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 3ac5_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA TE 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 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.461 176.600 -0.232 0.000 0.988 231 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 231 K CB 0.000 32.455 32.500 -0.074 0.000 1.064 232 P HA 0.128 nan 4.420 nan 0.000 0.278 232 P C 0.837 177.708 177.300 -0.715 0.000 1.238 232 P CA -0.597 62.021 63.100 -0.803 0.000 0.794 232 P CB 0.244 30.905 31.700 -1.731 0.000 0.955 233 W N 2.218 123.279 121.300 -0.399 0.000 2.308 233 W HA -0.221 4.433 4.660 -0.010 0.000 0.301 233 W C 0.875 177.378 176.519 -0.027 0.000 1.220 233 W CA 1.184 58.466 57.345 -0.104 0.000 1.240 233 W CB -1.475 28.018 29.460 0.056 0.000 1.142 233 W HN 0.559 nan 8.180 nan 0.000 0.521 234 W N 1.416 122.225 121.300 -0.819 0.000 3.077 234 W HA 0.270 4.924 4.660 -0.009 0.000 0.245 234 W C 1.291 177.636 176.519 -0.290 0.000 1.316 234 W CA 1.056 57.911 57.345 -0.815 0.000 1.537 234 W CB -0.993 27.677 29.460 -1.318 0.000 1.131 234 W HN -0.036 nan 8.180 nan 0.000 0.695 235 E N -0.171 119.768 120.200 -0.434 0.000 2.541 235 E HA -0.043 4.301 4.350 -0.009 0.000 0.219 235 E C -0.157 176.375 176.600 -0.113 0.000 0.922 235 E CA -0.217 56.047 56.400 -0.226 0.000 1.095 235 E CB 0.086 29.599 29.700 -0.311 0.000 1.112 235 E HN -0.057 nan 8.360 nan 0.000 0.516 236 D N 2.254 122.612 120.400 -0.070 0.000 2.401 236 D HA -0.069 4.566 4.640 -0.009 0.000 0.254 236 D C 1.293 177.632 176.300 0.066 0.000 1.192 236 D CA 0.218 54.248 54.000 0.051 0.000 0.885 236 D CB 0.894 41.773 40.800 0.133 0.000 1.147 236 D HN 0.094 nan 8.370 nan 0.000 0.478 237 E N 3.842 124.033 120.200 -0.015 0.000 2.204 237 E HA -0.193 4.151 4.350 -0.009 0.000 0.195 237 E C 1.432 177.910 176.600 -0.204 0.000 0.990 237 E CA 0.810 57.100 56.400 -0.183 0.000 0.821 237 E CB -0.248 29.209 29.700 -0.405 0.000 0.750 237 E HN 0.668 nan 8.360 nan 0.000 0.477 238 W N 1.761 123.061 121.300 0.001 0.000 2.658 238 W HA 0.112 4.767 4.660 -0.008 0.000 0.263 238 W C 0.634 177.185 176.519 0.054 0.000 1.274 238 W CA -0.077 57.270 57.345 0.004 0.000 1.343 238 W CB -0.011 29.445 29.460 -0.007 0.000 1.106 238 W HN 0.099 nan 8.180 nan 0.000 0.615 239 E N 1.692 122.061 120.200 0.282 0.000 2.417 239 E HA 0.148 4.492 4.350 -0.009 0.000 0.261 239 E C -0.337 176.399 176.600 0.226 0.000 1.000 239 E CA 0.205 56.759 56.400 0.257 0.000 0.919 239 E CB 0.736 30.624 29.700 0.313 0.000 0.955 239 E HN -0.096 nan 8.360 nan 0.000 0.455 240 V N 2.214 122.261 119.914 0.221 0.000 2.823 240 V HA 0.735 4.849 4.120 -0.009 0.000 0.312 240 V C -2.538 173.676 176.094 0.199 0.000 1.072 240 V CA -2.698 59.743 62.300 0.235 0.000 0.937 240 V CB 1.646 33.650 31.823 0.302 0.000 1.013 240 V HN 0.602 nan 8.190 nan 0.000 0.430 241 P HA 0.300 nan 4.420 nan 0.000 0.271 241 P C 0.542 177.917 177.300 0.125 0.000 1.216 241 P CA -0.178 62.995 63.100 0.121 0.000 0.771 241 P CB 0.608 32.374 31.700 0.111 0.000 0.864 242 R N 2.317 122.862 120.500 0.074 0.000 2.159 242 R HA -0.218 4.117 4.340 -0.009 0.000 0.237 242 R C 1.097 177.448 176.300 0.086 0.000 1.131 242 R CA 1.628 57.783 56.100 0.092 0.000 0.982 242 R CB -0.072 30.239 30.300 0.019 0.000 0.868 242 R HN 0.430 nan 8.270 nan 0.000 0.453 243 E N -0.524 119.707 120.200 0.052 0.000 2.171 243 E HA -0.164 4.181 4.350 -0.009 0.000 0.197 243 E C 1.794 178.404 176.600 0.017 0.000 0.997 243 E CA 1.975 58.390 56.400 0.026 0.000 0.810 243 E CB -0.284 29.424 29.700 0.014 0.000 0.738 243 E HN 0.536 nan 8.360 nan 0.000 0.467 244 T N -1.727 112.855 114.554 0.047 0.000 3.098 244 T HA -0.010 4.335 4.350 -0.009 0.000 0.266 244 T C 0.639 175.342 174.700 0.004 0.000 1.145 244 T CA 0.366 62.450 62.100 -0.026 0.000 1.092 244 T CB -0.206 68.695 68.868 0.056 0.000 0.908 244 T HN -0.049 nan 8.240 nan 0.000 0.526 245 L N 0.561 121.829 121.223 0.074 0.000 2.334 245 L HA 0.679 5.014 4.340 -0.009 0.000 0.276 245 L C -0.064 176.809 176.870 0.005 0.000 1.014 245 L CA -1.180 53.702 54.840 0.070 0.000 0.815 245 L CB 1.789 43.907 42.059 0.098 0.000 1.268 245 L HN -0.160 nan 8.230 nan 0.000 0.428 246 K N 4.095 124.491 120.400 -0.007 0.000 2.640 246 K HA 0.427 4.741 4.320 -0.009 0.000 0.245 246 K C -1.186 175.387 176.600 -0.045 0.000 0.962 246 K CA -0.388 55.888 56.287 -0.019 0.000 0.896 246 K CB 1.207 33.724 32.500 0.028 0.000 1.147 246 K HN 0.519 nan 8.250 nan 0.000 0.445 247 L N 4.864 125.992 121.223 -0.158 0.000 2.361 247 L HA 0.215 4.549 4.340 -0.009 0.000 0.278 247 L C 1.235 178.111 176.870 0.010 0.000 1.113 247 L CA -0.367 54.345 54.840 -0.214 0.000 0.849 247 L CB 0.924 42.510 42.059 -0.790 0.000 1.155 247 L HN 0.276 nan 8.230 nan 0.000 0.452 248 V N 2.011 122.042 119.914 0.196 0.000 2.602 248 V HA 0.105 4.220 4.120 -0.009 0.000 0.235 248 V C 0.687 176.992 176.094 0.352 0.000 1.087 248 V CA 0.587 63.025 62.300 0.229 0.000 1.117 248 V CB 0.241 32.165 31.823 0.168 0.000 0.820 248 V HN 0.751 nan 8.190 nan 0.000 0.490 249 E N 0.530 120.902 120.200 0.287 0.000 2.210 249 E HA 0.382 4.727 4.350 -0.009 0.000 0.266 249 E C -0.695 175.771 176.600 -0.224 0.000 0.883 249 E CA -0.702 55.733 56.400 0.059 0.000 0.761 249 E CB 1.901 31.602 29.700 0.002 0.000 1.156 249 E HN 0.186 nan 8.360 nan 0.000 0.412 250 R N 5.102 125.139 120.500 -0.771 0.000 2.216 250 R HA 0.196 4.530 4.340 -0.009 0.000 0.332 250 R C 0.726 176.695 176.300 -0.551 0.000 1.056 250 R CA -0.024 55.326 56.100 -1.251 0.000 0.901 250 R CB 0.411 29.792 30.300 -1.530 0.000 1.039 250 R HN 0.632 nan 8.270 nan 0.000 0.456 251 L N 2.859 123.850 121.223 -0.387 0.000 2.249 251 L HA 0.308 4.642 4.340 -0.009 0.000 0.207 251 L C 1.100 177.881 176.870 -0.148 0.000 1.090 251 L CA 0.439 55.177 54.840 -0.170 0.000 0.802 251 L CB 0.223 42.253 42.059 -0.048 0.000 0.947 251 L HN 0.759 nan 8.230 nan 0.000 0.453 252 G N -0.579 108.110 108.800 -0.185 0.000 2.703 252 G HA2 0.673 4.627 3.960 -0.009 0.000 0.294 252 G HA3 0.673 4.627 3.960 -0.009 0.000 0.294 252 G C -2.022 172.819 174.900 -0.099 0.000 1.451 252 G CA 0.054 45.090 45.100 -0.107 0.000 0.869 252 G HN 0.036 nan 8.290 nan 0.000 0.516 253 A N -0.388 122.398 122.820 -0.057 0.000 2.449 253 A HA 1.027 5.341 4.320 -0.009 0.000 0.302 253 A C 0.082 177.661 177.584 -0.008 0.000 1.048 253 A CA 0.027 52.051 52.037 -0.022 0.000 0.708 253 A CB 1.978 20.957 19.000 -0.035 0.000 1.274 253 A HN 2.155 nan 8.150 nan 0.000 0.410 254 G N -0.734 108.069 108.800 0.006 0.000 2.687 254 G HA2 0.442 4.396 3.960 -0.009 0.000 0.291 254 G HA3 0.442 4.396 3.960 -0.009 0.000 0.291 254 G C 0.311 175.153 174.900 -0.095 0.000 1.420 254 G CA 0.149 45.234 45.100 -0.025 0.000 0.796 254 G HN 0.744 nan 8.290 nan 0.000 0.485 255 Q N -1.240 118.410 119.800 -0.251 0.000 2.133 255 Q HA -0.149 4.185 4.340 -0.009 0.000 0.208 255 Q C 1.516 177.216 176.000 -0.500 0.000 0.991 255 Q CA 2.139 57.635 55.803 -0.513 0.000 0.867 255 Q CB -0.185 27.977 28.738 -0.960 0.000 0.911 255 Q HN 0.496 nan 8.270 nan 0.000 0.417 256 F N -1.380 118.593 119.950 0.038 0.000 2.727 256 F HA 0.379 4.900 4.527 -0.010 0.000 0.302 256 F C 1.035 176.858 175.800 0.038 0.000 1.097 256 F CA 0.521 58.547 58.000 0.043 0.000 1.330 256 F CB 1.049 40.096 39.000 0.079 0.000 1.084 256 F HN 0.170 nan 8.300 nan 0.000 0.578 257 G N -0.179 108.717 108.800 0.160 0.000 2.339 257 G HA2 0.216 4.171 3.960 -0.009 0.000 0.275 257 G HA3 0.216 4.171 3.960 -0.009 0.000 0.275 257 G C -1.508 173.483 174.900 0.152 0.000 1.323 257 G CA -1.043 44.141 45.100 0.140 0.000 0.927 257 G HN 0.030 nan 8.290 nan 0.000 0.486 258 E N -1.492 118.829 120.200 0.201 0.000 2.320 258 E HA 0.657 5.002 4.350 -0.009 0.000 0.264 258 E C -1.130 175.614 176.600 0.241 0.000 0.923 258 E CA -1.023 55.495 56.400 0.197 0.000 0.796 258 E CB 2.999 32.874 29.700 0.292 0.000 1.262 258 E HN 0.387 nan 8.360 nan 0.000 0.428 259 V N 1.391 121.377 119.914 0.120 0.000 2.487 259 V HA 0.388 4.502 4.120 -0.009 0.000 0.298 259 V C -1.244 174.876 176.094 0.042 0.000 1.028 259 V CA -0.836 61.549 62.300 0.141 0.000 0.860 259 V CB 0.571 32.443 31.823 0.082 0.000 0.991 259 V HN 0.594 nan 8.190 nan 0.000 0.427 260 W N 3.637 124.923 121.300 -0.025 0.000 2.719 260 W HA 0.698 5.353 4.660 -0.010 0.000 0.352 260 W C 0.040 176.514 176.519 -0.075 0.000 1.085 260 W CA -0.866 56.445 57.345 -0.056 0.000 1.187 260 W CB 1.655 31.051 29.460 -0.107 0.000 1.417 260 W HN 0.315 nan 8.180 nan 0.000 0.557 261 M N 2.532 122.197 119.600 0.108 0.000 2.188 261 M HA 0.634 5.108 4.480 -0.009 0.000 0.357 261 M C -0.221 175.987 176.300 -0.154 0.000 1.204 261 M CA 0.307 55.501 55.300 -0.177 0.000 1.095 261 M CB 0.404 32.809 32.600 -0.325 0.000 1.604 261 M HN 0.657 nan 8.290 nan 0.000 0.464 262 G N 3.668 112.267 108.800 -0.336 0.000 2.827 262 G HA2 0.650 4.604 3.960 -0.009 0.000 0.296 262 G HA3 0.650 4.604 3.960 -0.009 0.000 0.296 262 G C -2.339 172.261 174.900 -0.500 0.000 1.362 262 G CA -0.425 44.514 45.100 -0.269 0.000 0.809 262 G HN 0.634 nan 8.290 nan 0.000 0.522 263 Y N -1.031 119.206 120.300 -0.104 0.000 2.446 263 Y HA 0.548 5.093 4.550 -0.009 0.000 0.345 263 Y C -0.881 174.996 175.900 -0.039 0.000 0.984 263 Y CA -0.670 57.379 58.100 -0.085 0.000 1.058 263 Y CB 2.496 40.899 38.460 -0.096 0.000 1.220 263 Y HN 0.600 nan 8.280 nan 0.000 0.455 264 Y N 2.908 123.208 120.300 -0.001 0.000 2.330 264 Y HA 0.284 4.829 4.550 -0.009 0.000 0.336 264 Y C 0.471 176.410 175.900 0.065 0.000 1.036 264 Y CA -1.206 56.883 58.100 -0.019 0.000 1.125 264 Y CB 0.715 39.076 38.460 -0.164 0.000 1.194 264 Y HN 0.833 nan 8.280 nan 0.000 0.469 265 N N 4.541 122.847 118.700 -0.656 0.000 2.701 265 N HA -0.314 4.420 4.740 -0.009 0.000 0.252 265 N C 0.942 176.326 175.510 -0.210 0.000 1.002 265 N CA 0.644 53.426 53.050 -0.447 0.000 0.758 265 N CB -0.907 37.270 38.487 -0.517 0.000 0.937 265 N HN 1.228 nan 8.380 nan 0.000 0.538 266 G N -0.882 107.797 108.800 -0.202 0.000 2.550 266 G HA2 -0.392 3.562 3.960 -0.009 0.000 0.233 266 G HA3 -0.392 3.562 3.960 -0.009 0.000 0.233 266 G C 0.502 175.134 174.900 -0.447 0.000 1.170 266 G CA 0.890 45.763 45.100 -0.379 0.000 0.693 266 G HN 0.657 nan 8.290 nan 0.000 0.512 267 H N 0.003 119.081 119.070 0.013 0.000 2.788 267 H HA 0.342 4.892 4.556 -0.009 0.000 0.262 267 H C 0.620 176.095 175.328 0.244 0.000 0.968 267 H CA 0.865 56.951 56.048 0.064 0.000 1.218 267 H CB 0.794 30.579 29.762 0.039 0.000 1.443 267 H HN 0.315 nan 8.280 nan 0.000 0.478 268 T N 2.194 116.970 114.554 0.370 0.000 2.762 268 T HA 0.136 4.481 4.350 -0.009 0.000 0.303 268 T C 0.003 174.791 174.700 0.146 0.000 0.977 268 T CA -0.568 61.703 62.100 0.286 0.000 0.961 268 T CB 0.809 69.861 68.868 0.306 0.000 0.944 268 T HN 0.147 nan 8.240 nan 0.000 0.481 269 K N 3.226 123.646 120.400 0.033 0.000 2.472 269 K HA 0.256 4.570 4.320 -0.009 0.000 0.280 269 K C 0.231 176.683 176.600 -0.246 0.000 1.028 269 K CA -0.061 56.012 56.287 -0.356 0.000 1.045 269 K CB 0.183 32.499 32.500 -0.307 0.000 0.902 269 K HN 0.507 nan 8.250 nan 0.000 0.478 270 V N -0.461 119.226 119.914 -0.377 0.000 3.141 270 V HA 0.853 4.967 4.120 -0.009 0.000 0.312 270 V C -0.884 175.110 176.094 -0.167 0.000 1.157 270 V CA -1.229 60.935 62.300 -0.226 0.000 1.041 270 V CB 1.861 33.470 31.823 -0.357 0.000 1.071 270 V HN 0.706 nan 8.190 nan 0.000 0.441 271 A N 1.096 123.938 122.820 0.036 0.000 2.330 271 A HA 0.876 5.190 4.320 -0.009 0.000 0.327 271 A C -0.765 176.845 177.584 0.044 0.000 1.155 271 A CA -0.699 51.400 52.037 0.103 0.000 0.803 271 A CB 1.619 20.761 19.000 0.237 0.000 1.208 271 A HN 1.385 nan 8.150 nan 0.000 0.477 272 V N 2.877 122.817 119.914 0.043 0.000 2.376 272 V HA 0.319 4.434 4.120 -0.009 0.000 0.287 272 V C 0.057 176.196 176.094 0.075 0.000 1.015 272 V CA -0.598 61.687 62.300 -0.025 0.000 0.834 272 V CB 1.377 33.053 31.823 -0.246 0.000 1.001 272 V HN 0.921 nan 8.190 nan 0.000 0.428 273 K N 2.737 123.228 120.400 0.152 0.000 2.227 273 K HA 0.484 4.799 4.320 -0.009 0.000 0.280 273 K C -0.133 176.704 176.600 0.395 0.000 1.041 273 K CA -0.004 56.449 56.287 0.277 0.000 0.905 273 K CB 1.018 33.694 32.500 0.292 0.000 1.068 273 K HN 0.641 nan 8.250 nan 0.000 0.470 274 S N 4.213 120.111 115.700 0.331 0.000 2.433 274 S HA 0.323 4.787 4.470 -0.009 0.000 0.310 274 S C -1.169 173.483 174.600 0.087 0.000 1.097 274 S CA -0.865 57.506 58.200 0.285 0.000 1.103 274 S CB 0.503 63.870 63.200 0.278 0.000 0.992 274 S HN 0.547 nan 8.310 nan 0.000 0.469 275 L N 5.676 126.741 121.223 -0.262 0.000 2.265 275 L HA 0.503 4.837 4.340 -0.009 0.000 0.288 275 L C 0.079 176.827 176.870 -0.203 0.000 1.058 275 L CA -0.045 54.469 54.840 -0.544 0.000 0.809 275 L CB 0.601 41.851 42.059 -1.348 0.000 1.179 275 L HN 0.569 nan 8.230 nan 0.000 0.429 276 K N 4.060 124.417 120.400 -0.072 0.000 2.336 276 K HA 0.092 4.406 4.320 -0.009 0.000 0.290 276 K C -0.161 176.417 176.600 -0.037 0.000 1.067 276 K CA -0.191 56.084 56.287 -0.020 0.000 0.962 276 K CB 0.262 32.773 32.500 0.019 0.000 1.008 276 K HN 0.692 nan 8.250 nan 0.000 0.467 277 Q N 2.151 121.921 119.800 -0.050 0.000 2.398 277 Q HA -0.060 4.274 4.340 -0.009 0.000 0.329 277 Q C 1.117 177.108 176.000 -0.015 0.000 1.079 277 Q CA 2.134 57.910 55.803 -0.045 0.000 1.041 277 Q CB 0.406 29.119 28.738 -0.042 0.000 1.084 277 Q HN 0.964 nan 8.270 nan 0.000 0.386 278 G N 1.139 109.937 108.800 -0.004 0.000 2.268 278 G HA2 -0.375 3.580 3.960 -0.009 0.000 0.240 278 G HA3 -0.375 3.580 3.960 -0.009 0.000 0.240 278 G C 1.067 175.995 174.900 0.047 0.000 1.010 278 G CA 0.734 45.843 45.100 0.016 0.000 0.618 278 G HN 0.853 nan 8.290 nan 0.000 0.516 279 S N -0.028 115.714 115.700 0.070 0.000 2.423 279 S HA 0.376 4.841 4.470 -0.009 0.000 0.231 279 S C 1.063 175.821 174.600 0.262 0.000 1.014 279 S CA 1.713 60.002 58.200 0.150 0.000 0.965 279 S CB -0.289 63.007 63.200 0.158 0.000 0.785 279 S HN 1.898 nan 8.310 nan 0.000 0.495 280 M N -0.691 119.011 119.600 0.170 0.000 2.694 280 M HA 0.480 4.955 4.480 -0.009 0.000 0.276 280 M C -0.758 175.582 176.300 0.066 0.000 1.167 280 M CA -0.702 54.669 55.300 0.118 0.000 0.849 280 M CB 1.416 34.059 32.600 0.072 0.000 1.705 280 M HN -0.055 nan 8.290 nan 0.000 0.504 281 S N 1.279 117.011 115.700 0.052 0.000 2.549 281 S HA 0.325 4.789 4.470 -0.009 0.000 0.286 281 S C -1.937 172.711 174.600 0.080 0.000 1.314 281 S CA -0.571 57.659 58.200 0.049 0.000 1.062 281 S CB 0.437 63.660 63.200 0.038 0.000 0.865 281 S HN 0.632 nan 8.310 nan 0.000 0.498 282 P HA -0.086 nan 4.420 nan 0.000 0.216 282 P C 0.919 178.306 177.300 0.145 0.000 1.150 282 P CA 1.256 64.421 63.100 0.110 0.000 0.837 282 P CB 0.025 31.759 31.700 0.057 0.000 0.786 283 D N -0.634 119.818 120.400 0.086 0.000 2.117 283 D HA -0.147 4.488 4.640 -0.009 0.000 0.197 283 D C 1.931 178.263 176.300 0.054 0.000 0.987 283 D CA 1.421 55.458 54.000 0.062 0.000 0.829 283 D CB -0.551 40.272 40.800 0.038 0.000 0.961 283 D HN -0.028 nan 8.370 nan 0.000 0.460 284 A N -0.359 122.496 122.820 0.058 0.000 1.877 284 A HA -0.113 4.201 4.320 -0.009 0.000 0.216 284 A C 2.167 179.780 177.584 0.049 0.000 1.186 284 A CA 1.272 53.327 52.037 0.030 0.000 0.620 284 A CB -1.258 17.749 19.000 0.012 0.000 0.822 284 A HN 0.429 nan 8.150 nan 0.000 0.443 285 F N 0.575 120.503 119.950 -0.037 0.000 2.069 285 F HA -0.170 4.352 4.527 -0.010 0.000 0.298 285 F C 1.911 177.704 175.800 -0.012 0.000 1.113 285 F CA 1.930 59.918 58.000 -0.021 0.000 1.214 285 F CB -0.285 38.720 39.000 0.008 0.000 0.978 285 F HN 0.132 nan 8.300 nan 0.000 0.474 286 L N -0.336 120.915 121.223 0.047 0.000 2.291 286 L HA -0.112 4.222 4.340 -0.009 0.000 0.214 286 L C 2.659 179.456 176.870 -0.122 0.000 1.120 286 L CA 0.742 55.547 54.840 -0.059 0.000 0.799 286 L CB -0.999 41.094 42.059 0.057 0.000 0.925 286 L HN 0.258 nan 8.230 nan 0.000 0.446 287 A N -0.022 122.744 122.820 -0.090 0.000 1.978 287 A HA -0.277 4.037 4.320 -0.009 0.000 0.220 287 A C 2.253 179.759 177.584 -0.130 0.000 1.170 287 A CA 1.932 53.914 52.037 -0.091 0.000 0.636 287 A CB -0.420 18.544 19.000 -0.060 0.000 0.810 287 A HN 0.503 nan 8.150 nan 0.000 0.448 288 E N -0.191 119.902 120.200 -0.178 0.000 2.051 288 E HA -0.120 4.225 4.350 -0.009 0.000 0.192 288 E C 2.181 178.657 176.600 -0.207 0.000 0.991 288 E CA 1.013 57.309 56.400 -0.174 0.000 0.799 288 E CB -0.264 29.311 29.700 -0.208 0.000 0.748 288 E HN 0.557 nan 8.360 nan 0.000 0.449 289 A N 1.299 123.969 122.820 -0.249 0.000 1.902 289 A HA -0.223 4.092 4.320 -0.009 0.000 0.217 289 A C 1.933 179.322 177.584 -0.325 0.000 1.181 289 A CA 1.683 53.557 52.037 -0.272 0.000 0.623 289 A CB -0.671 18.190 19.000 -0.232 0.000 0.818 289 A HN 0.270 nan 8.150 nan 0.000 0.443 290 N N -0.222 118.327 118.700 -0.251 0.000 2.149 290 N HA -0.129 4.605 4.740 -0.009 0.000 0.188 290 N C 1.624 176.990 175.510 -0.240 0.000 1.019 290 N CA 1.397 54.302 53.050 -0.241 0.000 0.857 290 N CB -0.513 37.888 38.487 -0.144 0.000 0.997 290 N HN 0.562 nan 8.380 nan 0.000 0.426 291 L N 0.319 121.417 121.223 -0.209 0.000 2.109 291 L HA 0.019 4.353 4.340 -0.009 0.000 0.207 291 L C 2.031 178.676 176.870 -0.374 0.000 1.086 291 L CA 0.829 55.548 54.840 -0.202 0.000 0.760 291 L CB -0.061 41.923 42.059 -0.125 0.000 0.910 291 L HN 0.092 nan 8.230 nan 0.000 0.437 292 M N -0.919 118.419 119.600 -0.435 0.000 2.319 292 M HA -0.186 4.289 4.480 -0.009 0.000 0.265 292 M C 2.050 178.078 176.300 -0.454 0.000 1.068 292 M CA 1.407 56.388 55.300 -0.531 0.000 1.118 292 M CB -0.224 32.095 32.600 -0.468 0.000 1.395 292 M HN 0.081 nan 8.290 nan 0.000 0.435 293 K N 0.186 120.271 120.400 -0.526 0.000 2.160 293 K HA -0.172 4.142 4.320 -0.009 0.000 0.206 293 K C 1.967 178.411 176.600 -0.261 0.000 1.047 293 K CA 1.066 56.992 56.287 -0.602 0.000 0.930 293 K CB -0.050 31.977 32.500 -0.788 0.000 0.720 293 K HN 0.395 nan 8.250 nan 0.000 0.450 294 Q N -0.274 119.381 119.800 -0.241 0.000 2.402 294 Q HA 0.084 4.419 4.340 -0.009 0.000 0.206 294 Q C 0.587 176.470 176.000 -0.195 0.000 0.919 294 Q CA 0.566 56.279 55.803 -0.149 0.000 0.923 294 Q CB 0.610 29.292 28.738 -0.095 0.000 1.048 294 Q HN 0.294 nan 8.270 nan 0.000 0.515 295 L N 2.158 123.204 121.223 -0.294 0.000 2.843 295 L HA 0.258 4.593 4.340 -0.009 0.000 0.234 295 L C -0.404 176.449 176.870 -0.028 0.000 1.264 295 L CA -0.106 54.608 54.840 -0.210 0.000 1.052 295 L CB 0.555 42.305 42.059 -0.516 0.000 1.372 295 L HN -0.113 nan 8.230 nan 0.000 0.466 296 Q N 1.649 121.494 119.800 0.075 0.000 2.322 296 Q HA 0.368 4.703 4.340 -0.009 0.000 0.256 296 Q C -0.718 175.226 176.000 -0.092 0.000 0.960 296 Q CA -0.085 55.723 55.803 0.009 0.000 0.934 296 Q CB 1.628 30.381 28.738 0.024 0.000 1.200 296 Q HN 0.294 nan 8.270 nan 0.000 0.435 297 H N 1.415 120.296 119.070 -0.315 0.000 3.064 297 H HA 0.016 4.566 4.556 -0.009 0.000 0.352 297 H C -0.142 175.013 175.328 -0.289 0.000 1.260 297 H CA -0.353 55.361 56.048 -0.557 0.000 1.160 297 H CB 1.905 30.965 29.762 -1.171 0.000 1.879 297 H HN 0.562 nan 8.280 nan 0.000 0.544 298 Q N 1.503 120.942 119.800 -0.602 0.000 2.181 298 Q HA -0.050 4.284 4.340 -0.009 0.000 0.205 298 Q C 1.341 177.329 176.000 -0.019 0.000 0.980 298 Q CA 1.597 57.233 55.803 -0.279 0.000 0.862 298 Q CB 0.244 28.764 28.738 -0.362 0.000 0.905 298 Q HN 0.426 nan 8.270 nan 0.000 0.429 299 R N -0.743 119.916 120.500 0.263 0.000 2.317 299 R HA 0.148 4.483 4.340 -0.009 0.000 0.208 299 R C -0.498 175.867 176.300 0.107 0.000 0.914 299 R CA 0.021 56.214 56.100 0.155 0.000 1.060 299 R CB 0.334 30.708 30.300 0.123 0.000 1.015 299 R HN 0.128 nan 8.270 nan 0.000 0.498 300 L N 0.428 121.733 121.223 0.136 0.000 2.329 300 L HA 0.278 4.613 4.340 -0.009 0.000 0.279 300 L C 0.118 177.074 176.870 0.143 0.000 1.014 300 L CA -0.885 54.061 54.840 0.178 0.000 0.814 300 L CB 1.748 43.937 42.059 0.216 0.000 1.257 300 L HN -0.291 nan 8.230 nan 0.000 0.424 301 V N 3.795 123.825 119.914 0.193 0.000 2.539 301 V HA -0.002 4.113 4.120 -0.009 0.000 0.300 301 V C 0.820 176.995 176.094 0.135 0.000 1.019 301 V CA 0.114 62.505 62.300 0.153 0.000 1.160 301 V CB -0.076 31.844 31.823 0.162 0.000 0.901 301 V HN 0.664 nan 8.190 nan 0.000 0.481 302 R N 4.495 125.048 120.500 0.088 0.000 2.297 302 R HA 0.386 4.721 4.340 -0.009 0.000 0.308 302 R C -0.493 175.858 176.300 0.085 0.000 1.029 302 R CA -0.988 55.146 56.100 0.057 0.000 0.929 302 R CB 1.028 31.360 30.300 0.054 0.000 1.046 302 R HN 0.607 nan 8.270 nan 0.000 0.461 303 L N 5.036 126.275 121.223 0.027 0.000 2.513 303 L HA -0.022 4.312 4.340 -0.009 0.000 0.272 303 L C -0.068 176.918 176.870 0.195 0.000 1.187 303 L CA 0.711 55.576 54.840 0.042 0.000 0.895 303 L CB 0.481 42.434 42.059 -0.177 0.000 1.147 303 L HN 0.725 nan 8.230 nan 0.000 0.483 304 Y N 4.956 125.317 120.300 0.103 0.000 2.266 304 Y HA 0.571 5.115 4.550 -0.010 0.000 0.294 304 Y C 0.827 176.834 175.900 0.178 0.000 1.127 304 Y CA 0.845 59.004 58.100 0.097 0.000 1.140 304 Y CB 0.372 38.831 38.460 -0.002 0.000 1.071 304 Y HN 0.737 nan 8.280 nan 0.000 0.525 305 A N -0.770 122.293 122.820 0.405 0.000 2.536 305 A HA 0.632 4.946 4.320 -0.009 0.000 0.293 305 A C -1.731 176.007 177.584 0.257 0.000 1.119 305 A CA -0.089 52.159 52.037 0.351 0.000 0.654 305 A CB 0.611 19.777 19.000 0.277 0.000 1.291 305 A HN 0.334 nan 8.150 nan 0.000 0.439 306 V N -2.386 117.678 119.914 0.249 0.000 3.040 306 V HA 0.899 5.013 4.120 -0.009 0.000 0.312 306 V C -0.906 175.311 176.094 0.205 0.000 1.115 306 V CA -0.840 61.586 62.300 0.210 0.000 0.998 306 V CB 1.552 33.470 31.823 0.159 0.000 1.042 306 V HN 0.991 nan 8.190 nan 0.000 0.433 307 V N 2.418 122.448 119.914 0.193 0.000 2.349 307 V HA 0.378 4.492 4.120 -0.009 0.000 0.284 307 V C 1.109 177.213 176.094 0.017 0.000 1.014 307 V CA 0.483 62.833 62.300 0.084 0.000 0.826 307 V CB 1.289 33.133 31.823 0.034 0.000 1.009 307 V HN 1.148 nan 8.190 nan 0.000 0.431 308 T N 0.537 115.087 114.554 -0.006 0.000 3.188 308 T HA 0.183 4.528 4.350 -0.009 0.000 0.250 308 T C 0.339 174.982 174.700 -0.094 0.000 1.077 308 T CA 0.112 62.208 62.100 -0.008 0.000 0.967 308 T CB 0.081 68.982 68.868 0.054 0.000 1.006 308 T HN 0.546 nan 8.240 nan 0.000 0.552 309 Q N 1.245 120.943 119.800 -0.169 0.000 2.312 309 Q HA 0.259 4.593 4.340 -0.009 0.000 0.263 309 Q C -0.753 175.127 176.000 -0.201 0.000 0.995 309 Q CA -0.664 55.026 55.803 -0.189 0.000 0.853 309 Q CB 1.453 30.043 28.738 -0.246 0.000 1.300 309 Q HN 0.498 nan 8.270 nan 0.000 0.448 310 E N 4.233 124.335 120.200 -0.164 0.000 2.415 310 E HA 0.086 4.431 4.350 -0.009 0.000 0.263 310 E C -2.068 174.406 176.600 -0.210 0.000 0.995 310 E CA -1.192 55.101 56.400 -0.178 0.000 0.915 310 E CB 0.086 29.713 29.700 -0.121 0.000 0.951 310 E HN 0.367 nan 8.360 nan 0.000 0.449 311 P HA 0.184 nan 4.420 nan 0.000 0.280 311 P C -0.154 176.854 177.300 -0.487 0.000 1.244 311 P CA -0.162 62.750 63.100 -0.314 0.000 0.784 311 P CB 0.647 32.199 31.700 -0.247 0.000 0.913 312 I N 3.361 123.746 120.570 -0.310 0.000 2.588 312 I HA 0.042 4.206 4.170 -0.009 0.000 0.283 312 I C 0.098 176.229 176.117 0.023 0.000 1.119 312 I CA 0.188 61.382 61.300 -0.177 0.000 1.419 312 I CB -0.173 37.786 38.000 -0.068 0.000 1.394 312 I HN 0.260 nan 8.210 nan 0.000 0.562 313 Y N 5.938 126.329 120.300 0.153 0.000 2.409 313 Y HA 0.564 5.108 4.550 -0.010 0.000 0.343 313 Y C 0.006 176.072 175.900 0.278 0.000 0.973 313 Y CA -1.453 56.774 58.100 0.211 0.000 1.064 313 Y CB 1.509 40.033 38.460 0.107 0.000 1.207 313 Y HN 0.311 nan 8.280 nan 0.000 0.452 314 I N 5.246 126.092 120.570 0.460 0.000 2.362 314 I HA 0.373 4.538 4.170 -0.009 0.000 0.289 314 I C -0.866 175.352 176.117 0.168 0.000 0.994 314 I CA -0.586 60.839 61.300 0.210 0.000 1.158 314 I CB 0.970 38.972 38.000 0.004 0.000 1.315 314 I HN 0.347 nan 8.210 nan 0.000 0.451 315 I N 5.758 126.418 120.570 0.151 0.000 2.377 315 I HA 0.460 4.625 4.170 -0.009 0.000 0.293 315 I C 0.486 176.690 176.117 0.145 0.000 0.987 315 I CA -0.095 61.272 61.300 0.112 0.000 1.185 315 I CB 1.872 39.924 38.000 0.087 0.000 1.341 315 I HN 0.573 nan 8.210 nan 0.000 0.455 316 T N 0.780 115.404 114.554 0.116 0.000 2.887 316 T HA 0.468 4.812 4.350 -0.009 0.000 0.292 316 T C -0.367 174.430 174.700 0.161 0.000 1.087 316 T CA -0.973 61.221 62.100 0.157 0.000 1.009 316 T CB 1.389 70.332 68.868 0.125 0.000 1.203 316 T HN 0.638 nan 8.240 nan 0.000 0.518 317 E N 0.625 120.944 120.200 0.200 0.000 2.708 317 E HA -0.046 4.298 4.350 -0.009 0.000 0.260 317 E C -1.230 175.460 176.600 0.149 0.000 0.937 317 E CA -0.061 56.445 56.400 0.178 0.000 0.953 317 E CB 0.143 29.923 29.700 0.134 0.000 0.915 317 E HN 0.586 nan 8.360 nan 0.000 0.487 318 Y N 5.522 125.828 120.300 0.009 0.000 2.316 318 Y HA 0.201 4.745 4.550 -0.009 0.000 0.331 318 Y C -0.493 175.398 175.900 -0.014 0.000 1.083 318 Y CA -0.740 57.348 58.100 -0.020 0.000 1.206 318 Y CB 0.733 39.155 38.460 -0.062 0.000 1.195 318 Y HN 0.414 nan 8.280 nan 0.000 0.497 319 M N 5.667 124.875 119.600 -0.653 0.000 2.072 319 M HA 0.164 4.638 4.480 -0.009 0.000 0.331 319 M C 0.734 176.574 176.300 -0.766 0.000 1.004 319 M CA -0.507 54.481 55.300 -0.519 0.000 0.952 319 M CB 1.165 33.590 32.600 -0.292 0.000 1.511 319 M HN 0.811 nan 8.290 nan 0.000 0.422 320 E N 2.519 122.416 120.200 -0.504 0.000 2.208 320 E HA -0.072 4.272 4.350 -0.009 0.000 0.193 320 E C 0.775 177.252 176.600 -0.204 0.000 0.988 320 E CA 1.494 57.693 56.400 -0.334 0.000 0.828 320 E CB 0.330 29.984 29.700 -0.077 0.000 0.763 320 E HN 0.530 nan 8.360 nan 0.000 0.478 321 N N -0.063 118.498 118.700 -0.231 0.000 2.230 321 N HA 0.158 4.892 4.740 -0.009 0.000 0.202 321 N C 0.390 175.836 175.510 -0.108 0.000 1.119 321 N CA 0.734 53.685 53.050 -0.165 0.000 0.851 321 N CB 0.780 39.005 38.487 -0.437 0.000 0.990 321 N HN 0.264 nan 8.380 nan 0.000 0.497 322 G N 0.803 109.505 108.800 -0.163 0.000 2.564 322 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.273 322 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.273 322 G C -0.093 174.770 174.900 -0.062 0.000 1.242 322 G CA 0.078 45.119 45.100 -0.100 0.000 0.951 322 G HN 0.348 nan 8.290 nan 0.000 0.564 323 S N -0.618 115.078 115.700 -0.006 0.000 2.565 323 S HA 0.378 4.843 4.470 -0.009 0.000 0.276 323 S C 1.548 176.186 174.600 0.063 0.000 1.326 323 S CA 0.324 58.528 58.200 0.008 0.000 1.045 323 S CB 1.107 64.314 63.200 0.011 0.000 0.918 323 S HN 1.523 nan 8.310 nan 0.000 0.505 324 L N 6.751 128.003 121.223 0.049 0.000 2.012 324 L HA -0.018 4.316 4.340 -0.009 0.000 0.210 324 L C 2.445 179.402 176.870 0.145 0.000 1.073 324 L CA 1.919 56.823 54.840 0.107 0.000 0.748 324 L CB -1.046 41.050 42.059 0.062 0.000 0.891 324 L HN 0.671 nan 8.230 nan 0.000 0.431 325 V N -0.214 119.760 119.914 0.099 0.000 2.392 325 V HA -0.317 3.798 4.120 -0.009 0.000 0.249 325 V C 2.158 178.313 176.094 0.101 0.000 1.059 325 V CA 2.398 64.759 62.300 0.102 0.000 1.051 325 V CB -0.454 31.420 31.823 0.086 0.000 0.658 325 V HN 0.564 nan 8.190 nan 0.000 0.455 326 D N -0.834 119.626 120.400 0.099 0.000 2.091 326 D HA -0.137 4.497 4.640 -0.009 0.000 0.199 326 D C 1.864 178.227 176.300 0.106 0.000 0.980 326 D CA 1.463 55.514 54.000 0.086 0.000 0.831 326 D CB -0.472 40.372 40.800 0.075 0.000 0.987 326 D HN 0.512 nan 8.370 nan 0.000 0.460 327 F N 1.809 121.769 119.950 0.016 0.000 2.091 327 F HA -0.176 4.345 4.527 -0.010 0.000 0.299 327 F C 2.093 177.919 175.800 0.043 0.000 1.103 327 F CA 1.196 59.207 58.000 0.018 0.000 1.228 327 F CB -0.400 38.605 39.000 0.008 0.000 0.984 327 F HN -0.112 nan 8.300 nan 0.000 0.477 328 L N -0.207 121.050 121.223 0.056 0.000 2.450 328 L HA -0.206 4.129 4.340 -0.009 0.000 0.224 328 L C 1.896 178.748 176.870 -0.030 0.000 1.149 328 L CA 1.269 56.141 54.840 0.053 0.000 0.816 328 L CB -0.521 41.657 42.059 0.198 0.000 0.932 328 L HN 0.179 nan 8.230 nan 0.000 0.449 329 K N -1.014 119.338 120.400 -0.080 0.000 2.354 329 K HA 0.055 4.369 4.320 -0.009 0.000 0.194 329 K C 0.965 177.475 176.600 -0.150 0.000 1.038 329 K CA 0.127 56.361 56.287 -0.088 0.000 1.052 329 K CB 0.335 32.820 32.500 -0.025 0.000 0.861 329 K HN 0.310 nan 8.250 nan 0.000 0.535 330 T N -0.989 113.425 114.554 -0.233 0.000 2.828 330 T HA 0.117 4.462 4.350 -0.009 0.000 0.290 330 T C -1.995 172.562 174.700 -0.238 0.000 1.019 330 T CA -1.615 60.353 62.100 -0.219 0.000 1.031 330 T CB 0.986 69.709 68.868 -0.242 0.000 1.001 330 T HN -0.260 nan 8.240 nan 0.000 0.531 331 P HA -0.147 nan 4.420 nan 0.000 0.216 331 P C 1.773 178.980 177.300 -0.155 0.000 1.154 331 P CA 1.422 64.443 63.100 -0.132 0.000 0.865 331 P CB -0.176 31.477 31.700 -0.078 0.000 0.789 332 S N -0.738 114.852 115.700 -0.183 0.000 2.355 332 S HA -0.074 4.391 4.470 -0.009 0.000 0.222 332 S C 2.275 176.706 174.600 -0.282 0.000 1.031 332 S CA 1.428 59.534 58.200 -0.158 0.000 0.993 332 S CB -1.628 61.548 63.200 -0.040 0.000 0.859 332 S HN 0.274 nan 8.310 nan 0.000 0.453 333 G N 2.193 110.600 108.800 -0.655 0.000 2.446 333 G HA2 -0.179 3.775 3.960 -0.009 0.000 0.217 333 G HA3 -0.179 3.775 3.960 -0.009 0.000 0.217 333 G C 1.327 176.092 174.900 -0.225 0.000 1.168 333 G CA 0.858 45.584 45.100 -0.622 0.000 0.771 333 G HN 0.498 nan 8.290 nan 0.000 0.551 334 I N 0.286 120.676 120.570 -0.299 0.000 2.335 334 I HA -0.176 3.989 4.170 -0.009 0.000 0.251 334 I C 2.548 178.540 176.117 -0.208 0.000 1.129 334 I CA 1.222 62.304 61.300 -0.364 0.000 1.402 334 I CB -0.103 37.724 38.000 -0.288 0.000 1.069 334 I HN 0.141 nan 8.210 nan 0.000 0.424 335 K N 0.640 120.977 120.400 -0.106 0.000 2.459 335 K HA 0.121 4.435 4.320 -0.009 0.000 0.193 335 K C 0.446 177.066 176.600 0.033 0.000 1.030 335 K CA 0.120 56.387 56.287 -0.033 0.000 1.026 335 K CB 0.042 32.529 32.500 -0.021 0.000 0.809 335 K HN 0.276 nan 8.250 nan 0.000 0.504 336 L N 2.915 124.187 121.223 0.080 0.000 2.513 336 L HA -0.021 4.314 4.340 -0.009 0.000 0.272 336 L C 0.916 177.865 176.870 0.131 0.000 1.187 336 L CA -0.113 54.805 54.840 0.131 0.000 0.895 336 L CB -0.122 42.044 42.059 0.180 0.000 1.147 336 L HN 0.213 nan 8.230 nan 0.000 0.483 337 T N -0.341 114.274 114.554 0.102 0.000 2.860 337 T HA 0.062 4.406 4.350 -0.009 0.000 0.299 337 T C 1.163 175.917 174.700 0.089 0.000 1.045 337 T CA -0.723 61.431 62.100 0.090 0.000 1.071 337 T CB 1.247 70.165 68.868 0.083 0.000 0.985 337 T HN 0.483 nan 8.240 nan 0.000 0.537 338 I N 1.467 122.080 120.570 0.072 0.000 2.315 338 I HA -0.195 3.970 4.170 -0.009 0.000 0.251 338 I C 2.249 178.420 176.117 0.091 0.000 1.125 338 I CA 1.355 62.688 61.300 0.056 0.000 1.392 338 I CB -0.897 37.123 38.000 0.034 0.000 1.065 338 I HN 0.872 nan 8.210 nan 0.000 0.424 339 N N 0.536 119.310 118.700 0.123 0.000 2.084 339 N HA -0.287 4.448 4.740 -0.009 0.000 0.190 339 N C 2.003 177.654 175.510 0.235 0.000 1.030 339 N CA 1.621 54.800 53.050 0.216 0.000 0.849 339 N CB -0.104 38.507 38.487 0.206 0.000 1.012 339 N HN 0.227 nan 8.380 nan 0.000 0.423 340 K N 1.310 121.800 120.400 0.150 0.000 2.148 340 K HA 0.050 4.364 4.320 -0.009 0.000 0.204 340 K C 2.225 178.837 176.600 0.020 0.000 1.050 340 K CA 0.699 57.030 56.287 0.074 0.000 0.942 340 K CB -0.418 32.137 32.500 0.092 0.000 0.724 340 K HN 0.231 nan 8.250 nan 0.000 0.446 341 L N 0.162 121.411 121.223 0.044 0.000 2.012 341 L HA -0.205 4.130 4.340 -0.009 0.000 0.210 341 L C 2.247 179.119 176.870 0.003 0.000 1.073 341 L CA 1.372 56.218 54.840 0.010 0.000 0.748 341 L CB -0.510 41.537 42.059 -0.020 0.000 0.891 341 L HN 0.161 nan 8.230 nan 0.000 0.431 342 L N -0.589 120.663 121.223 0.047 0.000 2.141 342 L HA -0.201 4.134 4.340 -0.009 0.000 0.209 342 L C 2.308 179.148 176.870 -0.050 0.000 1.094 342 L CA 0.944 55.830 54.840 0.076 0.000 0.763 342 L CB -0.621 41.566 42.059 0.214 0.000 0.908 342 L HN 0.287 nan 8.230 nan 0.000 0.437 343 D N 0.673 120.921 120.400 -0.254 0.000 2.103 343 D HA -0.255 4.379 4.640 -0.009 0.000 0.190 343 D C 2.248 178.367 176.300 -0.302 0.000 0.997 343 D CA 1.879 55.492 54.000 -0.645 0.000 0.833 343 D CB -0.055 40.228 40.800 -0.862 0.000 0.961 343 D HN 0.186 nan 8.370 nan 0.000 0.447 344 M N -0.019 119.483 119.600 -0.164 0.000 2.149 344 M HA -0.128 4.346 4.480 -0.009 0.000 0.261 344 M C 2.359 178.645 176.300 -0.024 0.000 1.064 344 M CA 1.634 56.885 55.300 -0.081 0.000 1.102 344 M CB -0.231 32.347 32.600 -0.036 0.000 1.369 344 M HN 0.135 nan 8.290 nan 0.000 0.408 345 A N 0.321 123.140 122.820 -0.000 0.000 1.902 345 A HA -0.081 4.233 4.320 -0.009 0.000 0.217 345 A C 2.355 180.036 177.584 0.163 0.000 1.181 345 A CA 1.952 54.041 52.037 0.088 0.000 0.623 345 A CB -0.916 18.119 19.000 0.058 0.000 0.818 345 A HN 0.506 nan 8.150 nan 0.000 0.443 346 A N -0.627 122.220 122.820 0.045 0.000 1.898 346 A HA -0.199 4.115 4.320 -0.009 0.000 0.216 346 A C 2.107 179.685 177.584 -0.011 0.000 1.181 346 A CA 1.589 53.633 52.037 0.013 0.000 0.620 346 A CB -0.631 18.342 19.000 -0.044 0.000 0.819 346 A HN 0.651 nan 8.150 nan 0.000 0.442 347 Q N -0.414 119.362 119.800 -0.041 0.000 2.077 347 Q HA -0.202 4.132 4.340 -0.009 0.000 0.206 347 Q C 2.036 178.023 176.000 -0.022 0.000 0.989 347 Q CA 1.845 57.625 55.803 -0.038 0.000 0.853 347 Q CB -0.473 28.231 28.738 -0.056 0.000 0.907 347 Q HN 0.757 nan 8.270 nan 0.000 0.418 348 I N 0.596 121.181 120.570 0.025 0.000 2.286 348 I HA -0.265 3.899 4.170 -0.009 0.000 0.248 348 I C 2.413 178.487 176.117 -0.072 0.000 1.115 348 I CA 1.001 62.327 61.300 0.042 0.000 1.392 348 I CB -0.386 37.738 38.000 0.206 0.000 1.065 348 I HN 0.161 nan 8.210 nan 0.000 0.418 349 A N 0.154 122.931 122.820 -0.073 0.000 1.930 349 A HA -0.229 4.086 4.320 -0.009 0.000 0.217 349 A C 2.340 179.796 177.584 -0.214 0.000 1.175 349 A CA 1.637 53.495 52.037 -0.299 0.000 0.627 349 A CB -0.566 18.314 19.000 -0.200 0.000 0.815 349 A HN 0.492 nan 8.150 nan 0.000 0.443 350 E N -0.290 119.839 120.200 -0.118 0.000 2.077 350 E HA -0.131 4.214 4.350 -0.009 0.000 0.193 350 E C 2.038 178.543 176.600 -0.159 0.000 0.989 350 E CA 1.114 57.459 56.400 -0.092 0.000 0.800 350 E CB -0.419 29.260 29.700 -0.035 0.000 0.746 350 E HN 0.499 nan 8.360 nan 0.000 0.452 351 G N 0.965 109.661 108.800 -0.173 0.000 2.421 351 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.216 351 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.216 351 G C 1.509 176.268 174.900 -0.234 0.000 1.171 351 G CA 0.864 45.844 45.100 -0.200 0.000 0.775 351 G HN 0.178 nan 8.290 nan 0.000 0.543 352 M N 1.245 120.594 119.600 -0.418 0.000 2.213 352 M HA 0.088 4.563 4.480 -0.009 0.000 0.263 352 M C 2.906 178.911 176.300 -0.492 0.000 1.062 352 M CA 0.937 55.807 55.300 -0.717 0.000 1.105 352 M CB -1.131 30.413 32.600 -1.761 0.000 1.385 352 M HN 0.325 nan 8.290 nan 0.000 0.417 353 A N -0.724 121.935 122.820 -0.268 0.000 2.015 353 A HA -0.168 4.146 4.320 -0.009 0.000 0.219 353 A C 2.056 179.628 177.584 -0.021 0.000 1.163 353 A CA 0.998 53.010 52.037 -0.042 0.000 0.646 353 A CB -0.887 18.119 19.000 0.009 0.000 0.806 353 A HN 0.421 nan 8.150 nan 0.000 0.448 354 F N 0.581 120.389 119.950 -0.238 0.000 2.128 354 F HA -0.066 4.455 4.527 -0.009 0.000 0.295 354 F C 1.898 177.623 175.800 -0.125 0.000 1.100 354 F CA 1.333 59.192 58.000 -0.235 0.000 1.260 354 F CB -0.257 38.427 39.000 -0.527 0.000 1.009 354 F HN 0.166 nan 8.300 nan 0.000 0.476 355 I N 0.369 120.822 120.570 -0.195 0.000 2.179 355 I HA -0.308 3.856 4.170 -0.009 0.000 0.242 355 I C 2.507 178.570 176.117 -0.091 0.000 1.088 355 I CA 1.880 63.074 61.300 -0.177 0.000 1.357 355 I CB -0.645 37.339 38.000 -0.028 0.000 1.051 355 I HN 0.260 nan 8.210 nan 0.000 0.409 356 E N 1.315 121.492 120.200 -0.040 0.000 2.070 356 E HA -0.335 4.009 4.350 -0.009 0.000 0.197 356 E C 1.953 178.545 176.600 -0.012 0.000 1.004 356 E CA 2.120 58.546 56.400 0.043 0.000 0.805 356 E CB -0.019 29.764 29.700 0.138 0.000 0.744 356 E HN 0.583 nan 8.360 nan 0.000 0.451 357 E N 0.181 120.336 120.200 -0.075 0.000 2.204 357 E HA -0.149 4.195 4.350 -0.009 0.000 0.194 357 E C 1.636 178.165 176.600 -0.120 0.000 0.989 357 E CA 0.915 57.268 56.400 -0.079 0.000 0.824 357 E CB -0.059 29.612 29.700 -0.049 0.000 0.756 357 E HN 0.082 nan 8.360 nan 0.000 0.477 358 R N 0.704 121.075 120.500 -0.215 0.000 2.313 358 R HA 0.115 4.449 4.340 -0.009 0.000 0.199 358 R C 0.041 176.376 176.300 0.058 0.000 0.958 358 R CA 0.444 56.472 56.100 -0.119 0.000 1.047 358 R CB -0.928 29.210 30.300 -0.270 0.000 0.955 358 R HN 0.217 nan 8.270 nan 0.000 0.481 359 N N -0.202 118.501 118.700 0.004 0.000 2.754 359 N HA -0.213 4.521 4.740 -0.009 0.000 0.248 359 N C -1.153 174.275 175.510 -0.138 0.000 1.093 359 N CA 0.862 53.880 53.050 -0.054 0.000 0.699 359 N CB -1.495 36.926 38.487 -0.110 0.000 1.016 359 N HN 0.260 nan 8.380 nan 0.000 0.552 360 Y N 0.074 120.333 120.300 -0.069 0.000 2.568 360 Y HA 0.729 5.273 4.550 -0.009 0.000 0.327 360 Y C 1.301 177.212 175.900 0.018 0.000 1.163 360 Y CA -0.939 57.140 58.100 -0.034 0.000 1.219 360 Y CB 1.171 39.602 38.460 -0.048 0.000 1.308 360 Y HN 0.079 nan 8.280 nan 0.000 0.503 361 I N -2.171 118.523 120.570 0.207 0.000 3.042 361 I HA 0.439 4.604 4.170 -0.009 0.000 0.310 361 I C -0.112 176.125 176.117 0.200 0.000 1.117 361 I CA -0.782 60.633 61.300 0.192 0.000 1.003 361 I CB 2.635 40.725 38.000 0.151 0.000 1.228 361 I HN 0.656 nan 8.210 nan 0.000 0.443 362 H N 2.402 121.540 119.070 0.113 0.000 2.430 362 H HA 0.316 4.867 4.556 -0.010 0.000 0.297 362 H C 0.679 176.019 175.328 0.021 0.000 1.016 362 H CA 0.974 57.065 56.048 0.073 0.000 1.294 362 H CB 0.791 30.577 29.762 0.041 0.000 1.465 362 H HN 0.797 nan 8.280 nan 0.000 0.547 363 R N -0.483 120.137 120.500 0.199 0.000 3.785 363 R HA -0.163 4.172 4.340 -0.009 0.000 0.476 363 R C -0.438 175.954 176.300 0.152 0.000 0.905 363 R CA 1.351 57.492 56.100 0.069 0.000 1.412 363 R CB -1.450 28.642 30.300 -0.346 0.000 2.077 363 R HN 0.299 nan 8.270 nan 0.000 0.504 364 D N 0.345 120.927 120.400 0.304 0.000 2.760 364 D HA 0.149 4.783 4.640 -0.009 0.000 0.314 364 D C -0.915 175.548 176.300 0.272 0.000 1.464 364 D CA -0.367 53.780 54.000 0.245 0.000 0.797 364 D CB 0.365 41.231 40.800 0.110 0.000 1.149 364 D HN 0.031 nan 8.370 nan 0.000 0.455 365 L N 2.517 123.904 121.223 0.274 0.000 2.361 365 L HA 0.436 4.770 4.340 -0.009 0.000 0.278 365 L C -0.110 176.858 176.870 0.163 0.000 1.113 365 L CA 0.569 55.452 54.840 0.072 0.000 0.849 365 L CB -0.100 42.023 42.059 0.108 0.000 1.155 365 L HN 0.246 nan 8.230 nan 0.000 0.452 366 R N 3.622 124.158 120.500 0.061 0.000 2.825 366 R HA 0.521 4.856 4.340 -0.009 0.000 0.274 366 R C -0.224 176.095 176.300 0.032 0.000 1.026 366 R CA -0.311 55.834 56.100 0.074 0.000 0.867 366 R CB 0.165 30.238 30.300 -0.377 0.000 1.268 366 R HN 0.412 nan 8.270 nan 0.000 0.491 367 A N 1.244 124.133 122.820 0.116 0.000 2.024 367 A HA -0.049 4.265 4.320 -0.009 0.000 0.220 367 A C 2.093 179.688 177.584 0.019 0.000 1.164 367 A CA 1.955 54.036 52.037 0.074 0.000 0.643 367 A CB -0.687 18.384 19.000 0.119 0.000 0.806 367 A HN 0.868 nan 8.150 nan 0.000 0.451 368 A N -0.041 122.764 122.820 -0.025 0.000 2.070 368 A HA -0.111 4.203 4.320 -0.009 0.000 0.220 368 A C 1.419 178.971 177.584 -0.054 0.000 1.159 368 A CA 1.444 53.454 52.037 -0.044 0.000 0.656 368 A CB -0.334 18.611 19.000 -0.092 0.000 0.800 368 A HN 0.498 nan 8.150 nan 0.000 0.453 369 N N -0.061 118.596 118.700 -0.071 0.000 2.251 369 N HA 0.197 4.931 4.740 -0.009 0.000 0.217 369 N C -0.625 174.820 175.510 -0.109 0.000 1.124 369 N CA 0.134 53.133 53.050 -0.085 0.000 0.843 369 N CB 0.546 38.991 38.487 -0.071 0.000 1.024 369 N HN 0.254 nan 8.380 nan 0.000 0.501 370 I N 1.550 122.077 120.570 -0.071 0.000 2.404 370 I HA 0.359 4.524 4.170 -0.009 0.000 0.293 370 I C 0.195 176.277 176.117 -0.059 0.000 0.992 370 I CA -0.592 60.668 61.300 -0.067 0.000 1.149 370 I CB 1.444 39.424 38.000 -0.034 0.000 1.315 370 I HN -0.211 nan 8.210 nan 0.000 0.446 371 L N 5.962 127.141 121.223 -0.075 0.000 2.331 371 L HA 0.684 5.018 4.340 -0.009 0.000 0.275 371 L C -0.425 176.368 176.870 -0.128 0.000 1.022 371 L CA -1.031 53.752 54.840 -0.094 0.000 0.812 371 L CB 2.175 44.177 42.059 -0.095 0.000 1.257 371 L HN 0.198 nan 8.230 nan 0.000 0.435 372 V N 0.490 120.290 119.914 -0.189 0.000 2.555 372 V HA 0.440 4.555 4.120 -0.009 0.000 0.302 372 V C 0.176 176.095 176.094 -0.292 0.000 1.038 372 V CA -0.617 61.515 62.300 -0.281 0.000 0.887 372 V CB 1.782 33.310 31.823 -0.492 0.000 0.991 372 V HN 0.934 nan 8.190 nan 0.000 0.434 373 S N 1.614 117.165 115.700 -0.248 0.000 2.693 373 S HA 0.237 4.702 4.470 -0.009 0.000 0.276 373 S C 0.953 175.435 174.600 -0.197 0.000 1.192 373 S CA -0.034 58.048 58.200 -0.196 0.000 0.994 373 S CB 1.210 64.334 63.200 -0.126 0.000 1.012 373 S HN 0.876 nan 8.310 nan 0.000 0.550 374 D N 0.180 120.506 120.400 -0.123 0.000 2.311 374 D HA -0.156 4.478 4.640 -0.009 0.000 0.212 374 D C 1.338 177.604 176.300 -0.057 0.000 0.972 374 D CA 1.595 55.551 54.000 -0.072 0.000 0.887 374 D CB -0.930 39.861 40.800 -0.014 0.000 0.915 374 D HN 0.692 nan 8.370 nan 0.000 0.497 375 T N -1.691 112.824 114.554 -0.065 0.000 3.206 375 T HA 0.319 4.664 4.350 -0.009 0.000 0.253 375 T C 1.185 175.847 174.700 -0.064 0.000 1.042 375 T CA -0.517 61.557 62.100 -0.043 0.000 0.931 375 T CB -0.792 68.060 68.868 -0.027 0.000 1.029 375 T HN 0.260 nan 8.240 nan 0.000 0.564 376 L N 0.300 121.447 121.223 -0.126 0.000 3.597 376 L HA -0.161 4.173 4.340 -0.009 0.000 0.440 376 L C 0.324 177.114 176.870 -0.134 0.000 1.277 376 L CA -0.010 54.731 54.840 -0.165 0.000 0.852 376 L CB -2.660 39.367 42.059 -0.054 0.000 1.708 376 L HN 0.490 nan 8.230 nan 0.000 0.885 377 S N -0.793 114.821 115.700 -0.143 0.000 2.549 377 S HA 0.719 5.184 4.470 -0.009 0.000 0.297 377 S C -0.083 174.444 174.600 -0.122 0.000 1.115 377 S CA -0.414 57.721 58.200 -0.109 0.000 1.059 377 S CB 1.617 64.767 63.200 -0.083 0.000 1.046 377 S HN 0.356 nan 8.310 nan 0.000 0.506 378 C N 3.893 123.138 119.300 -0.091 0.000 2.456 378 C HA 0.710 5.164 4.460 -0.009 0.000 0.325 378 C C -0.395 174.563 174.990 -0.052 0.000 1.217 378 C CA -0.869 58.101 59.018 -0.079 0.000 1.687 378 C CB 0.840 28.544 27.740 -0.059 0.000 2.270 378 C HN 0.844 nan 8.230 nan 0.000 0.499 379 K N 2.599 122.969 120.400 -0.049 0.000 2.469 379 K HA 0.585 4.900 4.320 -0.009 0.000 0.254 379 K C -1.048 175.534 176.600 -0.030 0.000 0.939 379 K CA -0.640 55.636 56.287 -0.019 0.000 0.812 379 K CB 1.801 34.301 32.500 0.001 0.000 1.301 379 K HN 0.416 nan 8.250 nan 0.000 0.433 380 I N 1.727 122.290 120.570 -0.012 0.000 2.575 380 I HA 0.342 4.506 4.170 -0.009 0.000 0.285 380 I C 0.506 176.564 176.117 -0.099 0.000 1.085 380 I CA 0.067 61.313 61.300 -0.090 0.000 1.403 380 I CB 0.599 38.548 38.000 -0.084 0.000 1.409 380 I HN 0.795 nan 8.210 nan 0.000 0.557 381 A N 3.861 126.502 122.820 -0.299 0.000 2.504 381 A HA 0.554 4.869 4.320 -0.009 0.000 0.285 381 A C -0.487 176.734 177.584 -0.604 0.000 1.261 381 A CA -0.480 51.337 52.037 -0.367 0.000 0.741 381 A CB 1.079 20.009 19.000 -0.116 0.000 1.327 381 A HN 0.783 nan 8.150 nan 0.000 0.441 382 D N -0.889 119.267 120.400 -0.407 0.000 3.133 382 D HA -0.129 4.506 4.640 -0.009 0.000 0.239 382 D C -0.665 175.363 176.300 -0.453 0.000 1.136 382 D CA 0.735 54.576 54.000 -0.265 0.000 0.898 382 D CB -0.780 39.943 40.800 -0.128 0.000 0.959 382 D HN 0.457 nan 8.370 nan 0.000 0.415 383 F N -0.396 119.486 119.950 -0.114 0.000 2.664 383 F HA 0.224 4.745 4.527 -0.010 0.000 0.301 383 F C 2.376 178.041 175.800 -0.226 0.000 1.126 383 F CA 0.145 58.002 58.000 -0.239 0.000 1.373 383 F CB 0.308 39.210 39.000 -0.163 0.000 1.042 383 F HN 0.288 nan 8.300 nan 0.000 0.535 384 G N 0.664 109.414 108.800 -0.084 0.000 2.503 384 G HA2 -0.239 3.715 3.960 -0.009 0.000 0.221 384 G HA3 -0.239 3.715 3.960 -0.009 0.000 0.221 384 G C 1.489 176.325 174.900 -0.106 0.000 1.131 384 G CA 0.920 45.963 45.100 -0.095 0.000 0.756 384 G HN 0.447 nan 8.290 nan 0.000 0.572 385 L N 0.312 121.445 121.223 -0.151 0.000 2.640 385 L HA 0.400 4.734 4.340 -0.009 0.000 0.230 385 L C 1.640 178.411 176.870 -0.164 0.000 1.123 385 L CA -0.366 54.385 54.840 -0.149 0.000 0.900 385 L CB 0.138 42.111 42.059 -0.144 0.000 1.146 385 L HN 0.225 nan 8.230 nan 0.000 0.484 386 A N 1.104 123.836 122.820 -0.147 0.000 2.483 386 A HA 0.455 4.769 4.320 -0.009 0.000 0.238 386 A C -0.017 177.586 177.584 0.033 0.000 1.070 386 A CA 0.253 52.265 52.037 -0.041 0.000 0.770 386 A CB 0.217 19.261 19.000 0.074 0.000 1.008 386 A HN 0.192 nan 8.150 nan 0.000 0.497 387 R N 0.664 121.210 120.500 0.077 0.000 2.651 387 R HA 0.371 4.706 4.340 -0.009 0.000 0.278 387 R C -1.407 174.833 176.300 -0.101 0.000 1.010 387 R CA -0.969 55.136 56.100 0.008 0.000 0.896 387 R CB 1.345 31.610 30.300 -0.058 0.000 1.211 387 R HN 0.666 nan 8.270 nan 0.000 0.456 388 L N 2.397 123.420 121.223 -0.332 0.000 2.416 388 L HA 0.339 4.673 4.340 -0.009 0.000 0.272 388 L C -0.486 176.169 176.870 -0.359 0.000 1.161 388 L CA 0.013 54.404 54.840 -0.748 0.000 0.845 388 L CB 0.314 41.962 42.059 -0.685 0.000 1.119 388 L HN 0.495 nan 8.230 nan 0.000 0.464 389 I N 4.944 125.320 120.570 -0.323 0.000 2.359 389 I HA 0.283 4.448 4.170 -0.009 0.000 0.284 389 I C 0.934 176.969 176.117 -0.136 0.000 1.018 389 I CA 0.069 61.274 61.300 -0.158 0.000 1.173 389 I CB 1.203 39.151 38.000 -0.086 0.000 1.326 389 I HN 0.746 nan 8.210 nan 0.000 0.462 390 E N 4.052 124.190 120.200 -0.104 0.000 2.021 390 E HA -0.030 4.314 4.350 -0.009 0.000 0.189 390 E C -0.184 176.384 176.600 -0.053 0.000 0.980 390 E CA 0.936 57.288 56.400 -0.080 0.000 0.803 390 E CB 0.164 29.826 29.700 -0.065 0.000 0.766 390 E HN 0.502 nan 8.360 nan 0.000 0.449 391 D N 0.811 121.188 120.400 -0.038 0.000 3.088 391 D HA 0.123 4.757 4.640 -0.009 0.000 0.310 391 D C 0.025 176.317 176.300 -0.013 0.000 1.351 391 D CA -0.204 53.782 54.000 -0.023 0.000 0.921 391 D CB 0.255 41.044 40.800 -0.017 0.000 1.045 391 D HN 0.053 nan 8.370 nan 0.000 0.504 392 N N 0.895 119.587 118.700 -0.014 0.000 2.887 392 N HA -0.261 4.474 4.740 -0.009 0.000 0.219 392 N C 0.029 175.548 175.510 0.016 0.000 0.855 392 N CA 2.020 55.071 53.050 0.001 0.000 1.164 392 N CB -0.131 38.358 38.487 0.003 0.000 0.969 392 N HN 0.514 nan 8.380 nan 0.000 0.610 396 A N 2.751 125.715 122.820 0.240 0.000 2.239 396 A HA 0.846 5.160 4.320 -0.009 0.000 0.303 396 A C 0.326 178.016 177.584 0.177 0.000 1.114 396 A CA -0.816 51.357 52.037 0.226 0.000 0.871 396 A CB 0.567 19.804 19.000 0.395 0.000 1.201 396 A HN 0.793 nan 8.150 nan 0.000 0.506 397 R N 0.141 120.724 120.500 0.138 0.000 2.643 397 R HA 0.117 4.452 4.340 -0.009 0.000 0.270 397 R C -0.240 176.125 176.300 0.108 0.000 1.061 397 R CA -0.450 55.706 56.100 0.093 0.000 1.107 397 R CB 0.436 30.769 30.300 0.055 0.000 0.999 397 R HN 0.644 nan 8.270 nan 0.000 0.460 398 E N 1.122 121.372 120.200 0.083 0.000 2.511 398 E HA -0.011 4.334 4.350 -0.009 0.000 0.196 398 E C 1.025 177.658 176.600 0.054 0.000 1.066 398 E CA 0.357 56.806 56.400 0.081 0.000 0.871 398 E CB 0.231 29.972 29.700 0.069 0.000 0.863 398 E HN 0.845 nan 8.360 nan 0.000 0.520 399 G N -0.013 108.808 108.800 0.036 0.000 3.805 399 G HA2 0.420 4.374 3.960 -0.009 0.000 0.290 399 G HA3 0.420 4.374 3.960 -0.009 0.000 0.290 399 G C 0.095 174.978 174.900 -0.027 0.000 1.077 399 G CA 0.210 45.314 45.100 0.008 0.000 0.852 399 G HN 0.167 nan 8.290 nan 0.000 0.531 400 A N 0.737 123.536 122.820 -0.035 0.000 2.325 400 A HA 0.828 5.143 4.320 -0.009 0.000 0.333 400 A C -0.260 177.107 177.584 -0.361 0.000 1.155 400 A CA -0.622 51.308 52.037 -0.178 0.000 0.814 400 A CB 1.595 20.525 19.000 -0.117 0.000 1.206 400 A HN 0.088 nan 8.150 nan 0.000 0.482 401 K N 1.007 121.052 120.400 -0.592 0.000 2.259 401 K HA 0.697 5.012 4.320 -0.009 0.000 0.252 401 K C -1.657 174.446 176.600 -0.829 0.000 0.936 401 K CA -0.058 55.927 56.287 -0.504 0.000 0.810 401 K CB 1.702 34.077 32.500 -0.208 0.000 1.143 401 K HN 0.586 nan 8.250 nan 0.000 0.427 402 F N 0.895 120.909 119.950 0.106 0.000 2.588 402 F HA 0.325 4.844 4.527 -0.013 0.000 0.310 402 F C -2.015 173.867 175.800 0.138 0.000 1.082 402 F CA -2.346 55.737 58.000 0.138 0.000 0.929 402 F CB 1.432 40.565 39.000 0.222 0.000 1.254 402 F HN 0.246 nan 8.300 nan 0.000 0.455 403 P HA 0.129 nan 4.420 nan 0.000 0.260 403 P C 0.760 178.282 177.300 0.370 0.000 1.185 403 P CA 0.487 63.786 63.100 0.332 0.000 0.763 403 P CB 0.469 32.372 31.700 0.338 0.000 0.776 404 I N 2.415 123.143 120.570 0.263 0.000 2.493 404 I HA -0.211 3.954 4.170 -0.009 0.000 0.254 404 I C 1.906 178.108 176.117 0.143 0.000 1.160 404 I CA 1.383 62.776 61.300 0.155 0.000 1.445 404 I CB -0.100 37.933 38.000 0.056 0.000 1.086 404 I HN 0.343 nan 8.210 nan 0.000 0.433 405 K N -0.408 120.130 120.400 0.229 0.000 2.305 405 K HA -0.065 4.249 4.320 -0.009 0.000 0.199 405 K C 1.636 178.321 176.600 0.142 0.000 1.047 405 K CA 0.877 57.216 56.287 0.087 0.000 0.976 405 K CB 0.097 32.543 32.500 -0.090 0.000 0.765 405 K HN 0.341 nan 8.250 nan 0.000 0.474 406 W N 0.608 122.066 121.300 0.264 0.000 3.107 406 W HA 0.152 4.805 4.660 -0.011 0.000 0.293 406 W C -0.108 176.618 176.519 0.344 0.000 1.239 406 W CA 0.012 57.548 57.345 0.318 0.000 1.653 406 W CB 0.534 30.147 29.460 0.255 0.000 1.068 406 W HN -0.183 nan 8.180 nan 0.000 0.615 407 T N 1.348 116.148 114.554 0.411 0.000 2.795 407 T HA 0.511 4.856 4.350 -0.009 0.000 0.282 407 T C 0.253 174.830 174.700 -0.204 0.000 0.980 407 T CA -0.378 61.825 62.100 0.173 0.000 1.012 407 T CB 1.990 70.956 68.868 0.164 0.000 0.936 407 T HN -0.045 nan 8.240 nan 0.000 0.457 408 A N 5.195 127.752 122.820 -0.439 0.000 2.498 408 A HA 0.334 4.648 4.320 -0.009 0.000 0.239 408 A C -1.129 175.967 177.584 -0.814 0.000 1.068 408 A CA -1.028 50.393 52.037 -1.027 0.000 0.766 408 A CB -0.179 18.455 19.000 -0.609 0.000 1.003 408 A HN 0.535 nan 8.150 nan 0.000 0.497 409 P HA -0.266 nan 4.420 nan 0.000 0.216 409 P C 1.470 178.417 177.300 -0.588 0.000 1.157 409 P CA 1.871 64.600 63.100 -0.620 0.000 0.880 409 P CB 0.067 31.431 31.700 -0.560 0.000 0.791 410 E N 0.092 119.953 120.200 -0.565 0.000 2.110 410 E HA -0.180 4.164 4.350 -0.009 0.000 0.193 410 E C 1.912 178.184 176.600 -0.547 0.000 0.988 410 E CA 1.785 57.851 56.400 -0.558 0.000 0.804 410 E CB -1.189 28.361 29.700 -0.251 0.000 0.745 410 E HN 0.162 nan 8.360 nan 0.000 0.458 411 A N 1.640 124.082 122.820 -0.630 0.000 1.898 411 A HA -0.037 4.277 4.320 -0.009 0.000 0.216 411 A C 2.418 179.696 177.584 -0.511 0.000 1.181 411 A CA 1.270 52.770 52.037 -0.895 0.000 0.620 411 A CB -0.610 17.433 19.000 -1.594 0.000 0.819 411 A HN 0.251 nan 8.150 nan 0.000 0.442 412 I N -0.020 120.324 120.570 -0.376 0.000 2.202 412 I HA -0.235 3.929 4.170 -0.009 0.000 0.242 412 I C 2.147 178.164 176.117 -0.168 0.000 1.091 412 I CA 1.191 62.402 61.300 -0.148 0.000 1.368 412 I CB -0.343 37.564 38.000 -0.155 0.000 1.058 412 I HN 0.291 nan 8.210 nan 0.000 0.410 413 N N -0.077 118.400 118.700 -0.372 0.000 2.207 413 N HA -0.119 4.615 4.740 -0.009 0.000 0.182 413 N C 1.286 176.659 175.510 -0.229 0.000 1.020 413 N CA 1.443 54.238 53.050 -0.425 0.000 0.858 413 N CB -0.050 37.953 38.487 -0.806 0.000 0.991 413 N HN 0.365 nan 8.380 nan 0.000 0.427 414 Y N -1.417 118.838 120.300 -0.074 0.000 2.453 414 Y HA 0.415 4.963 4.550 -0.004 0.000 0.247 414 Y C 1.593 177.487 175.900 -0.011 0.000 1.124 414 Y CA -0.389 57.686 58.100 -0.043 0.000 1.243 414 Y CB -0.118 38.307 38.460 -0.059 0.000 1.213 414 Y HN 0.023 nan 8.280 nan 0.000 0.523 415 G N 1.220 110.065 108.800 0.075 0.000 2.155 415 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.257 415 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.257 415 G C 0.306 175.285 174.900 0.131 0.000 0.983 415 G CA 0.588 45.783 45.100 0.159 0.000 0.676 415 G HN 0.508 nan 8.290 nan 0.000 0.528 416 T N -1.118 113.427 114.554 -0.014 0.000 2.728 416 T HA 0.688 5.033 4.350 -0.009 0.000 0.296 416 T C -0.171 174.422 174.700 -0.178 0.000 0.940 416 T CA -0.713 61.395 62.100 0.013 0.000 1.013 416 T CB 1.111 70.018 68.868 0.065 0.000 0.912 416 T HN 0.243 nan 8.240 nan 0.000 0.484 417 F N 1.772 121.702 119.950 -0.033 0.000 2.458 417 F HA 0.730 5.252 4.527 -0.009 0.000 0.330 417 F C 0.977 176.772 175.800 -0.008 0.000 1.082 417 F CA -0.504 57.466 58.000 -0.049 0.000 0.995 417 F CB 2.680 41.629 39.000 -0.084 0.000 1.170 417 F HN 0.652 nan 8.300 nan 0.000 0.478 418 T N 2.176 116.840 114.554 0.182 0.000 2.792 418 T HA 0.198 4.543 4.350 -0.009 0.000 0.303 418 T C 0.479 175.277 174.700 0.164 0.000 1.310 418 T CA -0.475 61.702 62.100 0.129 0.000 1.007 418 T CB 1.764 70.675 68.868 0.071 0.000 1.335 418 T HN 0.458 nan 8.240 nan 0.000 0.504 419 I N 1.505 122.163 120.570 0.147 0.000 2.567 419 I HA -0.042 4.122 4.170 -0.009 0.000 0.257 419 I C 1.876 178.101 176.117 0.181 0.000 1.184 419 I CA 1.647 63.068 61.300 0.201 0.000 1.451 419 I CB -0.106 38.003 38.000 0.181 0.000 1.089 419 I HN 0.356 nan 8.210 nan 0.000 0.441 420 K N -0.073 120.392 120.400 0.107 0.000 2.365 420 K HA 0.100 4.414 4.320 -0.009 0.000 0.199 420 K C 2.079 178.765 176.600 0.143 0.000 1.045 420 K CA 0.893 57.224 56.287 0.074 0.000 0.962 420 K CB -0.338 32.192 32.500 0.049 0.000 0.759 420 K HN 0.318 nan 8.250 nan 0.000 0.469 421 S N 1.565 117.356 115.700 0.151 0.000 2.406 421 S HA -0.082 4.383 4.470 -0.009 0.000 0.228 421 S C 1.280 176.065 174.600 0.308 0.000 1.020 421 S CA 0.992 59.286 58.200 0.157 0.000 0.965 421 S CB -0.053 63.171 63.200 0.040 0.000 0.798 421 S HN 0.253 nan 8.310 nan 0.000 0.488 422 D N 1.393 122.004 120.400 0.352 0.000 2.144 422 D HA -0.015 4.619 4.640 -0.009 0.000 0.200 422 D C 2.013 178.629 176.300 0.527 0.000 0.978 422 D CA 0.559 54.842 54.000 0.472 0.000 0.833 422 D CB -0.442 40.678 40.800 0.533 0.000 0.961 422 D HN 0.151 nan 8.370 nan 0.000 0.470 423 V N 0.912 120.978 119.914 0.253 0.000 2.392 423 V HA -0.217 3.898 4.120 -0.009 0.000 0.249 423 V C 2.152 178.379 176.094 0.222 0.000 1.059 423 V CA 1.296 63.550 62.300 -0.078 0.000 1.051 423 V CB -0.425 31.191 31.823 -0.346 0.000 0.658 423 V HN 0.413 nan 8.190 nan 0.000 0.455 424 W N 0.914 122.310 121.300 0.161 0.000 2.358 424 W HA -0.176 4.481 4.660 -0.004 0.000 0.303 424 W C 2.497 179.245 176.519 0.380 0.000 1.208 424 W CA 1.973 59.486 57.345 0.280 0.000 1.274 424 W CB -0.454 29.152 29.460 0.243 0.000 1.138 424 W HN 0.333 nan 8.180 nan 0.000 0.515 425 S N 0.684 116.791 115.700 0.679 0.000 2.382 425 S HA -0.210 4.254 4.470 -0.009 0.000 0.228 425 S C 1.550 176.451 174.600 0.502 0.000 1.027 425 S CA 1.457 60.029 58.200 0.620 0.000 0.991 425 S CB -1.012 62.520 63.200 0.554 0.000 0.823 425 S HN 0.287 nan 8.310 nan 0.000 0.469 426 F N 2.750 122.896 119.950 0.328 0.000 2.126 426 F HA -0.071 4.450 4.527 -0.010 0.000 0.299 426 F C 2.307 178.168 175.800 0.101 0.000 1.096 426 F CA 1.224 59.372 58.000 0.246 0.000 1.255 426 F CB -1.090 38.120 39.000 0.350 0.000 0.997 426 F HN 0.219 nan 8.300 nan 0.000 0.479 427 G N 1.235 110.019 108.800 -0.028 0.000 2.491 427 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.218 427 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.218 427 G C 1.660 176.539 174.900 -0.036 0.000 1.180 427 G CA 1.293 46.155 45.100 -0.396 0.000 0.774 427 G HN 0.365 nan 8.290 nan 0.000 0.562 428 I N 0.799 121.547 120.570 0.298 0.000 2.208 428 I HA -0.101 4.063 4.170 -0.009 0.000 0.245 428 I C 2.708 178.860 176.117 0.058 0.000 1.097 428 I CA 0.739 62.141 61.300 0.169 0.000 1.363 428 I CB -1.281 36.733 38.000 0.023 0.000 1.051 428 I HN 0.193 nan 8.210 nan 0.000 0.413 429 L N 0.443 121.720 121.223 0.090 0.000 2.083 429 L HA -0.199 4.135 4.340 -0.009 0.000 0.209 429 L C 2.584 179.387 176.870 -0.112 0.000 1.083 429 L CA 1.200 56.075 54.840 0.059 0.000 0.752 429 L CB -0.106 41.974 42.059 0.034 0.000 0.899 429 L HN 0.142 nan 8.230 nan 0.000 0.433 430 L N -0.587 120.467 121.223 -0.282 0.000 2.042 430 L HA -0.232 4.103 4.340 -0.009 0.000 0.210 430 L C 2.745 179.542 176.870 -0.121 0.000 1.076 430 L CA 1.897 56.575 54.840 -0.269 0.000 0.749 430 L CB -1.193 40.653 42.059 -0.356 0.000 0.893 430 L HN 0.501 nan 8.230 nan 0.000 0.432 431 T N -3.023 111.495 114.554 -0.060 0.000 2.788 431 T HA -0.205 4.139 4.350 -0.009 0.000 0.268 431 T C 1.584 176.265 174.700 -0.032 0.000 1.044 431 T CA 1.378 63.461 62.100 -0.027 0.000 1.139 431 T CB -0.289 68.565 68.868 -0.023 0.000 0.867 431 T HN 0.398 nan 8.240 nan 0.000 0.454 432 E N 0.683 120.881 120.200 -0.003 0.000 2.106 432 E HA 0.020 4.364 4.350 -0.009 0.000 0.192 432 E C 2.202 178.802 176.600 -0.000 0.000 0.984 432 E CA 1.098 57.525 56.400 0.045 0.000 0.806 432 E CB -0.274 29.514 29.700 0.147 0.000 0.750 432 E HN 0.556 nan 8.360 nan 0.000 0.458 433 I N 0.382 120.927 120.570 -0.042 0.000 2.163 433 I HA -0.227 3.938 4.170 -0.009 0.000 0.240 433 I C 2.473 178.478 176.117 -0.187 0.000 1.081 433 I CA 0.762 62.009 61.300 -0.089 0.000 1.353 433 I CB -0.134 37.817 38.000 -0.083 0.000 1.054 433 I HN 0.020 nan 8.210 nan 0.000 0.407 434 V N 0.722 120.550 119.914 -0.144 0.000 2.759 434 V HA -0.187 3.927 4.120 -0.009 0.000 0.256 434 V C 2.197 178.193 176.094 -0.163 0.000 1.080 434 V CA 2.262 64.466 62.300 -0.159 0.000 1.101 434 V CB -0.507 31.267 31.823 -0.082 0.000 0.698 434 V HN 0.667 nan 8.190 nan 0.000 0.477 435 T N -4.032 110.461 114.554 -0.102 0.000 3.145 435 T HA 0.098 4.443 4.350 -0.009 0.000 0.255 435 T C 0.672 175.411 174.700 0.065 0.000 1.039 435 T CA 0.100 62.191 62.100 -0.015 0.000 0.928 435 T CB -0.373 68.495 68.868 0.001 0.000 1.029 435 T HN 0.605 nan 8.240 nan 0.000 0.554 436 H N 0.737 119.815 119.070 0.012 0.000 2.791 436 H HA -0.181 4.369 4.556 -0.009 0.000 0.302 436 H C 1.425 176.768 175.328 0.025 0.000 1.198 436 H CA 1.157 57.212 56.048 0.012 0.000 1.145 436 H CB -1.749 28.007 29.762 -0.009 0.000 1.385 436 H HN 0.955 nan 8.280 nan 0.000 0.409 437 G N -0.185 108.680 108.800 0.107 0.000 2.159 437 G HA2 -0.296 3.658 3.960 -0.009 0.000 0.227 437 G HA3 -0.296 3.658 3.960 -0.009 0.000 0.227 437 G C 0.338 175.310 174.900 0.119 0.000 0.986 437 G CA 0.271 45.442 45.100 0.118 0.000 0.651 437 G HN 0.643 nan 8.290 nan 0.000 0.523 438 R N 0.311 120.869 120.500 0.095 0.000 2.643 438 R HA 0.460 4.794 4.340 -0.009 0.000 0.270 438 R C 0.810 177.169 176.300 0.099 0.000 1.061 438 R CA -0.542 55.608 56.100 0.082 0.000 1.107 438 R CB 0.126 30.456 30.300 0.049 0.000 0.999 438 R HN 0.260 nan 8.270 nan 0.000 0.460 439 I N 6.488 127.126 120.570 0.112 0.000 2.752 439 I HA -0.027 4.138 4.170 -0.009 0.000 0.289 439 I C -1.692 174.424 176.117 -0.002 0.000 1.197 439 I CA -1.200 60.173 61.300 0.122 0.000 1.432 439 I CB 0.519 38.604 38.000 0.143 0.000 1.359 439 I HN 0.529 nan 8.210 nan 0.000 0.571 440 P HA -0.017 nan 4.420 nan 0.000 0.271 440 P C -0.938 176.328 177.300 -0.057 0.000 1.233 440 P CA -0.038 62.913 63.100 -0.249 0.000 0.789 440 P CB 0.142 31.535 31.700 -0.512 0.000 0.951 441 Y N -2.499 117.706 120.300 -0.160 0.000 3.001 441 Y HA -0.165 4.381 4.550 -0.008 0.000 0.187 441 Y C -1.661 174.198 175.900 -0.069 0.000 1.462 441 Y CA -0.464 57.566 58.100 -0.116 0.000 0.936 441 Y CB -2.558 35.825 38.460 -0.128 0.000 1.337 441 Y HN 0.370 nan 8.280 nan 0.000 0.428 442 P HA 0.085 nan 4.420 nan 0.000 0.261 442 P C 1.166 178.492 177.300 0.044 0.000 1.173 442 P CA 2.074 65.191 63.100 0.028 0.000 0.760 442 P CB 0.657 32.357 31.700 -0.000 0.000 0.783 443 G N 1.817 110.641 108.800 0.041 0.000 2.184 443 G HA2 -0.275 3.679 3.960 -0.009 0.000 0.264 443 G HA3 -0.275 3.679 3.960 -0.009 0.000 0.264 443 G C -0.003 174.919 174.900 0.037 0.000 0.975 443 G CA 0.045 45.165 45.100 0.034 0.000 0.642 443 G HN 0.484 nan 8.290 nan 0.000 0.536 444 M N 1.525 121.154 119.600 0.048 0.000 2.456 444 M HA 0.500 4.974 4.480 -0.009 0.000 0.324 444 M C 0.840 177.145 176.300 0.008 0.000 1.124 444 M CA -0.321 54.995 55.300 0.027 0.000 0.959 444 M CB 1.991 34.609 32.600 0.030 0.000 1.692 444 M HN 0.309 nan 8.290 nan 0.000 0.444 445 T N -1.720 112.829 114.554 -0.008 0.000 2.816 445 T HA 0.262 4.607 4.350 -0.009 0.000 0.282 445 T C 0.933 175.605 174.700 -0.047 0.000 0.993 445 T CA -0.775 61.318 62.100 -0.012 0.000 0.994 445 T CB 0.635 69.499 68.868 -0.008 0.000 1.025 445 T HN 0.572 nan 8.240 nan 0.000 0.529 446 N N 1.879 120.558 118.700 -0.034 0.000 2.061 446 N HA -0.055 4.679 4.740 -0.009 0.000 0.193 446 N C -0.802 174.658 175.510 -0.084 0.000 1.030 446 N CA 1.348 54.363 53.050 -0.059 0.000 0.856 446 N CB -1.417 37.061 38.487 -0.015 0.000 1.023 446 N HN 0.610 nan 8.380 nan 0.000 0.424 447 P HA -0.010 nan 4.420 nan 0.000 0.225 447 P C 0.937 178.194 177.300 -0.072 0.000 1.156 447 P CA 1.019 64.082 63.100 -0.062 0.000 0.787 447 P CB 0.073 31.750 31.700 -0.039 0.000 0.802 448 E N -0.169 119.991 120.200 -0.067 0.000 2.110 448 E HA -0.086 4.258 4.350 -0.009 0.000 0.193 448 E C 1.974 178.510 176.600 -0.107 0.000 0.988 448 E CA 0.886 57.249 56.400 -0.062 0.000 0.804 448 E CB -0.391 29.288 29.700 -0.035 0.000 0.745 448 E HN 0.033 nan 8.360 nan 0.000 0.458 449 V N 1.160 120.959 119.914 -0.191 0.000 2.427 449 V HA -0.239 3.875 4.120 -0.009 0.000 0.248 449 V C 2.147 178.078 176.094 -0.271 0.000 1.051 449 V CA 1.407 63.484 62.300 -0.371 0.000 1.048 449 V CB -0.317 31.116 31.823 -0.650 0.000 0.666 449 V HN 0.256 nan 8.190 nan 0.000 0.456 450 I N -0.435 120.022 120.570 -0.189 0.000 2.252 450 I HA -0.260 3.904 4.170 -0.009 0.000 0.245 450 I C 2.679 178.731 176.117 -0.108 0.000 1.102 450 I CA 1.443 62.657 61.300 -0.142 0.000 1.385 450 I CB -0.358 37.572 38.000 -0.116 0.000 1.064 450 I HN 0.337 nan 8.210 nan 0.000 0.414 451 Q N 0.496 120.240 119.800 -0.094 0.000 2.050 451 Q HA -0.205 4.129 4.340 -0.009 0.000 0.202 451 Q C 2.025 177.969 176.000 -0.094 0.000 0.980 451 Q CA 1.674 57.427 55.803 -0.083 0.000 0.840 451 Q CB -0.297 28.401 28.738 -0.067 0.000 0.898 451 Q HN 0.588 nan 8.270 nan 0.000 0.424 452 N N 0.415 119.073 118.700 -0.070 0.000 2.058 452 N HA -0.136 4.598 4.740 -0.009 0.000 0.191 452 N C 1.996 177.493 175.510 -0.021 0.000 1.037 452 N CA 0.902 53.932 53.050 -0.033 0.000 0.848 452 N CB -0.136 38.416 38.487 0.109 0.000 1.021 452 N HN 0.164 nan 8.380 nan 0.000 0.422 453 L N 1.522 122.745 121.223 -0.001 0.000 2.043 453 L HA -0.204 4.130 4.340 -0.009 0.000 0.212 453 L C 2.107 178.985 176.870 0.013 0.000 1.075 453 L CA 1.446 56.314 54.840 0.047 0.000 0.752 453 L CB -0.447 41.634 42.059 0.038 0.000 0.891 453 L HN 0.234 nan 8.230 nan 0.000 0.432 454 E N -0.296 119.877 120.200 -0.045 0.000 2.204 454 E HA -0.166 4.178 4.350 -0.009 0.000 0.194 454 E C 2.193 178.748 176.600 -0.075 0.000 0.989 454 E CA 0.557 56.925 56.400 -0.054 0.000 0.824 454 E CB 0.052 29.711 29.700 -0.067 0.000 0.756 454 E HN 0.423 nan 8.360 nan 0.000 0.477 455 R N -0.712 119.702 120.500 -0.144 0.000 2.280 455 R HA -0.002 4.333 4.340 -0.009 0.000 0.207 455 R C 1.325 177.534 176.300 -0.153 0.000 1.043 455 R CA 0.675 56.635 56.100 -0.233 0.000 1.006 455 R CB 0.281 30.265 30.300 -0.527 0.000 0.885 455 R HN 0.274 nan 8.270 nan 0.000 0.467 456 G N -0.675 108.105 108.800 -0.033 0.000 2.179 456 G HA2 -0.245 3.709 3.960 -0.009 0.000 0.220 456 G HA3 -0.245 3.709 3.960 -0.009 0.000 0.220 456 G C -0.143 174.897 174.900 0.234 0.000 0.990 456 G CA -0.467 44.686 45.100 0.088 0.000 0.646 456 G HN 0.123 nan 8.290 nan 0.000 0.517 457 Y N 1.479 121.812 120.300 0.054 0.000 2.379 457 Y HA 0.669 5.214 4.550 -0.007 0.000 0.337 457 Y C 1.365 177.304 175.900 0.065 0.000 1.238 457 Y CA -0.678 57.459 58.100 0.061 0.000 1.405 457 Y CB 0.494 38.984 38.460 0.050 0.000 1.310 457 Y HN 0.138 nan 8.280 nan 0.000 0.569 458 R N 1.105 121.730 120.500 0.208 0.000 2.960 458 R HA 0.360 4.694 4.340 -0.009 0.000 0.249 458 R C -0.348 175.962 176.300 0.018 0.000 1.192 458 R CA -1.528 54.608 56.100 0.059 0.000 1.035 458 R CB 1.316 31.645 30.300 0.050 0.000 1.234 458 R HN 0.739 nan 8.270 nan 0.000 0.493 459 M N 1.530 120.971 119.600 -0.265 0.000 2.248 459 M HA -0.034 4.440 4.480 -0.009 0.000 0.343 459 M C -0.258 176.042 176.300 0.001 0.000 1.243 459 M CA 0.270 55.386 55.300 -0.306 0.000 1.025 459 M CB 0.483 32.597 32.600 -0.811 0.000 1.759 459 M HN 0.180 nan 8.290 nan 0.000 0.452 460 V N 6.627 126.517 119.914 -0.039 0.000 2.788 460 V HA -0.026 4.089 4.120 -0.009 0.000 0.307 460 V C 0.626 176.636 176.094 -0.141 0.000 1.069 460 V CA 0.178 62.437 62.300 -0.068 0.000 1.173 460 V CB 0.311 32.083 31.823 -0.085 0.000 0.925 460 V HN 0.816 nan 8.190 nan 0.000 0.492 461 R N 4.612 124.888 120.500 -0.374 0.000 2.486 461 R HA 0.090 4.424 4.340 -0.009 0.000 0.303 461 R C -2.231 173.903 176.300 -0.277 0.000 0.958 461 R CA -0.933 54.801 56.100 -0.611 0.000 1.077 461 R CB -0.275 29.598 30.300 -0.712 0.000 0.921 461 R HN 0.523 nan 8.270 nan 0.000 0.406 462 P HA -0.020 nan 4.420 nan 0.000 0.270 462 P C -0.746 176.491 177.300 -0.105 0.000 1.223 462 P CA -0.151 62.886 63.100 -0.105 0.000 0.785 462 P CB 0.517 32.182 31.700 -0.058 0.000 0.923 463 D N 2.007 122.365 120.400 -0.071 0.000 2.472 463 D HA -0.037 4.597 4.640 -0.009 0.000 0.237 463 D C 0.627 176.900 176.300 -0.044 0.000 1.141 463 D CA 0.660 54.626 54.000 -0.055 0.000 0.875 463 D CB -0.247 40.534 40.800 -0.032 0.000 1.192 463 D HN 0.372 nan 8.370 nan 0.000 0.450 464 N N -0.243 118.431 118.700 -0.044 0.000 2.735 464 N HA -0.218 4.517 4.740 -0.009 0.000 0.248 464 N C -0.498 174.988 175.510 -0.040 0.000 1.083 464 N CA 0.360 53.392 53.050 -0.032 0.000 0.703 464 N CB -1.827 36.658 38.487 -0.003 0.000 1.005 464 N HN 0.353 nan 8.380 nan 0.000 0.550 465 C N 1.463 120.728 119.300 -0.060 0.000 2.273 465 C HA 0.442 4.896 4.460 -0.009 0.000 0.328 465 C C -1.873 173.083 174.990 -0.056 0.000 1.275 465 C CA -1.606 57.380 59.018 -0.053 0.000 1.704 465 C CB 0.036 27.744 27.740 -0.054 0.000 2.326 465 C HN 0.184 nan 8.230 nan 0.000 0.517 466 P HA 0.121 nan 4.420 nan 0.000 0.268 466 P C 0.555 177.818 177.300 -0.062 0.000 1.204 466 P CA 0.421 63.473 63.100 -0.080 0.000 0.768 466 P CB 0.617 32.244 31.700 -0.122 0.000 0.842 467 E N 2.529 122.691 120.200 -0.063 0.000 2.118 467 E HA -0.244 4.100 4.350 -0.009 0.000 0.195 467 E C 1.325 177.913 176.600 -0.021 0.000 0.992 467 E CA 1.761 58.156 56.400 -0.009 0.000 0.804 467 E CB -0.319 29.370 29.700 -0.019 0.000 0.741 467 E HN 0.494 nan 8.360 nan 0.000 0.458 468 E N -0.441 119.665 120.200 -0.157 0.000 2.049 468 E HA -0.226 4.119 4.350 -0.009 0.000 0.198 468 E C 2.009 178.540 176.600 -0.115 0.000 1.007 468 E CA 1.395 57.630 56.400 -0.275 0.000 0.809 468 E CB -0.295 28.921 29.700 -0.807 0.000 0.749 468 E HN 0.222 nan 8.360 nan 0.000 0.450 469 L N 0.072 121.234 121.223 -0.101 0.000 2.083 469 L HA -0.192 4.143 4.340 -0.009 0.000 0.209 469 L C 2.176 179.069 176.870 0.040 0.000 1.083 469 L CA 1.676 56.561 54.840 0.075 0.000 0.752 469 L CB -0.549 41.535 42.059 0.042 0.000 0.899 469 L HN 0.184 nan 8.230 nan 0.000 0.433 470 Y N -0.464 119.786 120.300 -0.084 0.000 2.242 470 Y HA -0.202 4.342 4.550 -0.009 0.000 0.291 470 Y C 2.429 178.259 175.900 -0.115 0.000 1.137 470 Y CA 1.599 59.639 58.100 -0.101 0.000 1.181 470 Y CB -0.085 38.339 38.460 -0.060 0.000 0.989 470 Y HN 0.280 nan 8.280 nan 0.000 0.527 471 Q N -0.361 119.376 119.800 -0.104 0.000 2.230 471 Q HA -0.102 4.232 4.340 -0.009 0.000 0.202 471 Q C 2.246 178.142 176.000 -0.172 0.000 0.963 471 Q CA 0.882 56.591 55.803 -0.156 0.000 0.866 471 Q CB -0.463 28.266 28.738 -0.015 0.000 0.931 471 Q HN 0.496 nan 8.270 nan 0.000 0.452 472 L N -0.100 121.062 121.223 -0.102 0.000 2.109 472 L HA -0.052 4.283 4.340 -0.009 0.000 0.207 472 L C 2.054 178.714 176.870 -0.350 0.000 1.086 472 L CA 1.344 56.125 54.840 -0.098 0.000 0.760 472 L CB -0.309 41.791 42.059 0.069 0.000 0.910 472 L HN 0.142 nan 8.230 nan 0.000 0.437 473 M N -1.527 117.729 119.600 -0.573 0.000 2.086 473 M HA -0.178 4.297 4.480 -0.009 0.000 0.261 473 M C 2.283 177.711 176.300 -1.454 0.000 1.067 473 M CA 1.377 55.966 55.300 -1.185 0.000 1.116 473 M CB -0.460 31.325 32.600 -1.358 0.000 1.348 473 M HN 0.087 nan 8.290 nan 0.000 0.407 474 R N 0.742 120.689 120.500 -0.921 0.000 2.112 474 R HA -0.158 4.176 4.340 -0.009 0.000 0.242 474 R C 2.155 178.250 176.300 -0.341 0.000 1.137 474 R CA 1.616 57.426 56.100 -0.484 0.000 0.944 474 R CB -1.213 28.872 30.300 -0.360 0.000 0.857 474 R HN 0.453 nan 8.270 nan 0.000 0.435 475 L N -0.045 120.997 121.223 -0.301 0.000 2.013 475 L HA -0.288 4.046 4.340 -0.009 0.000 0.212 475 L C 2.778 179.505 176.870 -0.238 0.000 1.073 475 L CA 1.464 56.182 54.840 -0.203 0.000 0.753 475 L CB -0.714 41.260 42.059 -0.142 0.000 0.890 475 L HN 0.282 nan 8.230 nan 0.000 0.432 476 C N -1.189 117.873 119.300 -0.397 0.000 2.410 476 C HA -0.173 4.282 4.460 -0.009 0.000 0.281 476 C C 1.941 176.721 174.990 -0.349 0.000 1.318 476 C CA 0.172 58.951 59.018 -0.399 0.000 1.776 476 C CB -1.026 26.372 27.740 -0.570 0.000 1.942 476 C HN 0.651 nan 8.230 nan 0.000 0.508 477 W N 0.955 121.986 121.300 -0.449 0.000 3.305 477 W HA 0.344 4.999 4.660 -0.009 0.000 0.392 477 W C 0.742 177.161 176.519 -0.167 0.000 1.121 477 W CA -1.008 55.856 57.345 -0.801 0.000 1.909 477 W CB -0.987 27.836 29.460 -1.062 0.000 1.065 477 W HN 0.238 nan 8.180 nan 0.000 0.714 478 K N 1.065 121.554 120.400 0.149 0.000 2.469 478 K HA -0.116 4.199 4.320 -0.009 0.000 0.274 478 K C 1.432 178.213 176.600 0.301 0.000 0.983 478 K CA 0.423 56.815 56.287 0.175 0.000 0.974 478 K CB 0.869 33.417 32.500 0.079 0.000 0.913 478 K HN -0.146 nan 8.250 nan 0.000 0.493 479 E N 2.639 122.971 120.200 0.220 0.000 2.058 479 E HA -0.180 4.165 4.350 -0.009 0.000 0.194 479 E C -0.353 176.328 176.600 0.135 0.000 0.997 479 E CA 1.599 58.112 56.400 0.189 0.000 0.801 479 E CB 0.267 30.039 29.700 0.119 0.000 0.746 479 E HN 0.354 nan 8.360 nan 0.000 0.450 480 R N 0.238 120.800 120.500 0.103 0.000 2.254 480 R HA 0.172 4.506 4.340 -0.009 0.000 0.318 480 R C -1.893 174.452 176.300 0.075 0.000 1.031 480 R CA -1.672 54.470 56.100 0.070 0.000 0.905 480 R CB 0.850 31.176 30.300 0.044 0.000 1.050 480 R HN 0.094 nan 8.270 nan 0.000 0.456 481 P HA -0.283 nan 4.420 nan 0.000 0.216 481 P C 1.010 178.331 177.300 0.034 0.000 1.157 481 P CA 1.397 64.532 63.100 0.059 0.000 0.880 481 P CB 0.193 31.913 31.700 0.034 0.000 0.791 482 E N -0.741 119.470 120.200 0.018 0.000 2.478 482 E HA -0.167 4.178 4.350 -0.009 0.000 0.198 482 E C 0.679 177.268 176.600 -0.017 0.000 1.046 482 E CA 1.107 57.506 56.400 -0.002 0.000 0.870 482 E CB -0.880 28.818 29.700 -0.002 0.000 0.818 482 E HN 0.246 nan 8.360 nan 0.000 0.527 483 D N 0.900 121.296 120.400 -0.006 0.000 2.348 483 D HA 0.063 4.697 4.640 -0.009 0.000 0.211 483 D C 0.238 176.508 176.300 -0.050 0.000 0.998 483 D CA 0.141 54.126 54.000 -0.025 0.000 0.873 483 D CB 0.134 40.933 40.800 -0.002 0.000 0.925 483 D HN 0.147 nan 8.370 nan 0.000 0.524 484 R N 1.713 122.193 120.500 -0.034 0.000 2.490 484 R HA 0.224 4.559 4.340 -0.009 0.000 0.280 484 R C -2.101 174.118 176.300 -0.135 0.000 1.077 484 R CA -1.242 54.819 56.100 -0.066 0.000 1.065 484 R CB 0.364 30.657 30.300 -0.012 0.000 1.003 484 R HN 0.037 nan 8.270 nan 0.000 0.470 485 P HA -0.034 nan 4.420 nan 0.000 0.271 485 P C -0.241 176.939 177.300 -0.200 0.000 1.244 485 P CA -0.258 62.694 63.100 -0.246 0.000 0.793 485 P CB 0.421 31.991 31.700 -0.217 0.000 0.984 486 T N -2.426 112.052 114.554 -0.127 0.000 2.816 486 T HA 0.213 4.558 4.350 -0.009 0.000 0.282 486 T C 1.024 175.662 174.700 -0.105 0.000 0.993 486 T CA -0.168 61.879 62.100 -0.088 0.000 0.994 486 T CB -0.073 68.802 68.868 0.011 0.000 1.025 486 T HN 0.099 nan 8.240 nan 0.000 0.529 487 F N 0.265 120.189 119.950 -0.042 0.000 2.259 487 F HA 0.088 4.609 4.527 -0.010 0.000 0.298 487 F C 2.317 178.060 175.800 -0.096 0.000 1.088 487 F CA 1.198 59.122 58.000 -0.126 0.000 1.358 487 F CB -0.585 38.313 39.000 -0.170 0.000 1.040 487 F HN 0.716 nan 8.300 nan 0.000 0.505 488 D N -1.077 119.404 120.400 0.135 0.000 2.117 488 D HA -0.264 4.370 4.640 -0.009 0.000 0.198 488 D C 2.188 178.519 176.300 0.053 0.000 0.982 488 D CA 1.178 55.222 54.000 0.075 0.000 0.828 488 D CB -0.371 40.472 40.800 0.071 0.000 0.967 488 D HN 0.330 nan 8.370 nan 0.000 0.464 489 Y N 0.838 121.114 120.300 -0.040 0.000 2.097 489 Y HA -0.201 4.343 4.550 -0.009 0.000 0.282 489 Y C 2.095 177.943 175.900 -0.087 0.000 1.152 489 Y CA 1.727 59.788 58.100 -0.064 0.000 1.136 489 Y CB -0.479 37.936 38.460 -0.076 0.000 0.975 489 Y HN 0.002 nan 8.280 nan 0.000 0.498 490 L N 0.204 121.441 121.223 0.023 0.000 2.081 490 L HA -0.298 4.036 4.340 -0.009 0.000 0.212 490 L C 2.834 179.620 176.870 -0.139 0.000 1.080 490 L CA 1.909 56.708 54.840 -0.068 0.000 0.754 490 L CB -0.624 41.411 42.059 -0.040 0.000 0.893 490 L HN 0.239 nan 8.230 nan 0.000 0.433 491 R N 0.103 120.543 120.500 -0.100 0.000 2.073 491 R HA -0.177 4.158 4.340 -0.009 0.000 0.234 491 R C 2.578 178.791 176.300 -0.144 0.000 1.134 491 R CA 1.941 57.986 56.100 -0.091 0.000 0.952 491 R CB -0.213 30.057 30.300 -0.049 0.000 0.850 491 R HN 0.505 nan 8.270 nan 0.000 0.433 492 S N -0.130 115.455 115.700 -0.193 0.000 2.368 492 S HA -0.091 4.373 4.470 -0.009 0.000 0.225 492 S C 2.145 176.552 174.600 -0.322 0.000 1.030 492 S CA 1.365 59.438 58.200 -0.213 0.000 0.999 492 S CB -0.670 62.409 63.200 -0.200 0.000 0.844 492 S HN 0.158 nan 8.310 nan 0.000 0.459 493 V N 2.539 122.140 119.914 -0.521 0.000 2.295 493 V HA -0.146 3.968 4.120 -0.009 0.000 0.246 493 V C 2.591 178.234 176.094 -0.751 0.000 1.049 493 V CA 1.918 63.811 62.300 -0.677 0.000 1.024 493 V CB -0.981 30.361 31.823 -0.800 0.000 0.648 493 V HN 0.443 nan 8.190 nan 0.000 0.447 494 L N -0.377 120.544 121.223 -0.503 0.000 2.131 494 L HA -0.206 4.128 4.340 -0.009 0.000 0.210 494 L C 2.508 179.330 176.870 -0.079 0.000 1.092 494 L CA 1.614 56.272 54.840 -0.304 0.000 0.759 494 L CB -0.613 41.401 42.059 -0.075 0.000 0.903 494 L HN 0.378 nan 8.230 nan 0.000 0.435 495 E N -0.248 119.918 120.200 -0.057 0.000 2.204 495 E HA -0.192 4.153 4.350 -0.009 0.000 0.194 495 E C 1.586 178.247 176.600 0.100 0.000 0.989 495 E CA 0.891 57.351 56.400 0.101 0.000 0.824 495 E CB 0.058 29.797 29.700 0.064 0.000 0.756 495 E HN 0.455 nan 8.360 nan 0.000 0.477 496 D N -0.016 120.368 120.400 -0.027 0.000 2.103 496 D HA -0.112 4.522 4.640 -0.009 0.000 0.199 496 D C 1.625 178.040 176.300 0.192 0.000 0.978 496 D CA 0.764 54.779 54.000 0.025 0.000 0.829 496 D CB -0.156 40.624 40.800 -0.033 0.000 0.981 496 D HN 0.103 nan 8.370 nan 0.000 0.464 497 F N 0.637 120.611 119.950 0.041 0.000 2.126 497 F HA -0.123 4.398 4.527 -0.010 0.000 0.299 497 F C 2.226 178.082 175.800 0.093 0.000 1.096 497 F CA 0.118 58.148 58.000 0.050 0.000 1.255 497 F CB -1.395 37.638 39.000 0.054 0.000 0.997 497 F HN -0.049 nan 8.300 nan 0.000 0.479 498 F N 1.741 121.800 119.950 0.182 0.000 2.075 498 F HA -0.211 4.311 4.527 -0.009 0.000 0.297 498 F C 2.660 178.501 175.800 0.069 0.000 1.113 498 F CA 2.282 60.343 58.000 0.100 0.000 1.218 498 F CB -1.187 37.850 39.000 0.062 0.000 0.984 498 F HN 0.018 nan 8.300 nan 0.000 0.472 499 T N -1.418 112.915 114.554 -0.368 0.000 3.118 499 T HA 0.199 4.543 4.350 -0.009 0.000 0.260 499 T C 1.828 176.403 174.700 -0.209 0.000 1.139 499 T CA 0.630 62.452 62.100 -0.464 0.000 1.085 499 T CB -0.707 67.994 68.868 -0.279 0.000 0.934 499 T HN 0.313 nan 8.240 nan 0.000 0.518 500 A N 1.534 124.305 122.820 -0.081 0.000 2.021 500 A HA 0.259 4.573 4.320 -0.009 0.000 0.216 500 A C 2.016 179.574 177.584 -0.043 0.000 1.163 500 A CA 1.109 53.127 52.037 -0.031 0.000 0.676 500 A CB -0.606 18.414 19.000 0.033 0.000 0.818 500 A HN 0.719 nan 8.150 nan 0.000 0.453 501 T N -3.700 110.831 114.554 -0.038 0.000 3.030 501 T HA 0.698 5.043 4.350 -0.009 0.000 0.274 501 T C 0.162 174.837 174.700 -0.042 0.000 1.187 501 T CA 0.860 62.950 62.100 -0.016 0.000 0.949 501 T CB 0.575 69.467 68.868 0.039 0.000 2.268 501 T HN 1.209 nan 8.240 nan 0.000 0.554 502 E N 0.000 120.207 120.200 0.012 0.000 2.725 502 E HA 0.000 4.344 4.350 -0.009 0.000 0.291 502 E CA 0.000 nan 56.400 nan 0.000 0.976 502 E CB 0.000 nan 29.700 nan 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440