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 1j35_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 0.000 176.332 176.300 0.053 0.000 2.045 201 D CA 0.000 54.025 54.000 0.042 0.000 0.868 201 D CB 0.000 40.828 40.800 0.046 0.000 0.688 202 c N 2.828 121.459 118.600 0.051 0.000 2.746 202 c HA 0.130 4.683 4.570 -0.027 0.000 0.403 202 c C -1.561 172.598 174.090 0.116 0.000 1.270 202 c CA -0.565 55.793 56.329 0.048 0.000 1.978 202 c CB -0.621 41.939 42.510 0.083 0.000 2.724 202 c HN 0.462 nan 8.230 nan 0.000 0.678 203 P HA -0.009 nan 4.420 nan 0.000 0.267 203 P C 0.828 178.306 177.300 0.297 0.000 1.195 203 P CA 0.607 63.821 63.100 0.189 0.000 0.773 203 P CB 0.413 32.220 31.700 0.177 0.000 0.837 204 S N 0.902 116.740 115.700 0.230 0.000 2.423 204 S HA -0.232 4.222 4.470 -0.027 0.000 0.238 204 S C 1.095 175.824 174.600 0.215 0.000 1.028 204 S CA 1.793 60.106 58.200 0.189 0.000 1.000 204 S CB -0.956 62.325 63.200 0.135 0.000 0.797 204 S HN 0.589 nan 8.310 nan 0.000 0.487 205 D N -1.147 119.440 120.400 0.311 0.000 2.340 205 D HA 0.146 4.769 4.640 -0.027 0.000 0.220 205 D C 0.006 176.384 176.300 0.130 0.000 1.039 205 D CA -0.186 53.929 54.000 0.192 0.000 0.866 205 D CB -0.388 40.499 40.800 0.144 0.000 0.913 205 D HN 0.551 nan 8.370 nan 0.000 0.523 206 W N 0.533 121.892 121.300 0.097 0.000 2.941 206 W HA 0.639 5.283 4.660 -0.027 0.000 0.352 206 W C -0.001 176.595 176.519 0.128 0.000 1.368 206 W CA -0.881 56.536 57.345 0.121 0.000 1.232 206 W CB 0.827 30.386 29.460 0.165 0.000 1.586 206 W HN -0.420 nan 8.180 nan 0.000 0.649 207 S N 0.269 116.251 115.700 0.471 0.000 2.538 207 S HA 0.499 4.953 4.470 -0.027 0.000 0.288 207 S C -0.878 174.037 174.600 0.524 0.000 1.108 207 S CA -0.715 57.745 58.200 0.433 0.000 0.971 207 S CB 1.824 65.260 63.200 0.394 0.000 1.041 207 S HN 0.308 nan 8.310 nan 0.000 0.483 208 S N 1.735 117.661 115.700 0.378 0.000 2.578 208 S HA 0.776 5.229 4.470 -0.027 0.000 0.283 208 S C -1.574 173.071 174.600 0.075 0.000 1.195 208 S CA -0.372 57.965 58.200 0.229 0.000 1.050 208 S CB 0.671 63.931 63.200 0.101 0.000 1.012 208 S HN 0.692 nan 8.310 nan 0.000 0.511 209 Y N 2.475 122.657 120.300 -0.197 0.000 2.282 209 Y HA 0.244 4.778 4.550 -0.027 0.000 0.317 209 Y C -0.529 175.234 175.900 -0.229 0.000 1.236 209 Y CA -0.476 57.309 58.100 -0.526 0.000 1.134 209 Y CB 0.570 38.061 38.460 -1.615 0.000 1.267 209 Y HN 0.811 nan 8.280 nan 0.000 0.410 210 E N 4.378 124.098 120.200 -0.802 0.000 2.297 210 E HA -0.234 4.100 4.350 -0.027 0.000 0.228 210 E C 1.035 177.457 176.600 -0.296 0.000 1.213 210 E CA 1.688 57.711 56.400 -0.627 0.000 0.712 210 E CB -1.434 27.735 29.700 -0.885 0.000 1.202 210 E HN 1.638 nan 8.360 nan 0.000 0.376 211 G N -0.197 108.512 108.800 -0.151 0.000 2.155 211 G HA2 -0.343 3.600 3.960 -0.027 0.000 0.257 211 G HA3 -0.343 3.600 3.960 -0.027 0.000 0.257 211 G C 0.099 175.080 174.900 0.135 0.000 0.983 211 G CA 0.969 46.058 45.100 -0.018 0.000 0.676 211 G HN 0.629 nan 8.290 nan 0.000 0.528 212 H N -1.625 117.367 119.070 -0.129 0.000 2.731 212 H HA 0.590 5.129 4.556 -0.027 0.000 0.368 212 H C -0.538 174.563 175.328 -0.380 0.000 1.168 212 H CA -0.653 55.224 56.048 -0.285 0.000 1.181 212 H CB 2.045 31.693 29.762 -0.191 0.000 1.743 212 H HN 0.236 nan 8.280 nan 0.000 0.547 213 c N 2.394 120.548 118.600 -0.744 0.000 2.417 213 c HA 0.459 5.013 4.570 -0.027 0.000 0.324 213 c C -0.938 172.979 174.090 -0.289 0.000 1.240 213 c CA -0.773 55.234 56.329 -0.536 0.000 1.632 213 c CB -0.655 41.138 42.510 -1.196 0.000 2.241 213 c HN 0.624 nan 8.230 nan 0.000 0.499 214 Y N 0.994 121.618 120.300 0.540 0.000 2.512 214 Y HA 0.691 5.225 4.550 -0.028 0.000 0.348 214 Y C 0.016 176.097 175.900 0.302 0.000 0.990 214 Y CA -0.812 57.611 58.100 0.538 0.000 1.033 214 Y CB 1.539 40.274 38.460 0.459 0.000 1.259 214 Y HN 0.548 nan 8.280 nan 0.000 0.461 215 K N 3.908 124.340 120.400 0.053 0.000 2.571 215 K HA 0.375 4.679 4.320 -0.027 0.000 0.252 215 K C -3.451 172.963 176.600 -0.309 0.000 0.956 215 K CA -1.868 54.150 56.287 -0.448 0.000 0.822 215 K CB 2.499 34.124 32.500 -1.458 0.000 1.286 215 K HN 0.282 nan 8.250 nan 0.000 0.439 216 P HA 0.310 nan 4.420 nan 0.000 0.290 216 P C -1.130 176.048 177.300 -0.202 0.000 1.276 216 P CA -0.399 62.679 63.100 -0.035 0.000 0.808 216 P CB 0.605 32.364 31.700 0.098 0.000 0.966 217 F N 0.713 120.493 119.950 -0.283 0.000 2.492 217 F HA 0.240 4.750 4.527 -0.027 0.000 0.327 217 F C 1.834 177.128 175.800 -0.844 0.000 1.079 217 F CA -0.149 57.526 58.000 -0.542 0.000 0.967 217 F CB 1.855 40.292 39.000 -0.939 0.000 1.169 217 F HN 0.274 nan 8.300 nan 0.000 0.472 218 S N -0.803 114.541 115.700 -0.593 0.000 2.524 218 S HA 0.014 4.468 4.470 -0.027 0.000 0.216 218 S C 0.166 174.504 174.600 -0.436 0.000 0.987 218 S CA -0.315 57.418 58.200 -0.777 0.000 0.909 218 S CB -0.492 62.313 63.200 -0.658 0.000 0.781 218 S HN 0.603 nan 8.310 nan 0.000 0.521 219 E N 2.964 122.982 120.200 -0.303 0.000 2.265 219 E HA 0.273 4.606 4.350 -0.027 0.000 0.272 219 E C -2.946 173.565 176.600 -0.148 0.000 1.067 219 E CA -2.279 54.001 56.400 -0.201 0.000 0.900 219 E CB -0.396 29.193 29.700 -0.185 0.000 1.017 219 E HN 0.198 nan 8.360 nan 0.000 0.431 220 P HA 0.162 nan 4.420 nan 0.000 0.276 220 P C -0.714 176.583 177.300 -0.005 0.000 1.243 220 P CA 0.103 63.155 63.100 -0.081 0.000 0.768 220 P CB 0.540 32.167 31.700 -0.120 0.000 0.856 221 K N 1.879 122.333 120.400 0.090 0.000 2.536 221 K HA 0.343 4.647 4.320 -0.027 0.000 0.269 221 K C -0.306 176.402 176.600 0.180 0.000 0.965 221 K CA -1.041 55.271 56.287 0.043 0.000 0.860 221 K CB 1.512 33.947 32.500 -0.110 0.000 1.423 221 K HN 0.351 nan 8.250 nan 0.000 0.438 222 N N -0.469 118.268 118.700 0.063 0.000 2.347 222 N HA 0.003 4.726 4.740 -0.027 0.000 0.253 222 N C 0.646 175.992 175.510 -0.274 0.000 1.274 222 N CA -0.373 52.733 53.050 0.093 0.000 0.941 222 N CB 0.250 38.739 38.487 0.003 0.000 1.200 222 N HN 0.733 nan 8.380 nan 0.000 0.514 223 W N 0.374 121.148 121.300 -0.877 0.000 2.315 223 W HA -0.171 4.473 4.660 -0.027 0.000 0.323 223 W C 2.326 178.432 176.519 -0.688 0.000 1.233 223 W CA 3.191 59.735 57.345 -1.335 0.000 1.267 223 W CB -0.827 27.821 29.460 -1.353 0.000 1.160 223 W HN 0.699 nan 8.180 nan 0.000 0.474 224 A N 0.126 122.850 122.820 -0.159 0.000 1.892 224 A HA -0.286 4.018 4.320 -0.027 0.000 0.218 224 A C 1.703 179.069 177.584 -0.363 0.000 1.188 224 A CA 2.400 54.344 52.037 -0.155 0.000 0.631 224 A CB -1.211 17.793 19.000 0.007 0.000 0.822 224 A HN 0.373 nan 8.150 nan 0.000 0.447 225 D N -0.135 120.077 120.400 -0.314 0.000 2.144 225 D HA -0.036 4.588 4.640 -0.027 0.000 0.199 225 D C 2.239 178.278 176.300 -0.434 0.000 0.984 225 D CA 1.495 55.325 54.000 -0.284 0.000 0.834 225 D CB -0.471 40.206 40.800 -0.204 0.000 0.955 225 D HN 0.442 nan 8.370 nan 0.000 0.465 226 A N 0.889 123.301 122.820 -0.681 0.000 1.877 226 A HA -0.218 4.085 4.320 -0.027 0.000 0.216 226 A C 2.160 179.225 177.584 -0.865 0.000 1.186 226 A CA 2.014 53.409 52.037 -1.069 0.000 0.620 226 A CB -0.599 17.712 19.000 -1.148 0.000 0.822 226 A HN 0.189 nan 8.150 nan 0.000 0.443 227 E N 0.889 120.539 120.200 -0.917 0.000 2.077 227 E HA -0.223 4.110 4.350 -0.027 0.000 0.193 227 E C 1.915 178.287 176.600 -0.379 0.000 0.989 227 E CA 1.789 57.764 56.400 -0.709 0.000 0.800 227 E CB -0.448 28.615 29.700 -1.063 0.000 0.746 227 E HN 0.637 nan 8.360 nan 0.000 0.452 228 N N -0.562 117.942 118.700 -0.328 0.000 2.188 228 N HA -0.182 4.542 4.740 -0.027 0.000 0.184 228 N C 1.866 177.283 175.510 -0.155 0.000 1.018 228 N CA 1.236 54.169 53.050 -0.195 0.000 0.858 228 N CB -0.371 38.026 38.487 -0.150 0.000 0.989 228 N HN 0.304 nan 8.380 nan 0.000 0.426 229 F N 1.524 121.275 119.950 -0.332 0.000 2.186 229 F HA -0.108 4.403 4.527 -0.027 0.000 0.299 229 F C 2.516 178.171 175.800 -0.242 0.000 1.090 229 F CA 1.061 58.886 58.000 -0.291 0.000 1.307 229 F CB -0.483 38.295 39.000 -0.370 0.000 1.019 229 F HN 0.091 nan 8.300 nan 0.000 0.489 230 c N 0.243 118.801 118.600 -0.070 0.000 2.440 230 c HA -0.158 4.396 4.570 -0.027 0.000 0.278 230 c C 2.872 176.905 174.090 -0.094 0.000 1.295 230 c CA 1.754 58.082 56.329 -0.002 0.000 1.738 230 c CB -1.561 40.985 42.510 0.060 0.000 1.987 230 c HN 0.691 nan 8.230 nan 0.000 0.492 231 T N -1.678 112.754 114.554 -0.204 0.000 3.051 231 T HA -0.122 4.211 4.350 -0.027 0.000 0.269 231 T C 1.358 175.926 174.700 -0.221 0.000 1.127 231 T CA 1.207 63.149 62.100 -0.263 0.000 1.107 231 T CB -0.356 68.346 68.868 -0.277 0.000 0.898 231 T HN 0.667 nan 8.240 nan 0.000 0.517 232 Q N -0.500 119.147 119.800 -0.254 0.000 2.247 232 Q HA 0.187 4.511 4.340 -0.027 0.000 0.211 232 Q C 1.545 177.376 176.000 -0.282 0.000 0.861 232 Q CA -0.046 55.589 55.803 -0.280 0.000 0.949 232 Q CB 0.460 28.999 28.738 -0.333 0.000 1.115 232 Q HN 0.461 nan 8.270 nan 0.000 0.507 233 Q N -0.404 119.278 119.800 -0.197 0.000 2.408 233 Q HA 0.102 4.425 4.340 -0.027 0.000 0.205 233 Q C 0.160 176.244 176.000 0.139 0.000 0.919 233 Q CA 0.688 56.498 55.803 0.011 0.000 0.932 233 Q CB 0.771 29.651 28.738 0.238 0.000 1.058 233 Q HN 0.249 nan 8.270 nan 0.000 0.517 234 H N -1.613 117.344 119.070 -0.188 0.000 2.961 234 H HA 0.302 4.841 4.556 -0.027 0.000 0.278 234 H C -1.462 173.571 175.328 -0.493 0.000 1.338 234 H CA -0.283 55.488 56.048 -0.463 0.000 1.373 234 H CB 0.805 29.991 29.762 -0.959 0.000 1.915 234 H HN -0.002 nan 8.280 nan 0.000 0.500 235 A N 0.755 123.358 122.820 -0.362 0.000 2.531 235 A HA 0.416 4.719 4.320 -0.027 0.000 0.236 235 A C 1.528 179.040 177.584 -0.120 0.000 1.062 235 A CA 1.226 53.142 52.037 -0.202 0.000 0.760 235 A CB -0.776 18.096 19.000 -0.213 0.000 0.995 235 A HN 1.761 nan 8.150 nan 0.000 0.501 236 G N 1.407 110.154 108.800 -0.089 0.000 2.168 236 G HA2 -0.010 3.933 3.960 -0.027 0.000 0.257 236 G HA3 -0.010 3.933 3.960 -0.027 0.000 0.257 236 G C 0.821 175.738 174.900 0.029 0.000 0.997 236 G CA 0.850 45.954 45.100 0.007 0.000 0.708 236 G HN 1.948 nan 8.290 nan 0.000 0.520 237 G N -1.114 107.620 108.800 -0.109 0.000 2.467 237 G HA2 0.632 4.575 3.960 -0.027 0.000 0.257 237 G HA3 0.632 4.575 3.960 -0.027 0.000 0.257 237 G C -0.388 174.349 174.900 -0.272 0.000 1.227 237 G CA 0.075 45.183 45.100 0.013 0.000 0.835 237 G HN 0.659 nan 8.290 nan 0.000 0.556 238 H N -0.945 118.226 119.070 0.168 0.000 2.918 238 H HA 0.329 4.869 4.556 -0.027 0.000 0.303 238 H C -0.338 175.071 175.328 0.134 0.000 1.380 238 H CA -0.946 55.158 56.048 0.093 0.000 1.134 238 H CB 1.021 30.831 29.762 0.081 0.000 1.842 238 H HN 0.416 nan 8.280 nan 0.000 0.533 239 L N 1.245 122.584 121.223 0.192 0.000 2.461 239 L HA 0.094 4.418 4.340 -0.027 0.000 0.272 239 L C 0.313 177.332 176.870 0.249 0.000 1.197 239 L CA -0.314 54.622 54.840 0.160 0.000 0.836 239 L CB 0.616 42.664 42.059 -0.018 0.000 1.105 239 L HN 0.313 nan 8.230 nan 0.000 0.477 240 V N 3.327 123.422 119.914 0.301 0.000 2.694 240 V HA 0.022 4.125 4.120 -0.027 0.000 0.306 240 V C 0.362 176.520 176.094 0.107 0.000 1.054 240 V CA 0.055 62.542 62.300 0.313 0.000 1.161 240 V CB 1.184 33.258 31.823 0.420 0.000 0.916 240 V HN 0.877 nan 8.190 nan 0.000 0.490 241 S N 7.355 123.180 115.700 0.208 0.000 2.473 241 S HA 0.660 5.113 4.470 -0.027 0.000 0.307 241 S C -0.973 173.848 174.600 0.368 0.000 1.094 241 S CA -0.672 57.608 58.200 0.135 0.000 1.070 241 S CB 1.431 64.739 63.200 0.180 0.000 1.019 241 S HN 0.468 nan 8.310 nan 0.000 0.480 242 F N 2.212 122.271 119.950 0.181 0.000 2.303 242 F HA 0.439 4.950 4.527 -0.027 0.000 0.368 242 F C 1.150 177.121 175.800 0.284 0.000 1.105 242 F CA -1.205 56.934 58.000 0.232 0.000 1.153 242 F CB 1.009 40.180 39.000 0.285 0.000 1.362 242 F HN 0.618 nan 8.300 nan 0.000 0.511 243 Q N 0.924 120.963 119.800 0.398 0.000 2.424 243 Q HA 0.089 4.413 4.340 -0.027 0.000 0.204 243 Q C 0.370 176.494 176.000 0.206 0.000 0.933 243 Q CA 0.174 56.144 55.803 0.279 0.000 0.929 243 Q CB 0.451 29.320 28.738 0.218 0.000 1.037 243 Q HN 0.569 nan 8.270 nan 0.000 0.511 244 S N -2.635 113.177 115.700 0.187 0.000 2.570 244 S HA 0.335 4.788 4.470 -0.027 0.000 0.270 244 S C 0.586 175.200 174.600 0.023 0.000 1.149 244 S CA -0.226 58.030 58.200 0.094 0.000 0.837 244 S CB 1.093 64.337 63.200 0.073 0.000 1.124 244 S HN 0.056 nan 8.310 nan 0.000 0.465 245 S N 0.571 116.260 115.700 -0.019 0.000 2.423 245 S HA -0.088 4.366 4.470 -0.027 0.000 0.231 245 S C 1.194 175.711 174.600 -0.139 0.000 1.014 245 S CA 1.282 59.430 58.200 -0.087 0.000 0.965 245 S CB -0.715 62.443 63.200 -0.070 0.000 0.785 245 S HN 0.729 nan 8.310 nan 0.000 0.495 246 E N 1.733 121.889 120.200 -0.073 0.000 2.047 246 E HA -0.051 4.282 4.350 -0.027 0.000 0.191 246 E C 2.044 178.519 176.600 -0.209 0.000 0.987 246 E CA 1.318 57.684 56.400 -0.056 0.000 0.799 246 E CB -0.370 29.383 29.700 0.089 0.000 0.752 246 E HN 0.786 nan 8.360 nan 0.000 0.449 247 E N 0.251 120.334 120.200 -0.194 0.000 2.051 247 E HA -0.217 4.117 4.350 -0.027 0.000 0.192 247 E C 1.978 178.191 176.600 -0.645 0.000 0.991 247 E CA 1.106 57.252 56.400 -0.423 0.000 0.799 247 E CB -0.123 29.560 29.700 -0.028 0.000 0.748 247 E HN 0.239 nan 8.360 nan 0.000 0.449 248 A N 1.279 123.623 122.820 -0.793 0.000 1.908 248 A HA -0.229 4.075 4.320 -0.027 0.000 0.218 248 A C 1.801 178.877 177.584 -0.846 0.000 1.181 248 A CA 1.940 53.110 52.037 -1.444 0.000 0.627 248 A CB -0.575 17.701 19.000 -1.206 0.000 0.818 248 A HN 0.289 nan 8.150 nan 0.000 0.445 249 D N -1.125 118.966 120.400 -0.516 0.000 2.123 249 D HA -0.142 4.482 4.640 -0.027 0.000 0.196 249 D C 1.581 177.668 176.300 -0.355 0.000 0.992 249 D CA 1.311 55.099 54.000 -0.354 0.000 0.833 249 D CB -0.450 40.219 40.800 -0.218 0.000 0.954 249 D HN 0.477 nan 8.370 nan 0.000 0.455 250 F N 1.490 121.080 119.950 -0.599 0.000 2.051 250 F HA -0.227 4.284 4.527 -0.027 0.000 0.296 250 F C 2.240 177.734 175.800 -0.510 0.000 1.122 250 F CA 1.162 58.797 58.000 -0.608 0.000 1.201 250 F CB -0.535 37.809 39.000 -1.095 0.000 0.978 250 F HN -0.200 nan 8.300 nan 0.000 0.472 251 V N 0.018 119.574 119.914 -0.596 0.000 2.287 251 V HA -0.335 3.769 4.120 -0.027 0.000 0.248 251 V C 2.459 178.291 176.094 -0.437 0.000 1.053 251 V CA 1.782 63.789 62.300 -0.490 0.000 1.027 251 V CB -1.112 30.603 31.823 -0.180 0.000 0.646 251 V HN 0.332 nan 8.190 nan 0.000 0.447 252 V N -0.541 119.055 119.914 -0.530 0.000 2.287 252 V HA -0.267 3.836 4.120 -0.027 0.000 0.248 252 V C 2.645 178.641 176.094 -0.164 0.000 1.053 252 V CA 1.924 64.012 62.300 -0.353 0.000 1.027 252 V CB -0.707 30.908 31.823 -0.347 0.000 0.646 252 V HN 0.448 nan 8.190 nan 0.000 0.447 253 K N -0.428 119.817 120.400 -0.258 0.000 2.002 253 K HA -0.137 4.166 4.320 -0.027 0.000 0.209 253 K C 2.123 178.598 176.600 -0.208 0.000 1.048 253 K CA 1.390 57.565 56.287 -0.188 0.000 0.930 253 K CB -0.920 31.440 32.500 -0.234 0.000 0.714 253 K HN 0.350 nan 8.250 nan 0.000 0.438 254 L N 1.202 122.168 121.223 -0.428 0.000 2.013 254 L HA -0.204 4.119 4.340 -0.027 0.000 0.212 254 L C 2.191 178.907 176.870 -0.257 0.000 1.073 254 L CA 2.334 56.922 54.840 -0.419 0.000 0.753 254 L CB -0.922 40.760 42.059 -0.627 0.000 0.890 254 L HN 0.188 nan 8.230 nan 0.000 0.432 255 A N -1.216 121.469 122.820 -0.223 0.000 1.877 255 A HA -0.275 4.028 4.320 -0.027 0.000 0.216 255 A C 2.309 179.853 177.584 -0.067 0.000 1.186 255 A CA 1.976 53.862 52.037 -0.252 0.000 0.620 255 A CB -1.230 17.488 19.000 -0.471 0.000 0.822 255 A HN 0.561 nan 8.150 nan 0.000 0.443 256 F N 0.576 120.473 119.950 -0.088 0.000 2.186 256 F HA -0.142 4.368 4.527 -0.028 0.000 0.299 256 F C 2.513 178.291 175.800 -0.037 0.000 1.090 256 F CA 1.938 59.940 58.000 0.004 0.000 1.307 256 F CB -0.181 38.826 39.000 0.012 0.000 1.019 256 F HN 0.309 nan 8.300 nan 0.000 0.489 257 Q N -0.699 119.107 119.800 0.010 0.000 2.119 257 Q HA -0.142 4.182 4.340 -0.027 0.000 0.201 257 Q C 2.011 177.870 176.000 -0.235 0.000 0.972 257 Q CA 2.067 57.819 55.803 -0.085 0.000 0.847 257 Q CB -0.373 28.319 28.738 -0.078 0.000 0.903 257 Q HN 0.359 nan 8.270 nan 0.000 0.433 258 T N 0.012 114.375 114.554 -0.318 0.000 2.735 258 T HA -0.037 4.297 4.350 -0.027 0.000 0.256 258 T C 0.905 175.174 174.700 -0.718 0.000 1.042 258 T CA 1.065 62.814 62.100 -0.586 0.000 1.147 258 T CB -0.076 68.317 68.868 -0.792 0.000 0.865 258 T HN 0.159 nan 8.240 nan 0.000 0.421 259 F N 0.666 120.550 119.950 -0.111 0.000 2.682 259 F HA 0.495 5.006 4.527 -0.027 0.000 0.308 259 F C 1.662 177.363 175.800 -0.165 0.000 1.093 259 F CA -0.233 57.721 58.000 -0.076 0.000 1.244 259 F CB -0.171 38.871 39.000 0.069 0.000 1.052 259 F HN 0.397 nan 8.300 nan 0.000 0.573 260 G N 0.401 109.023 108.800 -0.297 0.000 2.539 260 G HA2 -0.312 3.632 3.960 -0.027 0.000 0.256 260 G HA3 -0.312 3.632 3.960 -0.027 0.000 0.256 260 G C -0.368 174.360 174.900 -0.288 0.000 1.233 260 G CA -0.176 44.446 45.100 -0.796 0.000 0.936 260 G HN 0.463 nan 8.290 nan 0.000 0.571 261 H N 1.397 120.390 119.070 -0.128 0.000 2.955 261 H HA 0.606 5.145 4.556 -0.028 0.000 0.290 261 H C 0.304 175.710 175.328 0.131 0.000 1.047 261 H CA 1.402 57.589 56.048 0.233 0.000 1.484 261 H CB 0.451 30.367 29.762 0.257 0.000 1.501 261 H HN 0.889 nan 8.280 nan 0.000 0.521 262 S N 4.146 119.908 115.700 0.103 0.000 2.724 262 S HA 0.510 4.963 4.470 -0.027 0.000 0.278 262 S C -1.169 173.281 174.600 -0.250 0.000 1.190 262 S CA -0.653 57.493 58.200 -0.089 0.000 0.860 262 S CB 0.734 63.752 63.200 -0.303 0.000 1.206 262 S HN 0.670 nan 8.310 nan 0.000 0.507 263 I N -0.188 120.018 120.570 -0.607 0.000 2.498 263 I HA 0.743 4.897 4.170 -0.027 0.000 0.290 263 I C -1.763 173.782 176.117 -0.952 0.000 1.032 263 I CA -0.764 60.218 61.300 -0.531 0.000 1.073 263 I CB 1.575 39.230 38.000 -0.576 0.000 1.251 263 I HN 0.445 nan 8.210 nan 0.000 0.426 264 F N 3.676 123.265 119.950 -0.602 0.000 2.518 264 F HA 0.455 4.965 4.527 -0.027 0.000 0.323 264 F C -0.401 175.266 175.800 -0.222 0.000 1.129 264 F CA -0.563 57.122 58.000 -0.525 0.000 0.920 264 F CB 1.320 39.907 39.000 -0.689 0.000 1.160 264 F HN 0.520 nan 8.300 nan 0.000 0.440 265 W N 3.900 125.305 121.300 0.175 0.000 2.231 265 W HA 0.354 4.997 4.660 -0.028 0.000 0.341 265 W C 0.041 176.688 176.519 0.213 0.000 1.298 265 W CA -0.396 57.079 57.345 0.216 0.000 1.266 265 W CB 0.413 29.932 29.460 0.098 0.000 1.172 265 W HN 0.339 nan 8.180 nan 0.000 0.568 266 M N 1.685 121.593 119.600 0.513 0.000 2.724 266 M HA 0.335 4.798 4.480 -0.027 0.000 0.310 266 M C 1.176 177.659 176.300 0.304 0.000 1.217 266 M CA -0.546 54.864 55.300 0.182 0.000 0.894 266 M CB 1.658 34.145 32.600 -0.188 0.000 1.719 266 M HN 0.588 nan 8.290 nan 0.000 0.479 267 G N 1.762 110.659 108.800 0.161 0.000 3.302 267 G HA2 0.263 4.207 3.960 -0.027 0.000 0.220 267 G HA3 0.263 4.207 3.960 -0.027 0.000 0.220 267 G C -0.222 174.842 174.900 0.273 0.000 1.297 267 G CA 0.251 45.528 45.100 0.295 0.000 1.213 267 G HN 0.425 nan 8.290 nan 0.000 0.508 268 L N 1.217 122.520 121.223 0.134 0.000 2.356 268 L HA 0.559 4.882 4.340 -0.027 0.000 0.277 268 L C -0.074 176.426 176.870 -0.616 0.000 0.996 268 L CA -0.659 54.075 54.840 -0.177 0.000 0.822 268 L CB 2.252 44.190 42.059 -0.201 0.000 1.256 268 L HN 0.184 nan 8.230 nan 0.000 0.413 269 S N 0.660 115.857 115.700 -0.839 0.000 2.599 269 S HA 0.503 4.957 4.470 -0.027 0.000 0.287 269 S C -0.247 173.957 174.600 -0.660 0.000 1.105 269 S CA -0.854 56.642 58.200 -1.173 0.000 0.899 269 S CB 1.745 63.729 63.200 -2.027 0.000 1.100 269 S HN 0.678 nan 8.310 nan 0.000 0.482 270 N N -0.001 118.356 118.700 -0.571 0.000 2.705 270 N HA -0.158 4.565 4.740 -0.027 0.000 0.255 270 N C 0.908 176.222 175.510 -0.327 0.000 1.008 270 N CA 0.858 53.688 53.050 -0.368 0.000 0.742 270 N CB -1.727 36.587 38.487 -0.287 0.000 0.906 270 N HN 1.023 nan 8.380 nan 0.000 0.541 271 V N -4.080 115.551 119.914 -0.471 0.000 2.594 271 V HA -0.085 4.019 4.120 -0.027 0.000 0.253 271 V C 1.200 177.072 176.094 -0.371 0.000 1.069 271 V CA 1.423 63.414 62.300 -0.515 0.000 1.082 271 V CB -0.322 31.027 31.823 -0.791 0.000 0.680 271 V HN 0.513 nan 8.190 nan 0.000 0.469 272 W N 0.056 121.390 121.300 0.056 0.000 2.870 272 W HA 0.414 5.058 4.660 -0.027 0.000 0.358 272 W C 1.562 178.208 176.519 0.212 0.000 1.043 272 W CA -0.463 56.955 57.345 0.122 0.000 1.692 272 W CB -1.051 28.546 29.460 0.229 0.000 1.100 272 W HN 0.354 nan 8.180 nan 0.000 0.557 273 N N 1.254 120.066 118.700 0.186 0.000 2.149 273 N HA -0.185 4.539 4.740 -0.027 0.000 0.188 273 N C 1.247 176.840 175.510 0.138 0.000 1.019 273 N CA 1.482 54.575 53.050 0.071 0.000 0.857 273 N CB -0.263 38.177 38.487 -0.078 0.000 0.997 273 N HN 0.227 nan 8.380 nan 0.000 0.426 274 Q N -0.479 119.395 119.800 0.124 0.000 2.189 274 Q HA 0.262 4.585 4.340 -0.027 0.000 0.221 274 Q C -0.572 175.499 176.000 0.118 0.000 0.848 274 Q CA -0.372 55.497 55.803 0.110 0.000 1.007 274 Q CB 0.538 29.305 28.738 0.047 0.000 1.116 274 Q HN 0.295 nan 8.270 nan 0.000 0.481 275 C N 0.938 120.331 119.300 0.154 0.000 2.563 275 C HA 0.074 4.518 4.460 -0.027 0.000 0.358 275 C C 1.229 176.210 174.990 -0.014 0.000 1.336 275 C CA -0.440 58.572 59.018 -0.010 0.000 2.454 275 C CB 0.073 27.677 27.740 -0.226 0.000 2.448 275 C HN 0.527 nan 8.230 nan 0.000 0.670 276 N N 0.505 119.143 118.700 -0.104 0.000 3.124 276 N HA 0.093 4.817 4.740 -0.027 0.000 0.284 276 N C -1.114 174.356 175.510 -0.065 0.000 1.209 276 N CA -0.374 52.656 53.050 -0.034 0.000 1.149 276 N CB 0.130 38.596 38.487 -0.036 0.000 1.434 276 N HN 0.577 nan 8.380 nan 0.000 0.529 277 W N 2.235 123.543 121.300 0.014 0.000 2.303 277 W HA 0.193 4.837 4.660 -0.026 0.000 0.318 277 W C 0.318 176.783 176.519 -0.090 0.000 1.362 277 W CA -0.326 57.002 57.345 -0.028 0.000 1.234 277 W CB 0.661 30.147 29.460 0.044 0.000 1.248 277 W HN 0.171 nan 8.180 nan 0.000 0.546 278 Q N 2.377 122.220 119.800 0.071 0.000 2.379 278 Q HA 0.200 4.523 4.340 -0.027 0.000 0.278 278 Q C -1.202 174.780 176.000 -0.030 0.000 1.068 278 Q CA -1.130 54.681 55.803 0.014 0.000 0.816 278 Q CB 1.551 30.325 28.738 0.059 0.000 1.387 278 Q HN 0.532 nan 8.270 nan 0.000 0.413 279 W N 1.212 122.568 121.300 0.093 0.000 2.218 279 W HA 0.071 4.720 4.660 -0.018 0.000 0.326 279 W C 1.694 178.241 176.519 0.046 0.000 1.276 279 W CA 0.104 57.487 57.345 0.063 0.000 1.210 279 W CB 0.829 30.316 29.460 0.045 0.000 1.143 279 W HN 0.737 nan 8.180 nan 0.000 0.563 280 S N 0.463 116.349 115.700 0.309 0.000 2.419 280 S HA -0.268 4.186 4.470 -0.027 0.000 0.233 280 S C 1.331 176.018 174.600 0.145 0.000 1.016 280 S CA 1.398 59.702 58.200 0.173 0.000 0.974 280 S CB -0.349 62.932 63.200 0.137 0.000 0.786 280 S HN 0.688 nan 8.310 nan 0.000 0.492 281 N N 1.740 120.539 118.700 0.164 0.000 2.383 281 N HA 0.224 4.948 4.740 -0.027 0.000 0.192 281 N C 0.842 176.411 175.510 0.098 0.000 1.141 281 N CA 0.657 53.762 53.050 0.090 0.000 0.851 281 N CB -0.122 38.383 38.487 0.031 0.000 0.976 281 N HN 0.683 nan 8.380 nan 0.000 0.465 282 A N -1.545 121.369 122.820 0.157 0.000 2.899 282 A HA -0.125 4.178 4.320 -0.027 0.000 0.257 282 A C 0.772 178.449 177.584 0.155 0.000 1.335 282 A CA 0.743 52.868 52.037 0.147 0.000 0.924 282 A CB -2.307 16.747 19.000 0.090 0.000 1.105 282 A HN 0.988 nan 8.150 nan 0.000 0.765 283 A N -0.392 122.532 122.820 0.173 0.000 2.445 283 A HA 0.571 4.874 4.320 -0.027 0.000 0.242 283 A C 0.611 178.358 177.584 0.271 0.000 1.075 283 A CA 0.633 52.741 52.037 0.117 0.000 0.777 283 A CB 0.131 19.080 19.000 -0.086 0.000 1.013 283 A HN 1.564 nan 8.150 nan 0.000 0.493 284 M N 1.682 121.399 119.600 0.195 0.000 2.245 284 M HA 0.240 4.704 4.480 -0.027 0.000 0.344 284 M C -0.630 175.868 176.300 0.330 0.000 1.170 284 M CA -0.362 55.070 55.300 0.221 0.000 1.135 284 M CB 0.335 33.020 32.600 0.140 0.000 1.574 284 M HN 0.641 nan 8.290 nan 0.000 0.452 285 L N 6.285 127.684 121.223 0.294 0.000 2.295 285 L HA 0.294 4.618 4.340 -0.027 0.000 0.288 285 L C 0.018 177.017 176.870 0.214 0.000 1.079 285 L CA 0.703 55.716 54.840 0.289 0.000 0.830 285 L CB 0.019 42.156 42.059 0.129 0.000 1.200 285 L HN 0.860 nan 8.230 nan 0.000 0.438 286 R N 3.003 123.647 120.500 0.241 0.000 3.007 286 R HA 0.138 4.462 4.340 -0.027 0.000 0.162 286 R C -0.392 176.017 176.300 0.181 0.000 1.083 286 R CA -0.476 55.731 56.100 0.179 0.000 1.093 286 R CB -0.173 30.224 30.300 0.161 0.000 1.305 286 R HN 0.485 nan 8.270 nan 0.000 0.511 287 Y N 3.376 123.740 120.300 0.106 0.000 2.597 287 Y HA 0.021 4.561 4.550 -0.016 0.000 0.336 287 Y C -0.639 175.300 175.900 0.066 0.000 1.216 287 Y CA 0.674 58.818 58.100 0.073 0.000 1.463 287 Y CB 0.495 38.985 38.460 0.051 0.000 1.303 287 Y HN -0.062 nan 8.280 nan 0.000 0.576 288 K N 3.931 123.861 120.400 -0.784 0.000 2.502 288 K HA 0.749 5.053 4.320 -0.027 0.000 0.257 288 K C -1.304 174.809 176.600 -0.811 0.000 0.938 288 K CA -0.685 55.203 56.287 -0.664 0.000 0.819 288 K CB 2.079 34.436 32.500 -0.239 0.000 1.333 288 K HN 0.583 nan 8.250 nan 0.000 0.434 289 A N 2.100 124.524 122.820 -0.660 0.000 3.106 289 A HA 0.234 4.538 4.320 -0.027 0.000 0.227 289 A C -1.511 175.926 177.584 -0.245 0.000 0.920 289 A CA -0.694 51.123 52.037 -0.367 0.000 1.088 289 A CB -0.210 18.652 19.000 -0.229 0.000 1.233 289 A HN 0.709 nan 8.150 nan 0.000 0.503 290 W N -0.037 121.171 121.300 -0.153 0.000 2.264 290 W HA 0.341 4.990 4.660 -0.019 0.000 0.331 290 W C 1.322 177.811 176.519 -0.050 0.000 1.364 290 W CA 0.518 57.794 57.345 -0.115 0.000 1.253 290 W CB 0.781 30.159 29.460 -0.136 0.000 1.215 290 W HN 0.513 nan 8.180 nan 0.000 0.561 291 A N 1.981 124.939 122.820 0.231 0.000 1.968 291 A HA -0.042 4.262 4.320 -0.027 0.000 0.217 291 A C 0.644 178.322 177.584 0.157 0.000 1.169 291 A CA 1.104 53.238 52.037 0.161 0.000 0.638 291 A CB -0.078 19.015 19.000 0.154 0.000 0.812 291 A HN 0.552 nan 8.150 nan 0.000 0.446 292 E N -1.157 119.170 120.200 0.211 0.000 2.293 292 E HA 0.218 4.551 4.350 -0.027 0.000 0.270 292 E C 0.104 176.719 176.600 0.024 0.000 0.879 292 E CA -0.147 56.302 56.400 0.082 0.000 0.756 292 E CB 1.474 31.182 29.700 0.013 0.000 1.208 292 E HN 0.590 nan 8.360 nan 0.000 0.428 293 E N 0.501 120.644 120.200 -0.096 0.000 2.158 293 E HA -0.016 4.317 4.350 -0.027 0.000 0.191 293 E C 0.300 176.745 176.600 -0.260 0.000 0.982 293 E CA 0.389 56.666 56.400 -0.205 0.000 0.823 293 E CB 0.244 29.849 29.700 -0.158 0.000 0.766 293 E HN 0.260 nan 8.360 nan 0.000 0.468 294 S N -1.048 114.520 115.700 -0.221 0.000 2.552 294 S HA 0.484 4.938 4.470 -0.027 0.000 0.272 294 S C -1.438 172.989 174.600 -0.289 0.000 1.150 294 S CA -1.029 57.055 58.200 -0.194 0.000 0.849 294 S CB 0.803 63.859 63.200 -0.240 0.000 1.113 294 S HN 0.198 nan 8.310 nan 0.000 0.458 295 Y N -0.299 119.871 120.300 -0.215 0.000 2.468 295 Y HA 0.719 5.251 4.550 -0.029 0.000 0.342 295 Y C 0.251 175.911 175.900 -0.400 0.000 1.021 295 Y CA -0.565 57.395 58.100 -0.234 0.000 1.079 295 Y CB 1.979 40.264 38.460 -0.292 0.000 1.226 295 Y HN 0.990 nan 8.280 nan 0.000 0.460 296 c N 1.762 120.303 118.600 -0.099 0.000 2.667 296 c HA 0.744 5.297 4.570 -0.027 0.000 0.323 296 c C -0.398 173.804 174.090 0.187 0.000 1.214 296 c CA -0.953 55.242 56.329 -0.223 0.000 1.721 296 c CB 1.633 43.796 42.510 -0.577 0.000 2.275 296 c HN 0.544 nan 8.230 nan 0.000 0.491 297 V N 2.196 122.179 119.914 0.115 0.000 2.539 297 V HA 0.579 4.683 4.120 -0.027 0.000 0.292 297 V C -0.541 175.816 176.094 0.439 0.000 1.045 297 V CA -0.175 62.236 62.300 0.185 0.000 0.945 297 V CB 0.908 32.670 31.823 -0.102 0.000 0.993 297 V HN 0.928 nan 8.190 nan 0.000 0.464 298 Y N 3.209 123.627 120.300 0.196 0.000 2.689 298 Y HA 0.852 5.385 4.550 -0.028 0.000 0.333 298 Y C -1.279 174.726 175.900 0.176 0.000 1.190 298 Y CA -2.159 56.020 58.100 0.132 0.000 1.063 298 Y CB 1.706 40.086 38.460 -0.134 0.000 1.294 298 Y HN 0.564 nan 8.280 nan 0.000 0.466 299 F N -0.062 119.992 119.950 0.175 0.000 2.576 299 F HA 0.700 5.210 4.527 -0.027 0.000 0.313 299 F C -1.095 174.915 175.800 0.350 0.000 1.078 299 F CA -1.477 56.596 58.000 0.120 0.000 0.921 299 F CB 2.080 41.225 39.000 0.242 0.000 1.232 299 F HN 0.637 nan 8.300 nan 0.000 0.459 300 K N 1.550 122.182 120.400 0.388 0.000 2.201 300 K HA 0.242 4.545 4.320 -0.027 0.000 0.278 300 K C 0.847 177.685 176.600 0.396 0.000 1.027 300 K CA 0.087 56.533 56.287 0.266 0.000 0.909 300 K CB 1.552 34.151 32.500 0.165 0.000 1.062 300 K HN 0.950 nan 8.250 nan 0.000 0.465 301 S N 1.408 117.320 115.700 0.354 0.000 2.571 301 S HA -0.133 4.321 4.470 -0.027 0.000 0.245 301 S C 1.277 176.058 174.600 0.302 0.000 0.976 301 S CA 1.511 60.006 58.200 0.492 0.000 0.954 301 S CB -0.612 62.943 63.200 0.592 0.000 0.756 301 S HN 0.797 nan 8.310 nan 0.000 0.535 302 T N -1.142 113.492 114.554 0.133 0.000 3.057 302 T HA 0.249 4.583 4.350 -0.027 0.000 0.254 302 T C 0.302 174.975 174.700 -0.045 0.000 1.094 302 T CA 0.169 62.242 62.100 -0.045 0.000 1.088 302 T CB -0.602 68.273 68.868 0.010 0.000 0.934 302 T HN 0.762 nan 8.240 nan 0.000 0.497 303 N N 0.657 119.387 118.700 0.050 0.000 3.046 303 N HA 0.246 4.969 4.740 -0.027 0.000 0.243 303 N C -0.785 174.760 175.510 0.058 0.000 1.452 303 N CA -0.814 52.245 53.050 0.016 0.000 0.882 303 N CB 0.155 38.652 38.487 0.017 0.000 1.425 303 N HN -0.013 nan 8.380 nan 0.000 0.517 304 N N -0.600 118.098 118.700 -0.005 0.000 2.362 304 N HA 0.043 4.766 4.740 -0.027 0.000 0.211 304 N C -0.712 174.921 175.510 0.205 0.000 1.170 304 N CA -0.061 52.999 53.050 0.017 0.000 0.828 304 N CB 0.092 38.504 38.487 -0.126 0.000 1.034 304 N HN 0.354 nan 8.380 nan 0.000 0.475 305 K N 0.530 121.050 120.400 0.199 0.000 2.326 305 K HA 0.065 4.368 4.320 -0.027 0.000 0.275 305 K C -0.251 176.594 176.600 0.408 0.000 1.018 305 K CA -0.215 56.210 56.287 0.229 0.000 0.962 305 K CB 0.370 32.950 32.500 0.132 0.000 0.953 305 K HN 0.208 nan 8.250 nan 0.000 0.475 306 W N 2.739 124.082 121.300 0.072 0.000 2.272 306 W HA 0.281 4.924 4.660 -0.028 0.000 0.318 306 W C 0.612 177.104 176.519 -0.046 0.000 1.255 306 W CA -0.373 57.003 57.345 0.051 0.000 1.200 306 W CB 0.276 29.787 29.460 0.085 0.000 1.170 306 W HN 0.357 nan 8.180 nan 0.000 0.549 307 R N 1.327 121.800 120.500 -0.045 0.000 2.837 307 R HA 0.644 4.968 4.340 -0.027 0.000 0.271 307 R C -0.468 175.764 176.300 -0.114 0.000 0.993 307 R CA -0.996 54.968 56.100 -0.226 0.000 0.931 307 R CB 2.037 31.899 30.300 -0.728 0.000 1.206 307 R HN 0.403 nan 8.270 nan 0.000 0.474 308 S N 0.865 116.685 115.700 0.199 0.000 2.501 308 S HA 0.686 5.140 4.470 -0.027 0.000 0.301 308 S C -0.486 174.508 174.600 0.657 0.000 1.096 308 S CA -0.904 57.542 58.200 0.409 0.000 1.063 308 S CB 2.215 65.663 63.200 0.413 0.000 1.042 308 S HN 0.670 nan 8.310 nan 0.000 0.494 309 R N 0.842 121.753 120.500 0.685 0.000 2.626 309 R HA 0.609 4.933 4.340 -0.027 0.000 0.274 309 R C -0.886 175.613 176.300 0.331 0.000 1.031 309 R CA -0.729 55.678 56.100 0.512 0.000 0.898 309 R CB 1.694 32.096 30.300 0.171 0.000 1.222 309 R HN 0.992 nan 8.270 nan 0.000 0.455 310 A N 2.362 125.155 122.820 -0.046 0.000 2.548 310 A HA 0.073 4.376 4.320 -0.027 0.000 0.247 310 A C 1.119 178.675 177.584 -0.047 0.000 1.067 310 A CA -0.209 51.560 52.037 -0.446 0.000 0.757 310 A CB -0.224 18.555 19.000 -0.369 0.000 0.996 310 A HN 0.992 nan 8.150 nan 0.000 0.504 311 c N 1.551 120.048 118.600 -0.172 0.000 2.410 311 c HA -0.140 4.414 4.570 -0.027 0.000 0.281 311 c C 2.599 176.649 174.090 -0.066 0.000 1.318 311 c CA 1.276 57.505 56.329 -0.168 0.000 1.776 311 c CB -1.504 40.826 42.510 -0.300 0.000 1.942 311 c HN 1.015 nan 8.230 nan 0.000 0.508 312 R N 0.256 120.722 120.500 -0.055 0.000 2.236 312 R HA 0.106 4.429 4.340 -0.027 0.000 0.208 312 R C 0.834 177.163 176.300 0.048 0.000 1.036 312 R CA 0.599 56.686 56.100 -0.022 0.000 1.001 312 R CB -0.233 30.037 30.300 -0.049 0.000 0.896 312 R HN 0.403 nan 8.270 nan 0.000 0.464 313 M N 1.113 120.783 119.600 0.117 0.000 2.197 313 M HA 0.263 4.727 4.480 -0.027 0.000 0.305 313 M C 0.316 176.757 176.300 0.235 0.000 1.162 313 M CA -0.243 55.132 55.300 0.124 0.000 1.099 313 M CB 1.114 33.754 32.600 0.067 0.000 1.430 313 M HN 0.014 nan 8.290 nan 0.000 0.481 314 M N 0.574 120.221 119.600 0.077 0.000 2.444 314 M HA 0.744 5.208 4.480 -0.027 0.000 0.319 314 M C -0.511 175.681 176.300 -0.181 0.000 1.183 314 M CA -0.532 54.802 55.300 0.057 0.000 1.032 314 M CB 1.749 34.336 32.600 -0.021 0.000 1.569 314 M HN 0.820 nan 8.290 nan 0.000 0.468 315 A N 1.113 123.800 122.820 -0.223 0.000 2.544 315 A HA 0.476 4.780 4.320 -0.027 0.000 0.291 315 A C -1.412 175.951 177.584 -0.368 0.000 1.055 315 A CA -0.848 50.821 52.037 -0.612 0.000 0.651 315 A CB 1.329 19.468 19.000 -1.436 0.000 1.296 315 A HN 0.779 nan 8.150 nan 0.000 0.431 316 Q N -1.002 118.449 119.800 -0.583 0.000 2.179 316 Q HA 0.798 5.122 4.340 -0.027 0.000 0.174 316 Q C -0.662 175.298 176.000 -0.067 0.000 1.044 316 Q CA 0.037 55.539 55.803 -0.502 0.000 1.105 316 Q CB 0.622 28.741 28.738 -1.031 0.000 1.213 316 Q HN 1.042 nan 8.270 nan 0.000 0.574 317 F N -3.902 116.131 119.950 0.139 0.000 2.900 317 F HA 0.602 5.112 4.527 -0.027 0.000 0.321 317 F C -1.843 174.248 175.800 0.486 0.000 1.160 317 F CA -1.269 56.948 58.000 0.361 0.000 0.890 317 F CB 0.652 39.809 39.000 0.262 0.000 1.334 317 F HN 0.153 nan 8.300 nan 0.000 0.459 318 V N 1.088 121.412 119.914 0.683 0.000 2.577 318 V HA 0.543 4.646 4.120 -0.027 0.000 0.303 318 V C -0.507 175.952 176.094 0.608 0.000 1.042 318 V CA -0.751 61.876 62.300 0.544 0.000 0.872 318 V CB 1.372 33.469 31.823 0.457 0.000 0.998 318 V HN 1.122 nan 8.190 nan 0.000 0.423 319 c N 3.283 122.247 118.600 0.607 0.000 2.335 319 c HA 0.830 5.383 4.570 -0.027 0.000 0.363 319 c C 0.163 174.618 174.090 0.608 0.000 1.198 319 c CA -0.307 56.378 56.329 0.593 0.000 2.279 319 c CB 1.102 44.025 42.510 0.688 0.000 2.334 319 c HN 1.017 nan 8.230 nan 0.000 0.559 320 E N 0.315 120.848 120.200 0.555 0.000 2.390 320 E HA 0.662 4.995 4.350 -0.027 0.000 0.280 320 E C -1.869 174.888 176.600 0.262 0.000 0.992 320 E CA -0.412 56.165 56.400 0.295 0.000 0.790 320 E CB 1.923 31.709 29.700 0.143 0.000 1.248 320 E HN 0.661 nan 8.360 nan 0.000 0.447 321 F N 0.237 120.075 119.950 -0.186 0.000 2.678 321 F HA 0.374 4.884 4.527 -0.028 0.000 0.308 321 F C -1.381 174.118 175.800 -0.503 0.000 1.118 321 F CA -1.016 56.819 58.000 -0.275 0.000 0.959 321 F CB 1.377 40.203 39.000 -0.290 0.000 1.305 321 F HN 0.365 nan 8.300 nan 0.000 0.443 322 Q N 2.823 122.419 119.800 -0.340 0.000 2.295 322 Q HA 0.658 4.981 4.340 -0.027 0.000 0.259 322 Q C 0.052 175.986 176.000 -0.109 0.000 0.976 322 Q CA -0.426 55.081 55.803 -0.494 0.000 0.923 322 Q CB 1.443 30.004 28.738 -0.295 0.000 1.185 322 Q HN 1.034 nan 8.270 nan 0.000 0.410 323 A N 0.000 122.716 122.820 -0.174 0.000 2.254 323 A HA 0.000 4.304 4.320 -0.027 0.000 0.244 323 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 323 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486