210 nan 0.000 0.436 217 V N 6.694 126.543 119.914 -0.108 0.000 2.604 217 V HA 0.701 4.820 4.120 -0.002 0.000 0.305 217 V C -0.066 175.774 176.094 -0.424 0.000 1.043 217 V CA -0.655 61.481 62.300 -0.275 0.000 0.888 217 V CB 1.547 33.196 31.823 -0.290 0.000 0.995 217 V HN 0.808 nan 8.190 nan 0.000 0.429 218 A N 3.230 125.784 122.820 -0.443 0.000 2.271 218 A HA 0.705 5.024 4.320 -0.002 0.000 0.317 218 A C -0.119 177.201 177.584 -0.440 0.000 1.245 218 A CA -0.621 51.214 52.037 -0.337 0.000 0.857 218 A CB 0.482 19.384 19.000 -0.164 0.000 1.175 218 A HN 0.930 nan 8.150 nan 0.000 0.512 219 D N 1.270 121.465 120.400 -0.342 0.000 2.414 219 D HA -0.015 4.624 4.640 -0.002 0.000 0.251 219 D C 0.867 177.253 176.300 0.142 0.000 1.252 219 D CA -0.045 53.888 54.000 -0.112 0.000 0.999 219 D CB 0.152 40.947 40.800 -0.009 0.000 1.093 219 D HN 0.612 nan 8.370 nan 0.000 0.515 220 H N -0.645 118.559 119.070 0.224 0.000 2.387 220 H HA -0.089 4.466 4.556 -0.002 0.000 0.299 220 H C 1.628 177.067 175.328 0.185 0.000 1.090 220 H CA 2.622 58.804 56.048 0.224 0.000 1.332 220 H CB -0.245 29.634 29.762 0.195 0.000 1.386 220 H HN 0.423 nan 8.280 nan 0.000 0.516 221 T N 0.610 115.207 114.554 0.070 0.000 2.788 221 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 221 T C 2.019 176.666 174.700 -0.087 0.000 1.044 221 T CA 1.206 63.280 62.100 -0.043 0.000 1.139 221 T CB -0.386 68.470 68.868 -0.021 0.000 0.867 221 T HN 0.185 nan 8.240 nan 0.000 0.454 222 L N 0.591 121.782 121.223 -0.052 0.000 2.093 222 L HA 0.087 4.426 4.340 -0.002 0.000 0.208 222 L C 1.985 178.835 176.870 -0.033 0.000 1.085 222 L CA 1.471 56.271 54.840 -0.067 0.000 0.755 222 L CB -0.760 41.256 42.059 -0.071 0.000 0.904 222 L HN 0.222 nan 8.230 nan 0.000 0.435 223 F N -0.287 119.570 119.950 -0.155 0.000 2.134 223 F HA -0.221 4.305 4.527 -0.002 0.000 0.299 223 F C 2.031 177.712 175.800 -0.199 0.000 1.097 223 F CA 1.780 59.694 58.000 -0.144 0.000 1.264 223 F CB -0.401 38.530 39.000 -0.114 0.000 1.001 223 F HN 0.037 nan 8.300 nan 0.000 0.479 224 L N -0.107 120.914 121.223 -0.337 0.000 2.083 224 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 224 L C 2.553 179.187 176.870 -0.394 0.000 1.083 224 L CA 1.771 56.357 54.840 -0.422 0.000 0.752 224 L CB -1.414 40.456 42.059 -0.315 0.000 0.899 224 L HN 0.309 nan 8.230 nan 0.000 0.433 225 T N -2.580 111.790 114.554 -0.306 0.000 2.788 225 T HA -0.176 4.173 4.350 -0.002 0.000 0.268 225 T C 1.662 176.109 174.700 -0.421 0.000 1.044 225 T CA 0.706 62.615 62.100 -0.318 0.000 1.139 225 T CB -0.276 68.469 68.868 -0.204 0.000 0.867 225 T HN 0.206 nan 8.240 nan 0.000 0.454 226 R N 1.122 121.434 120.500 -0.313 0.000 2.788 226 R HA 0.138 4.477 4.340 -0.002 0.000 0.264 226 R C -0.343 175.835 176.300 -0.203 0.000 1.267 226 R CA -0.038 55.950 56.100 -0.188 0.000 1.213 226 R CB -0.918 29.344 30.300 -0.062 0.000 1.256 226 R HN 0.688 nan 8.270 nan 0.000 0.556 227 H N 0.411 119.316 119.070 -0.275 0.000 2.655 227 H HA -0.190 4.365 4.556 -0.002 0.000 0.313 227 H C 0.062 175.138 175.328 -0.420 0.000 1.141 227 H CA 0.851 56.725 56.048 -0.290 0.000 1.138 227 H CB -1.477 28.161 29.762 -0.207 0.000 1.446 227 H HN 0.350 nan 8.280 nan 0.000 0.415 228 R N -1.478 118.576 120.500 -0.743 0.000 3.627 228 R HA -0.222 4.117 4.340 -0.002 0.000 0.281 228 R C -0.303 175.620 176.300 -0.629 0.000 1.140 228 R CA 0.788 56.079 56.100 -1.349 0.000 0.761 228 R CB -1.181 28.747 30.300 -0.619 0.000 1.181 228 R HN 0.512 nan 8.270 nan 0.000 0.472 229 N N 1.227 119.727 118.700 -0.333 0.000 2.462 229 N HA 0.045 4.784 4.740 -0.002 0.000 0.242 229 N C 0.891 176.545 175.510 0.239 0.000 1.010 229 N CA -0.140 52.913 53.050 0.005 0.000 0.939 229 N CB 1.178 39.640 38.487 -0.041 0.000 1.127 229 N HN 0.124 nan 8.380 nan 0.000 0.509 230 L N 4.498 125.955 121.223 0.390 0.000 1.989 230 L HA -0.158 4.181 4.340 -0.002 0.000 0.211 230 L C 2.253 179.253 176.870 0.217 0.000 1.071 230 L CA 2.010 57.066 54.840 0.360 0.000 0.749 230 L CB -0.706 41.496 42.059 0.238 0.000 0.890 230 L HN 0.604 nan 8.230 nan 0.000 0.431 231 Q N -0.839 119.076 119.800 0.191 0.000 2.061 231 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 231 Q C 2.248 178.328 176.000 0.133 0.000 0.984 231 Q CA 2.202 58.094 55.803 0.148 0.000 0.846 231 Q CB -0.454 28.386 28.738 0.170 0.000 0.902 231 Q HN 0.711 nan 8.270 nan 0.000 0.421 232 H N -1.475 117.625 119.070 0.049 0.000 2.495 232 H HA 0.003 4.558 4.556 -0.002 0.000 0.287 232 H C 1.533 176.881 175.328 0.032 0.000 1.033 232 H CA 1.338 57.405 56.048 0.031 0.000 1.307 232 H CB 0.440 30.216 29.762 0.023 0.000 1.401 232 H HN 0.324 nan 8.280 nan 0.000 0.555 233 T N 0.663 115.320 114.554 0.172 0.000 2.812 233 T HA -0.064 4.285 4.350 -0.002 0.000 0.264 233 T C 1.956 176.687 174.700 0.051 0.000 1.042 233 T CA 0.799 62.971 62.100 0.120 0.000 1.140 233 T CB 0.123 69.122 68.868 0.218 0.000 0.870 233 T HN 0.336 nan 8.240 nan 0.000 0.445 234 K N 0.811 121.240 120.400 0.048 0.000 2.097 234 K HA -0.108 4.211 4.320 -0.002 0.000 0.205 234 K C 2.504 179.088 176.600 -0.026 0.000 1.050 234 K CA 1.040 57.326 56.287 -0.002 0.000 0.938 234 K CB -0.133 32.369 32.500 0.004 0.000 0.718 234 K HN 0.138 nan 8.250 nan 0.000 0.442 235 Q N 1.468 121.246 119.800 -0.036 0.000 2.124 235 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 235 Q C 1.966 177.937 176.000 -0.048 0.000 0.977 235 Q CA 1.589 57.351 55.803 -0.069 0.000 0.850 235 Q CB -0.106 28.542 28.738 -0.151 0.000 0.901 235 Q HN 0.053 nan 8.270 nan 0.000 0.429 236 R N -0.257 120.225 120.500 -0.031 0.000 2.081 236 R HA -0.023 4.316 4.340 -0.002 0.000 0.235 236 R C 2.070 178.348 176.300 -0.037 0.000 1.131 236 R CA 1.552 57.635 56.100 -0.028 0.000 0.960 236 R CB -0.676 29.610 30.300 -0.024 0.000 0.856 236 R HN 0.425 nan 8.270 nan 0.000 0.436 237 L N -0.052 121.143 121.223 -0.046 0.000 2.046 237 L HA -0.162 4.176 4.340 -0.002 0.000 0.208 237 L C 2.333 179.175 176.870 -0.046 0.000 1.077 237 L CA 1.224 56.028 54.840 -0.060 0.000 0.747 237 L CB -0.466 41.544 42.059 -0.082 0.000 0.896 237 L HN 0.213 nan 8.230 nan 0.000 0.432 238 L N -0.598 120.599 121.223 -0.043 0.000 2.093 238 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 238 L C 2.559 179.416 176.870 -0.022 0.000 1.085 238 L CA 1.257 56.075 54.840 -0.037 0.000 0.755 238 L CB -0.415 41.619 42.059 -0.042 0.000 0.904 238 L HN 0.267 nan 8.230 nan 0.000 0.435 239 E N -0.562 119.633 120.200 -0.007 0.000 2.106 239 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 239 E C 2.297 178.962 176.600 0.108 0.000 0.984 239 E CA 1.085 57.507 56.400 0.036 0.000 0.806 239 E CB -0.025 29.707 29.700 0.055 0.000 0.750 239 E HN 0.268 nan 8.360 nan 0.000 0.458 240 V N 1.516 121.466 119.914 0.059 0.000 2.358 240 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 240 V C 2.361 178.497 176.094 0.070 0.000 1.047 240 V CA 1.818 64.154 62.300 0.061 0.000 1.035 240 V CB -0.641 31.167 31.823 -0.025 0.000 0.658 240 V HN 0.296 nan 8.190 nan 0.000 0.452 241 A N 0.070 122.905 122.820 0.026 0.000 1.933 241 A HA -0.304 4.015 4.320 -0.002 0.000 0.218 241 A C 2.160 179.758 177.584 0.022 0.000 1.175 241 A CA 2.183 54.234 52.037 0.023 0.000 0.628 241 A CB -0.964 18.035 19.000 -0.001 0.000 0.814 241 A HN 0.695 nan 8.150 nan 0.000 0.444 242 N N -1.875 116.818 118.700 -0.011 0.000 2.069 242 N HA -0.232 4.507 4.740 -0.002 0.000 0.191 242 N C 1.673 177.108 175.510 -0.126 0.000 1.031 242 N CA 1.705 54.700 53.050 -0.093 0.000 0.852 242 N CB -0.257 38.127 38.487 -0.172 0.000 1.018 242 N HN 0.536 nan 8.380 nan 0.000 0.423 243 Y N 0.557 120.850 120.300 -0.012 0.000 2.314 243 Y HA -0.050 4.499 4.550 -0.001 0.000 0.293 243 Y C 2.352 178.260 175.900 0.013 0.000 1.129 243 Y CA 0.540 58.636 58.100 -0.008 0.000 1.201 243 Y CB -0.232 38.207 38.460 -0.036 0.000 0.999 243 Y HN -0.055 nan 8.280 nan 0.000 0.541 244 V N 0.020 120.027 119.914 0.154 0.000 2.343 244 V HA -0.293 3.826 4.120 -0.002 0.000 0.247 244 V C 2.001 178.164 176.094 0.115 0.000 1.051 244 V CA 2.218 64.595 62.300 0.129 0.000 1.036 244 V CB -0.554 31.330 31.823 0.101 0.000 0.654 244 V HN 0.359 nan 8.190 nan 0.000 0.451 245 D N -0.355 120.087 120.400 0.071 0.000 2.097 245 D HA -0.209 4.430 4.640 -0.002 0.000 0.195 245 D C 2.239 178.570 176.300 0.052 0.000 0.989 245 D CA 1.597 55.627 54.000 0.050 0.000 0.827 245 D CB -0.096 40.714 40.800 0.017 0.000 0.966 245 D HN 0.525 nan 8.370 nan 0.000 0.456 246 Q N -0.723 119.097 119.800 0.034 0.000 2.061 246 Q HA -0.160 4.179 4.340 -0.002 0.000 0.204 246 Q C 2.279 178.341 176.000 0.104 0.000 0.984 246 Q CA 1.085 56.913 55.803 0.041 0.000 0.846 246 Q CB -0.146 28.598 28.738 0.011 0.000 0.902 246 Q HN 0.293 nan 8.270 nan 0.000 0.421 247 L N 0.307 121.621 121.223 0.151 0.000 2.017 247 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 247 L C 2.192 179.267 176.870 0.340 0.000 1.073 247 L CA 1.603 56.574 54.840 0.218 0.000 0.745 247 L CB -0.720 41.454 42.059 0.192 0.000 0.894 247 L HN 0.217 nan 8.230 nan 0.000 0.432 248 L N -1.201 120.178 121.223 0.261 0.000 2.191 248 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 248 L C 2.631 179.536 176.870 0.058 0.000 1.103 248 L CA 0.797 55.723 54.840 0.144 0.000 0.769 248 L CB -0.459 41.649 42.059 0.082 0.000 0.908 248 L HN 0.246 nan 8.230 nan 0.000 0.438 249 R N -0.202 120.340 120.500 0.071 0.000 2.152 249 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 249 R C 2.209 178.534 176.300 0.041 0.000 1.117 249 R CA 1.735 57.853 56.100 0.030 0.000 0.981 249 R CB -0.460 29.855 30.300 0.024 0.000 0.870 249 R HN 0.489 nan 8.270 nan 0.000 0.451 250 T N -1.864 112.749 114.554 0.098 0.000 3.163 250 T HA 0.027 4.376 4.350 -0.002 0.000 0.260 250 T C 1.464 176.202 174.700 0.062 0.000 1.156 250 T CA 0.635 62.799 62.100 0.107 0.000 1.072 250 T CB 0.045 69.023 68.868 0.182 0.000 0.937 250 T HN 0.155 nan 8.240 nan 0.000 0.528 251 L N 0.357 121.571 121.223 -0.016 0.000 2.728 251 L HA 0.298 4.637 4.340 -0.002 0.000 0.238 251 L C 0.159 177.003 176.870 -0.044 0.000 1.143 251 L CA -0.053 54.719 54.840 -0.112 0.000 0.937 251 L CB 0.031 41.882 42.059 -0.348 0.000 1.225 251 L HN 0.163 nan 8.230 nan 0.000 0.507 252 D N 0.757 121.141 120.400 -0.026 0.000 3.068 252 D HA -0.158 4.481 4.640 -0.002 0.000 0.218 252 D C 0.009 176.267 176.300 -0.070 0.000 1.145 252 D CA 0.913 54.891 54.000 -0.038 0.000 0.896 252 D CB -0.933 39.857 40.800 -0.016 0.000 1.105 252 D HN 0.276 nan 8.370 nan 0.000 0.423 253 I N 1.023 121.558 120.570 -0.059 0.000 2.378 253 I HA 0.200 4.369 4.170 -0.002 0.000 0.291 253 I C 0.450 176.524 176.117 -0.072 0.000 0.992 253 I CA -0.513 60.748 61.300 -0.066 0.000 1.154 253 I CB 1.995 39.994 38.000 -0.001 0.000 1.315 253 I HN -0.154 nan 8.210 nan 0.000 0.448 254 Q N 5.298 125.018 119.800 -0.134 0.000 2.293 254 Q HA 0.488 4.826 4.340 -0.002 0.000 0.261 254 Q C -1.381 174.645 176.000 0.043 0.000 0.960 254 Q CA -0.704 55.062 55.803 -0.062 0.000 0.882 254 Q CB 2.236 30.898 28.738 -0.125 0.000 1.275 254 Q HN 0.474 nan 8.270 nan 0.000 0.445 255 V N 2.595 122.549 119.914 0.066 0.000 2.530 255 V HA 0.512 4.631 4.120 -0.002 0.000 0.282 255 V C -0.200 175.961 176.094 0.111 0.000 1.048 255 V CA -0.265 62.092 62.300 0.095 0.000 0.997 255 V CB 1.096 32.963 31.823 0.075 0.000 0.987 255 V HN 0.825 nan 8.190 nan 0.000 0.477 256 A N 5.663 128.562 122.820 0.132 0.000 2.323 256 A HA 0.653 4.972 4.320 -0.002 0.000 0.305 256 A C -0.785 176.856 177.584 0.095 0.000 1.275 256 A CA -0.564 51.542 52.037 0.115 0.000 0.804 256 A CB 0.653 19.733 19.000 0.133 0.000 1.152 256 A HN 0.742 nan 8.150 nan 0.000 0.487 257 L N 3.673 124.932 121.223 0.060 0.000 2.433 257 L HA 0.241 4.580 4.340 -0.002 0.000 0.284 257 L C 1.328 178.222 176.870 0.041 0.000 1.120 257 L CA 0.862 55.724 54.840 0.037 0.000 0.879 257 L CB -0.045 42.014 42.059 -0.001 0.000 1.232 257 L HN 0.801 nan 8.230 nan 0.000 0.454 258 T N 2.669 117.274 114.554 0.085 0.000 2.770 258 T HA 0.194 4.543 4.350 -0.002 0.000 0.263 258 T C 0.686 175.445 174.700 0.098 0.000 1.039 258 T CA 0.994 63.171 62.100 0.129 0.000 1.142 258 T CB -0.088 68.930 68.868 0.249 0.000 0.868 258 T HN 0.720 nan 8.240 nan 0.000 0.435 259 G N -0.421 108.354 108.800 -0.041 0.000 2.677 259 G HA2 0.626 4.585 3.960 -0.002 0.000 0.291 259 G HA3 0.626 4.585 3.960 -0.002 0.000 0.291 259 G C -2.133 172.307 174.900 -0.766 0.000 1.435 259 G CA -0.790 44.127 45.100 -0.306 0.000 0.826 259 G HN 0.244 nan 8.290 nan 0.000 0.491 260 L N 0.107 121.013 121.223 -0.529 0.000 2.381 260 L HA 0.769 5.108 4.340 -0.002 0.000 0.268 260 L C -0.500 176.213 176.870 -0.263 0.000 0.997 260 L CA -0.718 53.880 54.840 -0.403 0.000 0.818 260 L CB 2.672 44.617 42.059 -0.189 0.000 1.310 260 L HN 0.673 nan 8.230 nan 0.000 0.416 261 E N 1.762 121.855 120.200 -0.179 0.000 2.335 261 E HA 0.542 4.891 4.350 -0.002 0.000 0.280 261 E C -1.990 174.560 176.600 -0.083 0.000 0.918 261 E CA -0.560 55.850 56.400 0.016 0.000 0.765 261 E CB 2.818 32.702 29.700 0.306 0.000 1.218 261 E HN 0.269 nan 8.360 nan 0.000 0.425 262 V N 3.786 123.684 119.914 -0.026 0.000 2.487 262 V HA 0.315 4.434 4.120 -0.002 0.000 0.298 262 V C -0.707 175.411 176.094 0.040 0.000 1.028 262 V CA -0.769 61.476 62.300 -0.092 0.000 0.860 262 V CB 1.255 33.025 31.823 -0.088 0.000 0.991 262 V HN 0.681 nan 8.190 nan 0.000 0.427 263 W N 4.485 125.720 121.300 -0.108 0.000 1.836 263 W HA 0.260 4.919 4.660 -0.002 0.000 0.449 263 W C 1.701 178.129 176.519 -0.151 0.000 0.787 263 W CA -0.619 56.664 57.345 -0.104 0.000 1.729 263 W CB -0.685 28.736 29.460 -0.066 0.000 1.802 263 W HN 0.874 nan 8.180 nan 0.000 0.257 264 T N -2.160 112.276 114.554 -0.197 0.000 2.833 264 T HA -0.252 4.097 4.350 -0.002 0.000 0.269 264 T C 1.166 175.846 174.700 -0.033 0.000 1.054 264 T CA 1.872 63.593 62.100 -0.632 0.000 1.135 264 T CB 0.172 68.651 68.868 -0.650 0.000 0.869 264 T HN 0.482 nan 8.240 nan 0.000 0.466 265 E N 0.359 120.544 120.200 -0.025 0.000 2.332 265 E HA 0.394 4.743 4.350 -0.002 0.000 0.202 265 E C 1.120 177.497 176.600 -0.371 0.000 0.877 265 E CA -0.056 56.291 56.400 -0.088 0.000 0.979 265 E CB 0.258 29.927 29.700 -0.052 0.000 0.969 265 E HN 0.563 nan 8.360 nan 0.000 0.495 266 R N 1.615 121.939 120.500 -0.292 0.000 2.643 266 R HA 0.232 4.571 4.340 -0.002 0.000 0.269 266 R C -1.690 174.444 176.300 -0.275 0.000 1.037 266 R CA -0.696 55.205 56.100 -0.332 0.000 0.894 266 R CB 0.342 30.494 30.300 -0.247 0.000 1.238 266 R HN 0.005 nan 8.270 nan 0.000 0.459 267 D N 1.662 121.941 120.400 -0.203 0.000 2.424 267 D HA 0.168 4.807 4.640 -0.002 0.000 0.244 267 D C 0.432 176.251 176.300 -0.801 0.000 1.134 267 D CA -0.359 53.477 54.000 -0.272 0.000 0.881 267 D CB 1.306 42.123 40.800 0.028 0.000 1.191 267 D HN 0.420 nan 8.370 nan 0.000 0.445 268 R N 0.493 119.857 120.500 -1.893 0.000 2.240 268 R HA 0.030 4.369 4.340 -0.002 0.000 0.203 268 R C 0.565 176.339 176.300 -0.877 0.000 1.011 268 R CA 0.225 55.464 56.100 -1.435 0.000 1.007 268 R CB -0.313 28.868 30.300 -1.864 0.000 0.911 268 R HN 0.448 nan 8.270 nan 0.000 0.468 269 S N -1.517 113.755 115.700 -0.713 0.000 2.549 269 S HA 0.660 5.129 4.470 -0.002 0.000 0.280 269 S C -0.181 174.429 174.600 0.017 0.000 1.109 269 S CA -0.860 57.261 58.200 -0.131 0.000 0.905 269 S CB 2.118 65.407 63.200 0.147 0.000 1.081 269 S HN 0.244 nan 8.310 nan 0.000 0.477 270 R N 0.881 121.426 120.500 0.074 0.000 2.446 270 R HA 0.554 4.893 4.340 -0.002 0.000 0.314 270 R C -0.263 176.132 176.300 0.158 0.000 1.003 270 R CA -0.124 56.034 56.100 0.097 0.000 1.018 270 R CB -0.980 29.375 30.300 0.090 0.000 0.945 270 R HN 0.866 nan 8.270 nan 0.000 0.419 271 V N 3.982 123.994 119.914 0.163 0.000 2.328 271 V HA 0.567 4.686 4.120 -0.002 0.000 0.278 271 V C 0.670 176.868 176.094 0.174 0.000 1.021 271 V CA 0.098 62.517 62.300 0.199 0.000 0.838 271 V CB 1.165 33.108 31.823 0.200 0.000 0.999 271 V HN 1.117 nan 8.190 nan 0.000 0.447 272 T N 1.066 115.746 114.554 0.211 0.000 2.773 272 T HA 0.352 4.701 4.350 -0.002 0.000 0.278 272 T C 0.879 175.739 174.700 0.267 0.000 1.011 272 T CA -0.254 61.955 62.100 0.182 0.000 1.014 272 T CB 1.716 70.667 68.868 0.139 0.000 1.293 272 T HN 0.556 nan 8.240 nan 0.000 0.554 273 Q N -0.150 119.773 119.800 0.205 0.000 2.364 273 Q HA -0.037 4.302 4.340 -0.002 0.000 0.207 273 Q C 0.182 176.366 176.000 0.307 0.000 0.970 273 Q CA 0.875 56.828 55.803 0.251 0.000 0.888 273 Q CB -0.224 28.598 28.738 0.140 0.000 0.951 273 Q HN 0.619 nan 8.270 nan 0.000 0.469 274 D N 0.468 120.985 120.400 0.196 0.000 2.393 274 D HA 0.223 4.862 4.640 -0.002 0.000 0.232 274 D C 0.517 176.775 176.300 -0.070 0.000 1.192 274 D CA 0.243 54.290 54.000 0.079 0.000 0.882 274 D CB 1.243 42.085 40.800 0.070 0.000 1.038 274 D HN 0.265 nan 8.370 nan 0.000 0.499 275 A N 4.571 127.167 122.820 -0.374 0.000 1.908 275 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 275 A C 1.995 179.330 177.584 -0.416 0.000 1.181 275 A CA 1.689 53.126 52.037 -1.001 0.000 0.627 275 A CB -0.440 17.912 19.000 -1.080 0.000 0.818 275 A HN 0.622 nan 8.150 nan 0.000 0.445 276 N N -0.114 118.491 118.700 -0.158 0.000 2.142 276 N HA -0.039 4.700 4.740 -0.002 0.000 0.186 276 N C 1.734 177.346 175.510 0.170 0.000 1.023 276 N CA 1.829 54.905 53.050 0.043 0.000 0.852 276 N CB -0.353 38.196 38.487 0.103 0.000 0.998 276 N HN 0.357 nan 8.380 nan 0.000 0.424 277 A N -0.707 122.181 122.820 0.113 0.000 1.902 277 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 277 A C 2.286 179.973 177.584 0.172 0.000 1.181 277 A CA 2.040 54.173 52.037 0.161 0.000 0.623 277 A CB -1.227 17.842 19.000 0.114 0.000 0.818 277 A HN 0.402 nan 8.150 nan 0.000 0.443 278 T N 0.208 114.825 114.554 0.105 0.000 2.720 278 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 278 T C 1.845 176.631 174.700 0.143 0.000 1.037 278 T CA 1.566 63.750 62.100 0.140 0.000 1.144 278 T CB -0.414 68.545 68.868 0.153 0.000 0.864 278 T HN 0.358 nan 8.240 nan 0.000 0.444 279 L N -0.141 121.097 121.223 0.025 0.000 1.989 279 L HA -0.027 4.311 4.340 -0.002 0.000 0.211 279 L C 2.017 178.853 176.870 -0.057 0.000 1.071 279 L CA 1.766 56.570 54.840 -0.059 0.000 0.749 279 L CB -0.847 41.056 42.059 -0.260 0.000 0.890 279 L HN 0.371 nan 8.230 nan 0.000 0.431 280 W N -0.590 120.792 121.300 0.137 0.000 2.425 280 W HA 0.021 4.680 4.660 -0.002 0.000 0.277 280 W C 2.507 179.122 176.519 0.161 0.000 1.231 280 W CA 1.186 58.609 57.345 0.131 0.000 1.248 280 W CB -0.590 28.916 29.460 0.076 0.000 1.117 280 W HN 0.296 nan 8.180 nan 0.000 0.568 281 A N -0.305 122.721 122.820 0.343 0.000 1.930 281 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 281 A C 1.755 179.551 177.584 0.352 0.000 1.175 281 A CA 1.323 53.538 52.037 0.297 0.000 0.627 281 A CB -1.137 18.010 19.000 0.246 0.000 0.815 281 A HN 0.332 nan 8.150 nan 0.000 0.443 282 F N 0.588 120.671 119.950 0.223 0.000 2.186 282 F HA -0.057 4.469 4.527 -0.001 0.000 0.299 282 F C 1.794 177.800 175.800 0.343 0.000 1.090 282 F CA 1.371 59.553 58.000 0.303 0.000 1.307 282 F CB -0.257 38.871 39.000 0.213 0.000 1.019 282 F HN 0.123 nan 8.300 nan 0.000 0.489 283 L N 0.339 121.640 121.223 0.130 0.000 2.141 283 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 283 L C 2.627 179.525 176.870 0.047 0.000 1.094 283 L CA 1.602 56.434 54.840 -0.013 0.000 0.763 283 L CB -0.877 41.138 42.059 -0.072 0.000 0.908 283 L HN 0.348 nan 8.230 nan 0.000 0.437 284 Q N -0.898 118.997 119.800 0.157 0.000 2.172 284 Q HA -0.242 4.097 4.340 -0.002 0.000 0.200 284 Q C 2.102 178.168 176.000 0.111 0.000 0.964 284 Q CA 1.360 57.246 55.803 0.139 0.000 0.855 284 Q CB -0.636 28.207 28.738 0.174 0.000 0.918 284 Q HN 0.554 nan 8.270 nan 0.000 0.444 285 W N 2.237 123.516 121.300 -0.036 0.000 2.418 285 W HA -0.007 4.652 4.660 -0.002 0.000 0.292 285 W C 2.357 178.814 176.519 -0.104 0.000 1.213 285 W CA 1.374 58.690 57.345 -0.048 0.000 1.283 285 W CB 0.043 29.506 29.460 0.004 0.000 1.119 285 W HN 0.055 nan 8.180 nan 0.000 0.542 286 R N 0.795 121.163 120.500 -0.221 0.000 2.127 286 R HA -0.206 4.133 4.340 -0.002 0.000 0.238 286 R C 2.211 178.357 176.300 -0.258 0.000 1.134 286 R CA 1.847 57.719 56.100 -0.380 0.000 0.975 286 R CB -0.364 29.784 30.300 -0.254 0.000 0.865 286 R HN 0.208 nan 8.270 nan 0.000 0.447 287 R N -0.619 119.778 120.500 -0.172 0.000 2.080 287 R HA -0.116 4.223 4.340 -0.002 0.000 0.236 287 R C 2.433 178.680 176.300 -0.088 0.000 1.137 287 R CA 1.583 57.627 56.100 -0.094 0.000 0.943 287 R CB -0.686 29.573 30.300 -0.068 0.000 0.846 287 R HN 0.403 nan 8.270 nan 0.000 0.431 288 G N 1.314 109.986 108.800 -0.214 0.000 2.418 288 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.217 288 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.217 288 G C 1.372 176.104 174.900 -0.280 0.000 1.158 288 G CA 0.561 45.528 45.100 -0.222 0.000 0.771 288 G HN 0.202 nan 8.290 nan 0.000 0.545 289 L N -0.597 120.316 121.223 -0.517 0.000 2.017 289 L HA 0.020 4.359 4.340 -0.002 0.000 0.208 289 L C 2.455 179.194 176.870 -0.218 0.000 1.073 289 L CA 1.880 56.414 54.840 -0.510 0.000 0.745 289 L CB -0.647 40.869 42.059 -0.904 0.000 0.894 289 L HN 0.403 nan 8.230 nan 0.000 0.432 290 W N 0.437 121.601 121.300 -0.227 0.000 2.325 290 W HA -0.285 4.374 4.660 -0.002 0.000 0.299 290 W C 2.363 178.790 176.519 -0.154 0.000 1.215 290 W CA 2.684 59.931 57.345 -0.164 0.000 1.244 290 W CB -0.406 28.904 29.460 -0.251 0.000 1.140 290 W HN 0.319 nan 8.180 nan 0.000 0.523 291 A N -0.501 122.308 122.820 -0.018 0.000 1.933 291 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 291 A C 1.957 179.396 177.584 -0.241 0.000 1.175 291 A CA 1.806 53.767 52.037 -0.127 0.000 0.628 291 A CB -0.629 18.367 19.000 -0.008 0.000 0.814 291 A HN 0.414 nan 8.150 nan 0.000 0.444 292 Q N -0.796 118.885 119.800 -0.200 0.000 2.204 292 Q HA 0.059 4.398 4.340 -0.002 0.000 0.198 292 Q C 0.163 176.050 176.000 -0.188 0.000 0.946 292 Q CA 0.721 56.424 55.803 -0.168 0.000 0.859 292 Q CB 0.226 28.892 28.738 -0.119 0.000 0.946 292 Q HN 0.664 nan 8.270 nan 0.000 0.474 293 R N 0.886 121.249 120.500 -0.229 0.000 2.629 293 R HA 0.373 4.712 4.340 -0.002 0.000 0.275 293 R C -2.655 173.524 176.300 -0.201 0.000 1.719 293 R CA -1.731 54.267 56.100 -0.170 0.000 1.472 293 R CB 1.212 31.460 30.300 -0.086 0.000 1.237 293 R HN -0.049 nan 8.270 nan 0.000 0.589 294 P HA -0.106 nan 4.420 nan 0.000 0.265 294 P C -0.702 176.524 177.300 -0.124 0.000 1.187 294 P CA 0.750 63.413 63.100 -0.729 0.000 0.766 294 P CB 0.489 31.786 31.700 -0.672 0.000 0.820 295 H N -0.083 119.018 119.070 0.052 0.000 2.967 295 H HA 0.284 4.839 4.556 -0.002 0.000 0.318 295 H C -0.636 174.906 175.328 0.356 0.000 1.375 295 H CA -0.646 55.534 56.048 0.220 0.000 1.132 295 H CB 0.462 30.370 29.762 0.244 0.000 1.848 295 H HN 0.165 nan 8.280 nan 0.000 0.524 296 D N 0.361 120.956 120.400 0.325 0.000 2.201 296 D HA 0.020 4.659 4.640 -0.002 0.000 0.209 296 D C 0.322 176.782 176.300 0.267 0.000 0.961 296 D CA 1.145 55.288 54.000 0.239 0.000 0.861 296 D CB 0.565 41.496 40.800 0.218 0.000 0.997 296 D HN 0.330 nan 8.370 nan 0.000 0.486 297 S N -0.795 115.152 115.700 0.413 0.000 2.548 297 S HA 0.652 5.121 4.470 -0.002 0.000 0.276 297 S C -1.563 173.312 174.600 0.459 0.000 1.129 297 S CA -0.675 57.753 58.200 0.380 0.000 0.931 297 S CB 1.615 64.962 63.200 0.244 0.000 1.068 297 S HN 0.116 nan 8.310 nan 0.000 0.480 298 A N 4.010 127.084 122.820 0.423 0.000 2.318 298 A HA 0.806 5.125 4.320 -0.002 0.000 0.324 298 A C -0.875 176.998 177.584 0.482 0.000 1.170 298 A CA -0.599 51.670 52.037 0.388 0.000 0.810 298 A CB 1.062 20.257 19.000 0.326 0.000 1.198 298 A HN 0.699 nan 8.150 nan 0.000 0.484 299 Q N 1.362 121.378 119.800 0.360 0.000 2.321 299 Q HA 0.404 4.743 4.340 -0.002 0.000 0.270 299 Q C -1.540 174.407 176.000 -0.088 0.000 1.032 299 Q CA -0.673 55.221 55.803 0.151 0.000 0.784 299 Q CB 2.255 31.046 28.738 0.088 0.000 1.264 299 Q HN 0.669 nan 8.270 nan 0.000 0.448 300 L N 3.540 124.474 121.223 -0.482 0.000 2.289 300 L HA 0.451 4.790 4.340 -0.002 0.000 0.285 300 L C -1.267 175.388 176.870 -0.359 0.000 1.049 300 L CA -0.576 53.841 54.840 -0.705 0.000 0.804 300 L CB 0.904 42.188 42.059 -1.292 0.000 1.195 300 L HN 0.526 nan 8.230 nan 0.000 0.428 301 L N 4.946 125.988 121.223 -0.302 0.000 2.298 301 L HA 0.586 4.925 4.340 -0.002 0.000 0.284 301 L C -0.253 176.493 176.870 -0.206 0.000 1.013 301 L CA 0.286 55.008 54.840 -0.197 0.000 0.824 301 L CB 1.524 43.485 42.059 -0.163 0.000 1.221 301 L HN 0.750 nan 8.230 nan 0.000 0.418 302 T N 2.265 116.719 114.554 -0.167 0.000 2.888 302 T HA 0.561 4.910 4.350 -0.002 0.000 0.284 302 T C 0.977 175.574 174.700 -0.171 0.000 1.017 302 T CA 0.013 62.014 62.100 -0.166 0.000 1.022 302 T CB 1.486 70.255 68.868 -0.166 0.000 1.013 302 T HN 0.728 nan 8.240 nan 0.000 0.465 303 G N 2.749 111.462 108.800 -0.144 0.000 2.880 303 G HA2 0.139 4.098 3.960 -0.002 0.000 0.209 303 G HA3 0.139 4.098 3.960 -0.002 0.000 0.209 303 G C 0.686 175.488 174.900 -0.163 0.000 1.157 303 G CA -0.104 44.912 45.100 -0.140 0.000 0.779 303 G HN 0.590 nan 8.290 nan 0.000 0.539 304 R N -0.137 120.236 120.500 -0.211 0.000 2.528 304 R HA 0.612 4.951 4.340 -0.002 0.000 0.271 304 R C -0.312 175.740 176.300 -0.414 0.000 1.056 304 R CA -0.274 55.674 56.100 -0.252 0.000 1.117 304 R CB 1.197 31.366 30.300 -0.219 0.000 1.085 304 R HN 0.133 nan 8.270 nan 0.000 0.530 305 A N 1.850 124.476 122.820 -0.324 0.000 2.325 305 A HA 0.612 4.931 4.320 -0.002 0.000 0.333 305 A C -1.002 176.398 177.584 -0.307 0.000 1.155 305 A CA -0.550 51.298 52.037 -0.314 0.000 0.814 305 A CB 0.551 19.476 19.000 -0.125 0.000 1.206 305 A HN 0.465 nan 8.150 nan 0.000 0.482 306 F N 0.323 120.280 119.950 0.012 0.000 2.397 306 F HA 0.422 4.947 4.527 -0.003 0.000 0.331 306 F C 0.912 176.721 175.800 0.014 0.000 1.090 306 F CA -0.381 57.629 58.000 0.016 0.000 1.065 306 F CB 1.363 40.374 39.000 0.018 0.000 1.184 306 F HN 0.682 nan 8.300 nan 0.000 0.499 307 Q N 0.773 120.720 119.800 0.244 0.000 2.332 307 Q HA 0.431 4.770 4.340 -0.002 0.000 0.263 307 Q C 0.730 176.797 176.000 0.111 0.000 0.979 307 Q CA 0.784 56.666 55.803 0.132 0.000 0.885 307 Q CB 0.702 29.502 28.738 0.104 0.000 1.218 307 Q HN 1.002 nan 8.270 nan 0.000 0.405 308 G N 2.549 111.394 108.800 0.075 0.000 2.134 308 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.209 308 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.209 308 G C 0.563 175.495 174.900 0.054 0.000 0.993 308 G CA 0.126 45.259 45.100 0.056 0.000 0.669 308 G HN 1.721 nan 8.290 nan 0.000 0.519 309 A N -2.396 120.460 122.820 0.060 0.000 3.153 309 A HA -0.157 4.162 4.320 -0.002 0.000 0.265 309 A C 1.112 178.729 177.584 0.055 0.000 1.212 309 A CA 2.436 54.498 52.037 0.043 0.000 1.018 309 A CB -2.330 16.681 19.000 0.019 0.000 1.130 309 A HN 1.925 nan 8.150 nan 0.000 0.873 310 T N -0.285 114.329 114.554 0.100 0.000 2.870 310 T HA 0.347 4.696 4.350 -0.002 0.000 0.300 310 T C 1.173 175.990 174.700 0.195 0.000 0.989 310 T CA 0.702 62.870 62.100 0.114 0.000 1.139 310 T CB 1.657 70.572 68.868 0.080 0.000 0.920 310 T HN 1.057 nan 8.240 nan 0.000 0.537 311 V N 2.518 122.506 119.914 0.124 0.000 3.379 311 V HA 0.524 4.643 4.120 -0.002 0.000 0.249 311 V C 0.782 177.000 176.094 0.206 0.000 1.184 311 V CA 1.212 63.587 62.300 0.124 0.000 1.106 311 V CB 0.170 31.948 31.823 -0.075 0.000 0.826 311 V HN 0.970 nan 8.190 nan 0.000 0.465 312 G N -0.097 108.797 108.800 0.156 0.000 2.698 312 G HA2 0.606 4.565 3.960 -0.002 0.000 0.293 312 G HA3 0.606 4.565 3.960 -0.002 0.000 0.293 312 G C -2.390 172.564 174.900 0.091 0.000 1.437 312 G CA -0.367 44.823 45.100 0.150 0.000 0.852 312 G HN 0.239 nan 8.290 nan 0.000 0.499 313 L N 0.062 121.317 121.223 0.053 0.000 2.545 313 L HA 0.898 5.237 4.340 -0.002 0.000 0.258 313 L C -0.703 176.166 176.870 -0.002 0.000 0.942 313 L CA -0.071 54.775 54.840 0.009 0.000 0.855 313 L CB 1.982 43.984 42.059 -0.094 0.000 1.374 313 L HN 1.677 nan 8.230 nan 0.000 0.411 314 A N 3.682 126.505 122.820 0.005 0.000 2.604 314 A HA 0.899 5.218 4.320 -0.002 0.000 0.295 314 A C -3.043 174.523 177.584 -0.030 0.000 1.067 314 A CA -1.152 50.872 52.037 -0.022 0.000 0.683 314 A CB 1.464 20.496 19.000 0.054 0.000 1.281 314 A HN 0.441 nan 8.150 nan 0.000 0.407 315 P HA 0.351 nan 4.420 nan 0.000 0.276 315 P C -0.407 176.916 177.300 0.038 0.000 1.235 315 P CA -0.163 62.955 63.100 0.029 0.000 0.772 315 P CB 0.868 32.583 31.700 0.025 0.000 0.871 316 V N 4.322 124.256 119.914 0.032 0.000 2.585 316 V HA -0.033 4.086 4.120 -0.002 0.000 0.296 316 V C 1.237 177.351 176.094 0.033 0.000 1.035 316 V CA 0.443 62.749 62.300 0.009 0.000 1.084 316 V CB -0.543 31.264 31.823 -0.027 0.000 0.953 316 V HN 0.769 nan 8.190 nan 0.000 0.483 317 E N 2.512 122.710 120.200 -0.003 0.000 2.971 317 E HA -0.226 4.123 4.350 -0.002 0.000 0.278 317 E C 1.422 178.100 176.600 0.131 0.000 1.009 317 E CA 0.597 57.027 56.400 0.050 0.000 0.862 317 E CB -1.066 28.710 29.700 0.128 0.000 1.436 317 E HN 1.042 nan 8.360 nan 0.000 0.434 318 G N 0.167 109.021 108.800 0.089 0.000 3.141 318 G HA2 0.099 4.058 3.960 -0.002 0.000 0.218 318 G HA3 0.099 4.058 3.960 -0.002 0.000 0.218 318 G C 0.457 175.413 174.900 0.092 0.000 1.170 318 G CA -0.105 45.051 45.100 0.093 0.000 0.769 318 G HN 0.098 nan 8.290 nan 0.000 0.546 319 M N 0.628 120.303 119.600 0.126 0.000 2.284 319 M HA 0.226 4.705 4.480 -0.002 0.000 0.351 319 M C 1.068 177.449 176.300 0.134 0.000 1.443 319 M CA 0.022 55.407 55.300 0.142 0.000 1.031 319 M CB -0.634 32.081 32.600 0.192 0.000 1.893 319 M HN 0.272 nan 8.290 nan 0.000 0.456 320 c N 1.519 120.168 118.600 0.081 0.000 5.538 320 c HA -0.191 4.378 4.570 -0.002 0.000 0.254 320 c C 0.621 174.673 174.090 -0.064 0.000 1.712 320 c CA 0.492 56.836 56.329 0.025 0.000 1.530 320 c CB -2.411 40.139 42.510 0.066 0.000 2.410 320 c HN 0.893 nan 8.230 nan 0.000 0.564 321 R N 0.730 121.207 120.500 -0.039 0.000 2.438 321 R HA 0.460 4.799 4.340 -0.002 0.000 0.287 321 R C 1.374 177.577 176.300 -0.163 0.000 1.077 321 R CA 0.436 56.491 56.100 -0.075 0.000 1.034 321 R CB 0.433 30.731 30.300 -0.003 0.000 0.993 321 R HN 0.520 nan 8.270 nan 0.000 0.459 322 A N 3.309 125.982 122.820 -0.245 0.000 1.978 322 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 322 A C 1.717 179.188 177.584 -0.189 0.000 1.170 322 A CA 1.693 53.520 52.037 -0.351 0.000 0.636 322 A CB -0.229 18.555 19.000 -0.359 0.000 0.810 322 A HN 0.851 nan 8.150 nan 0.000 0.448 323 E N -0.226 119.934 120.200 -0.066 0.000 2.447 323 E HA -0.009 4.340 4.350 -0.002 0.000 0.195 323 E C 0.860 177.529 176.600 0.115 0.000 1.028 323 E CA 1.170 57.602 56.400 0.052 0.000 0.876 323 E CB -0.318 29.451 29.700 0.116 0.000 0.885 323 E HN 0.622 nan 8.360 nan 0.000 0.500 324 S N -0.623 115.100 115.700 0.037 0.000 3.101 324 S HA 0.173 4.642 4.470 -0.002 0.000 0.252 324 S C 0.212 174.787 174.600 -0.042 0.000 0.920 324 S CA -0.463 57.720 58.200 -0.029 0.000 1.158 324 S CB 0.100 63.358 63.200 0.098 0.000 1.125 324 S HN 0.025 nan 8.310 nan 0.000 0.608 325 S N 1.461 117.149 115.700 -0.020 0.000 3.869 325 S HA 0.686 5.155 4.470 -0.002 0.000 0.241 325 S C 0.332 174.989 174.600 0.095 0.000 1.363 325 S CA 0.261 58.480 58.200 0.031 0.000 0.894 325 S CB -0.554 62.656 63.200 0.017 0.000 1.519 325 S HN 0.944 nan 8.310 nan 0.000 0.470 326 G N 0.811 109.664 108.800 0.089 0.000 2.488 326 G HA2 0.670 4.629 3.960 -0.002 0.000 0.301 326 G HA3 0.670 4.629 3.960 -0.002 0.000 0.301 326 G C -0.617 174.364 174.900 0.135 0.000 1.339 326 G CA -0.095 45.123 45.100 0.195 0.000 0.803 326 G HN 0.817 nan 8.290 nan 0.000 0.482 327 G N -2.200 106.712 108.800 0.187 0.000 2.623 327 G HA2 0.708 4.667 3.960 -0.002 0.000 0.290 327 G HA3 0.708 4.667 3.960 -0.002 0.000 0.290 327 G C -1.936 172.955 174.900 -0.015 0.000 1.437 327 G CA 0.089 45.230 45.100 0.068 0.000 0.798 327 G HN 1.670 nan 8.290 nan 0.000 0.488 328 V N -0.214 119.677 119.914 -0.038 0.000 2.709 328 V HA 0.871 4.990 4.120 -0.002 0.000 0.308 328 V C -0.687 175.446 176.094 0.066 0.000 1.062 328 V CA -0.376 61.886 62.300 -0.062 0.000 0.901 328 V CB 2.006 33.807 31.823 -0.037 0.000 1.003 328 V HN 1.030 nan 8.190 nan 0.000 0.425 329 S N 3.137 118.874 115.700 0.063 0.000 2.541 329 S HA 0.644 5.113 4.470 -0.002 0.000 0.280 329 S C -0.464 174.177 174.600 0.068 0.000 1.112 329 S CA -0.520 57.747 58.200 0.111 0.000 0.925 329 S CB 2.059 65.292 63.200 0.055 0.000 1.067 329 S HN 1.074 nan 8.310 nan 0.000 0.479 330 T N -0.828 113.783 114.554 0.094 0.000 2.882 330 T HA 0.403 4.752 4.350 -0.002 0.000 0.287 330 T C -0.477 174.207 174.700 -0.027 0.000 0.992 330 T CA -0.680 61.397 62.100 -0.038 0.000 1.076 330 T CB 0.929 69.740 68.868 -0.094 0.000 0.961 330 T HN 0.402 nan 8.240 nan 0.000 0.490 331 D N 1.252 121.578 120.400 -0.123 0.000 2.551 331 D HA 0.092 4.731 4.640 -0.002 0.000 0.223 331 D C 1.214 177.394 176.300 -0.198 0.000 1.144 331 D CA -0.464 53.411 54.000 -0.209 0.000 1.025 331 D CB -0.289 40.407 40.800 -0.174 0.000 1.085 331 D HN 0.871 nan 8.370 nan 0.000 0.506 332 H N -0.222 118.785 119.070 -0.106 0.000 2.529 332 H HA 0.166 4.722 4.556 -0.001 0.000 0.277 332 H C 0.538 175.836 175.328 -0.051 0.000 0.999 332 H CA -0.105 55.900 56.048 -0.072 0.000 1.256 332 H CB 0.181 29.921 29.762 -0.037 0.000 1.402 332 H HN 0.090 nan 8.280 nan 0.000 0.566 333 S N -0.369 115.138 115.700 -0.321 0.000 2.568 333 S HA 0.162 4.631 4.470 -0.002 0.000 0.302 333 S C 0.856 175.365 174.600 -0.151 0.000 1.082 333 S CA -0.825 57.298 58.200 -0.127 0.000 1.009 333 S CB 1.408 64.516 63.200 -0.153 0.000 1.069 333 S HN 0.306 nan 8.310 nan 0.000 0.500 334 E N 1.854 122.011 120.200 -0.071 0.000 2.150 334 E HA 0.015 4.364 4.350 -0.002 0.000 0.193 334 E C 0.213 176.756 176.600 -0.095 0.000 0.985 334 E CA 0.705 57.063 56.400 -0.070 0.000 0.814 334 E CB -0.256 29.420 29.700 -0.039 0.000 0.752 334 E HN 0.573 nan 8.360 nan 0.000 0.466 335 L N 1.982 123.138 121.223 -0.111 0.000 2.331 335 L HA 0.092 4.431 4.340 -0.002 0.000 0.278 335 L C -1.435 175.258 176.870 -0.295 0.000 1.106 335 L CA -1.528 53.219 54.840 -0.156 0.000 0.824 335 L CB 0.404 42.407 42.059 -0.094 0.000 1.142 335 L HN -0.177 nan 8.230 nan 0.000 0.443 336 P HA -0.159 nan 4.420 nan 0.000 0.218 336 P C 1.653 178.670 177.300 -0.472 0.000 1.149 336 P CA 1.066 64.004 63.100 -0.270 0.000 0.817 336 P CB 0.287 31.952 31.700 -0.059 0.000 0.785 337 I N -0.858 119.226 120.570 -0.811 0.000 2.567 337 I HA -0.144 4.025 4.170 -0.002 0.000 0.257 337 I C 1.929 177.582 176.117 -0.773 0.000 1.184 337 I CA 1.245 62.015 61.300 -0.882 0.000 1.451 337 I CB -0.544 36.882 38.000 -0.958 0.000 1.089 337 I HN -0.055 nan 8.210 nan 0.000 0.441 338 G N 0.350 108.521 108.800 -1.049 0.000 2.433 338 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.216 338 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.216 338 G C 1.729 176.130 174.900 -0.830 0.000 1.186 338 G CA 0.715 44.866 45.100 -1.582 0.000 0.779 338 G HN 0.531 nan 8.290 nan 0.000 0.543 339 A N 1.013 123.411 122.820 -0.704 0.000 1.930 339 A HA 0.308 4.627 4.320 -0.002 0.000 0.217 339 A C 2.796 180.272 177.584 -0.180 0.000 1.175 339 A CA 2.181 53.983 52.037 -0.391 0.000 0.627 339 A CB -0.725 18.078 19.000 -0.328 0.000 0.815 339 A HN 0.797 nan 8.150 nan 0.000 0.443 340 A N -0.024 122.680 122.820 -0.194 0.000 1.902 340 A HA 0.151 4.469 4.320 -0.002 0.000 0.217 340 A C 2.500 180.070 177.584 -0.023 0.000 1.181 340 A CA 2.062 54.064 52.037 -0.058 0.000 0.623 340 A CB -1.008 18.000 19.000 0.013 0.000 0.818 340 A HN 1.050 nan 8.150 nan 0.000 0.443 341 A N -1.075 121.692 122.820 -0.089 0.000 1.933 341 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 341 A C 2.303 179.916 177.584 0.048 0.000 1.175 341 A CA 2.315 54.342 52.037 -0.017 0.000 0.628 341 A CB -1.221 17.784 19.000 0.008 0.000 0.814 341 A HN 0.431 nan 8.150 nan 0.000 0.444 342 T N -0.518 114.073 114.554 0.062 0.000 2.737 342 T HA -0.142 4.207 4.350 -0.002 0.000 0.265 342 T C 1.957 176.739 174.700 0.136 0.000 1.038 342 T CA 1.636 63.801 62.100 0.108 0.000 1.144 342 T CB -0.256 68.712 68.868 0.166 0.000 0.866 342 T HN 0.498 nan 8.240 nan 0.000 0.434 343 M N 0.806 120.463 119.600 0.096 0.000 2.117 343 M HA -0.046 4.433 4.480 -0.002 0.000 0.262 343 M C 2.427 178.812 176.300 0.142 0.000 1.065 343 M CA 1.592 56.953 55.300 0.103 0.000 1.114 343 M CB -0.241 32.395 32.600 0.061 0.000 1.361 343 M HN 0.301 nan 8.290 nan 0.000 0.408 344 A N -1.149 121.762 122.820 0.150 0.000 1.930 344 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 344 A C 1.770 179.513 177.584 0.265 0.000 1.175 344 A CA 2.052 54.223 52.037 0.223 0.000 0.627 344 A CB -1.140 17.990 19.000 0.216 0.000 0.815 344 A HN 0.761 nan 8.150 nan 0.000 0.443 345 H N -0.315 118.801 119.070 0.077 0.000 2.353 345 H HA -0.092 4.463 4.556 -0.001 0.000 0.300 345 H C 1.882 177.233 175.328 0.038 0.000 1.090 345 H CA 1.870 57.931 56.048 0.022 0.000 1.327 345 H CB 0.138 29.897 29.762 -0.006 0.000 1.383 345 H HN 0.353 nan 8.280 nan 0.000 0.508 346 E N 0.341 120.696 120.200 0.258 0.000 2.152 346 E HA -0.098 4.251 4.350 -0.002 0.000 0.192 346 E C 2.461 179.143 176.600 0.136 0.000 0.983 346 E CA 0.761 57.306 56.400 0.241 0.000 0.818 346 E CB -0.075 29.756 29.700 0.218 0.000 0.758 346 E HN 0.627 nan 8.360 nan 0.000 0.467 347 I N 0.642 121.280 120.570 0.115 0.000 2.394 347 I HA -0.152 4.017 4.170 -0.002 0.000 0.251 347 I C 2.332 178.448 176.117 -0.003 0.000 1.136 347 I CA 1.047 62.393 61.300 0.076 0.000 1.425 347 I CB -0.373 37.687 38.000 0.100 0.000 1.079 347 I HN 0.102 nan 8.210 nan 0.000 0.425 348 G N -0.017 108.774 108.800 -0.014 0.000 2.421 348 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.216 348 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.216 348 G C 1.519 176.291 174.900 -0.212 0.000 1.171 348 G CA 0.587 45.608 45.100 -0.131 0.000 0.775 348 G HN 0.340 nan 8.290 nan 0.000 0.543 349 H N 0.288 119.284 119.070 -0.123 0.000 2.387 349 H HA -0.022 4.533 4.556 -0.002 0.000 0.299 349 H C 2.868 178.109 175.328 -0.146 0.000 1.090 349 H CA 1.306 57.275 56.048 -0.132 0.000 1.332 349 H CB -0.392 29.331 29.762 -0.064 0.000 1.386 349 H HN 0.383 nan 8.280 nan 0.000 0.516 350 S N 0.184 115.893 115.700 0.015 0.000 2.399 350 S HA -0.050 4.419 4.470 -0.002 0.000 0.231 350 S C 1.816 176.316 174.600 -0.167 0.000 1.022 350 S CA 0.464 58.650 58.200 -0.023 0.000 0.983 350 S CB -0.178 63.037 63.200 0.026 0.000 0.803 350 S HN 0.287 nan 8.310 nan 0.000 0.480 351 L N 0.927 121.957 121.223 -0.322 0.000 2.653 351 L HA 0.299 4.638 4.340 -0.002 0.000 0.232 351 L C 1.500 177.610 176.870 -1.267 0.000 1.169 351 L CA 0.310 54.697 54.840 -0.756 0.000 0.951 351 L CB -0.345 41.395 42.059 -0.531 0.000 1.181 351 L HN 0.493 nan 8.230 nan 0.000 0.460 352 G N 0.430 108.795 108.800 -0.725 0.000 2.153 352 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.252 352 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.252 352 G C 0.209 174.914 174.900 -0.325 0.000 0.994 352 G CA -0.113 44.677 45.100 -0.517 0.000 0.698 352 G HN 0.276 nan 8.290 nan 0.000 0.521 353 L N 1.443 122.491 121.223 -0.291 0.000 2.349 353 L HA 0.546 4.885 4.340 -0.002 0.000 0.275 353 L C 1.277 178.085 176.870 -0.102 0.000 1.115 353 L CA -0.026 54.697 54.840 -0.195 0.000 0.820 353 L CB 1.292 43.225 42.059 -0.209 0.000 1.135 353 L HN 0.414 nan 8.230 nan 0.000 0.445 354 S N 0.977 116.649 115.700 -0.047 0.000 2.730 354 S HA 0.362 4.831 4.470 -0.002 0.000 0.284 354 S C -0.099 174.545 174.600 0.073 0.000 1.153 354 S CA -0.807 57.398 58.200 0.008 0.000 0.995 354 S CB 0.733 63.938 63.200 0.008 0.000 1.058 354 S HN 0.565 nan 8.310 nan 0.000 0.552 355 H N 0.201 119.303 119.070 0.054 0.000 2.690 355 H HA 0.152 4.706 4.556 -0.002 0.000 0.365 355 H C -0.286 175.061 175.328 0.032 0.000 1.142 355 H CA -0.394 55.686 56.048 0.053 0.000 1.417 355 H CB 0.386 30.218 29.762 0.118 0.000 1.446 355 H HN 0.597 nan 8.280 nan 0.000 0.599 356 D N 3.528 124.015 120.400 0.144 0.000 2.417 356 D HA 0.037 4.676 4.640 -0.002 0.000 0.250 356 D C -1.722 174.622 176.300 0.073 0.000 1.166 356 D CA -0.818 53.229 54.000 0.079 0.000 0.881 356 D CB 0.976 41.801 40.800 0.041 0.000 1.164 356 D HN 0.377 nan 8.370 nan 0.000 0.467 357 P HA 0.108 nan 4.420 nan 0.000 0.296 357 P C 0.933 178.252 177.300 0.033 0.000 1.295 357 P CA -0.109 63.019 63.100 0.046 0.000 0.754 357 P CB 0.255 31.977 31.700 0.037 0.000 1.311 358 D N -0.624 119.792 120.400 0.026 0.000 2.156 358 D HA -0.153 4.486 4.640 -0.002 0.000 0.190 358 D C 1.713 178.020 176.300 0.013 0.000 0.998 358 D CA 1.960 55.970 54.000 0.018 0.000 0.842 358 D CB -1.506 39.303 40.800 0.015 0.000 0.974 358 D HN 0.559 nan 8.370 nan 0.000 0.447 359 G N -1.828 106.979 108.800 0.013 0.000 3.605 359 G HA2 0.365 4.324 3.960 -0.002 0.000 0.277 359 G HA3 0.365 4.324 3.960 -0.002 0.000 0.277 359 G C 0.168 175.075 174.900 0.011 0.000 1.093 359 G CA 0.305 45.411 45.100 0.009 0.000 0.821 359 G HN 0.637 nan 8.290 nan 0.000 0.532 360 c N -0.361 118.248 118.600 0.015 0.000 2.601 360 c HA 0.549 5.118 4.570 -0.002 0.000 0.409 360 c C 1.108 175.206 174.090 0.013 0.000 1.293 360 c CA -0.210 56.131 56.329 0.019 0.000 2.101 360 c CB -0.207 42.319 42.510 0.027 0.000 2.639 360 c HN 0.711 nan 8.230 nan 0.000 0.592 361 c N 3.894 122.503 118.600 0.015 0.000 3.936 361 c HA -0.088 4.481 4.570 -0.002 0.000 0.328 361 c C 0.798 174.890 174.090 0.003 0.000 0.960 361 c CA 0.515 56.849 56.329 0.008 0.000 2.667 361 c CB -2.079 40.428 42.510 -0.004 0.000 1.340 361 c HN 1.169 nan 8.230 nan 0.000 0.576 362 V N 0.541 120.459 119.914 0.007 0.000 3.621 362 V HA 0.544 4.663 4.120 -0.002 0.000 0.263 362 V C 1.550 177.647 176.094 0.004 0.000 1.272 362 V CA 1.906 64.209 62.300 0.004 0.000 1.080 362 V CB 0.149 31.977 31.823 0.007 0.000 0.816 362 V HN 1.337 nan 8.190 nan 0.000 0.451 363 E N 0.724 120.929 120.200 0.008 0.000 2.321 363 E HA 0.721 5.070 4.350 -0.002 0.000 0.189 363 E C 0.603 177.205 176.600 0.003 0.000 1.125 363 E CA 0.573 56.979 56.400 0.010 0.000 1.005 363 E CB -0.490 29.222 29.700 0.021 0.000 1.140 363 E HN 1.751 nan 8.360 nan 0.000 0.457 364 A N -0.950 121.866 122.820 -0.007 0.000 2.549 364 A HA 0.685 5.004 4.320 -0.002 0.000 0.306 364 A C -0.159 177.409 177.584 -0.027 0.000 1.053 364 A CA -0.141 51.885 52.037 -0.017 0.000 0.892 364 A CB 0.293 19.279 19.000 -0.023 0.000 1.329 364 A HN 1.192 nan 8.150 nan 0.000 0.388 365 A N 1.328 124.131 122.820 -0.029 0.000 2.239 365 A HA 0.878 5.197 4.320 -0.002 0.000 0.303 365 A C 1.626 179.178 177.584 -0.052 0.000 1.114 365 A CA 0.395 52.410 52.037 -0.035 0.000 0.871 365 A CB -0.081 nan 19.000 nan 0.000 1.201 365 A HN 2.455 nan 8.150 nan 0.000 0.506 366 A N -0.695 122.092 122.820 -0.055 0.000 1.863 366 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 366 A C 2.085 179.613 177.584 -0.094 0.000 1.233 366 A CA 3.206 55.198 52.037 -0.074 0.000 0.655 366 A CB -1.573 17.390 19.000 -0.062 0.000 0.839 366 A HN 1.534 nan 8.150 nan 0.000 0.454 367 E N -0.871 119.283 120.200 -0.077 0.000 2.396 367 E HA -0.071 4.278 4.350 -0.002 0.000 0.200 367 E C 1.846 178.389 176.600 -0.095 0.000 1.023 367 E CA 1.665 58.014 56.400 -0.085 0.000 0.857 367 E CB -0.881 28.787 29.700 -0.052 0.000 0.775 367 E HN 0.617 nan 8.360 nan 0.000 0.525 368 S N -1.763 113.889 115.700 -0.079 0.000 2.548 368 S HA 0.418 4.887 4.470 -0.002 0.000 0.215 368 S C 1.839 176.387 174.600 -0.086 0.000 0.976 368 S CA 0.585 58.746 58.200 -0.066 0.000 0.908 368 S CB 0.592 63.769 63.200 -0.039 0.000 0.781 368 S HN 1.204 nan 8.310 nan 0.000 0.519 369 G N 0.918 109.643 108.800 -0.124 0.000 2.213 369 G HA2 0.001 3.960 3.960 -0.002 0.000 0.226 369 G HA3 0.001 3.960 3.960 -0.002 0.000 0.226 369 G C 0.705 175.540 174.900 -0.109 0.000 0.992 369 G CA -0.061 44.953 45.100 -0.143 0.000 0.632 369 G HN 1.296 nan 8.290 nan 0.000 0.511 370 G N -1.239 107.511 108.800 -0.083 0.000 2.598 370 G HA2 0.013 3.972 3.960 -0.002 0.000 0.244 370 G HA3 0.013 3.972 3.960 -0.002 0.000 0.244 370 G C 0.364 175.220 174.900 -0.074 0.000 1.302 370 G CA 0.398 45.455 45.100 -0.072 0.000 0.903 370 G HN 1.602 nan 8.290 nan 0.000 0.575 371 c N -1.018 117.534 118.600 -0.080 0.000 2.358 371 c HA 0.580 5.149 4.570 -0.002 0.000 0.354 371 c C 2.233 176.217 174.090 -0.177 0.000 1.183 371 c CA -0.020 56.240 56.329 -0.115 0.000 2.150 371 c CB 1.161 43.630 42.510 -0.069 0.000 2.361 371 c HN 0.758 nan 8.230 nan 0.000 0.535 372 V N 1.790 121.484 119.914 -0.366 0.000 2.343 372 V HA -0.186 3.933 4.120 -0.002 0.000 0.247 372 V C 1.795 177.789 176.094 -0.167 0.000 1.051 372 V CA 1.683 63.714 62.300 -0.449 0.000 1.036 372 V CB -0.386 30.701 31.823 -1.227 0.000 0.654 372 V HN 0.787 nan 8.190 nan 0.000 0.451 373 M N 0.351 119.857 119.600 -0.157 0.000 2.752 373 M HA 0.319 4.798 4.480 -0.002 0.000 0.216 373 M C 0.619 176.931 176.300 0.019 0.000 1.261 373 M CA -0.569 54.712 55.300 -0.032 0.000 1.020 373 M CB -1.451 31.135 32.600 -0.023 0.000 1.686 373 M HN 0.299 nan 8.290 nan 0.000 0.447 374 A N 0.063 122.870 122.820 -0.021 0.000 2.386 374 A HA 0.580 4.899 4.320 -0.002 0.000 0.248 374 A C 1.395 178.837 177.584 -0.236 0.000 1.082 374 A CA 0.361 52.342 52.037 -0.093 0.000 0.789 374 A CB 0.410 19.353 19.000 -0.095 0.000 1.025 374 A HN 0.559 nan 8.150 nan 0.000 0.490 375 A N 1.282 123.934 122.820 -0.281 0.000 2.066 375 A HA 0.436 4.755 4.320 -0.002 0.000 0.218 375 A C 1.278 178.716 177.584 -0.242 0.000 1.157 375 A CA 1.419 53.213 52.037 -0.406 0.000 0.670 375 A CB -0.455 18.475 19.000 -0.117 0.000 0.804 375 A HN 1.757 nan 8.150 nan 0.000 0.453 376 A N -1.203 121.513 122.820 -0.174 0.000 2.325 376 A HA 0.639 4.958 4.320 -0.002 0.000 0.333 376 A C -0.058 177.432 177.584 -0.156 0.000 1.155 376 A CA -0.012 51.942 52.037 -0.139 0.000 0.814 376 A CB 0.887 19.828 19.000 -0.099 0.000 1.206 376 A HN 0.213 nan 8.150 nan 0.000 0.482 377 T N -0.132 114.336 114.554 -0.143 0.000 2.893 377 T HA 0.777 5.126 4.350 -0.002 0.000 0.291 377 T C -0.222 174.412 174.700 -0.110 0.000 1.028 377 T CA 0.420 62.450 62.100 -0.117 0.000 0.995 377 T CB 1.402 70.196 68.868 -0.124 0.000 1.051 377 T HN 2.343 nan 8.240 nan 0.000 0.470 378 G N 2.156 110.872 108.800 -0.140 0.000 2.337 378 G HA2 0.203 4.162 3.960 -0.002 0.000 0.310 378 G HA3 0.203 4.162 3.960 -0.002 0.000 0.310 378 G C -1.378 173.044 174.900 -0.798 0.000 1.534 378 G CA -0.958 43.972 45.100 -0.284 0.000 0.982 378 G HN 1.012 nan 8.290 nan 0.000 0.672 379 H N 1.178 119.605 119.070 -1.072 0.000 2.815 379 H HA 0.354 4.909 4.556 -0.002 0.000 0.350 379 H C -1.730 173.290 175.328 -0.512 0.000 1.080 379 H CA -0.091 55.301 56.048 -1.093 0.000 1.433 379 H CB 0.937 30.360 29.762 -0.567 0.000 1.432 379 H HN 0.284 nan 8.280 nan 0.000 0.592 380 P HA 0.104 nan 4.420 nan 0.000 0.275 380 P C -0.751 176.117 177.300 -0.721 0.000 1.227 380 P CA -0.021 62.405 63.100 -1.123 0.000 0.781 380 P CB 0.230 31.531 31.700 -0.665 0.000 0.906 381 F N 3.336 123.132 119.950 -0.257 0.000 2.371 381 F HA 0.343 4.869 4.527 -0.001 0.000 0.329 381 F C -1.446 174.275 175.800 -0.131 0.000 1.107 381 F CA -2.016 55.900 58.000 -0.140 0.000 1.137 381 F CB 0.244 39.187 39.000 -0.094 0.000 1.214 381 F HN 0.237 nan 8.300 nan 0.000 0.536 382 P HA 0.206 nan 4.420 nan 0.000 0.275 382 P C -0.517 176.777 177.300 -0.009 0.000 1.228 382 P CA -0.236 62.850 63.100 -0.022 0.000 0.786 382 P CB 1.207 32.857 31.700 -0.083 0.000 0.927 383 R N 0.785 121.276 120.500 -0.014 0.000 2.509 383 R HA 0.257 4.596 4.340 -0.002 0.000 0.297 383 R C 0.215 176.527 176.300 0.019 0.000 0.951 383 R CA -0.044 56.072 56.100 0.027 0.000 1.103 383 R CB 0.719 31.054 30.300 0.059 0.000 1.283 383 R HN 0.452 nan 8.270 nan 0.000 0.534 384 V N -2.914 116.980 119.914 -0.033 0.000 3.114 384 V HA 0.588 4.707 4.120 -0.002 0.000 0.308 384 V C -1.018 175.038 176.094 -0.064 0.000 1.168 384 V CA -1.268 61.043 62.300 0.018 0.000 1.015 384 V CB 1.912 33.762 31.823 0.045 0.000 1.050 384 V HN -0.158 nan 8.190 nan 0.000 0.433 385 F N 2.177 122.133 119.950 0.011 0.000 2.399 385 F HA 0.694 5.220 4.527 -0.001 0.000 0.334 385 F C 1.285 177.083 175.800 -0.003 0.000 1.097 385 F CA 0.315 58.314 58.000 -0.002 0.000 1.076 385 F CB 2.067 41.059 39.000 -0.014 0.000 1.162 385 F HN 0.917 nan 8.300 nan 0.000 0.495 386 S N 1.909 117.704 115.700 0.159 0.000 2.596 386 S HA 0.319 4.788 4.470 -0.002 0.000 0.260 386 S C 1.103 175.760 174.600 0.095 0.000 1.336 386 S CA -0.291 57.964 58.200 0.093 0.000 0.993 386 S CB 1.124 64.360 63.200 0.060 0.000 0.923 386 S HN 0.814 nan 8.310 nan 0.000 0.567 387 A N 0.129 122.986 122.820 0.060 0.000 1.969 387 A HA -0.018 4.301 4.320 -0.002 0.000 0.218 387 A C 2.292 179.901 177.584 0.040 0.000 1.169 387 A CA 1.322 53.387 52.037 0.047 0.000 0.635 387 A CB -1.550 17.471 19.000 0.035 0.000 0.810 387 A HN 0.938 nan 8.150 nan 0.000 0.445 388 c N -0.846 117.779 118.600 0.041 0.000 2.429 388 c HA -0.070 4.499 4.570 -0.002 0.000 0.277 388 c C 3.240 177.348 174.090 0.030 0.000 1.262 388 c CA 1.336 57.685 56.329 0.033 0.000 1.733 388 c CB -1.251 41.280 42.510 0.035 0.000 2.010 388 c HN 0.611 nan 8.230 nan 0.000 0.483 389 S N 0.231 115.963 115.700 0.054 0.000 2.368 389 S HA -0.144 4.324 4.470 -0.002 0.000 0.225 389 S C 1.971 176.558 174.600 -0.022 0.000 1.030 389 S CA 1.233 59.459 58.200 0.043 0.000 0.999 389 S CB -0.283 63.028 63.200 0.184 0.000 0.844 389 S HN 0.608 nan 8.310 nan 0.000 0.459 390 R N 0.866 121.368 120.500 0.003 0.000 2.081 390 R HA 0.027 4.366 4.340 -0.002 0.000 0.235 390 R C 2.586 178.878 176.300 -0.013 0.000 1.131 390 R CA 1.129 57.216 56.100 -0.021 0.000 0.960 390 R CB -0.214 30.094 30.300 0.013 0.000 0.856 390 R HN 0.309 nan 8.270 nan 0.000 0.436 391 R N 0.616 121.118 120.500 0.003 0.000 2.075 391 R HA -0.119 4.220 4.340 -0.002 0.000 0.232 391 R C 2.356 178.657 176.300 0.001 0.000 1.126 391 R CA 1.385 57.491 56.100 0.010 0.000 0.963 391 R CB -0.132 30.178 30.300 0.016 0.000 0.858 391 R HN 0.367 nan 8.270 nan 0.000 0.435 392 Q N 0.341 120.130 119.800 -0.018 0.000 2.124 392 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 392 Q C 2.132 178.097 176.000 -0.058 0.000 0.977 392 Q CA 1.136 56.920 55.803 -0.031 0.000 0.850 392 Q CB -0.140 28.566 28.738 -0.053 0.000 0.901 392 Q HN 0.177 nan 8.270 nan 0.000 0.429 393 L N 0.939 122.092 121.223 -0.117 0.000 2.027 393 L HA -0.162 4.177 4.340 -0.002 0.000 0.206 393 L C 2.164 178.958 176.870 -0.128 0.000 1.074 393 L CA 1.712 56.422 54.840 -0.217 0.000 0.745 393 L CB -0.235 41.663 42.059 -0.269 0.000 0.898 393 L HN 0.004 nan 8.230 nan 0.000 0.433 394 R N -0.682 119.825 120.500 0.011 0.000 2.120 394 R HA -0.115 4.223 4.340 -0.002 0.000 0.234 394 R C 2.201 178.568 176.300 0.110 0.000 1.123 394 R CA 1.189 57.362 56.100 0.122 0.000 0.975 394 R CB -0.560 29.799 30.300 0.098 0.000 0.866 394 R HN 0.540 nan 8.270 nan 0.000 0.446 395 A N 0.627 123.488 122.820 0.068 0.000 1.898 395 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 395 A C 1.893 179.532 177.584 0.091 0.000 1.181 395 A CA 0.885 52.965 52.037 0.070 0.000 0.620 395 A CB -0.552 18.482 19.000 0.056 0.000 0.819 395 A HN 0.326 nan 8.150 nan 0.000 0.442 396 F N -0.122 119.765 119.950 -0.104 0.000 2.069 396 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 396 F C 1.997 177.765 175.800 -0.053 0.000 1.113 396 F CA 1.619 59.534 58.000 -0.142 0.000 1.214 396 F CB -0.568 38.252 39.000 -0.301 0.000 0.978 396 F HN 0.269 nan 8.300 nan 0.000 0.474 397 F N 0.068 120.025 119.950 0.012 0.000 2.102 397 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 397 F C 2.762 178.500 175.800 -0.102 0.000 1.105 397 F CA 1.236 59.184 58.000 -0.086 0.000 1.239 397 F CB -0.541 38.463 39.000 0.008 0.000 0.991 397 F HN -0.134 nan 8.300 nan 0.000 0.474 398 R N 1.333 121.925 120.500 0.154 0.000 2.105 398 R HA -0.181 4.158 4.340 -0.002 0.000 0.239 398 R C 1.566 177.871 176.300 0.009 0.000 1.135 398 R CA 1.619 57.760 56.100 0.068 0.000 0.967 398 R CB -0.193 30.145 30.300 0.062 0.000 0.861 398 R HN 0.181 nan 8.270 nan 0.000 0.442 399 K N -1.136 119.247 120.400 -0.027 0.000 2.487 399 K HA 0.111 4.430 4.320 -0.002 0.000 0.192 399 K C 0.733 177.262 176.600 -0.120 0.000 1.027 399 K CA 0.538 56.787 56.287 -0.063 0.000 1.054 399 K CB 0.633 33.102 32.500 -0.051 0.000 0.824 399 K HN 0.537 nan 8.250 nan 0.000 0.510 400 G N 0.540 109.257 108.800 -0.137 0.000 2.179 400 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.220 400 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.220 400 G C 0.380 175.121 174.900 -0.265 0.000 0.990 400 G CA -0.403 44.609 45.100 -0.146 0.000 0.646 400 G HN 0.479 nan 8.290 nan 0.000 0.517 401 G N -0.694 107.732 108.800 -0.623 0.000 2.539 401 G HA2 0.567 4.526 3.960 -0.002 0.000 0.258 401 G HA3 0.567 4.526 3.960 -0.002 0.000 0.258 401 G C 1.372 176.025 174.900 -0.412 0.000 1.202 401 G CA 0.950 45.395 45.100 -1.091 0.000 0.851 401 G HN 1.841 nan 8.290 nan 0.000 0.556 402 G N -0.660 108.147 108.800 0.011 0.000 2.305 402 G HA2 0.055 4.014 3.960 -0.002 0.000 0.287 402 G HA3 0.055 4.014 3.960 -0.002 0.000 0.287 402 G C 1.282 176.348 174.900 0.276 0.000 1.036 402 G CA 0.933 46.254 45.100 0.368 0.000 0.887 402 G HN 1.672 nan 8.290 nan 0.000 0.505 403 A N -0.603 122.282 122.820 0.109 0.000 1.978 403 A HA -0.076 4.243 4.320 -0.002 0.000 0.220 403 A C 2.782 180.398 177.584 0.054 0.000 1.170 403 A CA 2.467 54.533 52.037 0.048 0.000 0.636 403 A CB -0.959 18.049 19.000 0.012 0.000 0.810 403 A HN 1.966 nan 8.150 nan 0.000 0.448 404 c N -2.020 116.635 118.600 0.090 0.000 2.511 404 c HA 0.308 4.877 4.570 -0.002 0.000 0.277 404 c C 1.670 175.827 174.090 0.111 0.000 1.451 404 c CA 0.265 56.651 56.329 0.096 0.000 1.735 404 c CB -1.777 40.798 42.510 0.109 0.000 1.704 404 c HN 0.319 nan 8.230 nan 0.000 0.571 405 L N 1.590 122.884 121.223 0.118 0.000 2.612 405 L HA 0.160 4.499 4.340 -0.002 0.000 0.230 405 L C 2.387 179.295 176.870 0.063 0.000 1.140 405 L CA 0.785 55.698 54.840 0.121 0.000 0.896 405 L CB -0.477 41.683 42.059 0.168 0.000 1.065 405 L HN 0.273 nan 8.230 nan 0.000 0.447 406 S N -0.246 115.466 115.700 0.019 0.000 2.414 406 S HA 0.017 4.486 4.470 -0.002 0.000 0.227 406 S C 0.904 175.538 174.600 0.057 0.000 1.022 406 S CA 0.239 58.440 58.200 0.002 0.000 0.958 406 S CB -0.397 62.781 63.200 -0.037 0.000 0.797 406 S HN 0.646 nan 8.310 nan 0.000 0.493 407 N N 2.116 120.837 118.700 0.034 0.000 2.514 407 N HA 0.324 5.063 4.740 -0.002 0.000 0.277 407 N C -0.731 174.670 175.510 -0.181 0.000 1.126 407 N CA -0.117 52.908 53.050 -0.041 0.000 0.978 407 N CB 1.005 39.471 38.487 -0.036 0.000 1.106 407 N HN 0.063 nan 8.380 nan 0.000 0.461 408 A N 3.278 125.861 122.820 -0.395 0.000 2.320 408 A HA 0.403 4.722 4.320 -0.002 0.000 0.287 408 A C -1.429 175.874 177.584 -0.469 0.000 1.181 408 A CA -1.103 50.377 52.037 -0.928 0.000 0.831 408 A CB -0.282 18.241 19.000 -0.796 0.000 1.102 408 A HN 0.759 nan 8.150 nan 0.000 0.513 409 P HA 0.000 nan 4.420 nan 0.000 0.216 409 P CA 0.000 62.999 63.100 -0.168 0.000 0.800 409 P CB 0.000 31.654 31.700 -0.077 0.000 0.726