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 1fvu_1_C DATA FIRST_RESID 201 DATA SEQUENCE DcPSGWSSYE GNcYKFFQQK MNWADAERFc SEQAKGGHLV SIKIYSKEKD DATA SEQUENCE FVGDLVTKNI QSSDLYAWIG LRVENKEKQC SSEWSDGSSV SYENVVERTV DATA SEQUENCE KKcFALEKDL GFVLWINLYc AQKNPFVcKS PPP 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 201 D HA 0.000 nan 4.640 nan 0.000 0.175 201 D C 0.000 176.304 176.300 0.006 0.000 2.045 201 D CA 0.000 54.008 54.000 0.013 0.000 0.868 201 D CB 0.000 40.804 40.800 0.006 0.000 0.688 202 c N 4.060 122.684 118.600 0.040 0.000 2.657 202 c HA 0.399 4.934 4.570 -0.058 0.000 0.404 202 c C -1.421 172.680 174.090 0.018 0.000 1.291 202 c CA -0.767 55.583 56.329 0.036 0.000 2.218 202 c CB 0.336 42.944 42.510 0.164 0.000 2.687 202 c HN 0.420 nan 8.230 nan 0.000 0.634 203 P HA 0.069 nan 4.420 nan 0.000 0.270 203 P C -0.523 176.858 177.300 0.135 0.000 1.223 203 P CA 0.141 63.203 63.100 -0.063 0.000 0.785 203 P CB 0.318 31.853 31.700 -0.275 0.000 0.923 204 S N 0.569 116.351 115.700 0.137 0.000 2.546 204 S HA 0.308 4.743 4.470 -0.058 0.000 0.290 204 S C 1.549 176.311 174.600 0.271 0.000 1.290 204 S CA 1.072 59.374 58.200 0.170 0.000 1.069 204 S CB -0.509 62.756 63.200 0.108 0.000 0.846 204 S HN 0.942 nan 8.310 nan 0.000 0.495 205 G N 2.120 111.046 108.800 0.209 0.000 2.234 205 G HA2 -0.212 3.713 3.960 -0.058 0.000 0.235 205 G HA3 -0.212 3.713 3.960 -0.058 0.000 0.235 205 G C -0.332 174.618 174.900 0.084 0.000 0.997 205 G CA -0.432 44.740 45.100 0.119 0.000 0.623 205 G HN 0.585 nan 8.290 nan 0.000 0.514 206 W N 1.699 123.027 121.300 0.046 0.000 2.496 206 W HA 0.763 5.400 4.660 -0.039 0.000 0.327 206 W C 0.366 176.976 176.519 0.153 0.000 1.086 206 W CA -0.425 56.982 57.345 0.102 0.000 1.222 206 W CB 1.630 31.163 29.460 0.122 0.000 1.304 206 W HN 0.120 nan 8.180 nan 0.000 0.547 207 S N 1.184 117.139 115.700 0.425 0.000 2.509 207 S HA 0.554 4.989 4.470 -0.058 0.000 0.297 207 S C -0.177 174.769 174.600 0.577 0.000 1.118 207 S CA -0.913 57.549 58.200 0.437 0.000 1.074 207 S CB 1.256 64.695 63.200 0.400 0.000 1.038 207 S HN 0.378 nan 8.310 nan 0.000 0.498 208 S N 1.878 117.817 115.700 0.399 0.000 2.578 208 S HA 0.728 5.163 4.470 -0.058 0.000 0.283 208 S C -1.036 173.594 174.600 0.050 0.000 1.195 208 S CA -0.601 57.774 58.200 0.292 0.000 1.050 208 S CB 0.745 64.042 63.200 0.163 0.000 1.012 208 S HN 0.780 nan 8.310 nan 0.000 0.511 209 Y N 0.465 120.681 120.300 -0.140 0.000 2.390 209 Y HA 0.285 4.797 4.550 -0.064 0.000 0.324 209 Y C -0.425 175.417 175.900 -0.097 0.000 1.151 209 Y CA -0.450 57.361 58.100 -0.483 0.000 1.053 209 Y CB 1.089 38.675 38.460 -1.456 0.000 1.277 209 Y HN 0.985 nan 8.280 nan 0.000 0.432 210 E N 4.501 124.165 120.200 -0.893 0.000 2.165 210 E HA -0.277 4.038 4.350 -0.058 0.000 0.203 210 E C 1.008 177.491 176.600 -0.195 0.000 1.335 210 E CA 1.351 57.399 56.400 -0.586 0.000 0.708 210 E CB -1.217 28.024 29.700 -0.765 0.000 1.105 210 E HN 1.282 nan 8.360 nan 0.000 0.346 211 G N -0.160 108.577 108.800 -0.104 0.000 2.148 211 G HA2 -0.300 3.625 3.960 -0.058 0.000 0.254 211 G HA3 -0.300 3.625 3.960 -0.058 0.000 0.254 211 G C -0.008 174.914 174.900 0.036 0.000 0.981 211 G CA 0.365 45.451 45.100 -0.023 0.000 0.670 211 G HN 0.394 nan 8.290 nan 0.000 0.528 212 N N -1.166 117.606 118.700 0.120 0.000 2.405 212 N HA 0.605 5.310 4.740 -0.058 0.000 0.285 212 N C -0.681 174.975 175.510 0.243 0.000 1.262 212 N CA -0.018 53.103 53.050 0.119 0.000 0.773 212 N CB 1.776 40.286 38.487 0.038 0.000 1.490 212 N HN 0.136 nan 8.380 nan 0.000 0.486 213 c N 1.415 120.101 118.600 0.142 0.000 2.329 213 c HA 0.620 5.155 4.570 -0.058 0.000 0.329 213 c C -0.612 173.786 174.090 0.513 0.000 1.275 213 c CA -0.661 55.903 56.329 0.392 0.000 1.726 213 c CB -1.137 41.516 42.510 0.238 0.000 2.291 213 c HN 0.574 nan 8.230 nan 0.000 0.514 214 Y N 0.928 121.607 120.300 0.633 0.000 2.499 214 Y HA 0.681 5.185 4.550 -0.076 0.000 0.347 214 Y C 0.054 175.973 175.900 0.032 0.000 0.987 214 Y CA -0.877 57.486 58.100 0.439 0.000 1.044 214 Y CB 1.605 40.323 38.460 0.430 0.000 1.245 214 Y HN 0.564 nan 8.280 nan 0.000 0.461 215 K N 2.398 122.664 120.400 -0.224 0.000 2.550 215 K HA 0.354 4.639 4.320 -0.058 0.000 0.252 215 K C -2.155 174.162 176.600 -0.471 0.000 0.943 215 K CA -0.661 55.210 56.287 -0.694 0.000 0.806 215 K CB 1.647 33.038 32.500 -1.848 0.000 1.289 215 K HN 0.592 nan 8.250 nan 0.000 0.435 216 F N 4.718 124.324 119.950 -0.574 0.000 2.404 216 F HA 0.508 4.979 4.527 -0.095 0.000 0.345 216 F C -1.448 173.920 175.800 -0.719 0.000 1.110 216 F CA -0.368 57.349 58.000 -0.472 0.000 1.130 216 F CB 0.483 39.247 39.000 -0.392 0.000 1.129 216 F HN 0.356 nan 8.300 nan 0.000 0.500 217 F N 5.163 124.173 119.950 -1.568 0.000 2.467 217 F HA 0.267 4.813 4.527 0.033 0.000 0.336 217 F C 1.003 175.825 175.800 -1.631 0.000 1.123 217 F CA -0.507 56.656 58.000 -1.395 0.000 0.964 217 F CB 1.937 40.052 39.000 -1.476 0.000 1.136 217 F HN 0.513 nan 8.300 nan 0.000 0.447 218 Q N 1.579 120.894 119.800 -0.808 0.000 2.230 218 Q HA -0.031 4.274 4.340 -0.058 0.000 0.202 218 Q C 0.159 175.988 176.000 -0.285 0.000 0.963 218 Q CA 1.005 56.548 55.803 -0.435 0.000 0.866 218 Q CB 0.008 28.679 28.738 -0.110 0.000 0.931 218 Q HN 0.639 nan 8.270 nan 0.000 0.452 219 Q N 1.004 120.636 119.800 -0.280 0.000 2.349 219 Q HA 0.029 4.334 4.340 -0.058 0.000 0.287 219 Q C -0.696 175.274 176.000 -0.050 0.000 1.044 219 Q CA 0.647 56.365 55.803 -0.142 0.000 0.918 219 Q CB 0.406 29.047 28.738 -0.162 0.000 1.242 219 Q HN 0.030 nan 8.270 nan 0.000 0.405 220 K N 2.887 123.301 120.400 0.023 0.000 2.234 220 K HA 0.460 4.745 4.320 -0.058 0.000 0.277 220 K C -0.529 176.140 176.600 0.115 0.000 1.038 220 K CA 0.044 56.388 56.287 0.095 0.000 0.888 220 K CB 0.874 33.412 32.500 0.063 0.000 1.091 220 K HN 0.467 nan 8.250 nan 0.000 0.467 221 M N 2.043 121.752 119.600 0.181 0.000 2.575 221 M HA 0.201 4.646 4.480 -0.058 0.000 0.284 221 M C -0.527 175.896 176.300 0.205 0.000 1.253 221 M CA -1.246 54.101 55.300 0.078 0.000 0.861 221 M CB 2.114 34.638 32.600 -0.126 0.000 1.733 221 M HN 0.597 nan 8.290 nan 0.000 0.462 222 N N -0.254 118.507 118.700 0.102 0.000 2.371 222 N HA 0.003 4.708 4.740 -0.058 0.000 0.243 222 N C 0.277 175.691 175.510 -0.161 0.000 1.287 222 N CA -0.268 52.863 53.050 0.135 0.000 0.911 222 N CB 0.500 38.991 38.487 0.007 0.000 1.142 222 N HN 0.833 nan 8.380 nan 0.000 0.451 223 W N 1.024 121.855 121.300 -0.783 0.000 2.317 223 W HA -0.221 4.407 4.660 -0.053 0.000 0.318 223 W C 2.226 178.338 176.519 -0.678 0.000 1.227 223 W CA 3.042 59.603 57.345 -1.306 0.000 1.269 223 W CB -0.698 27.858 29.460 -1.507 0.000 1.155 223 W HN 0.720 nan 8.180 nan 0.000 0.484 224 A N -0.046 122.674 122.820 -0.167 0.000 1.908 224 A HA -0.244 4.042 4.320 -0.058 0.000 0.218 224 A C 1.693 179.076 177.584 -0.335 0.000 1.181 224 A CA 2.194 54.115 52.037 -0.194 0.000 0.627 224 A CB -1.085 17.906 19.000 -0.014 0.000 0.818 224 A HN 0.340 nan 8.150 nan 0.000 0.445 225 D N -0.094 120.137 120.400 -0.281 0.000 2.178 225 D HA 0.012 4.618 4.640 -0.058 0.000 0.202 225 D C 2.155 178.223 176.300 -0.386 0.000 0.974 225 D CA 1.303 55.153 54.000 -0.250 0.000 0.841 225 D CB -0.332 40.370 40.800 -0.163 0.000 0.953 225 D HN 0.441 nan 8.370 nan 0.000 0.478 226 A N 0.903 123.338 122.820 -0.642 0.000 1.898 226 A HA -0.176 4.109 4.320 -0.058 0.000 0.216 226 A C 2.139 179.250 177.584 -0.787 0.000 1.181 226 A CA 1.735 53.118 52.037 -1.089 0.000 0.620 226 A CB -0.440 17.751 19.000 -1.349 0.000 0.819 226 A HN 0.158 nan 8.150 nan 0.000 0.442 227 E N 0.370 120.112 120.200 -0.763 0.000 2.077 227 E HA -0.218 4.097 4.350 -0.058 0.000 0.193 227 E C 2.118 178.518 176.600 -0.333 0.000 0.989 227 E CA 1.751 57.801 56.400 -0.583 0.000 0.800 227 E CB -0.312 28.901 29.700 -0.812 0.000 0.746 227 E HN 0.562 nan 8.360 nan 0.000 0.452 228 R N -1.028 119.296 120.500 -0.293 0.000 2.081 228 R HA -0.143 4.163 4.340 -0.058 0.000 0.235 228 R C 2.297 178.512 176.300 -0.141 0.000 1.131 228 R CA 1.511 57.500 56.100 -0.184 0.000 0.960 228 R CB -0.626 29.587 30.300 -0.145 0.000 0.856 228 R HN 0.338 nan 8.270 nan 0.000 0.436 229 F N 0.806 120.578 119.950 -0.296 0.000 2.095 229 F HA -0.297 4.186 4.527 -0.074 0.000 0.298 229 F C 2.172 177.845 175.800 -0.213 0.000 1.104 229 F CA 1.696 59.547 58.000 -0.250 0.000 1.232 229 F CB -0.522 38.301 39.000 -0.295 0.000 0.987 229 F HN 0.095 nan 8.300 nan 0.000 0.475 230 c N 0.185 118.802 118.600 0.029 0.000 2.425 230 c HA -0.168 4.367 4.570 -0.058 0.000 0.277 230 c C 3.203 177.227 174.090 -0.111 0.000 1.280 230 c CA 1.495 57.844 56.329 0.032 0.000 1.744 230 c CB -1.598 40.956 42.510 0.073 0.000 1.989 230 c HN 0.713 nan 8.230 nan 0.000 0.491 231 S N 0.733 116.313 115.700 -0.201 0.000 2.447 231 S HA -0.120 4.315 4.470 -0.058 0.000 0.233 231 S C 1.397 175.866 174.600 -0.219 0.000 1.006 231 S CA 1.338 59.383 58.200 -0.259 0.000 0.957 231 S CB -0.534 62.509 63.200 -0.262 0.000 0.773 231 S HN 0.751 nan 8.310 nan 0.000 0.507 232 E N 0.306 120.360 120.200 -0.244 0.000 2.250 232 E HA 0.061 4.376 4.350 -0.058 0.000 0.192 232 E C 2.105 178.542 176.600 -0.270 0.000 0.986 232 E CA 0.333 56.579 56.400 -0.256 0.000 0.849 232 E CB -0.010 29.510 29.700 -0.299 0.000 0.797 232 E HN 0.438 nan 8.360 nan 0.000 0.482 233 Q N -0.158 119.467 119.800 -0.293 0.000 2.230 233 Q HA 0.079 4.384 4.340 -0.058 0.000 0.202 233 Q C 0.273 176.209 176.000 -0.107 0.000 0.963 233 Q CA 0.625 56.334 55.803 -0.157 0.000 0.866 233 Q CB 0.724 29.481 28.738 0.032 0.000 0.931 233 Q HN 0.127 nan 8.270 nan 0.000 0.452 234 A N 0.027 122.753 122.820 -0.158 0.000 2.577 234 A HA 0.420 4.705 4.320 -0.058 0.000 0.297 234 A C -1.179 176.291 177.584 -0.191 0.000 1.060 234 A CA -0.744 51.156 52.037 -0.229 0.000 0.697 234 A CB 1.180 19.937 19.000 -0.405 0.000 1.281 234 A HN -0.013 nan 8.150 nan 0.000 0.402 235 K N 0.417 120.715 120.400 -0.170 0.000 2.368 235 K HA 0.428 4.713 4.320 -0.058 0.000 0.282 235 K C 1.194 177.710 176.600 -0.140 0.000 1.035 235 K CA 1.508 57.708 56.287 -0.144 0.000 0.973 235 K CB 0.397 32.830 32.500 -0.111 0.000 0.957 235 K HN 2.015 nan 8.250 nan 0.000 0.474 236 G N 2.319 111.030 108.800 -0.148 0.000 2.175 236 G HA2 -0.212 3.713 3.960 -0.058 0.000 0.244 236 G HA3 -0.212 3.713 3.960 -0.058 0.000 0.244 236 G C 0.327 175.137 174.900 -0.151 0.000 0.982 236 G CA -0.204 44.834 45.100 -0.102 0.000 0.641 236 G HN 0.888 nan 8.290 nan 0.000 0.527 237 G N -0.294 108.361 108.800 -0.241 0.000 2.432 237 G HA2 0.572 4.497 3.960 -0.058 0.000 0.257 237 G HA3 0.572 4.497 3.960 -0.058 0.000 0.257 237 G C -0.383 174.259 174.900 -0.430 0.000 1.238 237 G CA -0.008 44.986 45.100 -0.177 0.000 0.838 237 G HN 0.480 nan 8.290 nan 0.000 0.547 238 H N 0.339 119.432 119.070 0.038 0.000 3.017 238 H HA 0.229 4.750 4.556 -0.058 0.000 0.346 238 H C -0.373 174.968 175.328 0.022 0.000 1.286 238 H CA -0.678 55.362 56.048 -0.013 0.000 1.120 238 H CB 1.496 31.245 29.762 -0.020 0.000 1.860 238 H HN 0.307 nan 8.280 nan 0.000 0.542 239 L N 1.354 122.626 121.223 0.081 0.000 2.485 239 L HA -0.017 4.288 4.340 -0.058 0.000 0.275 239 L C 0.960 177.920 176.870 0.149 0.000 1.207 239 L CA -0.016 54.863 54.840 0.065 0.000 0.855 239 L CB 0.494 42.478 42.059 -0.125 0.000 1.114 239 L HN 0.248 nan 8.230 nan 0.000 0.485 240 V N 3.713 123.751 119.914 0.208 0.000 2.814 240 V HA -0.008 4.077 4.120 -0.058 0.000 0.307 240 V C 0.499 176.694 176.094 0.169 0.000 1.089 240 V CA 0.163 62.600 62.300 0.228 0.000 1.212 240 V CB 1.238 33.255 31.823 0.323 0.000 0.912 240 V HN 0.916 nan 8.190 nan 0.000 0.497 241 S N 7.168 122.971 115.700 0.172 0.000 2.537 241 S HA 0.804 5.239 4.470 -0.058 0.000 0.301 241 S C -0.820 173.903 174.600 0.205 0.000 1.092 241 S CA -0.842 57.429 58.200 0.118 0.000 1.048 241 S CB 1.734 64.984 63.200 0.084 0.000 1.053 241 S HN 0.607 nan 8.310 nan 0.000 0.501 242 I N 1.353 122.037 120.570 0.191 0.000 2.533 242 I HA 0.354 4.489 4.170 -0.058 0.000 0.290 242 I C -0.522 175.802 176.117 0.344 0.000 1.056 242 I CA -0.746 60.740 61.300 0.310 0.000 1.057 242 I CB 2.416 40.661 38.000 0.408 0.000 1.240 242 I HN 0.597 nan 8.210 nan 0.000 0.423 243 K N 5.546 126.117 120.400 0.284 0.000 2.206 243 K HA 0.204 4.489 4.320 -0.058 0.000 0.268 243 K C 0.985 177.710 176.600 0.209 0.000 1.111 243 K CA -0.369 56.057 56.287 0.232 0.000 0.955 243 K CB 1.037 33.652 32.500 0.192 0.000 1.406 243 K HN 0.514 nan 8.250 nan 0.000 0.427 244 I N 2.523 123.222 120.570 0.215 0.000 2.236 244 I HA -0.367 3.768 4.170 -0.058 0.000 0.249 244 I C 2.080 178.212 176.117 0.024 0.000 1.102 244 I CA 1.997 63.339 61.300 0.069 0.000 1.365 244 I CB -0.156 37.747 38.000 -0.162 0.000 1.051 244 I HN 0.697 nan 8.210 nan 0.000 0.420 245 Y N 0.056 120.380 120.300 0.040 0.000 2.462 245 Y HA 0.522 5.037 4.550 -0.058 0.000 0.293 245 Y C 1.405 177.339 175.900 0.056 0.000 1.195 245 Y CA 0.251 58.368 58.100 0.030 0.000 1.276 245 Y CB -1.314 37.160 38.460 0.023 0.000 1.082 245 Y HN 0.421 nan 8.280 nan 0.000 0.514 246 S N -1.323 114.428 115.700 0.085 0.000 2.798 246 S HA 0.365 4.800 4.470 -0.058 0.000 0.312 246 S C 0.515 175.174 174.600 0.099 0.000 1.122 246 S CA -0.493 57.774 58.200 0.111 0.000 0.949 246 S CB 1.541 64.841 63.200 0.166 0.000 1.235 246 S HN 0.334 nan 8.310 nan 0.000 0.552 247 K N 0.274 120.755 120.400 0.134 0.000 2.487 247 K HA 0.073 4.358 4.320 -0.058 0.000 0.192 247 K C 1.654 178.188 176.600 -0.109 0.000 1.027 247 K CA 0.376 56.707 56.287 0.074 0.000 1.054 247 K CB -0.095 32.497 32.500 0.154 0.000 0.824 247 K HN 0.731 nan 8.250 nan 0.000 0.510 248 E N 1.978 122.122 120.200 -0.094 0.000 2.150 248 E HA -0.218 4.097 4.350 -0.058 0.000 0.193 248 E C 1.942 178.502 176.600 -0.067 0.000 0.985 248 E CA 1.103 57.327 56.400 -0.295 0.000 0.814 248 E CB 0.201 29.956 29.700 0.091 0.000 0.752 248 E HN 0.162 nan 8.360 nan 0.000 0.466 249 K N 0.435 120.860 120.400 0.041 0.000 2.032 249 K HA -0.208 4.077 4.320 -0.058 0.000 0.209 249 K C 1.485 178.110 176.600 0.041 0.000 1.048 249 K CA 2.016 58.358 56.287 0.091 0.000 0.927 249 K CB -0.043 32.506 32.500 0.082 0.000 0.712 249 K HN 0.048 nan 8.250 nan 0.000 0.441 250 D N -0.095 120.309 120.400 0.007 0.000 2.144 250 D HA -0.128 4.477 4.640 -0.058 0.000 0.200 250 D C 1.605 177.880 176.300 -0.042 0.000 0.978 250 D CA 0.762 54.759 54.000 -0.005 0.000 0.833 250 D CB -0.241 40.563 40.800 0.007 0.000 0.961 250 D HN 0.237 nan 8.370 nan 0.000 0.470 251 F N 1.267 121.065 119.950 -0.254 0.000 2.102 251 F HA -0.199 4.289 4.527 -0.065 0.000 0.298 251 F C 2.077 177.714 175.800 -0.272 0.000 1.105 251 F CA 1.113 58.910 58.000 -0.337 0.000 1.239 251 F CB -0.339 38.237 39.000 -0.706 0.000 0.991 251 F HN -0.200 nan 8.300 nan 0.000 0.474 252 V N 0.472 120.192 119.914 -0.323 0.000 2.358 252 V HA -0.162 3.923 4.120 -0.058 0.000 0.246 252 V C 2.790 178.766 176.094 -0.197 0.000 1.047 252 V CA 1.776 63.904 62.300 -0.287 0.000 1.035 252 V CB -1.669 30.165 31.823 0.017 0.000 0.658 252 V HN 0.542 nan 8.190 nan 0.000 0.452 253 G N -0.047 108.709 108.800 -0.073 0.000 2.440 253 G HA2 -0.368 3.557 3.960 -0.058 0.000 0.218 253 G HA3 -0.368 3.557 3.960 -0.058 0.000 0.218 253 G C 1.296 176.139 174.900 -0.096 0.000 1.154 253 G CA 1.299 46.404 45.100 0.008 0.000 0.767 253 G HN 0.612 nan 8.290 nan 0.000 0.552 254 D N -0.158 120.135 120.400 -0.179 0.000 2.117 254 D HA -0.051 4.554 4.640 -0.058 0.000 0.197 254 D C 2.468 178.580 176.300 -0.313 0.000 0.987 254 D CA 0.519 54.393 54.000 -0.210 0.000 0.829 254 D CB -0.216 40.464 40.800 -0.200 0.000 0.961 254 D HN 0.285 nan 8.370 nan 0.000 0.460 255 L N -0.164 120.791 121.223 -0.447 0.000 2.079 255 L HA -0.160 4.145 4.340 -0.058 0.000 0.210 255 L C 2.361 178.928 176.870 -0.505 0.000 1.081 255 L CA 0.742 55.312 54.840 -0.450 0.000 0.752 255 L CB -0.189 41.581 42.059 -0.482 0.000 0.896 255 L HN 0.144 nan 8.230 nan 0.000 0.433 256 V N -1.204 118.372 119.914 -0.563 0.000 2.302 256 V HA -0.228 3.857 4.120 -0.058 0.000 0.243 256 V C 2.481 178.050 176.094 -0.875 0.000 1.036 256 V CA 2.082 63.782 62.300 -1.000 0.000 1.020 256 V CB -0.634 30.597 31.823 -0.987 0.000 0.657 256 V HN 0.424 nan 8.190 nan 0.000 0.453 257 T N 0.058 114.351 114.554 -0.436 0.000 2.653 257 T HA -0.228 4.087 4.350 -0.058 0.000 0.268 257 T C 1.839 176.403 174.700 -0.226 0.000 1.035 257 T CA 1.419 63.426 62.100 -0.155 0.000 1.154 257 T CB -0.258 68.609 68.868 -0.001 0.000 0.862 257 T HN 0.317 nan 8.240 nan 0.000 0.441 258 K N 0.984 121.223 120.400 -0.267 0.000 2.439 258 K HA 0.116 4.401 4.320 -0.058 0.000 0.197 258 K C 1.226 177.673 176.600 -0.255 0.000 1.041 258 K CA 0.588 56.743 56.287 -0.220 0.000 0.970 258 K CB 0.039 32.426 32.500 -0.188 0.000 0.773 258 K HN 0.396 nan 8.250 nan 0.000 0.479 259 N N -0.174 118.276 118.700 -0.418 0.000 2.211 259 N HA 0.074 4.780 4.740 -0.058 0.000 0.216 259 N C 0.410 175.684 175.510 -0.394 0.000 1.240 259 N CA -0.176 52.654 53.050 -0.367 0.000 0.895 259 N CB 1.302 39.609 38.487 -0.300 0.000 1.102 259 N HN 0.087 nan 8.380 nan 0.000 0.498 260 I N 2.395 122.546 120.570 -0.698 0.000 2.634 260 I HA -0.023 4.112 4.170 -0.058 0.000 0.284 260 I C 0.207 176.242 176.117 -0.135 0.000 1.124 260 I CA -0.242 60.797 61.300 -0.434 0.000 1.417 260 I CB 0.763 38.381 38.000 -0.637 0.000 1.396 260 I HN -0.009 nan 8.210 nan 0.000 0.571 261 Q N 4.271 124.063 119.800 -0.013 0.000 2.361 261 Q HA -0.005 4.300 4.340 -0.058 0.000 0.276 261 Q C 1.434 177.432 176.000 -0.003 0.000 1.022 261 Q CA 0.447 56.247 55.803 -0.006 0.000 0.898 261 Q CB 0.789 29.537 28.738 0.015 0.000 1.246 261 Q HN 0.861 nan 8.270 nan 0.000 0.410 262 S N 0.306 116.001 115.700 -0.008 0.000 2.420 262 S HA -0.219 4.216 4.470 -0.058 0.000 0.237 262 S C 1.713 176.312 174.600 -0.001 0.000 1.023 262 S CA 1.575 59.773 58.200 -0.003 0.000 0.991 262 S CB -0.251 62.940 63.200 -0.014 0.000 0.792 262 S HN 0.694 nan 8.310 nan 0.000 0.488 263 S N 1.013 116.712 115.700 -0.002 0.000 2.470 263 S HA 0.083 4.518 4.470 -0.058 0.000 0.225 263 S C 0.157 174.750 174.600 -0.012 0.000 1.006 263 S CA -0.133 58.061 58.200 -0.010 0.000 0.934 263 S CB -0.443 62.753 63.200 -0.007 0.000 0.778 263 S HN 0.423 nan 8.310 nan 0.000 0.517 264 D N 1.604 122.013 120.400 0.015 0.000 2.351 264 D HA 0.307 4.912 4.640 -0.058 0.000 0.251 264 D C 0.349 176.659 176.300 0.016 0.000 1.137 264 D CA -0.146 53.866 54.000 0.020 0.000 0.879 264 D CB 1.469 42.307 40.800 0.062 0.000 1.181 264 D HN 0.134 nan 8.370 nan 0.000 0.448 265 L N 1.856 122.985 121.223 -0.156 0.000 2.585 265 L HA 0.135 4.440 4.340 -0.058 0.000 0.226 265 L C -0.168 176.441 176.870 -0.435 0.000 1.113 265 L CA 0.382 54.979 54.840 -0.406 0.000 0.876 265 L CB -0.347 41.250 42.059 -0.770 0.000 1.072 265 L HN 0.372 nan 8.230 nan 0.000 0.468 266 Y N -1.198 119.200 120.300 0.164 0.000 2.581 266 Y HA 0.744 5.258 4.550 -0.060 0.000 0.345 266 Y C -0.213 175.733 175.900 0.076 0.000 1.036 266 Y CA -1.420 56.761 58.100 0.135 0.000 1.042 266 Y CB 1.705 40.102 38.460 -0.105 0.000 1.289 266 Y HN -0.271 nan 8.280 nan 0.000 0.471 267 A N 1.275 124.271 122.820 0.292 0.000 2.414 267 A HA 0.517 4.802 4.320 -0.058 0.000 0.286 267 A C -1.707 176.056 177.584 0.299 0.000 1.073 267 A CA -0.746 51.419 52.037 0.214 0.000 0.727 267 A CB 0.313 19.427 19.000 0.191 0.000 1.215 267 A HN 0.819 nan 8.150 nan 0.000 0.430 268 W N 2.558 124.043 121.300 0.308 0.000 2.209 268 W HA 0.422 5.044 4.660 -0.063 0.000 0.344 268 W C 0.662 177.328 176.519 0.246 0.000 1.285 268 W CA 0.046 57.561 57.345 0.283 0.000 1.267 268 W CB 0.485 30.075 29.460 0.217 0.000 1.167 268 W HN 0.670 nan 8.180 nan 0.000 0.574 269 I N -0.725 120.165 120.570 0.534 0.000 3.108 269 I HA 0.714 4.849 4.170 -0.058 0.000 0.312 269 I C 0.940 177.246 176.117 0.314 0.000 1.095 269 I CA -1.317 60.160 61.300 0.295 0.000 1.000 269 I CB 1.737 39.789 38.000 0.087 0.000 1.229 269 I HN 0.536 nan 8.210 nan 0.000 0.454 270 G N 2.259 111.164 108.800 0.174 0.000 3.234 270 G HA2 0.209 4.134 3.960 -0.058 0.000 0.221 270 G HA3 0.209 4.134 3.960 -0.058 0.000 0.221 270 G C -0.101 174.958 174.900 0.265 0.000 1.229 270 G CA 0.090 45.312 45.100 0.204 0.000 0.909 270 G HN 0.411 nan 8.290 nan 0.000 0.510 271 L N 0.174 121.501 121.223 0.174 0.000 2.307 271 L HA 0.739 5.044 4.340 -0.058 0.000 0.282 271 L C 0.067 176.978 176.870 0.068 0.000 1.051 271 L CA -0.873 53.960 54.840 -0.012 0.000 0.804 271 L CB 1.354 43.169 42.059 -0.407 0.000 1.197 271 L HN 0.108 nan 8.230 nan 0.000 0.431 272 R N 2.795 123.270 120.500 -0.041 0.000 2.774 272 R HA 0.605 4.910 4.340 -0.058 0.000 0.272 272 R C -1.601 174.668 176.300 -0.052 0.000 1.000 272 R CA -0.862 55.133 56.100 -0.175 0.000 0.906 272 R CB 1.910 31.848 30.300 -0.604 0.000 1.227 272 R HN 0.442 nan 8.270 nan 0.000 0.468 273 V N 3.139 123.038 119.914 -0.026 0.000 2.585 273 V HA -0.033 4.052 4.120 -0.058 0.000 0.296 273 V C 1.392 177.452 176.094 -0.057 0.000 1.035 273 V CA 0.629 62.934 62.300 0.007 0.000 1.084 273 V CB 1.296 33.117 31.823 -0.003 0.000 0.953 273 V HN 0.903 nan 8.190 nan 0.000 0.483 274 E N 3.664 123.844 120.200 -0.033 0.000 2.112 274 E HA -0.068 4.247 4.350 -0.058 0.000 0.190 274 E C 0.536 177.114 176.600 -0.036 0.000 0.979 274 E CA 0.135 56.513 56.400 -0.036 0.000 0.814 274 E CB 0.161 29.848 29.700 -0.022 0.000 0.762 274 E HN 0.854 nan 8.360 nan 0.000 0.460 275 N N 1.720 120.402 118.700 -0.031 0.000 2.293 275 N HA -0.087 4.618 4.740 -0.058 0.000 0.253 275 N C 0.556 176.042 175.510 -0.040 0.000 1.248 275 N CA 0.300 53.330 53.050 -0.032 0.000 0.845 275 N CB 0.503 38.971 38.487 -0.032 0.000 1.073 275 N HN 0.010 nan 8.380 nan 0.000 0.464 276 K N 1.191 121.571 120.400 -0.034 0.000 2.243 276 K HA 0.032 4.317 4.320 -0.058 0.000 0.201 276 K C -0.016 176.561 176.600 -0.038 0.000 1.051 276 K CA 0.718 56.984 56.287 -0.034 0.000 0.970 276 K CB -0.037 32.449 32.500 -0.023 0.000 0.755 276 K HN 0.582 nan 8.250 nan 0.000 0.465 277 E N 1.059 121.235 120.200 -0.040 0.000 2.422 277 E HA 0.015 4.330 4.350 -0.058 0.000 0.260 277 E C 0.914 177.479 176.600 -0.057 0.000 1.108 277 E CA 0.303 56.674 56.400 -0.049 0.000 0.943 277 E CB 0.504 30.170 29.700 -0.056 0.000 0.961 277 E HN -0.055 nan 8.360 nan 0.000 0.443 278 K N 0.457 120.818 120.400 -0.065 0.000 2.296 278 K HA -0.079 4.207 4.320 -0.058 0.000 0.200 278 K C 0.106 176.661 176.600 -0.074 0.000 1.048 278 K CA 0.614 56.862 56.287 -0.065 0.000 0.966 278 K CB 0.050 32.511 32.500 -0.065 0.000 0.754 278 K HN 0.442 nan 8.250 nan 0.000 0.466 279 Q N -1.696 118.049 119.800 -0.091 0.000 2.389 279 Q HA 0.264 4.569 4.340 -0.058 0.000 0.277 279 Q C -0.151 175.789 176.000 -0.099 0.000 1.082 279 Q CA -0.734 55.010 55.803 -0.099 0.000 0.810 279 Q CB 1.347 30.009 28.738 -0.127 0.000 1.374 279 Q HN -0.073 nan 8.270 nan 0.000 0.422 280 C N 0.311 119.561 119.300 -0.083 0.000 2.697 280 C HA 0.338 4.763 4.460 -0.058 0.000 0.267 280 C C 0.926 175.864 174.990 -0.086 0.000 1.278 280 C CA 0.141 59.117 59.018 -0.071 0.000 1.708 280 C CB -0.415 27.302 27.740 -0.039 0.000 1.860 280 C HN 0.794 nan 8.230 nan 0.000 0.589 281 S N 1.627 117.252 115.700 -0.126 0.000 2.510 281 S HA 0.135 4.571 4.470 -0.058 0.000 0.279 281 S C 1.281 175.783 174.600 -0.163 0.000 1.284 281 S CA 0.154 58.269 58.200 -0.143 0.000 1.059 281 S CB 0.582 63.666 63.200 -0.195 0.000 0.901 281 S HN 0.653 nan 8.310 nan 0.000 0.491 282 S N 2.860 118.495 115.700 -0.108 0.000 2.558 282 S HA 0.167 4.602 4.470 -0.058 0.000 0.217 282 S C 0.197 174.751 174.600 -0.076 0.000 0.975 282 S CA -0.151 58.001 58.200 -0.081 0.000 0.912 282 S CB -0.419 62.760 63.200 -0.036 0.000 0.776 282 S HN 0.884 nan 8.310 nan 0.000 0.526 283 E N -0.940 119.194 120.200 -0.109 0.000 2.392 283 E HA 0.457 4.772 4.350 -0.058 0.000 0.279 283 E C -1.549 174.990 176.600 -0.103 0.000 0.964 283 E CA -1.299 55.075 56.400 -0.044 0.000 0.777 283 E CB 0.216 29.942 29.700 0.043 0.000 1.249 283 E HN 0.257 nan 8.360 nan 0.000 0.449 284 W N 1.097 122.406 121.300 0.015 0.000 2.086 284 W HA 0.151 4.776 4.660 -0.057 0.000 0.355 284 W C 1.958 178.485 176.519 0.013 0.000 1.313 284 W CA 0.385 57.739 57.345 0.015 0.000 1.358 284 W CB 0.820 30.292 29.460 0.020 0.000 1.166 284 W HN 0.762 nan 8.180 nan 0.000 0.630 285 S N -0.379 115.481 115.700 0.266 0.000 2.442 285 S HA -0.261 4.174 4.470 -0.058 0.000 0.236 285 S C 1.069 175.749 174.600 0.133 0.000 1.007 285 S CA 1.545 59.835 58.200 0.151 0.000 0.965 285 S CB -0.572 62.703 63.200 0.124 0.000 0.773 285 S HN 0.634 nan 8.310 nan 0.000 0.504 286 D N 0.447 120.945 120.400 0.164 0.000 2.349 286 D HA 0.245 4.850 4.640 -0.058 0.000 0.224 286 D C 1.456 177.814 176.300 0.097 0.000 1.029 286 D CA 0.645 54.706 54.000 0.100 0.000 0.879 286 D CB -0.705 40.132 40.800 0.061 0.000 0.906 286 D HN 0.576 nan 8.370 nan 0.000 0.528 287 G N 0.077 108.955 108.800 0.130 0.000 2.195 287 G HA2 -0.289 3.636 3.960 -0.058 0.000 0.246 287 G HA3 -0.289 3.636 3.960 -0.058 0.000 0.246 287 G C 0.417 175.392 174.900 0.125 0.000 0.984 287 G CA 0.385 45.548 45.100 0.105 0.000 0.633 287 G HN 0.873 nan 8.290 nan 0.000 0.525 288 S N 0.366 116.166 115.700 0.167 0.000 2.580 288 S HA 0.676 5.111 4.470 -0.058 0.000 0.274 288 S C 0.573 175.343 174.600 0.284 0.000 1.329 288 S CA 0.549 58.853 58.200 0.173 0.000 1.036 288 S CB 1.706 64.970 63.200 0.106 0.000 0.919 288 S HN 0.840 nan 8.310 nan 0.000 0.515 289 S N 1.284 117.108 115.700 0.206 0.000 2.579 289 S HA 0.265 4.700 4.470 -0.058 0.000 0.275 289 S C -0.044 174.730 174.600 0.291 0.000 1.345 289 S CA -0.756 57.556 58.200 0.187 0.000 1.031 289 S CB 0.584 63.852 63.200 0.113 0.000 0.892 289 S HN 0.645 nan 8.310 nan 0.000 0.529 290 V N 3.248 123.258 119.914 0.161 0.000 2.432 290 V HA 0.300 4.385 4.120 -0.058 0.000 0.271 290 V C 0.942 177.124 176.094 0.148 0.000 1.046 290 V CA 0.229 62.621 62.300 0.154 0.000 0.945 290 V CB 0.832 32.559 31.823 -0.161 0.000 0.992 290 V HN 1.117 nan 8.190 nan 0.000 0.471 291 S N 4.424 120.264 115.700 0.233 0.000 3.526 291 S HA 0.167 4.602 4.470 -0.058 0.000 0.222 291 S C 0.396 175.118 174.600 0.203 0.000 1.001 291 S CA -0.106 58.198 58.200 0.173 0.000 0.831 291 S CB -0.196 63.105 63.200 0.169 0.000 0.941 291 S HN 0.516 nan 8.310 nan 0.000 0.585 292 Y N 3.316 123.703 120.300 0.144 0.000 2.497 292 Y HA 0.572 5.088 4.550 -0.058 0.000 0.334 292 Y C 0.019 176.012 175.900 0.156 0.000 1.199 292 Y CA -0.169 58.008 58.100 0.128 0.000 1.425 292 Y CB 0.391 38.925 38.460 0.122 0.000 1.291 292 Y HN 0.589 nan 8.280 nan 0.000 0.562 293 E N 4.892 124.765 120.200 -0.545 0.000 2.335 293 E HA 0.224 4.540 4.350 -0.058 0.000 0.280 293 E C -1.802 174.454 176.600 -0.574 0.000 0.918 293 E CA -0.615 55.505 56.400 -0.466 0.000 0.765 293 E CB 1.078 30.657 29.700 -0.201 0.000 1.218 293 E HN 0.840 nan 8.360 nan 0.000 0.425 294 N N 4.402 122.835 118.700 -0.445 0.000 2.711 294 N HA 0.196 4.901 4.740 -0.058 0.000 0.263 294 N C -1.479 173.956 175.510 -0.125 0.000 1.667 294 N CA -0.171 52.725 53.050 -0.257 0.000 0.785 294 N CB 1.052 39.412 38.487 -0.212 0.000 1.231 294 N HN 0.091 nan 8.380 nan 0.000 0.503 295 V N 1.668 121.515 119.914 -0.110 0.000 2.546 295 V HA 0.221 4.306 4.120 -0.058 0.000 0.284 295 V C 0.729 176.788 176.094 -0.058 0.000 1.050 295 V CA -0.597 61.656 62.300 -0.078 0.000 0.981 295 V CB 1.678 33.451 31.823 -0.084 0.000 0.990 295 V HN 0.084 nan 8.190 nan 0.000 0.474 296 V N 4.753 124.634 119.914 -0.055 0.000 2.390 296 V HA 0.054 4.139 4.120 -0.058 0.000 0.260 296 V C 1.621 177.670 176.094 -0.076 0.000 1.043 296 V CA 0.122 62.388 62.300 -0.058 0.000 1.047 296 V CB 0.273 32.059 31.823 -0.062 0.000 1.066 296 V HN 0.949 nan 8.190 nan 0.000 0.481 297 E N 4.019 124.188 120.200 -0.052 0.000 2.301 297 E HA -0.237 4.078 4.350 -0.058 0.000 0.202 297 E C 2.109 178.635 176.600 -0.123 0.000 1.017 297 E CA 1.188 57.572 56.400 -0.027 0.000 0.831 297 E CB 0.099 29.823 29.700 0.040 0.000 0.742 297 E HN 0.571 nan 8.360 nan 0.000 0.491 298 R N -0.320 120.010 120.500 -0.283 0.000 2.189 298 R HA -0.056 4.249 4.340 -0.058 0.000 0.218 298 R C 2.044 178.032 176.300 -0.520 0.000 1.074 298 R CA 1.485 57.174 56.100 -0.684 0.000 0.991 298 R CB 0.038 30.045 30.300 -0.488 0.000 0.883 298 R HN 0.147 nan 8.270 nan 0.000 0.457 299 T N -2.632 111.773 114.554 -0.248 0.000 3.129 299 T HA 0.147 4.463 4.350 -0.058 0.000 0.251 299 T C 0.639 175.280 174.700 -0.099 0.000 1.117 299 T CA -0.216 61.791 62.100 -0.155 0.000 1.034 299 T CB 0.199 69.005 68.868 -0.103 0.000 0.968 299 T HN -0.207 nan 8.240 nan 0.000 0.526 300 V N 2.455 122.326 119.914 -0.072 0.000 2.470 300 V HA 0.266 4.351 4.120 -0.058 0.000 0.276 300 V C 0.156 176.277 176.094 0.046 0.000 1.040 300 V CA -0.210 62.084 62.300 -0.009 0.000 1.008 300 V CB 0.420 32.257 31.823 0.023 0.000 0.990 300 V HN 0.410 nan 8.190 nan 0.000 0.477 301 K N 5.171 125.554 120.400 -0.027 0.000 2.592 301 K HA 0.393 4.678 4.320 -0.058 0.000 0.212 301 K C 0.157 176.657 176.600 -0.167 0.000 1.013 301 K CA -0.338 55.908 56.287 -0.068 0.000 1.034 301 K CB 1.256 33.694 32.500 -0.103 0.000 1.292 301 K HN 0.503 nan 8.250 nan 0.000 0.521 302 K N 0.237 120.526 120.400 -0.185 0.000 2.355 302 K HA 0.164 4.449 4.320 -0.058 0.000 0.198 302 K C 0.011 176.391 176.600 -0.367 0.000 1.039 302 K CA 0.016 56.161 56.287 -0.237 0.000 1.075 302 K CB 0.612 32.985 32.500 -0.211 0.000 0.870 302 K HN 0.384 nan 8.250 nan 0.000 0.540 303 c N 1.422 119.754 118.600 -0.446 0.000 2.329 303 c HA 0.485 5.020 4.570 -0.058 0.000 0.329 303 c C -0.115 173.864 174.090 -0.185 0.000 1.275 303 c CA -1.057 54.916 56.329 -0.594 0.000 1.726 303 c CB -0.564 41.345 42.510 -1.001 0.000 2.291 303 c HN 0.137 nan 8.230 nan 0.000 0.514 304 F N 1.977 121.907 119.950 -0.034 0.000 2.377 304 F HA 0.654 5.144 4.527 -0.060 0.000 0.328 304 F C 0.679 176.713 175.800 0.390 0.000 1.094 304 F CA 0.048 58.141 58.000 0.156 0.000 1.093 304 F CB 0.966 39.968 39.000 0.003 0.000 1.214 304 F HN 0.702 nan 8.300 nan 0.000 0.518 305 A N 2.336 125.434 122.820 0.463 0.000 2.587 305 A HA 0.739 5.024 4.320 -0.058 0.000 0.293 305 A C -1.451 176.386 177.584 0.423 0.000 1.087 305 A CA -0.820 51.462 52.037 0.408 0.000 0.692 305 A CB 1.101 20.196 19.000 0.158 0.000 1.291 305 A HN 0.683 nan 8.150 nan 0.000 0.407 306 L N 1.213 122.708 121.223 0.452 0.000 2.380 306 L HA 0.343 4.648 4.340 -0.058 0.000 0.273 306 L C 0.595 177.806 176.870 0.567 0.000 1.138 306 L CA -0.024 55.143 54.840 0.545 0.000 0.832 306 L CB 0.779 43.170 42.059 0.555 0.000 1.124 306 L HN 0.744 nan 8.230 nan 0.000 0.454 307 E N 2.173 122.606 120.200 0.388 0.000 2.231 307 E HA 0.081 4.396 4.350 -0.058 0.000 0.277 307 E C 0.333 176.698 176.600 -0.391 0.000 0.999 307 E CA -0.398 56.103 56.400 0.168 0.000 0.827 307 E CB 1.914 31.705 29.700 0.152 0.000 1.101 307 E HN 0.443 nan 8.360 nan 0.000 0.393 308 K N 2.462 122.418 120.400 -0.741 0.000 2.026 308 K HA -0.119 4.166 4.320 -0.058 0.000 0.208 308 K C -0.173 175.965 176.600 -0.769 0.000 1.048 308 K CA 1.049 56.489 56.287 -1.412 0.000 0.929 308 K CB 0.099 32.151 32.500 -0.746 0.000 0.713 308 K HN 0.462 nan 8.250 nan 0.000 0.439 309 D N 0.962 121.117 120.400 -0.409 0.000 2.487 309 D HA -0.038 4.567 4.640 -0.058 0.000 0.243 309 D C 0.703 176.878 176.300 -0.210 0.000 1.154 309 D CA 0.845 54.698 54.000 -0.246 0.000 0.876 309 D CB 0.651 41.363 40.800 -0.146 0.000 1.161 309 D HN 0.320 nan 8.370 nan 0.000 0.478 310 L N 1.536 122.658 121.223 -0.169 0.000 4.885 310 L HA -0.257 4.048 4.340 -0.058 0.000 0.404 310 L C 1.086 177.890 176.870 -0.110 0.000 0.970 310 L CA 0.379 55.151 54.840 -0.114 0.000 1.426 310 L CB -1.720 40.292 42.059 -0.078 0.000 1.934 310 L HN 0.783 nan 8.230 nan 0.000 0.613 311 G N -1.102 107.586 108.800 -0.187 0.000 2.140 311 G HA2 -0.273 3.652 3.960 -0.058 0.000 0.211 311 G HA3 -0.273 3.652 3.960 -0.058 0.000 0.211 311 G C 0.294 175.227 174.900 0.055 0.000 1.013 311 G CA -0.278 44.765 45.100 -0.094 0.000 0.705 311 G HN 0.535 nan 8.290 nan 0.000 0.508 312 F N -2.768 117.186 119.950 0.007 0.000 3.074 312 F HA -0.297 4.203 4.527 -0.044 0.000 0.287 312 F C 1.792 177.647 175.800 0.091 0.000 0.932 312 F CA 1.517 59.549 58.000 0.053 0.000 0.995 312 F CB -1.662 37.340 39.000 0.002 0.000 0.966 312 F HN 0.912 nan 8.300 nan 0.000 0.721 313 V N -3.458 116.566 119.914 0.184 0.000 3.612 313 V HA 0.369 4.454 4.120 -0.058 0.000 0.268 313 V C 0.786 176.942 176.094 0.103 0.000 1.365 313 V CA 0.019 62.408 62.300 0.149 0.000 1.044 313 V CB 0.417 32.273 31.823 0.056 0.000 0.820 313 V HN 0.203 nan 8.190 nan 0.000 0.444 314 L N 0.470 121.755 121.223 0.104 0.000 2.334 314 L HA 0.576 4.881 4.340 -0.058 0.000 0.270 314 L C -0.477 176.583 176.870 0.317 0.000 1.018 314 L CA -0.651 54.200 54.840 0.017 0.000 0.811 314 L CB 1.518 43.574 42.059 -0.004 0.000 1.271 314 L HN 0.183 nan 8.230 nan 0.000 0.443 315 W N 2.077 123.489 121.300 0.186 0.000 2.576 315 W HA 0.740 5.364 4.660 -0.060 0.000 0.360 315 W C -0.291 176.407 176.519 0.299 0.000 1.109 315 W CA -0.994 56.524 57.345 0.289 0.000 1.237 315 W CB 1.127 30.794 29.460 0.344 0.000 1.369 315 W HN 0.253 nan 8.180 nan 0.000 0.609 316 I N 2.608 123.511 120.570 0.556 0.000 2.775 316 I HA 0.233 4.368 4.170 -0.058 0.000 0.295 316 I C -1.027 175.010 176.117 -0.133 0.000 1.287 316 I CA -0.790 60.648 61.300 0.231 0.000 1.029 316 I CB 1.805 39.895 38.000 0.151 0.000 1.282 316 I HN 0.421 nan 8.210 nan 0.000 0.426 317 N N 8.011 126.404 118.700 -0.513 0.000 2.479 317 N HA 0.549 5.254 4.740 -0.058 0.000 0.285 317 N C -1.512 173.769 175.510 -0.383 0.000 1.075 317 N CA -0.416 52.110 53.050 -0.873 0.000 0.967 317 N CB 2.030 39.821 38.487 -1.160 0.000 1.137 317 N HN 0.552 nan 8.380 nan 0.000 0.472 318 L N 0.376 121.450 121.223 -0.247 0.000 2.303 318 L HA 0.366 4.671 4.340 -0.058 0.000 0.256 318 L C -0.556 176.356 176.870 0.069 0.000 1.034 318 L CA -1.421 53.365 54.840 -0.089 0.000 0.832 318 L CB 1.155 43.126 42.059 -0.146 0.000 1.403 318 L HN 0.438 nan 8.230 nan 0.000 0.419 319 Y N 0.251 120.540 120.300 -0.018 0.000 2.650 319 Y HA -0.052 4.463 4.550 -0.057 0.000 0.331 319 Y C 1.010 176.975 175.900 0.109 0.000 1.165 319 Y CA -0.693 57.411 58.100 0.006 0.000 1.473 319 Y CB 0.703 39.171 38.460 0.013 0.000 1.224 319 Y HN 0.589 nan 8.280 nan 0.000 0.533 320 c N 4.279 122.744 118.600 -0.225 0.000 2.409 320 c HA -0.126 4.409 4.570 -0.058 0.000 0.284 320 c C 2.474 176.355 174.090 -0.349 0.000 1.354 320 c CA 1.345 57.472 56.329 -0.336 0.000 1.787 320 c CB -1.913 40.364 42.510 -0.387 0.000 1.900 320 c HN 0.957 nan 8.230 nan 0.000 0.520 321 A N -0.768 121.585 122.820 -0.779 0.000 2.208 321 A HA 0.017 4.302 4.320 -0.058 0.000 0.209 321 A C 1.119 178.615 177.584 -0.147 0.000 1.161 321 A CA 0.246 51.968 52.037 -0.526 0.000 0.782 321 A CB -0.307 18.243 19.000 -0.750 0.000 0.816 321 A HN 0.724 nan 8.150 nan 0.000 0.477 322 Q N 0.616 120.437 119.800 0.034 0.000 2.392 322 Q HA 0.167 4.472 4.340 -0.058 0.000 0.262 322 Q C -0.645 175.554 176.000 0.331 0.000 1.003 322 Q CA 0.448 56.383 55.803 0.220 0.000 0.888 322 Q CB 0.443 29.313 28.738 0.220 0.000 1.260 322 Q HN 0.323 nan 8.270 nan 0.000 0.435 323 K N 3.191 123.715 120.400 0.207 0.000 2.265 323 K HA 0.407 4.692 4.320 -0.058 0.000 0.267 323 K C -0.843 175.823 176.600 0.110 0.000 0.994 323 K CA -0.583 55.837 56.287 0.221 0.000 0.860 323 K CB 1.001 33.583 32.500 0.137 0.000 1.099 323 K HN 0.508 nan 8.250 nan 0.000 0.448 324 N N 2.586 121.332 118.700 0.078 0.000 2.455 324 N HA 0.446 5.151 4.740 -0.058 0.000 0.278 324 N C -2.777 172.775 175.510 0.071 0.000 1.291 324 N CA -1.608 51.365 53.050 -0.129 0.000 0.780 324 N CB 2.191 40.266 38.487 -0.688 0.000 1.520 324 N HN 0.250 nan 8.380 nan 0.000 0.486 325 P HA 0.369 nan 4.420 nan 0.000 0.277 325 P C -1.021 176.375 177.300 0.161 0.000 1.276 325 P CA 0.028 63.118 63.100 -0.016 0.000 0.788 325 P CB 0.580 32.215 31.700 -0.108 0.000 1.114 326 F N -3.900 115.936 119.950 -0.189 0.000 2.877 326 F HA 0.625 5.129 4.527 -0.038 0.000 0.319 326 F C -1.857 173.942 175.800 -0.001 0.000 1.174 326 F CA -1.364 56.649 58.000 0.022 0.000 0.903 326 F CB 0.393 39.466 39.000 0.121 0.000 1.357 326 F HN -0.015 nan 8.300 nan 0.000 0.472 327 V N 1.059 121.175 119.914 0.338 0.000 2.540 327 V HA 0.548 4.633 4.120 -0.058 0.000 0.302 327 V C -0.583 175.731 176.094 0.367 0.000 1.035 327 V CA -0.701 61.763 62.300 0.274 0.000 0.873 327 V CB 1.334 33.326 31.823 0.281 0.000 0.992 327 V HN 1.066 nan 8.190 nan 0.000 0.428 328 c N 4.044 122.851 118.600 0.346 0.000 2.358 328 c HA 0.761 5.296 4.570 -0.058 0.000 0.354 328 c C 0.103 174.395 174.090 0.337 0.000 1.183 328 c CA -0.781 55.768 56.329 0.367 0.000 2.150 328 c CB 1.301 44.100 42.510 0.482 0.000 2.361 328 c HN 0.954 nan 8.230 nan 0.000 0.535 329 K N 1.109 121.689 120.400 0.300 0.000 2.468 329 K HA 0.659 4.944 4.320 -0.058 0.000 0.252 329 K C -0.960 175.723 176.600 0.138 0.000 0.932 329 K CA 0.048 56.392 56.287 0.095 0.000 0.794 329 K CB 1.750 34.193 32.500 -0.096 0.000 1.241 329 K HN 0.968 nan 8.250 nan 0.000 0.428 330 S N 2.521 118.255 115.700 0.056 0.000 2.570 330 S HA 0.627 5.062 4.470 -0.058 0.000 0.270 330 S C -3.094 171.472 174.600 -0.057 0.000 1.149 330 S CA -1.378 56.813 58.200 -0.015 0.000 0.837 330 S CB 1.940 65.065 63.200 -0.124 0.000 1.124 330 S HN 0.362 nan 8.310 nan 0.000 0.465 331 P HA 0.399 nan 4.420 nan 0.000 0.274 331 P C -2.489 174.770 177.300 -0.068 0.000 1.237 331 P CA -1.308 61.768 63.100 -0.041 0.000 0.793 331 P CB -0.202 31.480 31.700 -0.029 0.000 0.977 332 P HA 0.110 nan 4.420 nan 0.000 0.269 332 P C -2.346 174.906 177.300 -0.081 0.000 1.215 332 P CA -0.935 62.131 63.100 -0.057 0.000 0.780 332 P CB -0.684 31.001 31.700 -0.024 0.000 0.898 333 P HA 0.000 nan 4.420 nan 0.000 0.216 333 P CA 0.000 63.040 63.100 -0.101 0.000 0.800 333 P CB 0.000 31.625 31.700 -0.124 0.000 0.726