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 1u0o_1_B DATA FIRST_RESID 201 DATA SEQUENCE DcPPDWSSYE GHcYRFFKEW MHWDDAEEFc TEQQTGAHLV SFQSKEEADF DATA SEQUENCE VRSLTSEMLK GDVVWIGLSD VWNKCRFEWT DGMEFDYDDY YLIAEYEcVA DATA SEQUENCE SKPTNNKWWI IPcTRFKNFV cEFQA 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 0.000 176.332 176.300 0.054 0.000 2.045 201 D CA 0.000 54.022 54.000 0.037 0.000 0.868 201 D CB 0.000 40.824 40.800 0.040 0.000 0.688 202 c N 4.203 122.840 118.600 0.063 0.000 2.642 202 c HA 0.352 4.919 4.570 -0.005 0.000 0.420 202 c C -1.622 172.541 174.090 0.122 0.000 1.349 202 c CA -0.656 55.727 56.329 0.091 0.000 1.821 202 c CB -0.496 42.127 42.510 0.188 0.000 2.637 202 c HN 0.508 nan 8.230 nan 0.000 0.605 203 P HA 0.165 nan 4.420 nan 0.000 0.271 203 P C -2.453 175.002 177.300 0.259 0.000 1.238 203 P CA -0.605 62.526 63.100 0.052 0.000 0.794 203 P CB -0.245 31.357 31.700 -0.162 0.000 0.959 204 P HA -0.018 nan 4.420 nan 0.000 0.269 204 P C -0.247 177.291 177.300 0.397 0.000 1.215 204 P CA 0.831 64.083 63.100 0.252 0.000 0.780 204 P CB 0.091 31.891 31.700 0.166 0.000 0.898 205 D N -1.215 119.336 120.400 0.252 0.000 3.068 205 D HA -0.154 4.483 4.640 -0.005 0.000 0.218 205 D C -1.071 175.217 176.300 -0.020 0.000 1.145 205 D CA 1.139 55.200 54.000 0.103 0.000 0.896 205 D CB -1.297 39.534 40.800 0.050 0.000 1.105 205 D HN 0.369 nan 8.370 nan 0.000 0.423 206 W N 0.495 121.844 121.300 0.081 0.000 2.883 206 W HA 0.491 5.149 4.660 -0.003 0.000 0.335 206 W C -0.212 176.398 176.519 0.152 0.000 1.083 206 W CA -0.465 56.953 57.345 0.121 0.000 1.233 206 W CB 1.474 31.034 29.460 0.166 0.000 1.412 206 W HN -0.346 nan 8.180 nan 0.000 0.490 207 S N 1.765 117.697 115.700 0.387 0.000 2.433 207 S HA 0.484 4.951 4.470 -0.005 0.000 0.310 207 S C 0.053 175.031 174.600 0.630 0.000 1.097 207 S CA -0.811 57.647 58.200 0.430 0.000 1.103 207 S CB 0.871 64.272 63.200 0.335 0.000 0.992 207 S HN 0.388 nan 8.310 nan 0.000 0.469 208 S N 2.580 118.543 115.700 0.438 0.000 2.614 208 S HA 0.672 5.139 4.470 -0.005 0.000 0.265 208 S C -0.738 173.956 174.600 0.155 0.000 1.303 208 S CA -0.512 57.877 58.200 0.315 0.000 1.000 208 S CB 0.443 63.725 63.200 0.138 0.000 0.935 208 S HN 0.794 nan 8.310 nan 0.000 0.551 209 Y N -0.503 119.742 120.300 -0.090 0.000 2.393 209 Y HA 0.197 4.744 4.550 -0.005 0.000 0.320 209 Y C -0.711 175.089 175.900 -0.167 0.000 1.241 209 Y CA -0.470 57.378 58.100 -0.419 0.000 1.122 209 Y CB 0.605 38.405 38.460 -1.100 0.000 1.322 209 Y HN 0.954 nan 8.280 nan 0.000 0.441 210 E N 4.645 124.362 120.200 -0.805 0.000 2.038 210 E HA -0.300 4.048 4.350 -0.005 0.000 0.181 210 E C 1.157 177.541 176.600 -0.361 0.000 1.383 210 E CA 1.635 57.702 56.400 -0.556 0.000 0.677 210 E CB -1.164 28.174 29.700 -0.604 0.000 1.051 210 E HN 1.311 nan 8.360 nan 0.000 0.317 211 G N -0.136 108.501 108.800 -0.272 0.000 2.304 211 G HA2 -0.321 3.637 3.960 -0.005 0.000 0.252 211 G HA3 -0.321 3.637 3.960 -0.005 0.000 0.252 211 G C 0.292 175.067 174.900 -0.208 0.000 1.014 211 G CA 0.683 45.628 45.100 -0.259 0.000 0.619 211 G HN 0.535 nan 8.290 nan 0.000 0.525 212 H N -0.456 118.621 119.070 0.012 0.000 2.530 212 H HA 0.738 5.291 4.556 -0.005 0.000 0.342 212 H C 0.110 175.353 175.328 -0.142 0.000 1.312 212 H CA -0.182 55.783 56.048 -0.139 0.000 1.376 212 H CB 1.009 30.659 29.762 -0.187 0.000 1.692 212 H HN 0.314 nan 8.280 nan 0.000 0.622 213 c N 1.455 119.871 118.600 -0.308 0.000 2.507 213 c HA 0.589 5.156 4.570 -0.005 0.000 0.319 213 c C -0.691 173.426 174.090 0.045 0.000 1.208 213 c CA -0.678 55.614 56.329 -0.062 0.000 1.619 213 c CB -0.394 41.816 42.510 -0.500 0.000 2.230 213 c HN 0.588 nan 8.230 nan 0.000 0.492 214 Y N 0.369 121.001 120.300 0.554 0.000 2.634 214 Y HA 0.826 5.373 4.550 -0.004 0.000 0.340 214 Y C 0.167 175.948 175.900 -0.197 0.000 1.058 214 Y CA -1.104 57.176 58.100 0.301 0.000 1.081 214 Y CB 1.298 39.906 38.460 0.246 0.000 1.295 214 Y HN 0.619 nan 8.280 nan 0.000 0.487 215 R N 1.168 121.447 120.500 -0.367 0.000 2.647 215 R HA 0.327 4.664 4.340 -0.005 0.000 0.260 215 R C -2.370 173.530 176.300 -0.667 0.000 1.154 215 R CA -0.590 54.986 56.100 -0.875 0.000 1.029 215 R CB 1.013 30.126 30.300 -1.978 0.000 1.262 215 R HN 0.599 nan 8.270 nan 0.000 0.437 216 F N 5.764 125.291 119.950 -0.704 0.000 2.421 216 F HA 0.483 5.008 4.527 -0.003 0.000 0.358 216 F C -1.437 173.870 175.800 -0.822 0.000 1.115 216 F CA -0.484 57.163 58.000 -0.588 0.000 1.160 216 F CB 0.399 39.152 39.000 -0.412 0.000 1.123 216 F HN 0.353 nan 8.300 nan 0.000 0.508 217 F N 5.426 124.610 119.950 -1.275 0.000 2.421 217 F HA 0.392 4.916 4.527 -0.004 0.000 0.337 217 F C 0.908 175.640 175.800 -1.780 0.000 1.105 217 F CA -0.670 56.479 58.000 -1.419 0.000 1.049 217 F CB 1.697 39.678 39.000 -1.699 0.000 1.139 217 F HN 0.408 nan 8.300 nan 0.000 0.479 218 K N 1.920 121.660 120.400 -1.100 0.000 2.500 218 K HA 0.108 4.425 4.320 -0.005 0.000 0.206 218 K C -0.001 176.029 176.600 -0.951 0.000 1.034 218 K CA -0.075 55.567 56.287 -1.076 0.000 1.179 218 K CB 0.141 32.252 32.500 -0.649 0.000 0.884 218 K HN 0.538 nan 8.250 nan 0.000 0.493 219 E N 0.229 119.962 120.200 -0.778 0.000 2.392 219 E HA 0.041 4.388 4.350 -0.005 0.000 0.256 219 E C -0.273 176.142 176.600 -0.307 0.000 1.145 219 E CA 0.162 56.337 56.400 -0.376 0.000 0.929 219 E CB 0.722 30.262 29.700 -0.267 0.000 0.998 219 E HN 0.167 nan 8.360 nan 0.000 0.442 220 W N 2.652 124.007 121.300 0.092 0.000 2.492 220 W HA 0.247 4.903 4.660 -0.007 0.000 0.287 220 W C -0.323 176.435 176.519 0.398 0.000 1.008 220 W CA -0.306 57.161 57.345 0.205 0.000 1.557 220 W CB 0.336 29.857 29.460 0.102 0.000 1.419 220 W HN 0.418 nan 8.180 nan 0.000 0.408 221 M N 0.346 120.245 119.600 0.499 0.000 2.745 221 M HA 0.551 5.028 4.480 -0.005 0.000 0.290 221 M C -0.409 175.969 176.300 0.130 0.000 1.262 221 M CA -1.127 54.334 55.300 0.268 0.000 0.795 221 M CB 1.936 34.489 32.600 -0.079 0.000 1.758 221 M HN 0.194 nan 8.290 nan 0.000 0.461 222 H N -1.924 117.112 119.070 -0.056 0.000 2.495 222 H HA 0.300 4.853 4.556 -0.005 0.000 0.350 222 H C 0.272 175.494 175.328 -0.176 0.000 1.202 222 H CA -0.741 55.313 56.048 0.011 0.000 1.322 222 H CB 0.313 29.971 29.762 -0.173 0.000 1.544 222 H HN 0.896 nan 8.280 nan 0.000 0.565 223 W N 1.464 122.435 121.300 -0.548 0.000 2.277 223 W HA -0.318 4.338 4.660 -0.005 0.000 0.327 223 W C 1.296 177.565 176.519 -0.416 0.000 1.284 223 W CA 2.639 59.335 57.345 -1.083 0.000 1.277 223 W CB -0.143 28.617 29.460 -1.167 0.000 1.141 223 W HN 0.749 nan 8.180 nan 0.000 0.482 224 D N -0.195 120.383 120.400 0.297 0.000 2.087 224 D HA -0.212 4.425 4.640 -0.005 0.000 0.192 224 D C 1.622 177.881 176.300 -0.068 0.000 0.993 224 D CA 2.044 56.191 54.000 0.243 0.000 0.828 224 D CB -0.935 40.090 40.800 0.375 0.000 0.968 224 D HN 0.177 nan 8.370 nan 0.000 0.448 225 D N 0.541 120.826 120.400 -0.191 0.000 2.149 225 D HA -0.106 4.531 4.640 -0.005 0.000 0.198 225 D C 1.970 178.017 176.300 -0.421 0.000 0.990 225 D CA 1.184 54.978 54.000 -0.344 0.000 0.839 225 D CB -0.310 40.143 40.800 -0.577 0.000 0.948 225 D HN 0.156 nan 8.370 nan 0.000 0.460 226 A N 0.842 123.280 122.820 -0.636 0.000 1.845 226 A HA -0.225 4.092 4.320 -0.005 0.000 0.215 226 A C 2.178 179.289 177.584 -0.789 0.000 1.195 226 A CA 1.993 53.417 52.037 -1.022 0.000 0.616 226 A CB -0.680 17.698 19.000 -1.036 0.000 0.832 226 A HN 0.163 nan 8.150 nan 0.000 0.443 227 E N 0.174 119.872 120.200 -0.837 0.000 2.038 227 E HA -0.240 4.107 4.350 -0.005 0.000 0.195 227 E C 1.994 178.410 176.600 -0.307 0.000 1.000 227 E CA 2.020 58.032 56.400 -0.648 0.000 0.803 227 E CB -0.437 28.747 29.700 -0.859 0.000 0.750 227 E HN 0.673 nan 8.360 nan 0.000 0.448 228 E N -1.189 118.871 120.200 -0.235 0.000 2.085 228 E HA -0.204 4.143 4.350 -0.005 0.000 0.194 228 E C 2.016 178.522 176.600 -0.156 0.000 0.994 228 E CA 1.114 57.427 56.400 -0.144 0.000 0.801 228 E CB -0.378 29.267 29.700 -0.092 0.000 0.743 228 E HN 0.386 nan 8.360 nan 0.000 0.453 229 F N 0.974 120.743 119.950 -0.301 0.000 2.126 229 F HA -0.280 4.244 4.527 -0.004 0.000 0.299 229 F C 2.335 178.002 175.800 -0.222 0.000 1.096 229 F CA 1.627 59.459 58.000 -0.281 0.000 1.255 229 F CB -0.505 38.265 39.000 -0.383 0.000 0.997 229 F HN 0.150 nan 8.300 nan 0.000 0.479 230 c N 0.283 118.882 118.600 -0.002 0.000 2.432 230 c HA -0.209 4.358 4.570 -0.005 0.000 0.277 230 c C 2.943 176.969 174.090 -0.107 0.000 1.249 230 c CA 1.900 58.267 56.329 0.064 0.000 1.725 230 c CB -1.598 40.975 42.510 0.104 0.000 2.028 230 c HN 0.709 nan 8.230 nan 0.000 0.477 231 T N -0.630 113.801 114.554 -0.206 0.000 2.881 231 T HA -0.159 4.188 4.350 -0.005 0.000 0.270 231 T C 1.052 175.602 174.700 -0.251 0.000 1.068 231 T CA 1.390 63.329 62.100 -0.268 0.000 1.131 231 T CB -0.492 68.231 68.868 -0.242 0.000 0.871 231 T HN 0.672 nan 8.240 nan 0.000 0.479 232 E N 0.578 120.605 120.200 -0.287 0.000 2.335 232 E HA 0.123 4.470 4.350 -0.005 0.000 0.191 232 E C 1.514 177.911 176.600 -0.338 0.000 1.077 232 E CA -0.233 55.984 56.400 -0.305 0.000 1.010 232 E CB 0.224 29.727 29.700 -0.330 0.000 1.141 232 E HN 0.517 nan 8.360 nan 0.000 0.452 233 Q N -0.241 119.394 119.800 -0.276 0.000 2.606 233 Q HA 0.169 4.506 4.340 -0.005 0.000 0.215 233 Q C 0.344 176.209 176.000 -0.226 0.000 0.908 233 Q CA 0.674 56.375 55.803 -0.170 0.000 0.908 233 Q CB 0.879 29.670 28.738 0.089 0.000 1.120 233 Q HN 0.122 nan 8.270 nan 0.000 0.628 234 Q N 1.476 121.064 119.800 -0.353 0.000 2.271 234 Q HA 0.288 4.625 4.340 -0.005 0.000 0.268 234 Q C -0.972 174.712 176.000 -0.527 0.000 1.021 234 Q CA -0.184 55.245 55.803 -0.624 0.000 0.802 234 Q CB 2.394 30.321 28.738 -1.352 0.000 1.282 234 Q HN 0.269 nan 8.270 nan 0.000 0.431 235 T N -1.063 113.249 114.554 -0.403 0.000 2.939 235 T HA 0.219 4.566 4.350 -0.005 0.000 0.312 235 T C 1.259 175.805 174.700 -0.255 0.000 1.064 235 T CA 0.768 62.704 62.100 -0.275 0.000 1.136 235 T CB 0.288 69.041 68.868 -0.190 0.000 1.035 235 T HN 0.949 nan 8.240 nan 0.000 0.538 236 G N 0.931 109.623 108.800 -0.180 0.000 2.179 236 G HA2 -0.028 3.929 3.960 -0.005 0.000 0.260 236 G HA3 -0.028 3.929 3.960 -0.005 0.000 0.260 236 G C 0.295 175.129 174.900 -0.110 0.000 0.977 236 G CA 0.057 45.112 45.100 -0.075 0.000 0.641 236 G HN 1.472 nan 8.290 nan 0.000 0.533 237 A N 0.179 122.855 122.820 -0.241 0.000 2.332 237 A HA 0.770 5.087 4.320 -0.005 0.000 0.258 237 A C 0.420 177.720 177.584 -0.473 0.000 1.087 237 A CA 0.281 52.251 52.037 -0.112 0.000 0.802 237 A CB 0.543 19.544 19.000 0.001 0.000 1.042 237 A HN 0.626 nan 8.150 nan 0.000 0.489 238 H N -0.583 118.544 119.070 0.095 0.000 2.950 238 H HA 0.354 4.906 4.556 -0.005 0.000 0.272 238 H C -0.872 174.478 175.328 0.036 0.000 1.495 238 H CA -0.650 55.410 56.048 0.020 0.000 1.183 238 H CB 0.618 30.382 29.762 0.003 0.000 1.867 238 H HN 0.555 nan 8.280 nan 0.000 0.597 239 L N 1.051 122.319 121.223 0.075 0.000 2.464 239 L HA 0.096 4.433 4.340 -0.005 0.000 0.264 239 L C 0.876 177.790 176.870 0.073 0.000 1.199 239 L CA -0.322 54.527 54.840 0.015 0.000 0.818 239 L CB 0.646 42.588 42.059 -0.194 0.000 1.102 239 L HN 0.190 nan 8.230 nan 0.000 0.473 240 V N 1.969 121.929 119.914 0.078 0.000 2.872 240 V HA 0.105 4.222 4.120 -0.005 0.000 0.307 240 V C 0.262 176.278 176.094 -0.130 0.000 1.072 240 V CA 0.050 62.390 62.300 0.066 0.000 1.148 240 V CB 1.397 33.298 31.823 0.131 0.000 0.954 240 V HN 0.876 nan 8.190 nan 0.000 0.490 241 S N 6.658 122.354 115.700 -0.006 0.000 2.532 241 S HA 0.603 5.070 4.470 -0.005 0.000 0.299 241 S C -0.932 173.813 174.600 0.241 0.000 1.105 241 S CA -0.638 57.549 58.200 -0.022 0.000 1.018 241 S CB 1.204 64.444 63.200 0.066 0.000 1.021 241 S HN 0.516 nan 8.310 nan 0.000 0.483 242 F N 2.875 122.951 119.950 0.210 0.000 2.313 242 F HA 0.303 4.827 4.527 -0.005 0.000 0.369 242 F C 1.661 177.637 175.800 0.293 0.000 1.109 242 F CA -1.004 57.166 58.000 0.284 0.000 1.132 242 F CB 1.225 40.462 39.000 0.396 0.000 1.291 242 F HN 0.608 nan 8.300 nan 0.000 0.496 243 Q N 1.639 121.697 119.800 0.430 0.000 2.033 243 Q HA -0.022 4.315 4.340 -0.005 0.000 0.196 243 Q C 0.873 177.013 176.000 0.234 0.000 0.970 243 Q CA 0.822 56.804 55.803 0.298 0.000 0.828 243 Q CB -0.016 28.883 28.738 0.268 0.000 0.895 243 Q HN 0.625 nan 8.270 nan 0.000 0.440 244 S N -0.726 115.100 115.700 0.209 0.000 2.689 244 S HA 0.400 4.867 4.470 -0.005 0.000 0.306 244 S C 0.584 175.228 174.600 0.073 0.000 1.104 244 S CA -0.863 57.415 58.200 0.130 0.000 0.973 244 S CB 2.483 65.757 63.200 0.123 0.000 1.121 244 S HN 0.102 nan 8.310 nan 0.000 0.523 245 K N 0.273 120.687 120.400 0.024 0.000 2.148 245 K HA -0.097 4.220 4.320 -0.005 0.000 0.204 245 K C 1.357 177.909 176.600 -0.081 0.000 1.050 245 K CA 1.435 57.699 56.287 -0.038 0.000 0.942 245 K CB -0.284 32.197 32.500 -0.032 0.000 0.724 245 K HN 0.639 nan 8.250 nan 0.000 0.446 246 E N 1.021 121.213 120.200 -0.013 0.000 2.085 246 E HA -0.224 4.123 4.350 -0.005 0.000 0.194 246 E C 1.759 178.272 176.600 -0.145 0.000 0.994 246 E CA 1.575 57.981 56.400 0.010 0.000 0.801 246 E CB -0.060 29.734 29.700 0.156 0.000 0.743 246 E HN 0.417 nan 8.360 nan 0.000 0.453 247 E N 0.162 120.251 120.200 -0.185 0.000 2.038 247 E HA -0.259 4.088 4.350 -0.005 0.000 0.195 247 E C 1.999 178.245 176.600 -0.589 0.000 1.000 247 E CA 1.179 57.289 56.400 -0.483 0.000 0.803 247 E CB -0.162 29.512 29.700 -0.043 0.000 0.750 247 E HN 0.247 nan 8.360 nan 0.000 0.448 248 A N 1.626 124.016 122.820 -0.716 0.000 1.859 248 A HA -0.281 4.036 4.320 -0.005 0.000 0.217 248 A C 1.908 179.126 177.584 -0.610 0.000 1.198 248 A CA 2.228 53.561 52.037 -1.173 0.000 0.629 248 A CB -0.958 17.598 19.000 -0.740 0.000 0.830 248 A HN 0.358 nan 8.150 nan 0.000 0.446 249 D N -1.310 118.882 120.400 -0.345 0.000 2.190 249 D HA -0.158 4.479 4.640 -0.005 0.000 0.200 249 D C 1.558 177.731 176.300 -0.212 0.000 0.992 249 D CA 1.416 55.290 54.000 -0.210 0.000 0.854 249 D CB -0.432 40.301 40.800 -0.111 0.000 0.936 249 D HN 0.510 nan 8.370 nan 0.000 0.462 250 F N 1.096 120.791 119.950 -0.425 0.000 2.206 250 F HA -0.118 4.407 4.527 -0.004 0.000 0.298 250 F C 2.056 177.608 175.800 -0.413 0.000 1.090 250 F CA 0.764 58.499 58.000 -0.441 0.000 1.323 250 F CB -0.150 38.381 39.000 -0.782 0.000 1.028 250 F HN -0.226 nan 8.300 nan 0.000 0.492 251 V N 1.302 120.858 119.914 -0.596 0.000 2.809 251 V HA -0.165 3.952 4.120 -0.005 0.000 0.256 251 V C 2.593 178.475 176.094 -0.353 0.000 1.080 251 V CA 1.599 63.618 62.300 -0.468 0.000 1.102 251 V CB -0.742 31.059 31.823 -0.037 0.000 0.705 251 V HN 0.321 nan 8.190 nan 0.000 0.475 252 R N 0.976 121.281 120.500 -0.325 0.000 2.092 252 R HA -0.149 4.189 4.340 -0.005 0.000 0.231 252 R C 2.522 178.650 176.300 -0.287 0.000 1.119 252 R CA 1.887 57.841 56.100 -0.243 0.000 0.970 252 R CB -0.317 29.872 30.300 -0.184 0.000 0.864 252 R HN 0.636 nan 8.270 nan 0.000 0.440 253 S N 0.363 115.862 115.700 -0.334 0.000 2.447 253 S HA -0.062 4.405 4.470 -0.005 0.000 0.233 253 S C 2.064 176.454 174.600 -0.350 0.000 1.006 253 S CA 0.747 58.765 58.200 -0.303 0.000 0.957 253 S CB -0.287 62.745 63.200 -0.279 0.000 0.773 253 S HN 0.376 nan 8.310 nan 0.000 0.507 254 L N 1.632 122.590 121.223 -0.441 0.000 2.240 254 L HA 0.078 4.415 4.340 -0.005 0.000 0.211 254 L C 1.237 177.773 176.870 -0.556 0.000 1.106 254 L CA 1.129 55.720 54.840 -0.416 0.000 0.793 254 L CB -0.838 40.990 42.059 -0.386 0.000 0.927 254 L HN 0.500 nan 8.230 nan 0.000 0.446 255 T N -3.389 110.805 114.554 -0.601 0.000 3.471 255 T HA 0.282 4.629 4.350 -0.005 0.000 0.355 255 T C 0.779 175.166 174.700 -0.521 0.000 1.775 255 T CA -0.017 61.567 62.100 -0.861 0.000 1.305 255 T CB 0.653 69.139 68.868 -0.636 0.000 1.171 255 T HN 0.229 nan 8.240 nan 0.000 0.776 256 S N 0.669 116.100 115.700 -0.449 0.000 2.619 256 S HA 0.136 4.603 4.470 -0.005 0.000 0.238 256 S C 1.213 175.686 174.600 -0.213 0.000 1.068 256 S CA -0.506 57.535 58.200 -0.265 0.000 0.926 256 S CB 0.027 63.105 63.200 -0.204 0.000 0.864 256 S HN 0.411 nan 8.310 nan 0.000 0.493 257 E N 2.515 122.572 120.200 -0.239 0.000 2.485 257 E HA 0.161 4.508 4.350 -0.005 0.000 0.194 257 E C 0.661 177.212 176.600 -0.082 0.000 1.098 257 E CA 0.115 56.441 56.400 -0.123 0.000 0.878 257 E CB -0.289 29.367 29.700 -0.073 0.000 0.939 257 E HN 0.807 nan 8.360 nan 0.000 0.503 258 M N -1.222 118.288 119.600 -0.151 0.000 2.598 258 M HA 0.375 4.852 4.480 -0.005 0.000 0.317 258 M C -0.037 176.242 176.300 -0.036 0.000 1.201 258 M CA -0.801 54.466 55.300 -0.055 0.000 0.971 258 M CB 1.430 33.973 32.600 -0.094 0.000 1.657 258 M HN -0.267 nan 8.290 nan 0.000 0.470 259 L N 1.377 122.610 121.223 0.017 0.000 2.456 259 L HA 0.091 4.428 4.340 -0.005 0.000 0.266 259 L C 0.278 177.140 176.870 -0.015 0.000 1.258 259 L CA 0.021 54.866 54.840 0.008 0.000 0.823 259 L CB -0.121 41.957 42.059 0.032 0.000 1.100 259 L HN 0.676 nan 8.230 nan 0.000 0.531 260 K N 0.412 120.804 120.400 -0.014 0.000 2.268 260 K HA 0.419 4.736 4.320 -0.005 0.000 0.276 260 K C 0.184 176.773 176.600 -0.018 0.000 1.080 260 K CA 0.623 56.899 56.287 -0.017 0.000 0.910 260 K CB 0.442 32.934 32.500 -0.014 0.000 1.163 260 K HN 0.685 nan 8.250 nan 0.000 0.465 261 G N 2.558 111.344 108.800 -0.023 0.000 2.205 261 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.180 261 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.180 261 G C -0.149 174.695 174.900 -0.092 0.000 1.004 261 G CA -0.371 44.700 45.100 -0.047 0.000 0.670 261 G HN 0.562 nan 8.290 nan 0.000 0.496 262 D N -0.463 119.901 120.400 -0.060 0.000 2.506 262 D HA 0.722 5.359 4.640 -0.005 0.000 0.272 262 D C 0.644 176.892 176.300 -0.086 0.000 1.214 262 D CA 0.534 54.492 54.000 -0.069 0.000 1.067 262 D CB 1.864 42.667 40.800 0.005 0.000 1.117 262 D HN 0.964 nan 8.370 nan 0.000 0.578 263 V N -2.313 117.544 119.914 -0.095 0.000 3.012 263 V HA 0.701 4.818 4.120 -0.005 0.000 0.307 263 V C -0.515 175.528 176.094 -0.085 0.000 1.166 263 V CA -1.080 61.176 62.300 -0.073 0.000 0.974 263 V CB 1.377 33.128 31.823 -0.121 0.000 1.040 263 V HN 0.340 nan 8.190 nan 0.000 0.428 264 V N -0.313 119.605 119.914 0.006 0.000 2.532 264 V HA 0.625 4.742 4.120 -0.005 0.000 0.295 264 V C -0.159 176.000 176.094 0.108 0.000 1.041 264 V CA -0.881 61.451 62.300 0.054 0.000 0.926 264 V CB 1.279 33.201 31.823 0.166 0.000 0.992 264 V HN 1.030 nan 8.190 nan 0.000 0.457 265 W N 3.619 124.984 121.300 0.109 0.000 2.210 265 W HA 0.549 5.207 4.660 -0.003 0.000 0.330 265 W C 0.008 176.508 176.519 -0.032 0.000 1.334 265 W CA -0.516 56.862 57.345 0.055 0.000 1.227 265 W CB 1.244 30.680 29.460 -0.039 0.000 1.178 265 W HN 0.749 nan 8.180 nan 0.000 0.560 266 I N -0.143 120.572 120.570 0.242 0.000 3.067 266 I HA 0.627 4.794 4.170 -0.005 0.000 0.312 266 I C 0.783 176.934 176.117 0.057 0.000 1.073 266 I CA -1.677 59.586 61.300 -0.062 0.000 1.016 266 I CB 0.724 38.452 38.000 -0.452 0.000 1.227 266 I HN 0.497 nan 8.210 nan 0.000 0.456 267 G N 2.810 111.588 108.800 -0.036 0.000 3.297 267 G HA2 0.328 4.285 3.960 -0.005 0.000 0.225 267 G HA3 0.328 4.285 3.960 -0.005 0.000 0.225 267 G C -0.143 174.888 174.900 0.217 0.000 1.171 267 G CA 0.163 45.333 45.100 0.117 0.000 1.652 267 G HN 0.467 nan 8.290 nan 0.000 0.564 268 L N 0.851 122.220 121.223 0.242 0.000 2.409 268 L HA 0.563 4.900 4.340 -0.005 0.000 0.272 268 L C -0.131 176.396 176.870 -0.571 0.000 0.980 268 L CA -0.693 54.090 54.840 -0.094 0.000 0.826 268 L CB 2.441 44.398 42.059 -0.170 0.000 1.268 268 L HN 0.185 nan 8.230 nan 0.000 0.407 269 S N -0.309 114.844 115.700 -0.911 0.000 2.632 269 S HA 0.512 4.979 4.470 -0.005 0.000 0.289 269 S C -0.522 173.524 174.600 -0.924 0.000 1.115 269 S CA -0.772 56.550 58.200 -1.463 0.000 0.889 269 S CB 1.902 63.693 63.200 -2.348 0.000 1.116 269 S HN 0.701 nan 8.310 nan 0.000 0.486 270 D N 0.203 119.975 120.400 -1.046 0.000 2.886 270 D HA -0.138 4.499 4.640 -0.005 0.000 0.221 270 D C 0.828 176.834 176.300 -0.490 0.000 1.227 270 D CA 0.987 54.551 54.000 -0.727 0.000 0.746 270 D CB -1.059 39.469 40.800 -0.452 0.000 0.935 270 D HN 1.098 nan 8.370 nan 0.000 0.399 271 V N -1.526 118.003 119.914 -0.642 0.000 3.461 271 V HA 0.130 4.247 4.120 -0.005 0.000 0.267 271 V C 1.690 177.427 176.094 -0.594 0.000 1.186 271 V CA 0.868 62.761 62.300 -0.678 0.000 1.154 271 V CB -0.781 30.499 31.823 -0.906 0.000 0.802 271 V HN 0.511 nan 8.190 nan 0.000 0.474 272 W N -0.543 120.714 121.300 -0.071 0.000 2.907 272 W HA 0.342 4.999 4.660 -0.005 0.000 0.271 272 W C 1.880 178.461 176.519 0.102 0.000 1.253 272 W CA -0.324 57.030 57.345 0.014 0.000 1.501 272 W CB 0.222 29.706 29.460 0.041 0.000 1.047 272 W HN 0.136 nan 8.180 nan 0.000 0.610 273 N N 0.717 119.579 118.700 0.270 0.000 2.336 273 N HA 0.033 4.770 4.740 -0.005 0.000 0.189 273 N C 0.949 176.553 175.510 0.157 0.000 1.113 273 N CA 0.617 53.840 53.050 0.289 0.000 0.858 273 N CB 0.151 38.769 38.487 0.218 0.000 0.970 273 N HN 0.302 nan 8.380 nan 0.000 0.471 274 K N -0.200 120.221 120.400 0.035 0.000 2.352 274 K HA 0.188 4.505 4.320 -0.005 0.000 0.194 274 K C 0.669 177.204 176.600 -0.109 0.000 1.038 274 K CA -0.029 56.231 56.287 -0.045 0.000 1.023 274 K CB 0.500 32.946 32.500 -0.091 0.000 0.840 274 K HN 0.035 nan 8.250 nan 0.000 0.519 275 C N 2.221 121.437 119.300 -0.140 0.000 2.767 275 C HA 0.117 4.574 4.460 -0.005 0.000 0.353 275 C C 0.758 175.462 174.990 -0.477 0.000 1.376 275 C CA -0.632 58.213 59.018 -0.287 0.000 2.284 275 C CB -0.258 27.281 27.740 -0.334 0.000 2.535 275 C HN 0.479 nan 8.230 nan 0.000 0.745 276 R N 0.086 120.354 120.500 -0.387 0.000 2.437 276 R HA 0.699 5.036 4.340 -0.005 0.000 0.310 276 R C -1.600 174.609 176.300 -0.151 0.000 0.955 276 R CA -0.282 55.749 56.100 -0.116 0.000 0.851 276 R CB 0.638 30.955 30.300 0.029 0.000 1.161 276 R HN 0.550 nan 8.270 nan 0.000 0.446 277 F N 1.029 121.277 119.950 0.497 0.000 2.461 277 F HA 0.542 5.066 4.527 -0.005 0.000 0.337 277 F C 0.176 176.183 175.800 0.345 0.000 1.079 277 F CA -0.744 57.420 58.000 0.272 0.000 1.032 277 F CB 1.394 40.434 39.000 0.067 0.000 1.327 277 F HN 0.713 nan 8.300 nan 0.000 0.491 278 E N -0.729 119.691 120.200 0.366 0.000 2.401 278 E HA 0.281 4.628 4.350 -0.005 0.000 0.283 278 E C -2.394 174.287 176.600 0.135 0.000 1.053 278 E CA -1.058 55.556 56.400 0.358 0.000 0.842 278 E CB 0.770 30.630 29.700 0.266 0.000 1.222 278 E HN 0.482 nan 8.360 nan 0.000 0.429 279 W N 1.249 122.694 121.300 0.242 0.000 2.436 279 W HA 0.336 4.993 4.660 -0.004 0.000 0.347 279 W C 1.821 178.400 176.519 0.099 0.000 1.136 279 W CA 0.272 57.698 57.345 0.134 0.000 1.286 279 W CB 1.508 31.040 29.460 0.121 0.000 1.253 279 W HN 0.762 nan 8.180 nan 0.000 0.617 280 T N -2.627 112.125 114.554 0.330 0.000 2.821 280 T HA -0.248 4.099 4.350 -0.005 0.000 0.267 280 T C 1.077 175.883 174.700 0.176 0.000 1.046 280 T CA 1.664 63.882 62.100 0.197 0.000 1.139 280 T CB -0.354 68.603 68.868 0.148 0.000 0.871 280 T HN 0.552 nan 8.240 nan 0.000 0.454 281 D N 1.843 122.358 120.400 0.191 0.000 2.352 281 D HA 0.121 4.758 4.640 -0.005 0.000 0.232 281 D C 1.582 177.950 176.300 0.112 0.000 1.055 281 D CA 0.602 54.667 54.000 0.108 0.000 0.891 281 D CB -1.055 39.772 40.800 0.044 0.000 0.897 281 D HN 0.652 nan 8.370 nan 0.000 0.529 282 G N 1.098 110.010 108.800 0.187 0.000 2.203 282 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.263 282 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.263 282 G C 0.248 175.239 174.900 0.153 0.000 1.012 282 G CA 0.433 45.637 45.100 0.174 0.000 0.749 282 G HN 0.536 nan 8.290 nan 0.000 0.512 283 M N 0.331 120.021 119.600 0.149 0.000 2.250 283 M HA 0.232 4.709 4.480 -0.005 0.000 0.337 283 M C 0.763 177.167 176.300 0.174 0.000 1.161 283 M CA 0.496 55.823 55.300 0.044 0.000 1.088 283 M CB 0.282 32.739 32.600 -0.239 0.000 1.639 283 M HN 0.336 nan 8.290 nan 0.000 0.447 284 E N 3.214 123.457 120.200 0.071 0.000 2.349 284 E HA 0.471 4.818 4.350 -0.005 0.000 0.262 284 E C -1.410 175.262 176.600 0.120 0.000 1.088 284 E CA -0.069 56.338 56.400 0.012 0.000 0.899 284 E CB 1.005 30.683 29.700 -0.038 0.000 1.044 284 E HN 0.511 nan 8.360 nan 0.000 0.420 285 F N -0.596 119.310 119.950 -0.073 0.000 2.725 285 F HA 0.248 4.773 4.527 -0.005 0.000 0.311 285 F C -1.614 174.010 175.800 -0.294 0.000 1.121 285 F CA -1.402 56.480 58.000 -0.198 0.000 0.978 285 F CB 0.764 39.624 39.000 -0.232 0.000 1.274 285 F HN 0.177 nan 8.300 nan 0.000 0.440 286 D N 2.267 122.635 120.400 -0.053 0.000 2.317 286 D HA 0.286 4.923 4.640 -0.005 0.000 0.234 286 D C 0.525 176.825 176.300 0.001 0.000 1.112 286 D CA -0.258 53.714 54.000 -0.048 0.000 0.840 286 D CB 0.625 41.422 40.800 -0.006 0.000 1.078 286 D HN 0.558 nan 8.370 nan 0.000 0.486 287 Y N 1.768 122.145 120.300 0.128 0.000 2.332 287 Y HA -0.247 4.300 4.550 -0.005 0.000 0.283 287 Y C 1.674 177.678 175.900 0.172 0.000 1.186 287 Y CA 1.175 59.408 58.100 0.221 0.000 1.266 287 Y CB 0.021 38.630 38.460 0.248 0.000 0.973 287 Y HN 0.530 nan 8.280 nan 0.000 0.548 288 D N -0.323 120.218 120.400 0.234 0.000 2.310 288 D HA -0.124 4.513 4.640 -0.005 0.000 0.212 288 D C 1.033 177.434 176.300 0.169 0.000 0.965 288 D CA 1.034 55.142 54.000 0.179 0.000 0.879 288 D CB -0.196 40.666 40.800 0.105 0.000 0.921 288 D HN 0.492 nan 8.370 nan 0.000 0.510 289 D N -0.721 119.747 120.400 0.113 0.000 2.340 289 D HA -0.040 4.597 4.640 -0.005 0.000 0.220 289 D C 0.542 177.070 176.300 0.380 0.000 1.039 289 D CA 0.159 54.245 54.000 0.143 0.000 0.866 289 D CB 0.045 40.864 40.800 0.032 0.000 0.913 289 D HN 0.450 nan 8.370 nan 0.000 0.523 290 Y N 0.307 120.706 120.300 0.165 0.000 2.774 290 Y HA -0.001 4.546 4.550 -0.005 0.000 0.305 290 Y C 1.279 177.295 175.900 0.193 0.000 1.067 290 Y CA -0.986 57.173 58.100 0.098 0.000 1.304 290 Y CB 0.252 38.724 38.460 0.020 0.000 1.209 290 Y HN -0.148 nan 8.280 nan 0.000 0.543 291 Y N 1.119 121.556 120.300 0.229 0.000 2.040 291 Y HA -0.268 4.279 4.550 -0.005 0.000 0.275 291 Y C 0.973 176.952 175.900 0.131 0.000 1.171 291 Y CA 1.850 60.048 58.100 0.163 0.000 1.123 291 Y CB -0.000 38.526 38.460 0.110 0.000 0.963 291 Y HN 0.113 nan 8.280 nan 0.000 0.493 292 L N 0.394 121.475 121.223 -0.237 0.000 3.083 292 L HA 0.150 4.487 4.340 -0.005 0.000 0.286 292 L C 1.183 177.963 176.870 -0.149 0.000 1.307 292 L CA -0.099 54.562 54.840 -0.299 0.000 0.897 292 L CB -0.546 41.239 42.059 -0.456 0.000 1.306 292 L HN 0.223 nan 8.230 nan 0.000 0.569 293 I N 0.852 121.343 120.570 -0.133 0.000 2.118 293 I HA -0.194 3.973 4.170 -0.005 0.000 0.241 293 I C 1.773 177.749 176.117 -0.235 0.000 1.070 293 I CA 1.408 62.535 61.300 -0.288 0.000 1.327 293 I CB 0.082 37.725 38.000 -0.595 0.000 1.034 293 I HN 0.400 nan 8.210 nan 0.000 0.405 294 A N -0.332 122.428 122.820 -0.100 0.000 2.240 294 A HA 0.300 4.617 4.320 -0.005 0.000 0.292 294 A C 0.423 178.042 177.584 0.058 0.000 1.121 294 A CA -0.477 51.555 52.037 -0.008 0.000 0.851 294 A CB 0.093 19.218 19.000 0.208 0.000 1.167 294 A HN 0.173 nan 8.150 nan 0.000 0.503 295 E N -1.079 119.189 120.200 0.114 0.000 2.374 295 E HA 0.120 4.467 4.350 -0.005 0.000 0.260 295 E C -1.460 175.286 176.600 0.242 0.000 1.101 295 E CA 0.123 56.618 56.400 0.160 0.000 0.907 295 E CB 0.887 30.684 29.700 0.162 0.000 1.014 295 E HN 0.519 nan 8.360 nan 0.000 0.427 296 Y N 2.117 122.442 120.300 0.042 0.000 2.802 296 Y HA 0.123 4.670 4.550 -0.005 0.000 0.330 296 Y C -0.248 175.628 175.900 -0.040 0.000 1.193 296 Y CA -0.139 57.941 58.100 -0.034 0.000 1.427 296 Y CB 0.094 38.500 38.460 -0.091 0.000 1.357 296 Y HN 0.274 nan 8.280 nan 0.000 0.501 297 E N 3.671 123.744 120.200 -0.213 0.000 2.212 297 E HA 0.505 4.852 4.350 -0.005 0.000 0.270 297 E C -0.903 175.391 176.600 -0.510 0.000 0.956 297 E CA -0.786 55.494 56.400 -0.200 0.000 0.825 297 E CB 1.796 31.537 29.700 0.068 0.000 1.167 297 E HN 0.440 nan 8.360 nan 0.000 0.400 298 c N 0.799 119.176 118.600 -0.372 0.000 3.108 298 c HA 0.526 5.093 4.570 -0.005 0.000 0.321 298 c C -0.307 173.754 174.090 -0.049 0.000 1.357 298 c CA -0.715 55.283 56.329 -0.553 0.000 1.562 298 c CB 1.592 43.428 42.510 -1.122 0.000 2.003 298 c HN 0.485 nan 8.230 nan 0.000 0.460 299 V N 1.697 121.610 119.914 -0.001 0.000 2.439 299 V HA 0.713 4.830 4.120 -0.005 0.000 0.282 299 V C 0.303 176.624 176.094 0.379 0.000 1.039 299 V CA -0.056 62.340 62.300 0.160 0.000 0.913 299 V CB 1.062 32.848 31.823 -0.063 0.000 0.983 299 V HN 1.052 nan 8.190 nan 0.000 0.460 300 A N 3.350 126.381 122.820 0.352 0.000 2.365 300 A HA 0.815 5.132 4.320 -0.005 0.000 0.318 300 A C -0.274 177.449 177.584 0.233 0.000 1.091 300 A CA -0.494 51.701 52.037 0.263 0.000 0.763 300 A CB 1.915 20.953 19.000 0.064 0.000 1.248 300 A HN 0.728 nan 8.150 nan 0.000 0.442 301 S N 0.638 116.429 115.700 0.151 0.000 2.608 301 S HA 0.559 5.026 4.470 -0.005 0.000 0.291 301 S C -0.376 174.390 174.600 0.277 0.000 1.146 301 S CA -0.556 57.802 58.200 0.264 0.000 1.043 301 S CB 0.871 64.211 63.200 0.233 0.000 1.037 301 S HN 0.609 nan 8.310 nan 0.000 0.520 302 K N 4.112 124.723 120.400 0.351 0.000 2.473 302 K HA 0.386 4.703 4.320 -0.005 0.000 0.246 302 K C -2.158 174.553 176.600 0.185 0.000 1.011 302 K CA -2.349 54.079 56.287 0.235 0.000 0.984 302 K CB 1.011 33.696 32.500 0.308 0.000 1.250 302 K HN 0.304 nan 8.250 nan 0.000 0.454 303 P HA -0.311 nan 4.420 nan 0.000 0.219 303 P C 1.092 178.407 177.300 0.025 0.000 1.158 303 P CA 1.926 65.055 63.100 0.047 0.000 0.895 303 P CB 0.114 31.786 31.700 -0.046 0.000 0.792 304 T N -1.121 113.447 114.554 0.023 0.000 2.544 304 T HA -0.256 4.091 4.350 -0.005 0.000 0.264 304 T C 1.330 176.052 174.700 0.036 0.000 1.096 304 T CA 2.102 64.212 62.100 0.016 0.000 1.181 304 T CB -1.669 67.213 68.868 0.024 0.000 0.864 304 T HN 0.207 nan 8.240 nan 0.000 0.415 305 N N 1.263 120.010 118.700 0.078 0.000 2.270 305 N HA 0.066 4.803 4.740 -0.005 0.000 0.198 305 N C 0.404 175.973 175.510 0.098 0.000 1.117 305 N CA 0.242 53.338 53.050 0.076 0.000 0.845 305 N CB -0.919 37.621 38.487 0.088 0.000 0.980 305 N HN 0.747 nan 8.380 nan 0.000 0.486 306 N N 0.284 119.070 118.700 0.145 0.000 2.705 306 N HA -0.217 4.521 4.740 -0.005 0.000 0.255 306 N C -1.317 174.353 175.510 0.266 0.000 1.008 306 N CA 0.444 53.632 53.050 0.229 0.000 0.742 306 N CB -0.550 38.017 38.487 0.133 0.000 0.906 306 N HN 0.479 nan 8.380 nan 0.000 0.541 307 K N 0.818 121.404 120.400 0.310 0.000 2.235 307 K HA 0.237 4.554 4.320 -0.005 0.000 0.266 307 K C -0.569 176.304 176.600 0.455 0.000 0.980 307 K CA -0.594 55.830 56.287 0.228 0.000 0.849 307 K CB 0.769 33.345 32.500 0.127 0.000 1.098 307 K HN 0.102 nan 8.250 nan 0.000 0.445 308 W N 2.548 123.858 121.300 0.016 0.000 2.316 308 W HA 0.180 4.837 4.660 -0.006 0.000 0.311 308 W C -0.578 175.877 176.519 -0.107 0.000 1.217 308 W CA -0.986 56.398 57.345 0.065 0.000 1.199 308 W CB 0.047 29.544 29.460 0.061 0.000 1.202 308 W HN 0.474 nan 8.180 nan 0.000 0.528 309 W N 4.218 125.684 121.300 0.277 0.000 2.429 309 W HA 0.511 5.168 4.660 -0.006 0.000 0.314 309 W C -0.199 176.429 176.519 0.182 0.000 1.062 309 W CA -0.737 56.724 57.345 0.193 0.000 1.211 309 W CB 0.744 30.284 29.460 0.133 0.000 1.305 309 W HN -0.035 nan 8.180 nan 0.000 0.476 310 I N 7.327 128.075 120.570 0.296 0.000 2.291 310 I HA 0.202 4.369 4.170 -0.005 0.000 0.290 310 I C 0.203 176.505 176.117 0.309 0.000 1.050 310 I CA -0.518 60.917 61.300 0.224 0.000 1.245 310 I CB -0.353 37.736 38.000 0.148 0.000 1.405 310 I HN 0.206 nan 8.210 nan 0.000 0.478 311 I N 4.911 125.673 120.570 0.320 0.000 3.206 311 I HA 0.719 4.886 4.170 -0.005 0.000 0.313 311 I C -2.903 173.387 176.117 0.288 0.000 1.103 311 I CA -3.240 58.251 61.300 0.319 0.000 0.985 311 I CB 0.818 39.000 38.000 0.304 0.000 1.240 311 I HN 0.084 nan 8.210 nan 0.000 0.464 312 P HA 0.211 nan 4.420 nan 0.000 0.271 312 P C 0.380 177.856 177.300 0.294 0.000 1.216 312 P CA -0.040 63.191 63.100 0.218 0.000 0.771 312 P CB 0.488 32.301 31.700 0.188 0.000 0.864 313 c N 0.985 119.673 118.600 0.147 0.000 2.466 313 c HA -0.067 4.500 4.570 -0.005 0.000 0.283 313 c C 2.069 176.277 174.090 0.196 0.000 1.472 313 c CA 1.272 57.651 56.329 0.083 0.000 1.765 313 c CB -1.941 40.513 42.510 -0.093 0.000 1.724 313 c HN 0.615 nan 8.230 nan 0.000 0.560 314 T N -1.667 112.987 114.554 0.166 0.000 3.194 314 T HA 0.078 4.425 4.350 -0.005 0.000 0.251 314 T C 0.595 175.329 174.700 0.055 0.000 1.132 314 T CA 0.086 62.211 62.100 0.041 0.000 1.028 314 T CB -0.163 68.718 68.868 0.022 0.000 0.976 314 T HN 0.537 nan 8.240 nan 0.000 0.535 315 R N 0.671 121.334 120.500 0.272 0.000 2.410 315 R HA 0.437 4.774 4.340 -0.005 0.000 0.288 315 R C -0.970 175.453 176.300 0.205 0.000 1.051 315 R CA -0.633 55.604 56.100 0.227 0.000 1.021 315 R CB 0.565 31.000 30.300 0.225 0.000 1.032 315 R HN 0.241 nan 8.270 nan 0.000 0.481 316 F N 2.725 122.851 119.950 0.293 0.000 2.444 316 F HA 0.257 4.781 4.527 -0.005 0.000 0.360 316 F C 0.760 176.723 175.800 0.272 0.000 1.106 316 F CA 0.061 58.262 58.000 0.335 0.000 1.170 316 F CB 0.485 39.661 39.000 0.294 0.000 1.113 316 F HN 0.061 nan 8.300 nan 0.000 0.521 317 K N 2.197 122.737 120.400 0.232 0.000 2.444 317 K HA 0.391 4.708 4.320 -0.005 0.000 0.252 317 K C -0.699 175.865 176.600 -0.060 0.000 0.993 317 K CA -1.126 55.097 56.287 -0.107 0.000 0.847 317 K CB 2.023 33.957 32.500 -0.944 0.000 1.340 317 K HN 0.519 nan 8.250 nan 0.000 0.446 318 N N 0.156 118.709 118.700 -0.244 0.000 2.463 318 N HA 0.507 5.244 4.740 -0.005 0.000 0.270 318 N C -0.700 174.787 175.510 -0.038 0.000 1.205 318 N CA -0.362 52.432 53.050 -0.427 0.000 0.974 318 N CB 0.518 38.712 38.487 -0.487 0.000 1.197 318 N HN 0.327 nan 8.380 nan 0.000 0.504 319 F N -1.993 117.819 119.950 -0.231 0.000 2.754 319 F HA 0.750 5.275 4.527 -0.004 0.000 0.320 319 F C -1.380 174.447 175.800 0.046 0.000 1.156 319 F CA -1.086 56.910 58.000 -0.007 0.000 0.950 319 F CB 0.608 39.636 39.000 0.046 0.000 1.388 319 F HN 0.017 nan 8.300 nan 0.000 0.485 320 V N 0.737 120.854 119.914 0.339 0.000 2.577 320 V HA 0.501 4.618 4.120 -0.005 0.000 0.303 320 V C -0.581 175.721 176.094 0.346 0.000 1.042 320 V CA -0.801 61.650 62.300 0.252 0.000 0.872 320 V CB 1.043 33.013 31.823 0.245 0.000 0.998 320 V HN 1.112 nan 8.190 nan 0.000 0.423 321 c N 3.090 121.906 118.600 0.360 0.000 2.345 321 c HA 0.862 5.429 4.570 -0.005 0.000 0.370 321 c C 0.184 174.511 174.090 0.394 0.000 1.209 321 c CA -0.286 56.305 56.329 0.437 0.000 2.133 321 c CB 1.339 44.261 42.510 0.687 0.000 2.293 321 c HN 1.029 nan 8.230 nan 0.000 0.544 322 E N -0.170 120.266 120.200 0.394 0.000 2.390 322 E HA 0.676 5.023 4.350 -0.005 0.000 0.280 322 E C -1.744 174.991 176.600 0.225 0.000 0.992 322 E CA -0.382 56.117 56.400 0.165 0.000 0.790 322 E CB 2.089 31.738 29.700 -0.084 0.000 1.248 322 E HN 0.676 nan 8.360 nan 0.000 0.447 323 F N 0.676 120.555 119.950 -0.118 0.000 2.878 323 F HA 0.243 4.767 4.527 -0.005 0.000 0.322 323 F C -0.871 174.885 175.800 -0.073 0.000 1.154 323 F CA -0.437 57.486 58.000 -0.128 0.000 0.896 323 F CB 0.562 39.487 39.000 -0.125 0.000 1.313 323 F HN 0.434 nan 8.300 nan 0.000 0.451 324 Q N 1.603 121.414 119.800 0.018 0.000 2.143 324 Q HA 0.817 5.154 4.340 -0.005 0.000 0.242 324 Q C -0.197 175.909 176.000 0.176 0.000 0.790 324 Q CA 0.216 56.045 55.803 0.043 0.000 0.954 324 Q CB 1.777 30.747 28.738 0.387 0.000 1.155 324 Q HN 1.392 nan 8.270 nan 0.000 0.474 325 A N 0.000 123.064 122.820 0.406 0.000 2.254 325 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 325 A CA 0.000 52.198 52.037 0.268 0.000 0.836 325 A CB 0.000 19.082 19.000 0.136 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486