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 1j34_1_B DATA FIRST_RESID 201 DATA SEQUENCE DcPSDWSSYE GHcYKPFSEP KNWADAENFc TQQHAGGHLV SFQSSEEADF DATA SEQUENCE VVKLAFQTFG HSIFWMGLSN VWNQCNWQWS NAAMLRYKAW AEESYcVYFK DATA SEQUENCE STNNKWRSRA cRMMAQFVcE FQA 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 0.000 176.333 176.300 0.055 0.000 2.045 201 D CA 0.000 54.025 54.000 0.042 0.000 0.868 201 D CB 0.000 40.827 40.800 0.044 0.000 0.688 202 c N 3.064 121.699 118.600 0.059 0.000 2.656 202 c HA 0.452 5.006 4.570 -0.027 0.000 0.391 202 c C -1.640 172.523 174.090 0.123 0.000 1.300 202 c CA -0.783 55.587 56.329 0.070 0.000 2.302 202 c CB -0.220 42.348 42.510 0.097 0.000 2.655 202 c HN 0.475 nan 8.230 nan 0.000 0.656 203 P HA 0.054 nan 4.420 nan 0.000 0.268 203 P C 0.787 178.256 177.300 0.282 0.000 1.208 203 P CA 0.303 63.514 63.100 0.184 0.000 0.777 203 P CB 0.475 32.267 31.700 0.153 0.000 0.875 204 S N 0.919 116.750 115.700 0.218 0.000 2.407 204 S HA -0.233 4.221 4.470 -0.027 0.000 0.235 204 S C 1.141 175.865 174.600 0.206 0.000 1.036 204 S CA 1.755 60.063 58.200 0.181 0.000 1.013 204 S CB -0.922 62.356 63.200 0.129 0.000 0.820 204 S HN 0.623 nan 8.310 nan 0.000 0.476 205 D N -1.219 119.360 120.400 0.299 0.000 2.328 205 D HA 0.101 4.725 4.640 -0.027 0.000 0.221 205 D C -0.205 176.181 176.300 0.143 0.000 1.072 205 D CA -0.216 53.899 54.000 0.192 0.000 0.850 205 D CB -0.318 40.571 40.800 0.148 0.000 0.922 205 D HN 0.534 nan 8.370 nan 0.000 0.516 206 W N 0.585 121.942 121.300 0.095 0.000 2.762 206 W HA 0.552 5.195 4.660 -0.027 0.000 0.355 206 W C -0.100 176.493 176.519 0.122 0.000 1.124 206 W CA -0.833 56.581 57.345 0.115 0.000 1.141 206 W CB 1.354 30.897 29.460 0.137 0.000 1.432 206 W HN -0.395 nan 8.180 nan 0.000 0.586 207 S N 0.692 116.651 115.700 0.432 0.000 2.473 207 S HA 0.461 4.915 4.470 -0.027 0.000 0.307 207 S C -0.585 174.310 174.600 0.492 0.000 1.094 207 S CA -0.702 57.748 58.200 0.416 0.000 1.070 207 S CB 1.666 65.109 63.200 0.405 0.000 1.019 207 S HN 0.329 nan 8.310 nan 0.000 0.480 208 S N 2.322 118.226 115.700 0.340 0.000 2.525 208 S HA 0.651 5.105 4.470 -0.027 0.000 0.278 208 S C -1.388 173.235 174.600 0.038 0.000 1.234 208 S CA -0.324 57.995 58.200 0.198 0.000 1.058 208 S CB 0.344 63.601 63.200 0.095 0.000 0.983 208 S HN 0.652 nan 8.310 nan 0.000 0.495 209 Y N 3.123 123.311 120.300 -0.186 0.000 2.348 209 Y HA 0.269 4.803 4.550 -0.027 0.000 0.321 209 Y C -0.478 175.301 175.900 -0.201 0.000 1.163 209 Y CA -0.575 57.206 58.100 -0.532 0.000 1.070 209 Y CB 0.834 38.405 38.460 -1.482 0.000 1.250 209 Y HN 0.790 nan 8.280 nan 0.000 0.425 210 E N 4.481 124.144 120.200 -0.895 0.000 2.165 210 E HA -0.240 4.094 4.350 -0.027 0.000 0.203 210 E C 1.141 177.526 176.600 -0.358 0.000 1.335 210 E CA 1.759 57.758 56.400 -0.669 0.000 0.708 210 E CB -1.378 27.785 29.700 -0.896 0.000 1.105 210 E HN 1.432 nan 8.360 nan 0.000 0.346 211 G N -0.400 108.279 108.800 -0.200 0.000 2.184 211 G HA2 -0.346 3.598 3.960 -0.027 0.000 0.264 211 G HA3 -0.346 3.598 3.960 -0.027 0.000 0.264 211 G C 0.163 175.120 174.900 0.094 0.000 0.975 211 G CA 0.847 45.903 45.100 -0.073 0.000 0.642 211 G HN 0.630 nan 8.290 nan 0.000 0.536 212 H N -1.563 117.450 119.070 -0.094 0.000 2.771 212 H HA 0.616 5.156 4.556 -0.027 0.000 0.367 212 H C -0.524 174.608 175.328 -0.328 0.000 1.172 212 H CA -0.690 55.215 56.048 -0.238 0.000 1.186 212 H CB 2.024 31.652 29.762 -0.222 0.000 1.790 212 H HN 0.243 nan 8.280 nan 0.000 0.556 213 c N 2.244 120.442 118.600 -0.670 0.000 2.379 213 c HA 0.451 5.005 4.570 -0.027 0.000 0.323 213 c C -1.056 172.837 174.090 -0.328 0.000 1.262 213 c CA -0.831 55.176 56.329 -0.537 0.000 1.581 213 c CB -0.692 41.067 42.510 -1.252 0.000 2.221 213 c HN 0.584 nan 8.230 nan 0.000 0.497 214 Y N 0.994 121.541 120.300 0.411 0.000 2.499 214 Y HA 0.703 5.237 4.550 -0.027 0.000 0.347 214 Y C 0.034 176.074 175.900 0.234 0.000 0.987 214 Y CA -0.908 57.455 58.100 0.437 0.000 1.044 214 Y CB 1.413 40.121 38.460 0.413 0.000 1.245 214 Y HN 0.560 nan 8.280 nan 0.000 0.461 215 K N 4.092 124.529 120.400 0.061 0.000 2.588 215 K HA 0.404 4.708 4.320 -0.027 0.000 0.250 215 K C -3.445 173.039 176.600 -0.192 0.000 0.972 215 K CA -1.867 54.181 56.287 -0.398 0.000 0.821 215 K CB 2.426 34.065 32.500 -1.435 0.000 1.249 215 K HN 0.305 nan 8.250 nan 0.000 0.442 216 P HA 0.355 nan 4.420 nan 0.000 0.286 216 P C -1.129 176.082 177.300 -0.150 0.000 1.261 216 P CA -0.428 62.711 63.100 0.065 0.000 0.821 216 P CB 0.730 32.552 31.700 0.203 0.000 1.013 217 F N -0.033 119.721 119.950 -0.328 0.000 2.563 217 F HA 0.253 4.764 4.527 -0.027 0.000 0.316 217 F C 1.555 176.775 175.800 -0.966 0.000 1.076 217 F CA -0.316 57.308 58.000 -0.627 0.000 0.921 217 F CB 1.970 40.316 39.000 -1.090 0.000 1.209 217 F HN 0.265 nan 8.300 nan 0.000 0.462 218 S N -1.093 114.143 115.700 -0.773 0.000 2.517 218 S HA 0.137 4.591 4.470 -0.027 0.000 0.214 218 S C 0.060 174.395 174.600 -0.441 0.000 0.991 218 S CA -0.278 57.395 58.200 -0.879 0.000 0.906 218 S CB -0.537 62.142 63.200 -0.869 0.000 0.789 218 S HN 0.579 nan 8.310 nan 0.000 0.513 219 E N 3.712 123.743 120.200 -0.281 0.000 2.328 219 E HA 0.265 4.599 4.350 -0.027 0.000 0.265 219 E C -2.694 173.859 176.600 -0.079 0.000 1.057 219 E CA -1.536 54.773 56.400 -0.151 0.000 0.916 219 E CB 0.016 29.634 29.700 -0.138 0.000 0.993 219 E HN 0.309 nan 8.360 nan 0.000 0.446 220 P HA 0.050 nan 4.420 nan 0.000 0.271 220 P C -0.902 176.383 177.300 -0.025 0.000 1.226 220 P CA 0.152 63.203 63.100 -0.082 0.000 0.765 220 P CB 0.663 32.295 31.700 -0.114 0.000 0.835 221 K N 2.015 122.440 120.400 0.041 0.000 2.536 221 K HA 0.349 4.653 4.320 -0.027 0.000 0.269 221 K C -0.286 176.410 176.600 0.161 0.000 0.965 221 K CA -1.037 55.253 56.287 0.004 0.000 0.860 221 K CB 1.529 33.927 32.500 -0.171 0.000 1.423 221 K HN 0.333 nan 8.250 nan 0.000 0.438 222 N N -0.612 118.129 118.700 0.068 0.000 2.347 222 N HA 0.029 4.753 4.740 -0.027 0.000 0.253 222 N C 0.581 175.993 175.510 -0.164 0.000 1.274 222 N CA -0.452 52.681 53.050 0.137 0.000 0.941 222 N CB 0.253 38.758 38.487 0.029 0.000 1.200 222 N HN 0.733 nan 8.380 nan 0.000 0.514 223 W N 0.234 121.082 121.300 -0.753 0.000 2.333 223 W HA -0.125 4.520 4.660 -0.026 0.000 0.316 223 W C 2.241 178.353 176.519 -0.678 0.000 1.215 223 W CA 2.910 59.474 57.345 -1.301 0.000 1.278 223 W CB -0.666 27.954 29.460 -1.400 0.000 1.154 223 W HN 0.696 nan 8.180 nan 0.000 0.486 224 A N 0.131 122.870 122.820 -0.136 0.000 1.883 224 A HA -0.260 4.044 4.320 -0.027 0.000 0.217 224 A C 1.688 179.079 177.584 -0.321 0.000 1.186 224 A CA 2.274 54.227 52.037 -0.141 0.000 0.624 224 A CB -1.122 17.872 19.000 -0.009 0.000 0.822 224 A HN 0.337 nan 8.150 nan 0.000 0.444 225 D N -0.085 120.143 120.400 -0.286 0.000 2.178 225 D HA 0.001 4.625 4.640 -0.027 0.000 0.202 225 D C 2.189 178.231 176.300 -0.431 0.000 0.974 225 D CA 1.384 55.222 54.000 -0.271 0.000 0.841 225 D CB -0.413 40.271 40.800 -0.195 0.000 0.953 225 D HN 0.441 nan 8.370 nan 0.000 0.478 226 A N 0.934 123.347 122.820 -0.679 0.000 1.873 226 A HA -0.191 4.113 4.320 -0.027 0.000 0.215 226 A C 2.156 179.230 177.584 -0.850 0.000 1.186 226 A CA 1.839 53.214 52.037 -1.104 0.000 0.616 226 A CB -0.521 17.758 19.000 -1.200 0.000 0.823 226 A HN 0.163 nan 8.150 nan 0.000 0.442 227 E N 0.813 120.476 120.200 -0.894 0.000 2.058 227 E HA -0.241 4.093 4.350 -0.027 0.000 0.194 227 E C 1.804 178.179 176.600 -0.376 0.000 0.997 227 E CA 1.970 57.943 56.400 -0.711 0.000 0.801 227 E CB -0.504 28.553 29.700 -1.070 0.000 0.746 227 E HN 0.609 nan 8.360 nan 0.000 0.450 228 N N -0.874 117.632 118.700 -0.323 0.000 2.069 228 N HA -0.184 4.539 4.740 -0.027 0.000 0.191 228 N C 1.675 177.096 175.510 -0.148 0.000 1.031 228 N CA 1.551 54.489 53.050 -0.188 0.000 0.852 228 N CB -0.556 37.844 38.487 -0.144 0.000 1.018 228 N HN 0.292 nan 8.380 nan 0.000 0.423 229 F N 0.590 120.349 119.950 -0.320 0.000 2.126 229 F HA -0.204 4.307 4.527 -0.027 0.000 0.299 229 F C 2.274 177.941 175.800 -0.221 0.000 1.096 229 F CA 1.301 59.136 58.000 -0.273 0.000 1.255 229 F CB -0.606 38.175 39.000 -0.365 0.000 0.997 229 F HN 0.147 nan 8.300 nan 0.000 0.479 230 c N 0.313 118.866 118.600 -0.077 0.000 2.425 230 c HA -0.197 4.357 4.570 -0.027 0.000 0.277 230 c C 2.943 176.973 174.090 -0.100 0.000 1.280 230 c CA 1.802 58.118 56.329 -0.021 0.000 1.744 230 c CB -1.637 40.906 42.510 0.056 0.000 1.989 230 c HN 0.720 nan 8.230 nan 0.000 0.491 231 T N -0.958 113.481 114.554 -0.191 0.000 2.929 231 T HA -0.203 4.131 4.350 -0.027 0.000 0.271 231 T C 1.393 175.967 174.700 -0.210 0.000 1.085 231 T CA 1.453 63.407 62.100 -0.243 0.000 1.125 231 T CB -0.420 68.309 68.868 -0.232 0.000 0.874 231 T HN 0.704 nan 8.240 nan 0.000 0.494 232 Q N -0.156 119.500 119.800 -0.240 0.000 2.392 232 Q HA 0.158 4.482 4.340 -0.027 0.000 0.203 232 Q C 2.069 177.923 176.000 -0.243 0.000 0.917 232 Q CA 0.178 55.828 55.803 -0.254 0.000 0.939 232 Q CB 0.186 28.747 28.738 -0.296 0.000 1.063 232 Q HN 0.438 nan 8.270 nan 0.000 0.516 233 Q N -0.363 119.330 119.800 -0.179 0.000 2.389 233 Q HA 0.058 4.382 4.340 -0.027 0.000 0.204 233 Q C 0.260 176.357 176.000 0.162 0.000 0.944 233 Q CA 0.885 56.725 55.803 0.061 0.000 0.908 233 Q CB 0.495 29.431 28.738 0.331 0.000 1.002 233 Q HN 0.302 nan 8.270 nan 0.000 0.493 234 H N -2.002 116.963 119.070 -0.176 0.000 3.020 234 H HA 0.332 4.872 4.556 -0.027 0.000 0.303 234 H C -1.476 173.568 175.328 -0.474 0.000 1.332 234 H CA -0.271 55.493 56.048 -0.473 0.000 1.282 234 H CB 0.952 30.085 29.762 -1.048 0.000 1.928 234 H HN -0.020 nan 8.280 nan 0.000 0.519 235 A N 0.730 123.193 122.820 -0.595 0.000 2.546 235 A HA 0.417 4.721 4.320 -0.027 0.000 0.243 235 A C 1.473 178.970 177.584 -0.145 0.000 1.063 235 A CA 1.205 53.054 52.037 -0.313 0.000 0.757 235 A CB -0.807 17.989 19.000 -0.339 0.000 0.991 235 A HN 1.692 nan 8.150 nan 0.000 0.503 236 G N 1.739 110.458 108.800 -0.134 0.000 2.155 236 G HA2 0.004 3.948 3.960 -0.027 0.000 0.257 236 G HA3 0.004 3.948 3.960 -0.027 0.000 0.257 236 G C 0.814 175.656 174.900 -0.097 0.000 0.983 236 G CA 0.614 45.672 45.100 -0.070 0.000 0.676 236 G HN 1.959 nan 8.290 nan 0.000 0.528 237 G N -0.642 108.052 108.800 -0.176 0.000 2.442 237 G HA2 0.545 4.489 3.960 -0.027 0.000 0.249 237 G HA3 0.545 4.489 3.960 -0.027 0.000 0.249 237 G C -0.280 174.389 174.900 -0.385 0.000 1.263 237 G CA 0.028 45.089 45.100 -0.064 0.000 0.846 237 G HN 0.513 nan 8.290 nan 0.000 0.555 238 H N 0.085 119.237 119.070 0.136 0.000 2.981 238 H HA 0.226 4.766 4.556 -0.027 0.000 0.327 238 H C -0.345 175.037 175.328 0.090 0.000 1.342 238 H CA -0.689 55.393 56.048 0.056 0.000 1.123 238 H CB 1.311 31.099 29.762 0.043 0.000 1.851 238 H HN 0.317 nan 8.280 nan 0.000 0.531 239 L N 1.207 122.514 121.223 0.141 0.000 2.483 239 L HA 0.012 4.336 4.340 -0.027 0.000 0.276 239 L C 0.960 177.944 176.870 0.189 0.000 1.213 239 L CA -0.112 54.801 54.840 0.121 0.000 0.843 239 L CB 0.517 42.538 42.059 -0.064 0.000 1.107 239 L HN 0.239 nan 8.230 nan 0.000 0.487 240 V N 3.150 123.206 119.914 0.237 0.000 2.788 240 V HA 0.055 4.158 4.120 -0.027 0.000 0.307 240 V C 0.379 176.472 176.094 -0.002 0.000 1.069 240 V CA 0.113 62.545 62.300 0.220 0.000 1.173 240 V CB 1.283 33.313 31.823 0.345 0.000 0.925 240 V HN 0.891 nan 8.190 nan 0.000 0.492 241 S N 6.919 122.665 115.700 0.077 0.000 2.500 241 S HA 0.712 5.166 4.470 -0.027 0.000 0.301 241 S C -1.080 173.651 174.600 0.217 0.000 1.092 241 S CA -0.688 57.518 58.200 0.010 0.000 1.030 241 S CB 1.544 64.812 63.200 0.114 0.000 1.031 241 S HN 0.468 nan 8.310 nan 0.000 0.483 242 F N 1.896 121.980 119.950 0.223 0.000 2.361 242 F HA 0.486 4.997 4.527 -0.027 0.000 0.364 242 F C 1.018 176.996 175.800 0.297 0.000 1.117 242 F CA -1.114 57.052 58.000 0.276 0.000 1.071 242 F CB 1.566 40.765 39.000 0.333 0.000 1.188 242 F HN 0.578 nan 8.300 nan 0.000 0.464 243 Q N 0.989 121.048 119.800 0.432 0.000 2.356 243 Q HA 0.173 4.497 4.340 -0.027 0.000 0.205 243 Q C 0.060 176.195 176.000 0.224 0.000 0.901 243 Q CA 0.011 55.990 55.803 0.294 0.000 0.938 243 Q CB 0.541 29.420 28.738 0.234 0.000 1.081 243 Q HN 0.614 nan 8.270 nan 0.000 0.517 244 S N -2.825 113.007 115.700 0.220 0.000 2.587 244 S HA 0.308 4.762 4.470 -0.027 0.000 0.269 244 S C 0.572 175.200 174.600 0.047 0.000 1.154 244 S CA -0.194 58.077 58.200 0.119 0.000 0.824 244 S CB 0.772 64.031 63.200 0.098 0.000 1.118 244 S HN 0.034 nan 8.310 nan 0.000 0.462 245 S N 0.631 116.327 115.700 -0.008 0.000 2.383 245 S HA -0.106 4.348 4.470 -0.027 0.000 0.227 245 S C 1.320 175.841 174.600 -0.132 0.000 1.026 245 S CA 1.460 59.610 58.200 -0.084 0.000 0.981 245 S CB -0.846 62.312 63.200 -0.071 0.000 0.818 245 S HN 0.726 nan 8.310 nan 0.000 0.472 246 E N 1.712 121.877 120.200 -0.059 0.000 2.058 246 E HA -0.120 4.214 4.350 -0.027 0.000 0.194 246 E C 2.066 178.551 176.600 -0.191 0.000 0.997 246 E CA 1.525 57.897 56.400 -0.047 0.000 0.801 246 E CB -0.390 29.369 29.700 0.099 0.000 0.746 246 E HN 0.825 nan 8.360 nan 0.000 0.450 247 E N 0.131 120.260 120.200 -0.118 0.000 2.051 247 E HA -0.215 4.119 4.350 -0.027 0.000 0.192 247 E C 1.988 178.286 176.600 -0.503 0.000 0.991 247 E CA 1.112 57.354 56.400 -0.263 0.000 0.799 247 E CB -0.141 29.650 29.700 0.151 0.000 0.748 247 E HN 0.239 nan 8.360 nan 0.000 0.449 248 A N 1.395 123.814 122.820 -0.668 0.000 1.908 248 A HA -0.234 4.069 4.320 -0.027 0.000 0.218 248 A C 1.852 178.953 177.584 -0.806 0.000 1.181 248 A CA 1.947 53.195 52.037 -1.315 0.000 0.627 248 A CB -0.618 17.709 19.000 -1.122 0.000 0.818 248 A HN 0.320 nan 8.150 nan 0.000 0.445 249 D N -1.093 119.004 120.400 -0.503 0.000 2.123 249 D HA -0.151 4.473 4.640 -0.027 0.000 0.196 249 D C 1.624 177.690 176.300 -0.391 0.000 0.992 249 D CA 1.371 55.146 54.000 -0.376 0.000 0.833 249 D CB -0.487 40.167 40.800 -0.243 0.000 0.954 249 D HN 0.487 nan 8.370 nan 0.000 0.455 250 F N 1.627 121.213 119.950 -0.607 0.000 2.069 250 F HA -0.236 4.275 4.527 -0.027 0.000 0.298 250 F C 2.231 177.718 175.800 -0.521 0.000 1.113 250 F CA 1.176 58.796 58.000 -0.633 0.000 1.214 250 F CB -0.369 37.949 39.000 -1.137 0.000 0.978 250 F HN -0.213 nan 8.300 nan 0.000 0.474 251 V N -0.242 119.350 119.914 -0.536 0.000 2.295 251 V HA -0.296 3.808 4.120 -0.027 0.000 0.246 251 V C 2.421 178.240 176.094 -0.457 0.000 1.049 251 V CA 1.657 63.699 62.300 -0.431 0.000 1.024 251 V CB -0.887 30.896 31.823 -0.066 0.000 0.648 251 V HN 0.304 nan 8.190 nan 0.000 0.447 252 V N 0.082 119.637 119.914 -0.598 0.000 2.287 252 V HA -0.331 3.773 4.120 -0.027 0.000 0.248 252 V C 2.446 178.381 176.094 -0.265 0.000 1.053 252 V CA 2.518 64.506 62.300 -0.520 0.000 1.027 252 V CB -0.715 30.808 31.823 -0.500 0.000 0.646 252 V HN 0.578 nan 8.190 nan 0.000 0.447 253 K N -0.253 119.952 120.400 -0.324 0.000 2.063 253 K HA -0.230 4.074 4.320 -0.027 0.000 0.208 253 K C 2.176 178.628 176.600 -0.248 0.000 1.048 253 K CA 1.823 57.965 56.287 -0.243 0.000 0.928 253 K CB -0.267 32.059 32.500 -0.291 0.000 0.713 253 K HN 0.341 nan 8.250 nan 0.000 0.442 254 L N 1.036 121.993 121.223 -0.443 0.000 2.017 254 L HA -0.117 4.207 4.340 -0.027 0.000 0.208 254 L C 2.229 178.953 176.870 -0.244 0.000 1.073 254 L CA 2.168 56.765 54.840 -0.405 0.000 0.745 254 L CB -0.797 40.933 42.059 -0.548 0.000 0.894 254 L HN 0.240 nan 8.230 nan 0.000 0.432 255 A N -1.008 121.676 122.820 -0.226 0.000 1.883 255 A HA -0.273 4.031 4.320 -0.027 0.000 0.217 255 A C 2.292 179.828 177.584 -0.080 0.000 1.186 255 A CA 1.998 53.864 52.037 -0.285 0.000 0.624 255 A CB -1.240 17.366 19.000 -0.658 0.000 0.822 255 A HN 0.542 nan 8.150 nan 0.000 0.444 256 F N 0.490 120.372 119.950 -0.114 0.000 2.146 256 F HA -0.172 4.338 4.527 -0.027 0.000 0.298 256 F C 2.550 178.322 175.800 -0.046 0.000 1.096 256 F CA 2.114 60.107 58.000 -0.012 0.000 1.275 256 F CB -0.316 38.673 39.000 -0.019 0.000 1.008 256 F HN 0.422 nan 8.300 nan 0.000 0.480 257 Q N -0.680 119.112 119.800 -0.012 0.000 2.170 257 Q HA -0.173 4.151 4.340 -0.027 0.000 0.203 257 Q C 1.571 177.424 176.000 -0.246 0.000 0.976 257 Q CA 2.093 57.829 55.803 -0.111 0.000 0.858 257 Q CB -0.146 28.531 28.738 -0.101 0.000 0.907 257 Q HN 0.411 nan 8.270 nan 0.000 0.433 258 T N -0.835 113.530 114.554 -0.315 0.000 2.901 258 T HA 0.062 4.396 4.350 -0.027 0.000 0.252 258 T C 0.619 174.866 174.700 -0.755 0.000 1.035 258 T CA 0.814 62.565 62.100 -0.582 0.000 1.142 258 T CB 0.009 68.432 68.868 -0.741 0.000 0.869 258 T HN 0.283 nan 8.240 nan 0.000 0.442 259 F N 0.541 120.429 119.950 -0.104 0.000 2.746 259 F HA 0.481 4.992 4.527 -0.026 0.000 0.320 259 F C 1.617 177.331 175.800 -0.142 0.000 1.097 259 F CA -0.207 57.755 58.000 -0.064 0.000 1.195 259 F CB 0.449 39.498 39.000 0.081 0.000 1.056 259 F HN 0.367 nan 8.300 nan 0.000 0.562 260 G N 0.643 109.276 108.800 -0.277 0.000 2.539 260 G HA2 -0.305 3.638 3.960 -0.027 0.000 0.256 260 G HA3 -0.305 3.638 3.960 -0.027 0.000 0.256 260 G C -0.547 174.238 174.900 -0.192 0.000 1.233 260 G CA -0.280 44.408 45.100 -0.686 0.000 0.936 260 G HN 0.417 nan 8.290 nan 0.000 0.571 261 H N 1.455 120.528 119.070 0.005 0.000 2.878 261 H HA 0.641 5.181 4.556 -0.027 0.000 0.290 261 H C 0.255 175.690 175.328 0.178 0.000 1.065 261 H CA 1.261 57.483 56.048 0.289 0.000 1.477 261 H CB 0.586 30.517 29.762 0.281 0.000 1.484 261 H HN 0.907 nan 8.280 nan 0.000 0.504 262 S N 4.221 120.003 115.700 0.136 0.000 2.694 262 S HA 0.453 4.907 4.470 -0.027 0.000 0.273 262 S C -1.164 173.347 174.600 -0.149 0.000 1.180 262 S CA -0.726 57.459 58.200 -0.025 0.000 0.864 262 S CB 0.688 63.734 63.200 -0.257 0.000 1.198 262 S HN 0.652 nan 8.310 nan 0.000 0.499 263 I N -0.174 120.115 120.570 -0.470 0.000 2.474 263 I HA 0.779 4.933 4.170 -0.027 0.000 0.294 263 I C -1.721 173.886 176.117 -0.850 0.000 1.005 263 I CA -0.719 60.337 61.300 -0.406 0.000 1.113 263 I CB 1.471 39.176 38.000 -0.491 0.000 1.289 263 I HN 0.402 nan 8.210 nan 0.000 0.436 264 F N 3.720 123.351 119.950 -0.532 0.000 2.518 264 F HA 0.447 4.958 4.527 -0.027 0.000 0.323 264 F C -0.437 175.210 175.800 -0.255 0.000 1.129 264 F CA -0.540 57.135 58.000 -0.542 0.000 0.920 264 F CB 1.229 39.717 39.000 -0.853 0.000 1.160 264 F HN 0.542 nan 8.300 nan 0.000 0.440 265 W N 4.099 125.476 121.300 0.128 0.000 2.193 265 W HA 0.398 5.041 4.660 -0.028 0.000 0.338 265 W C 0.079 176.712 176.519 0.190 0.000 1.310 265 W CA -0.398 57.059 57.345 0.188 0.000 1.243 265 W CB 0.477 29.993 29.460 0.092 0.000 1.165 265 W HN 0.341 nan 8.180 nan 0.000 0.566 266 M N 1.641 121.547 119.600 0.510 0.000 2.724 266 M HA 0.348 4.812 4.480 -0.027 0.000 0.310 266 M C 1.116 177.581 176.300 0.275 0.000 1.217 266 M CA -0.572 54.845 55.300 0.195 0.000 0.894 266 M CB 1.664 34.200 32.600 -0.107 0.000 1.719 266 M HN 0.572 nan 8.290 nan 0.000 0.479 267 G N 1.640 110.513 108.800 0.122 0.000 3.352 267 G HA2 0.312 4.256 3.960 -0.027 0.000 0.236 267 G HA3 0.312 4.256 3.960 -0.027 0.000 0.236 267 G C -0.286 174.766 174.900 0.253 0.000 1.324 267 G CA 0.167 45.414 45.100 0.245 0.000 1.404 267 G HN 0.424 nan 8.290 nan 0.000 0.542 268 L N 1.380 122.690 121.223 0.145 0.000 2.356 268 L HA 0.538 4.862 4.340 -0.027 0.000 0.277 268 L C -0.065 176.495 176.870 -0.516 0.000 0.996 268 L CA -0.613 54.145 54.840 -0.137 0.000 0.822 268 L CB 2.215 44.165 42.059 -0.182 0.000 1.256 268 L HN 0.224 nan 8.230 nan 0.000 0.413 269 S N 0.728 115.980 115.700 -0.747 0.000 2.632 269 S HA 0.455 4.909 4.470 -0.027 0.000 0.289 269 S C -0.229 173.982 174.600 -0.649 0.000 1.115 269 S CA -0.889 56.635 58.200 -1.125 0.000 0.889 269 S CB 1.676 63.665 63.200 -2.018 0.000 1.116 269 S HN 0.763 nan 8.310 nan 0.000 0.486 270 N N -0.119 118.236 118.700 -0.576 0.000 2.705 270 N HA -0.180 4.544 4.740 -0.027 0.000 0.255 270 N C 0.872 176.188 175.510 -0.322 0.000 1.008 270 N CA 0.500 53.327 53.050 -0.370 0.000 0.742 270 N CB -1.399 36.909 38.487 -0.298 0.000 0.906 270 N HN 0.867 nan 8.380 nan 0.000 0.541 271 V N -4.012 115.627 119.914 -0.458 0.000 2.913 271 V HA -0.083 4.021 4.120 -0.027 0.000 0.260 271 V C 1.097 176.949 176.094 -0.403 0.000 1.098 271 V CA 1.209 63.200 62.300 -0.516 0.000 1.121 271 V CB -0.353 31.003 31.823 -0.779 0.000 0.714 271 V HN 0.548 nan 8.190 nan 0.000 0.487 272 W N 0.085 121.430 121.300 0.074 0.000 2.714 272 W HA 0.415 5.060 4.660 -0.026 0.000 0.353 272 W C 1.460 178.112 176.519 0.222 0.000 0.999 272 W CA -0.552 56.894 57.345 0.169 0.000 1.629 272 W CB -0.965 28.692 29.460 0.328 0.000 1.106 272 W HN 0.351 nan 8.180 nan 0.000 0.545 273 N N 1.051 119.849 118.700 0.164 0.000 2.289 273 N HA -0.171 4.553 4.740 -0.027 0.000 0.184 273 N C 1.386 176.955 175.510 0.099 0.000 1.016 273 N CA 1.361 54.431 53.050 0.033 0.000 0.872 273 N CB -0.156 38.270 38.487 -0.102 0.000 0.973 273 N HN 0.209 nan 8.380 nan 0.000 0.433 274 Q N -0.607 119.260 119.800 0.111 0.000 2.319 274 Q HA 0.239 4.563 4.340 -0.027 0.000 0.202 274 Q C -0.305 175.767 176.000 0.119 0.000 0.896 274 Q CA -0.215 55.643 55.803 0.092 0.000 0.942 274 Q CB 0.567 29.331 28.738 0.042 0.000 1.083 274 Q HN 0.289 nan 8.270 nan 0.000 0.510 275 C N 1.648 121.054 119.300 0.175 0.000 2.656 275 C HA 0.072 4.516 4.460 -0.027 0.000 0.391 275 C C 1.135 176.135 174.990 0.017 0.000 1.300 275 C CA -0.631 58.408 59.018 0.034 0.000 2.302 275 C CB -0.105 27.562 27.740 -0.121 0.000 2.655 275 C HN 0.414 nan 8.230 nan 0.000 0.656 276 N N 0.945 119.590 118.700 -0.091 0.000 3.050 276 N HA 0.119 4.843 4.740 -0.027 0.000 0.289 276 N C -0.986 174.486 175.510 -0.063 0.000 1.209 276 N CA -0.218 52.813 53.050 -0.031 0.000 1.154 276 N CB -0.173 38.291 38.487 -0.037 0.000 1.444 276 N HN 0.574 nan 8.380 nan 0.000 0.529 277 W N 1.944 123.251 121.300 0.012 0.000 2.303 277 W HA 0.276 4.920 4.660 -0.026 0.000 0.318 277 W C 0.359 176.829 176.519 -0.081 0.000 1.362 277 W CA -0.335 56.996 57.345 -0.023 0.000 1.234 277 W CB 0.641 30.142 29.460 0.068 0.000 1.248 277 W HN 0.139 nan 8.180 nan 0.000 0.546 278 Q N 2.347 122.187 119.800 0.067 0.000 2.379 278 Q HA 0.214 4.538 4.340 -0.027 0.000 0.278 278 Q C -1.209 174.769 176.000 -0.037 0.000 1.068 278 Q CA -1.137 54.676 55.803 0.017 0.000 0.816 278 Q CB 1.600 30.372 28.738 0.057 0.000 1.387 278 Q HN 0.530 nan 8.270 nan 0.000 0.413 279 W N 1.270 122.629 121.300 0.098 0.000 2.238 279 W HA 0.079 4.728 4.660 -0.018 0.000 0.321 279 W C 1.685 178.233 176.519 0.047 0.000 1.293 279 W CA 0.055 57.440 57.345 0.066 0.000 1.204 279 W CB 0.867 30.358 29.460 0.051 0.000 1.167 279 W HN 0.734 nan 8.180 nan 0.000 0.553 280 S N 0.579 116.460 115.700 0.301 0.000 2.469 280 S HA -0.266 4.188 4.470 -0.027 0.000 0.238 280 S C 1.244 175.930 174.600 0.143 0.000 0.998 280 S CA 1.420 59.722 58.200 0.170 0.000 0.957 280 S CB -0.334 62.944 63.200 0.130 0.000 0.764 280 S HN 0.675 nan 8.310 nan 0.000 0.514 281 N N 1.389 120.189 118.700 0.167 0.000 2.270 281 N HA 0.280 5.004 4.740 -0.027 0.000 0.198 281 N C 0.806 176.376 175.510 0.100 0.000 1.117 281 N CA 0.539 53.646 53.050 0.094 0.000 0.845 281 N CB 0.012 38.524 38.487 0.041 0.000 0.980 281 N HN 0.665 nan 8.380 nan 0.000 0.486 282 A N -1.442 121.471 122.820 0.155 0.000 2.899 282 A HA -0.134 4.170 4.320 -0.027 0.000 0.257 282 A C 0.792 178.469 177.584 0.154 0.000 1.335 282 A CA 0.735 52.858 52.037 0.144 0.000 0.924 282 A CB -2.311 16.742 19.000 0.089 0.000 1.105 282 A HN 0.995 nan 8.150 nan 0.000 0.765 283 A N 0.463 123.384 122.820 0.169 0.000 2.445 283 A HA 0.548 4.852 4.320 -0.027 0.000 0.242 283 A C 0.821 178.556 177.584 0.251 0.000 1.075 283 A CA 0.276 52.376 52.037 0.104 0.000 0.777 283 A CB 0.006 18.937 19.000 -0.114 0.000 1.013 283 A HN 0.818 nan 8.150 nan 0.000 0.493 284 M N 1.604 121.309 119.600 0.175 0.000 2.239 284 M HA 0.048 4.512 4.480 -0.027 0.000 0.348 284 M C -0.149 176.343 176.300 0.320 0.000 1.239 284 M CA -0.336 55.090 55.300 0.210 0.000 1.114 284 M CB 0.163 32.843 32.600 0.133 0.000 1.641 284 M HN 0.591 nan 8.290 nan 0.000 0.453 285 L N 4.878 126.299 121.223 0.329 0.000 2.387 285 L HA 0.158 4.482 4.340 -0.027 0.000 0.267 285 L C 0.886 177.912 176.870 0.259 0.000 1.197 285 L CA 0.466 55.524 54.840 0.363 0.000 1.070 285 L CB -0.469 41.722 42.059 0.220 0.000 1.349 285 L HN 0.719 nan 8.230 nan 0.000 0.422 286 R N 3.411 124.070 120.500 0.265 0.000 2.064 286 R HA 0.097 4.421 4.340 -0.027 0.000 0.210 286 R C -0.195 176.238 176.300 0.220 0.000 1.221 286 R CA 0.144 56.364 56.100 0.201 0.000 1.055 286 R CB -0.385 30.015 30.300 0.166 0.000 0.946 286 R HN 0.463 nan 8.270 nan 0.000 0.459 287 Y N 2.360 122.739 120.300 0.131 0.000 2.511 287 Y HA 0.241 4.782 4.550 -0.015 0.000 0.332 287 Y C -0.914 175.063 175.900 0.128 0.000 1.177 287 Y CA 0.210 58.373 58.100 0.105 0.000 1.422 287 Y CB 0.516 39.016 38.460 0.066 0.000 1.271 287 Y HN 0.028 nan 8.280 nan 0.000 0.550 288 K N 4.357 124.372 120.400 -0.641 0.000 2.422 288 K HA 0.773 5.077 4.320 -0.027 0.000 0.251 288 K C -1.076 175.080 176.600 -0.740 0.000 0.933 288 K CA -0.729 55.262 56.287 -0.493 0.000 0.798 288 K CB 1.955 34.443 32.500 -0.020 0.000 1.238 288 K HN 0.608 nan 8.250 nan 0.000 0.428 289 A N 2.566 125.025 122.820 -0.602 0.000 2.843 289 A HA 0.212 4.516 4.320 -0.027 0.000 0.248 289 A C -1.371 176.062 177.584 -0.251 0.000 0.904 289 A CA -0.698 51.124 52.037 -0.359 0.000 1.091 289 A CB -0.154 18.714 19.000 -0.220 0.000 1.208 289 A HN 0.730 nan 8.150 nan 0.000 0.476 290 W N -0.127 121.080 121.300 -0.155 0.000 2.264 290 W HA 0.347 4.996 4.660 -0.018 0.000 0.331 290 W C 1.325 177.812 176.519 -0.054 0.000 1.364 290 W CA 0.579 57.852 57.345 -0.119 0.000 1.253 290 W CB 0.739 30.112 29.460 -0.144 0.000 1.215 290 W HN 0.473 nan 8.180 nan 0.000 0.561 291 A N 2.074 125.012 122.820 0.197 0.000 1.968 291 A HA -0.049 4.255 4.320 -0.027 0.000 0.217 291 A C 0.649 178.323 177.584 0.151 0.000 1.169 291 A CA 1.097 53.219 52.037 0.143 0.000 0.638 291 A CB -0.088 18.992 19.000 0.133 0.000 0.812 291 A HN 0.547 nan 8.150 nan 0.000 0.446 292 E N -1.119 119.212 120.200 0.217 0.000 2.272 292 E HA 0.322 4.656 4.350 -0.027 0.000 0.269 292 E C -0.339 176.309 176.600 0.080 0.000 0.877 292 E CA -0.345 56.117 56.400 0.104 0.000 0.755 292 E CB 1.583 31.306 29.700 0.038 0.000 1.192 292 E HN 0.419 nan 8.360 nan 0.000 0.422 293 E N 0.564 120.734 120.200 -0.049 0.000 2.122 293 E HA 0.048 4.382 4.350 -0.027 0.000 0.190 293 E C -0.184 176.295 176.600 -0.202 0.000 0.977 293 E CA 0.649 56.960 56.400 -0.148 0.000 0.820 293 E CB 0.398 30.020 29.700 -0.131 0.000 0.770 293 E HN 0.202 nan 8.360 nan 0.000 0.462 294 S N -0.798 114.791 115.700 -0.184 0.000 2.536 294 S HA 0.456 4.910 4.470 -0.027 0.000 0.271 294 S C -1.425 173.011 174.600 -0.273 0.000 1.134 294 S CA -0.772 57.313 58.200 -0.191 0.000 0.897 294 S CB 1.135 64.189 63.200 -0.242 0.000 1.094 294 S HN 0.067 nan 8.310 nan 0.000 0.473 295 Y N 0.171 120.332 120.300 -0.230 0.000 2.468 295 Y HA 0.645 5.178 4.550 -0.028 0.000 0.342 295 Y C 0.206 175.850 175.900 -0.427 0.000 1.021 295 Y CA -0.510 57.434 58.100 -0.260 0.000 1.079 295 Y CB 1.491 39.736 38.460 -0.357 0.000 1.226 295 Y HN 0.715 nan 8.280 nan 0.000 0.460 296 c N 1.613 120.131 118.600 -0.137 0.000 2.848 296 c HA 0.772 5.326 4.570 -0.027 0.000 0.317 296 c C -0.502 173.685 174.090 0.162 0.000 1.260 296 c CA -0.970 55.197 56.329 -0.270 0.000 1.656 296 c CB 1.755 43.869 42.510 -0.659 0.000 2.174 296 c HN 0.546 nan 8.230 nan 0.000 0.479 297 V N 1.976 121.971 119.914 0.135 0.000 2.532 297 V HA 0.645 4.749 4.120 -0.027 0.000 0.295 297 V C -0.660 175.731 176.094 0.494 0.000 1.041 297 V CA -0.238 62.203 62.300 0.235 0.000 0.926 297 V CB 1.151 32.943 31.823 -0.053 0.000 0.992 297 V HN 0.922 nan 8.190 nan 0.000 0.457 298 Y N 3.150 123.595 120.300 0.242 0.000 2.705 298 Y HA 0.844 5.377 4.550 -0.027 0.000 0.332 298 Y C -1.366 174.665 175.900 0.219 0.000 1.221 298 Y CA -2.212 55.996 58.100 0.180 0.000 1.059 298 Y CB 1.634 40.054 38.460 -0.068 0.000 1.298 298 Y HN 0.566 nan 8.280 nan 0.000 0.459 299 F N 0.183 120.246 119.950 0.189 0.000 2.563 299 F HA 0.742 5.252 4.527 -0.027 0.000 0.316 299 F C -0.982 175.009 175.800 0.319 0.000 1.076 299 F CA -1.625 56.445 58.000 0.116 0.000 0.921 299 F CB 2.005 41.155 39.000 0.249 0.000 1.209 299 F HN 0.663 nan 8.300 nan 0.000 0.462 300 K N 1.507 122.149 120.400 0.403 0.000 2.201 300 K HA 0.294 4.598 4.320 -0.027 0.000 0.278 300 K C 0.824 177.685 176.600 0.435 0.000 1.027 300 K CA 0.030 56.507 56.287 0.316 0.000 0.909 300 K CB 1.369 33.986 32.500 0.196 0.000 1.062 300 K HN 0.891 nan 8.250 nan 0.000 0.465 301 S N 1.506 117.454 115.700 0.414 0.000 2.571 301 S HA -0.128 4.326 4.470 -0.027 0.000 0.245 301 S C 1.165 175.896 174.600 0.219 0.000 0.976 301 S CA 1.335 59.817 58.200 0.470 0.000 0.954 301 S CB -0.676 62.861 63.200 0.561 0.000 0.756 301 S HN 0.806 nan 8.310 nan 0.000 0.535 302 T N -1.106 113.490 114.554 0.070 0.000 3.057 302 T HA 0.242 4.576 4.350 -0.027 0.000 0.254 302 T C 0.298 174.954 174.700 -0.073 0.000 1.094 302 T CA 0.144 62.194 62.100 -0.083 0.000 1.088 302 T CB -0.608 68.250 68.868 -0.016 0.000 0.934 302 T HN 0.768 nan 8.240 nan 0.000 0.497 303 N N 0.689 119.395 118.700 0.010 0.000 2.927 303 N HA 0.286 5.010 4.740 -0.027 0.000 0.248 303 N C -0.668 174.845 175.510 0.005 0.000 1.443 303 N CA -0.859 52.180 53.050 -0.019 0.000 0.870 303 N CB 0.270 38.757 38.487 0.001 0.000 1.444 303 N HN -0.017 nan 8.380 nan 0.000 0.519 304 N N -0.699 117.970 118.700 -0.051 0.000 2.362 304 N HA 0.050 4.773 4.740 -0.027 0.000 0.204 304 N C -0.680 174.918 175.510 0.146 0.000 1.166 304 N CA -0.045 52.972 53.050 -0.056 0.000 0.831 304 N CB 0.158 38.537 38.487 -0.181 0.000 1.008 304 N HN 0.351 nan 8.380 nan 0.000 0.472 305 K N 0.537 121.034 120.400 0.162 0.000 2.326 305 K HA 0.062 4.365 4.320 -0.027 0.000 0.275 305 K C -0.268 176.576 176.600 0.406 0.000 1.018 305 K CA -0.213 56.203 56.287 0.216 0.000 0.962 305 K CB 0.372 32.944 32.500 0.119 0.000 0.953 305 K HN 0.198 nan 8.250 nan 0.000 0.475 306 W N 2.636 123.986 121.300 0.083 0.000 2.272 306 W HA 0.280 4.924 4.660 -0.028 0.000 0.318 306 W C 0.615 177.128 176.519 -0.010 0.000 1.255 306 W CA -0.385 57.010 57.345 0.083 0.000 1.200 306 W CB 0.196 29.729 29.460 0.122 0.000 1.170 306 W HN 0.360 nan 8.180 nan 0.000 0.549 307 R N 1.305 121.815 120.500 0.015 0.000 2.867 307 R HA 0.656 4.980 4.340 -0.027 0.000 0.268 307 R C -0.399 175.897 176.300 -0.007 0.000 1.014 307 R CA -0.963 55.053 56.100 -0.140 0.000 0.946 307 R CB 2.042 31.970 30.300 -0.620 0.000 1.208 307 R HN 0.415 nan 8.270 nan 0.000 0.477 308 S N 0.709 116.568 115.700 0.265 0.000 2.578 308 S HA 0.722 5.175 4.470 -0.027 0.000 0.301 308 S C -0.532 174.470 174.600 0.669 0.000 1.091 308 S CA -0.923 57.547 58.200 0.449 0.000 1.032 308 S CB 2.313 65.776 63.200 0.438 0.000 1.064 308 S HN 0.674 nan 8.310 nan 0.000 0.508 309 R N 0.488 121.393 120.500 0.676 0.000 2.594 309 R HA 0.586 4.910 4.340 -0.027 0.000 0.265 309 R C -0.999 175.444 176.300 0.239 0.000 1.070 309 R CA -0.668 55.717 56.100 0.474 0.000 0.909 309 R CB 1.575 31.987 30.300 0.187 0.000 1.243 309 R HN 1.027 nan 8.270 nan 0.000 0.455 310 A N 2.373 125.112 122.820 -0.135 0.000 2.546 310 A HA 0.082 4.386 4.320 -0.027 0.000 0.243 310 A C 1.106 178.655 177.584 -0.059 0.000 1.063 310 A CA -0.194 51.571 52.037 -0.454 0.000 0.757 310 A CB -0.191 18.595 19.000 -0.357 0.000 0.991 310 A HN 0.988 nan 8.150 nan 0.000 0.503 311 c N 1.512 120.009 118.600 -0.172 0.000 2.409 311 c HA -0.130 4.424 4.570 -0.027 0.000 0.284 311 c C 2.591 176.659 174.090 -0.037 0.000 1.354 311 c CA 1.223 57.457 56.329 -0.158 0.000 1.787 311 c CB -1.513 40.809 42.510 -0.314 0.000 1.900 311 c HN 1.007 nan 8.230 nan 0.000 0.520 312 R N 0.392 120.870 120.500 -0.037 0.000 2.236 312 R HA 0.100 4.424 4.340 -0.027 0.000 0.208 312 R C 0.815 177.150 176.300 0.058 0.000 1.036 312 R CA 0.578 56.674 56.100 -0.007 0.000 1.001 312 R CB -0.249 30.027 30.300 -0.040 0.000 0.896 312 R HN 0.409 nan 8.270 nan 0.000 0.464 313 M N 1.095 120.765 119.600 0.117 0.000 2.163 313 M HA 0.232 4.696 4.480 -0.027 0.000 0.305 313 M C 0.224 176.641 176.300 0.195 0.000 1.166 313 M CA -0.340 55.022 55.300 0.104 0.000 1.132 313 M CB 0.777 33.400 32.600 0.038 0.000 1.413 313 M HN -0.035 nan 8.290 nan 0.000 0.478 314 M N 0.825 120.445 119.600 0.032 0.000 2.409 314 M HA 0.748 5.212 4.480 -0.027 0.000 0.329 314 M C -0.440 175.699 176.300 -0.268 0.000 1.180 314 M CA -0.478 54.818 55.300 -0.007 0.000 1.053 314 M CB 1.104 33.666 32.600 -0.063 0.000 1.586 314 M HN 0.822 nan 8.290 nan 0.000 0.461 315 A N 1.489 124.117 122.820 -0.320 0.000 2.586 315 A HA 0.570 4.874 4.320 -0.027 0.000 0.291 315 A C -1.072 176.269 177.584 -0.404 0.000 1.062 315 A CA -0.791 50.828 52.037 -0.695 0.000 0.666 315 A CB 1.365 19.400 19.000 -1.610 0.000 1.281 315 A HN 0.760 nan 8.150 nan 0.000 0.421 316 Q N -0.902 118.555 119.800 -0.573 0.000 2.177 316 Q HA 0.785 5.109 4.340 -0.027 0.000 0.183 316 Q C -0.733 175.223 176.000 -0.074 0.000 1.040 316 Q CA -0.074 55.448 55.803 -0.469 0.000 1.089 316 Q CB 0.702 28.814 28.738 -1.044 0.000 1.130 316 Q HN 0.940 nan 8.270 nan 0.000 0.575 317 F N -3.683 116.281 119.950 0.024 0.000 2.817 317 F HA 0.658 5.169 4.527 -0.027 0.000 0.317 317 F C -1.698 174.384 175.800 0.470 0.000 1.168 317 F CA -1.257 56.914 58.000 0.285 0.000 0.911 317 F CB 0.664 39.793 39.000 0.215 0.000 1.337 317 F HN 0.162 nan 8.300 nan 0.000 0.464 318 V N 1.046 121.320 119.914 0.600 0.000 2.588 318 V HA 0.540 4.644 4.120 -0.027 0.000 0.304 318 V C -0.617 175.808 176.094 0.552 0.000 1.042 318 V CA -0.731 61.874 62.300 0.508 0.000 0.877 318 V CB 1.478 33.587 31.823 0.476 0.000 0.996 318 V HN 1.108 nan 8.190 nan 0.000 0.425 319 c N 3.482 122.411 118.600 0.549 0.000 2.358 319 c HA 0.820 5.374 4.570 -0.027 0.000 0.354 319 c C 0.117 174.525 174.090 0.530 0.000 1.183 319 c CA -0.388 56.257 56.329 0.527 0.000 2.150 319 c CB 1.071 43.940 42.510 0.598 0.000 2.361 319 c HN 1.011 nan 8.230 nan 0.000 0.535 320 E N 0.711 121.183 120.200 0.454 0.000 2.366 320 E HA 0.711 5.045 4.350 -0.027 0.000 0.278 320 E C -1.754 174.925 176.600 0.131 0.000 0.923 320 E CA -0.417 56.083 56.400 0.167 0.000 0.761 320 E CB 1.873 31.566 29.700 -0.011 0.000 1.231 320 E HN 0.637 nan 8.360 nan 0.000 0.443 321 F N 0.233 120.054 119.950 -0.215 0.000 2.693 321 F HA 0.381 4.892 4.527 -0.027 0.000 0.309 321 F C -1.477 174.020 175.800 -0.505 0.000 1.129 321 F CA -1.032 56.779 58.000 -0.315 0.000 0.948 321 F CB 1.323 40.127 39.000 -0.327 0.000 1.315 321 F HN 0.395 nan 8.300 nan 0.000 0.447 322 Q N 2.554 122.232 119.800 -0.204 0.000 2.294 322 Q HA 0.684 5.008 4.340 -0.027 0.000 0.257 322 Q C -0.086 175.973 176.000 0.098 0.000 0.955 322 Q CA -0.516 55.131 55.803 -0.261 0.000 0.936 322 Q CB 1.503 30.158 28.738 -0.139 0.000 1.188 322 Q HN 1.061 nan 8.270 nan 0.000 0.420 323 A N 0.000 122.838 122.820 0.030 0.000 2.254 323 A HA 0.000 4.304 4.320 -0.027 0.000 0.244 323 A CA 0.000 52.103 52.037 0.110 0.000 0.836 323 A CB 0.000 19.008 19.000 0.013 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486