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 2va4_1_A DATA FIRST_RESID 207 DATA SEQUENCE SMPAISMPQK SFNATAERGE EMTFScRASG SPEPAISWFR NGKLIEENEK DATA SEQUENCE YILKGSNTEL TVRNIINSDG GPYVcRATNK AGEDEKQAFL QVFVQPHIIQ DATA SEQUENCE LKNETTYENG QVTLVcDAEG EPIPEITWKR AVDGFTFTEG DKSLDGRIEV DATA SEQUENCE KGQHGSSSLH IKDVKLSDSG RYDcEAASRI GGHQKSMYLD IE 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 207 S HA 0.000 nan 4.470 nan 0.000 0.327 207 S C 0.000 174.596 174.600 -0.007 0.000 1.055 207 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 207 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 208 M N 1.902 121.498 119.600 -0.008 0.000 2.252 208 M HA 0.229 4.709 4.480 0.000 0.000 0.329 208 M C -2.292 174.001 176.300 -0.012 0.000 1.101 208 M CA -0.847 54.447 55.300 -0.011 0.000 1.117 208 M CB 0.047 32.640 32.600 -0.012 0.000 1.563 208 M HN 0.487 nan 8.290 nan 0.000 0.445 209 P HA 0.240 nan 4.420 nan 0.000 0.276 209 P C -1.656 175.633 177.300 -0.018 0.000 1.230 209 P CA -0.262 62.828 63.100 -0.017 0.000 0.776 209 P CB 0.729 32.416 31.700 -0.022 0.000 0.888 210 A N 4.026 126.837 122.820 -0.015 0.000 2.353 210 A HA 0.560 4.880 4.320 0.000 0.000 0.299 210 A C -0.304 177.271 177.584 -0.014 0.000 1.089 210 A CA -0.735 51.293 52.037 -0.014 0.000 0.736 210 A CB 0.391 19.386 19.000 -0.009 0.000 1.195 210 A HN 0.444 nan 8.150 nan 0.000 0.447 211 I N 1.606 122.164 120.570 -0.019 0.000 2.519 211 I HA 0.325 4.495 4.170 0.000 0.000 0.287 211 I C 0.843 176.961 176.117 0.001 0.000 1.047 211 I CA 0.109 61.397 61.300 -0.019 0.000 1.381 211 I CB 1.674 39.652 38.000 -0.038 0.000 1.417 211 I HN 0.584 nan 8.210 nan 0.000 0.540 212 S N 6.744 122.453 115.700 0.015 0.000 2.536 212 S HA 0.741 5.211 4.470 0.000 0.000 0.298 212 S C -0.747 173.889 174.600 0.059 0.000 1.083 212 S CA -0.750 57.469 58.200 0.032 0.000 0.995 212 S CB 1.092 64.311 63.200 0.033 0.000 1.058 212 S HN 0.533 nan 8.310 nan 0.000 0.488 213 M N 4.402 124.044 119.600 0.071 0.000 2.224 213 M HA 0.337 4.817 4.480 0.000 0.000 0.281 213 M C -1.845 174.513 176.300 0.096 0.000 1.025 213 M CA -1.699 53.669 55.300 0.113 0.000 0.954 213 M CB 2.195 34.874 32.600 0.131 0.000 1.639 213 M HN 0.525 nan 8.290 nan 0.000 0.461 214 P HA -0.059 nan 4.420 nan 0.000 0.214 214 P C -0.378 176.952 177.300 0.050 0.000 1.162 214 P CA 1.076 64.224 63.100 0.081 0.000 0.879 214 P CB 0.305 32.065 31.700 0.100 0.000 0.786 215 Q N -0.453 119.390 119.800 0.072 0.000 2.356 215 Q HA 0.262 4.602 4.340 0.000 0.000 0.270 215 Q C 0.421 176.390 176.000 -0.050 0.000 1.058 215 Q CA -0.630 55.114 55.803 -0.098 0.000 0.802 215 Q CB 1.642 30.201 28.738 -0.299 0.000 1.303 215 Q HN 0.037 nan 8.270 nan 0.000 0.444 216 K N 0.225 120.550 120.400 -0.125 0.000 2.425 216 K HA 0.338 4.658 4.320 0.000 0.000 0.201 216 K C -0.164 176.443 176.600 0.010 0.000 1.128 216 K CA -0.173 56.145 56.287 0.051 0.000 1.000 216 K CB 0.949 33.490 32.500 0.068 0.000 0.961 216 K HN 0.211 nan 8.250 nan 0.000 0.555 217 S N 0.912 116.464 115.700 -0.246 0.000 2.473 217 S HA 0.608 5.079 4.470 0.000 0.000 0.307 217 S C -1.283 173.121 174.600 -0.326 0.000 1.094 217 S CA -0.689 57.461 58.200 -0.082 0.000 1.070 217 S CB 0.588 63.780 63.200 -0.014 0.000 1.019 217 S HN 0.175 nan 8.310 nan 0.000 0.480 218 F N 1.800 121.810 119.950 0.101 0.000 2.576 218 F HA 0.531 5.058 4.527 0.000 0.000 0.313 218 F C 0.161 175.996 175.800 0.059 0.000 1.078 218 F CA -0.992 57.068 58.000 0.099 0.000 0.921 218 F CB 1.733 40.832 39.000 0.164 0.000 1.232 218 F HN 0.337 nan 8.300 nan 0.000 0.459 219 N N 1.359 120.200 118.700 0.235 0.000 2.284 219 N HA 0.797 5.537 4.740 0.000 0.000 0.300 219 N C -1.275 174.304 175.510 0.116 0.000 1.047 219 N CA -0.603 52.511 53.050 0.108 0.000 0.821 219 N CB 2.197 40.827 38.487 0.238 0.000 1.337 219 N HN 0.764 nan 8.380 nan 0.000 0.482 220 A N 0.565 123.392 122.820 0.012 0.000 2.527 220 A HA 0.794 5.114 4.320 0.000 0.000 0.293 220 A C -0.748 176.883 177.584 0.079 0.000 1.117 220 A CA -0.550 51.519 52.037 0.052 0.000 0.723 220 A CB 1.180 20.183 19.000 0.005 0.000 1.313 220 A HN 0.416 nan 8.150 nan 0.000 0.411 221 T N 1.566 116.182 114.554 0.103 0.000 2.794 221 T HA 0.625 4.976 4.350 0.000 0.000 0.280 221 T C 0.463 175.191 174.700 0.047 0.000 0.987 221 T CA 0.313 62.485 62.100 0.120 0.000 0.993 221 T CB 1.386 70.329 68.868 0.126 0.000 0.939 221 T HN 1.258 nan 8.240 nan 0.000 0.449 222 A N 2.509 125.352 122.820 0.039 0.000 2.406 222 A HA 0.445 4.765 4.320 0.000 0.000 0.243 222 A C 0.985 178.562 177.584 -0.012 0.000 1.082 222 A CA -0.250 51.789 52.037 0.002 0.000 0.786 222 A CB -0.133 18.867 19.000 0.000 0.000 1.029 222 A HN 0.904 nan 8.150 nan 0.000 0.495 223 E N -0.700 119.482 120.200 -0.030 0.000 3.253 223 E HA -0.225 4.125 4.350 0.000 0.000 0.284 223 E C 0.616 177.193 176.600 -0.037 0.000 0.958 223 E CA 1.609 57.984 56.400 -0.041 0.000 0.917 223 E CB -1.164 28.504 29.700 -0.053 0.000 1.466 223 E HN 0.790 nan 8.360 nan 0.000 0.455 224 R N -0.038 120.445 120.500 -0.027 0.000 2.388 224 R HA 0.210 4.550 4.340 0.000 0.000 0.247 224 R C 1.359 177.640 176.300 -0.031 0.000 0.931 224 R CA 0.509 56.594 56.100 -0.024 0.000 1.082 224 R CB 0.431 30.726 30.300 -0.008 0.000 1.135 224 R HN 0.253 nan 8.270 nan 0.000 0.525 225 G N 1.973 110.747 108.800 -0.043 0.000 2.179 225 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 225 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 225 G C -0.187 174.679 174.900 -0.057 0.000 1.010 225 G CA 0.221 45.290 45.100 -0.052 0.000 0.736 225 G HN 0.411 nan 8.290 nan 0.000 0.513 226 E N 0.329 120.497 120.200 -0.053 0.000 2.349 226 E HA 0.510 4.860 4.350 0.000 0.000 0.265 226 E C 0.567 177.112 176.600 -0.091 0.000 1.064 226 E CA 0.081 56.448 56.400 -0.055 0.000 0.886 226 E CB 0.634 30.316 29.700 -0.030 0.000 1.036 226 E HN 0.732 nan 8.360 nan 0.000 0.413 227 E N 1.656 121.793 120.200 -0.105 0.000 2.393 227 E HA 0.546 4.896 4.350 0.000 0.000 0.273 227 E C -1.060 175.427 176.600 -0.189 0.000 0.918 227 E CA -0.923 55.377 56.400 -0.168 0.000 0.773 227 E CB 1.389 30.983 29.700 -0.176 0.000 1.275 227 E HN 0.154 nan 8.360 nan 0.000 0.451 228 M N 1.252 120.657 119.600 -0.324 0.000 2.518 228 M HA 0.376 4.856 4.480 0.000 0.000 0.300 228 M C -1.083 174.797 176.300 -0.700 0.000 1.175 228 M CA -0.682 54.380 55.300 -0.397 0.000 0.890 228 M CB 2.162 34.544 32.600 -0.363 0.000 1.710 228 M HN 0.648 nan 8.290 nan 0.000 0.453 229 T N 2.932 117.140 114.554 -0.576 0.000 2.791 229 T HA 0.665 5.016 4.350 0.000 0.000 0.288 229 T C -0.792 173.570 174.700 -0.563 0.000 0.999 229 T CA -0.272 61.469 62.100 -0.599 0.000 0.952 229 T CB 0.305 69.010 68.868 -0.272 0.000 0.938 229 T HN 0.210 nan 8.240 nan 0.000 0.444 230 F N 2.333 121.923 119.950 -0.601 0.000 2.394 230 F HA 0.624 5.152 4.527 0.000 0.000 0.340 230 F C 1.032 176.774 175.800 -0.096 0.000 1.105 230 F CA -1.570 56.146 58.000 -0.473 0.000 1.124 230 F CB 1.010 39.590 39.000 -0.701 0.000 1.145 230 F HN 0.463 nan 8.300 nan 0.000 0.505 231 S N 1.470 117.418 115.700 0.414 0.000 2.526 231 S HA 0.714 5.184 4.470 0.000 0.000 0.293 231 S C -1.218 173.681 174.600 0.498 0.000 1.092 231 S CA -0.718 57.736 58.200 0.422 0.000 0.980 231 S CB 1.590 64.943 63.200 0.256 0.000 1.048 231 S HN 0.866 nan 8.310 nan 0.000 0.483 232 c N 3.387 122.250 118.600 0.438 0.000 2.446 232 c HA 0.768 5.338 4.570 0.000 0.000 0.329 232 c C -0.415 173.730 174.090 0.090 0.000 1.166 232 c CA -0.296 56.133 56.329 0.167 0.000 1.341 232 c CB 0.333 42.743 42.510 -0.166 0.000 1.970 232 c HN 1.124 nan 8.230 nan 0.000 0.452 233 R N 2.921 123.457 120.500 0.060 0.000 2.888 233 R HA 0.915 5.255 4.340 0.000 0.000 0.266 233 R C -1.069 175.238 176.300 0.011 0.000 1.020 233 R CA -0.466 55.657 56.100 0.039 0.000 0.963 233 R CB 2.004 32.337 30.300 0.054 0.000 1.197 233 R HN 0.816 nan 8.270 nan 0.000 0.481 234 A N 0.648 123.471 122.820 0.005 0.000 2.488 234 A HA 0.445 4.766 4.320 0.000 0.000 0.295 234 A C -0.731 176.853 177.584 -0.000 0.000 1.045 234 A CA -0.771 51.263 52.037 -0.005 0.000 0.703 234 A CB 1.416 20.403 19.000 -0.023 0.000 1.271 234 A HN 0.720 nan 8.150 nan 0.000 0.400 235 S N 1.146 116.847 115.700 0.000 0.000 2.614 235 S HA 0.867 5.337 4.470 0.000 0.000 0.265 235 S C 0.436 175.034 174.600 -0.003 0.000 1.303 235 S CA 0.135 58.336 58.200 0.001 0.000 1.000 235 S CB 1.303 64.505 63.200 0.002 0.000 0.935 235 S HN 2.629 nan 8.310 nan 0.000 0.551 236 G N -0.420 108.379 108.800 -0.001 0.000 2.316 236 G HA2 0.360 4.320 3.960 0.000 0.000 0.468 236 G HA3 0.360 4.320 3.960 0.000 0.000 0.468 236 G C -1.056 173.843 174.900 -0.001 0.000 1.523 236 G CA -0.508 44.591 45.100 -0.003 0.000 0.972 236 G HN 1.021 nan 8.290 nan 0.000 0.667 237 S N 1.712 117.411 115.700 -0.002 0.000 2.647 237 S HA 0.803 5.273 4.470 0.000 0.000 0.300 237 S C -2.348 172.251 174.600 -0.001 0.000 1.129 237 S CA -0.923 57.277 58.200 -0.001 0.000 1.029 237 S CB 1.756 64.956 63.200 0.000 0.000 1.007 237 S HN 0.528 nan 8.310 nan 0.000 0.484 238 P HA 0.172 nan 4.420 nan 0.000 0.273 238 P C -0.651 176.649 177.300 0.001 0.000 1.250 238 P CA -0.426 62.675 63.100 0.001 0.000 0.793 238 P CB 0.323 32.024 31.700 0.001 0.000 1.011 239 E N 1.537 121.738 120.200 0.002 0.000 2.606 239 E HA 0.012 4.362 4.350 0.000 0.000 0.248 239 E C -2.031 174.569 176.600 0.001 0.000 1.005 239 E CA -0.914 55.488 56.400 0.003 0.000 0.946 239 E CB -0.914 28.789 29.700 0.006 0.000 0.928 239 E HN 0.212 nan 8.360 nan 0.000 0.494 240 P HA 0.092 nan 4.420 nan 0.000 0.268 240 P C -1.370 175.928 177.300 -0.004 0.000 1.204 240 P CA -0.067 63.030 63.100 -0.006 0.000 0.768 240 P CB 1.181 32.873 31.700 -0.013 0.000 0.842 241 A N 4.456 127.275 122.820 -0.002 0.000 2.362 241 A HA 0.433 4.753 4.320 0.000 0.000 0.276 241 A C 0.006 177.583 177.584 -0.010 0.000 1.153 241 A CA -0.333 51.705 52.037 0.002 0.000 0.813 241 A CB -0.254 18.753 19.000 0.011 0.000 1.081 241 A HN 0.394 nan 8.150 nan 0.000 0.507 242 I N 2.668 123.228 120.570 -0.017 0.000 2.359 242 I HA 0.447 4.617 4.170 0.000 0.000 0.294 242 I C 0.414 176.502 176.117 -0.048 0.000 0.987 242 I CA 0.109 61.371 61.300 -0.064 0.000 1.225 242 I CB 1.009 38.966 38.000 -0.072 0.000 1.366 242 I HN 0.738 nan 8.210 nan 0.000 0.466 243 S N 4.309 119.956 115.700 -0.089 0.000 2.564 243 S HA 0.708 5.178 4.470 0.000 0.000 0.274 243 S C -1.631 172.892 174.600 -0.128 0.000 1.124 243 S CA -0.907 57.256 58.200 -0.061 0.000 0.869 243 S CB 1.753 64.942 63.200 -0.018 0.000 1.105 243 S HN 0.484 nan 8.310 nan 0.000 0.472 244 W N 0.578 121.760 121.300 -0.195 0.000 2.689 244 W HA 0.772 5.432 4.660 0.000 0.000 0.340 244 W C -1.172 175.101 176.519 -0.410 0.000 1.060 244 W CA -0.692 56.592 57.345 -0.101 0.000 1.218 244 W CB 1.301 30.737 29.460 -0.039 0.000 1.410 244 W HN 0.594 nan 8.180 nan 0.000 0.528 245 F N 1.540 121.631 119.950 0.236 0.000 2.576 245 F HA 0.609 5.136 4.527 0.000 0.000 0.313 245 F C -0.094 175.730 175.800 0.041 0.000 1.078 245 F CA -1.334 56.719 58.000 0.089 0.000 0.921 245 F CB 2.292 41.315 39.000 0.038 0.000 1.232 245 F HN 0.069 nan 8.300 nan 0.000 0.459 246 R N 2.115 122.680 120.500 0.109 0.000 2.502 246 R HA 0.433 4.774 4.340 0.000 0.000 0.298 246 R C -0.385 175.904 176.300 -0.019 0.000 1.018 246 R CA -0.325 55.734 56.100 -0.069 0.000 0.899 246 R CB 0.317 30.496 30.300 -0.201 0.000 1.181 246 R HN 0.672 nan 8.270 nan 0.000 0.444 247 N N 2.899 121.582 118.700 -0.028 0.000 2.909 247 N HA -0.194 4.546 4.740 0.000 0.000 0.242 247 N C 0.560 176.087 175.510 0.028 0.000 0.975 247 N CA 1.902 54.946 53.050 -0.009 0.000 0.921 247 N CB -1.085 37.391 38.487 -0.019 0.000 1.112 247 N HN 1.010 nan 8.380 nan 0.000 0.581 248 G N -1.049 107.795 108.800 0.073 0.000 2.380 248 G HA2 -0.241 3.719 3.960 0.000 0.000 0.197 248 G HA3 -0.241 3.719 3.960 0.000 0.000 0.197 248 G C -0.306 174.714 174.900 0.200 0.000 1.001 248 G CA 0.283 45.433 45.100 0.083 0.000 0.668 248 G HN 0.516 nan 8.290 nan 0.000 0.483 249 K N 1.205 121.729 120.400 0.206 0.000 2.164 249 K HA 0.764 5.084 4.320 0.000 0.000 0.258 249 K C -0.035 176.641 176.600 0.128 0.000 0.951 249 K CA -1.144 55.264 56.287 0.201 0.000 0.844 249 K CB 2.753 35.302 32.500 0.081 0.000 1.099 249 K HN 0.497 nan 8.250 nan 0.000 0.435 250 L N 2.345 123.540 121.223 -0.047 0.000 2.514 250 L HA 0.110 4.450 4.340 0.000 0.000 0.280 250 L C -0.196 176.480 176.870 -0.324 0.000 1.223 250 L CA 0.297 54.786 54.840 -0.584 0.000 0.864 250 L CB 0.098 41.898 42.059 -0.432 0.000 1.118 250 L HN 0.621 nan 8.230 nan 0.000 0.494 251 I N 4.784 125.133 120.570 -0.369 0.000 2.352 251 I HA 0.165 4.336 4.170 0.000 0.000 0.290 251 I C 0.213 176.224 176.117 -0.177 0.000 1.036 251 I CA -0.133 60.997 61.300 -0.283 0.000 1.336 251 I CB 0.451 38.236 38.000 -0.358 0.000 1.407 251 I HN 0.667 nan 8.210 nan 0.000 0.497 252 E N 5.546 125.690 120.200 -0.093 0.000 2.231 252 E HA 0.191 4.541 4.350 0.000 0.000 0.277 252 E C -0.553 176.071 176.600 0.040 0.000 0.999 252 E CA -0.715 55.671 56.400 -0.024 0.000 0.827 252 E CB 1.603 31.302 29.700 -0.002 0.000 1.101 252 E HN 0.474 nan 8.360 nan 0.000 0.393 253 E N 2.772 122.989 120.200 0.028 0.000 2.299 253 E HA -0.014 4.336 4.350 0.000 0.000 0.272 253 E C -0.513 176.114 176.600 0.044 0.000 1.043 253 E CA -0.028 56.399 56.400 0.044 0.000 0.895 253 E CB 0.296 30.004 29.700 0.013 0.000 1.011 253 E HN 0.459 nan 8.360 nan 0.000 0.432 254 N N 2.865 121.597 118.700 0.053 0.000 3.600 254 N HA 0.113 4.853 4.740 0.000 0.000 0.348 254 N C 0.087 175.575 175.510 -0.036 0.000 1.649 254 N CA -0.546 52.507 53.050 0.006 0.000 0.710 254 N CB -0.003 38.488 38.487 0.007 0.000 2.380 254 N HN 0.215 nan 8.380 nan 0.000 0.631 255 E N -0.660 119.499 120.200 -0.068 0.000 2.358 255 E HA 0.050 4.400 4.350 0.000 0.000 0.195 255 E C 1.259 177.767 176.600 -0.153 0.000 1.010 255 E CA 0.825 57.169 56.400 -0.093 0.000 0.856 255 E CB -0.003 29.648 29.700 -0.081 0.000 0.795 255 E HN 0.626 nan 8.360 nan 0.000 0.504 256 K N -1.027 119.233 120.400 -0.234 0.000 2.166 256 K HA 0.012 4.332 4.320 0.000 0.000 0.201 256 K C -0.393 175.912 176.600 -0.492 0.000 1.052 256 K CA 0.601 56.635 56.287 -0.422 0.000 0.969 256 K CB 0.202 32.327 32.500 -0.624 0.000 0.761 256 K HN -0.045 nan 8.250 nan 0.000 0.459 257 Y N 0.858 121.097 120.300 -0.103 0.000 2.335 257 Y HA 0.387 4.938 4.550 0.000 0.000 0.338 257 Y C -0.455 175.364 175.900 -0.136 0.000 0.977 257 Y CA -1.552 56.465 58.100 -0.138 0.000 1.114 257 Y CB 1.299 39.694 38.460 -0.108 0.000 1.182 257 Y HN -0.129 nan 8.280 nan 0.000 0.463 258 I N 5.274 125.833 120.570 -0.018 0.000 2.406 258 I HA 0.361 4.531 4.170 0.000 0.000 0.290 258 I C -0.652 175.412 176.117 -0.088 0.000 0.999 258 I CA -1.311 59.953 61.300 -0.060 0.000 1.124 258 I CB 1.322 39.265 38.000 -0.094 0.000 1.289 258 I HN 0.517 nan 8.210 nan 0.000 0.441 259 L N 6.819 128.011 121.223 -0.052 0.000 2.313 259 L HA 0.539 4.879 4.340 0.000 0.000 0.283 259 L C 0.070 176.931 176.870 -0.015 0.000 1.013 259 L CA -0.417 54.400 54.840 -0.039 0.000 0.816 259 L CB 1.444 43.501 42.059 -0.003 0.000 1.236 259 L HN 0.505 nan 8.230 nan 0.000 0.419 260 K N 1.149 121.546 120.400 -0.006 0.000 2.480 260 K HA 0.600 4.920 4.320 0.000 0.000 0.258 260 K C 0.145 176.764 176.600 0.033 0.000 0.990 260 K CA -0.665 55.625 56.287 0.005 0.000 0.857 260 K CB 2.122 34.614 32.500 -0.013 0.000 1.384 260 K HN 0.659 nan 8.250 nan 0.000 0.446 261 G N 0.886 109.704 108.800 0.030 0.000 2.338 261 G HA2 -0.289 3.671 3.960 0.000 0.000 0.296 261 G HA3 -0.289 3.671 3.960 0.000 0.000 0.296 261 G C -0.124 174.809 174.900 0.054 0.000 1.040 261 G CA 0.754 45.878 45.100 0.041 0.000 1.004 261 G HN 0.545 nan 8.290 nan 0.000 0.509 262 S N -0.887 114.841 115.700 0.047 0.000 3.783 262 S HA -0.244 4.226 4.470 0.000 0.000 0.360 262 S C 1.247 175.892 174.600 0.075 0.000 1.006 262 S CA 1.231 59.460 58.200 0.049 0.000 1.115 262 S CB -1.184 62.039 63.200 0.038 0.000 0.893 262 S HN 1.969 nan 8.310 nan 0.000 0.475 263 N N -2.260 116.503 118.700 0.104 0.000 2.863 263 N HA -0.198 4.542 4.740 0.000 0.000 0.245 263 N C 0.971 176.661 175.510 0.299 0.000 1.001 263 N CA 1.987 55.151 53.050 0.190 0.000 0.901 263 N CB -2.222 36.354 38.487 0.148 0.000 1.124 263 N HN 0.929 nan 8.380 nan 0.000 0.582 264 T N -3.454 111.229 114.554 0.214 0.000 3.023 264 T HA 0.069 4.419 4.350 0.000 0.000 0.266 264 T C 0.432 175.337 174.700 0.342 0.000 1.093 264 T CA 0.713 62.961 62.100 0.247 0.000 1.129 264 T CB 0.416 69.369 68.868 0.142 0.000 0.899 264 T HN 0.279 nan 8.240 nan 0.000 0.491 265 E N 0.765 121.100 120.200 0.226 0.000 2.185 265 E HA 0.533 4.883 4.350 0.000 0.000 0.261 265 E C -1.821 174.721 176.600 -0.096 0.000 0.879 265 E CA -0.829 55.622 56.400 0.085 0.000 0.756 265 E CB 1.919 31.635 29.700 0.026 0.000 1.152 265 E HN 0.133 nan 8.360 nan 0.000 0.416 266 L N 2.792 123.793 121.223 -0.370 0.000 2.305 266 L HA 0.461 4.802 4.340 0.000 0.000 0.284 266 L C -0.910 175.562 176.870 -0.664 0.000 1.013 266 L CA -0.049 54.409 54.840 -0.637 0.000 0.819 266 L CB 1.808 43.076 42.059 -1.318 0.000 1.227 266 L HN 0.325 nan 8.230 nan 0.000 0.417 267 T N 4.780 119.050 114.554 -0.474 0.000 2.771 267 T HA 0.570 4.920 4.350 0.000 0.000 0.281 267 T C -0.558 173.892 174.700 -0.416 0.000 0.982 267 T CA -0.345 61.467 62.100 -0.480 0.000 0.978 267 T CB 1.305 69.993 68.868 -0.299 0.000 0.930 267 T HN 0.364 nan 8.240 nan 0.000 0.447 268 V N 5.217 124.797 119.914 -0.556 0.000 2.394 268 V HA 0.493 4.613 4.120 0.000 0.000 0.282 268 V C 0.384 176.290 176.094 -0.314 0.000 1.031 268 V CA -0.773 61.304 62.300 -0.371 0.000 0.881 268 V CB 1.191 32.757 31.823 -0.427 0.000 0.982 268 V HN 0.718 nan 8.190 nan 0.000 0.451 269 R N 2.814 123.156 120.500 -0.262 0.000 2.787 269 R HA 0.479 4.820 4.340 0.000 0.000 0.271 269 R C 0.190 176.381 176.300 -0.181 0.000 0.993 269 R CA -0.870 55.105 56.100 -0.208 0.000 0.993 269 R CB 0.858 31.046 30.300 -0.186 0.000 1.155 269 R HN 0.825 nan 8.270 nan 0.000 0.486 270 N N 0.557 119.174 118.700 -0.138 0.000 2.725 270 N HA -0.197 4.543 4.740 0.000 0.000 0.251 270 N C -0.711 174.735 175.510 -0.106 0.000 1.031 270 N CA 0.013 52.996 53.050 -0.112 0.000 0.720 270 N CB -1.091 37.327 38.487 -0.115 0.000 0.930 270 N HN 0.451 nan 8.380 nan 0.000 0.543 271 I N 1.305 121.815 120.570 -0.100 0.000 2.826 271 I HA -0.009 4.161 4.170 0.000 0.000 0.295 271 I C 1.077 177.161 176.117 -0.055 0.000 1.213 271 I CA 0.637 61.890 61.300 -0.079 0.000 1.436 271 I CB 0.052 38.007 38.000 -0.074 0.000 1.348 271 I HN 0.250 nan 8.210 nan 0.000 0.570 272 I N 2.172 122.716 120.570 -0.043 0.000 3.174 272 I HA 0.357 4.527 4.170 0.000 0.000 0.313 272 I C 0.791 176.896 176.117 -0.021 0.000 1.155 272 I CA -0.957 60.323 61.300 -0.034 0.000 0.977 272 I CB 1.616 39.593 38.000 -0.039 0.000 1.248 272 I HN 0.505 nan 8.210 nan 0.000 0.453 273 N N 1.142 119.832 118.700 -0.017 0.000 2.132 273 N HA -0.237 4.503 4.740 0.000 0.000 0.191 273 N C 1.599 177.104 175.510 -0.008 0.000 1.015 273 N CA 2.247 55.290 53.050 -0.011 0.000 0.864 273 N CB 0.085 38.570 38.487 -0.004 0.000 1.006 273 N HN 0.823 nan 8.380 nan 0.000 0.430 274 S N -0.224 115.474 115.700 -0.005 0.000 2.481 274 S HA -0.043 4.427 4.470 0.000 0.000 0.231 274 S C 0.937 175.549 174.600 0.020 0.000 0.996 274 S CA 0.700 58.902 58.200 0.003 0.000 0.942 274 S CB 0.068 63.269 63.200 0.001 0.000 0.768 274 S HN 0.249 nan 8.310 nan 0.000 0.520 275 D N 2.263 122.685 120.400 0.037 0.000 2.363 275 D HA 0.144 4.784 4.640 0.000 0.000 0.226 275 D C 1.028 177.402 176.300 0.123 0.000 1.020 275 D CA 0.399 54.470 54.000 0.119 0.000 0.892 275 D CB -0.519 40.344 40.800 0.104 0.000 0.900 275 D HN 0.540 nan 8.370 nan 0.000 0.531 276 G N -0.416 108.388 108.800 0.008 0.000 2.483 276 G HA2 0.462 4.422 3.960 0.000 0.000 0.248 276 G HA3 0.462 4.422 3.960 0.000 0.000 0.248 276 G C 0.620 175.423 174.900 -0.163 0.000 1.248 276 G CA 0.366 45.415 45.100 -0.085 0.000 0.838 276 G HN 0.348 nan 8.290 nan 0.000 0.566 277 G N 1.840 110.377 108.800 -0.438 0.000 2.352 277 G HA2 0.090 4.050 3.960 0.000 0.000 0.324 277 G HA3 0.090 4.050 3.960 0.000 0.000 0.324 277 G C -3.310 171.321 174.900 -0.447 0.000 1.249 277 G CA -0.617 44.158 45.100 -0.541 0.000 1.053 277 G HN 0.724 nan 8.290 nan 0.000 0.492 278 P HA 0.512 nan 4.420 nan 0.000 0.276 278 P C -1.130 176.104 177.300 -0.111 0.000 1.230 278 P CA 0.179 63.322 63.100 0.071 0.000 0.776 278 P CB 0.243 32.022 31.700 0.132 0.000 0.888 279 Y N 0.959 121.278 120.300 0.032 0.000 2.350 279 Y HA 0.411 4.961 4.550 0.000 0.000 0.338 279 Y C 0.043 176.112 175.900 0.281 0.000 0.961 279 Y CA -1.093 57.094 58.100 0.145 0.000 1.100 279 Y CB 1.752 40.267 38.460 0.090 0.000 1.179 279 Y HN 0.022 nan 8.280 nan 0.000 0.454 280 V N 3.524 123.690 119.914 0.420 0.000 2.370 280 V HA 0.185 4.305 4.120 0.000 0.000 0.283 280 V C -0.303 175.927 176.094 0.226 0.000 1.023 280 V CA -0.884 61.580 62.300 0.273 0.000 0.857 280 V CB 1.244 33.162 31.823 0.159 0.000 0.985 280 V HN 0.940 nan 8.190 nan 0.000 0.443 281 c N 7.679 126.193 118.600 -0.144 0.000 2.325 281 c HA 0.572 5.142 4.570 0.000 0.000 0.347 281 c C 0.368 174.289 174.090 -0.281 0.000 1.263 281 c CA -0.572 55.373 56.329 -0.640 0.000 1.806 281 c CB -0.355 41.537 42.510 -1.029 0.000 2.405 281 c HN 0.986 nan 8.230 nan 0.000 0.537 282 R N 4.611 125.010 120.500 -0.168 0.000 2.445 282 R HA 0.681 5.022 4.340 0.000 0.000 0.308 282 R C -0.784 175.462 176.300 -0.089 0.000 0.961 282 R CA -0.203 55.852 56.100 -0.076 0.000 0.862 282 R CB 1.333 31.646 30.300 0.022 0.000 1.144 282 R HN 0.869 nan 8.270 nan 0.000 0.447 283 A N 3.072 125.842 122.820 -0.083 0.000 2.318 283 A HA 0.613 4.933 4.320 0.000 0.000 0.317 283 A C -1.039 176.523 177.584 -0.036 0.000 1.159 283 A CA -0.512 51.489 52.037 -0.061 0.000 0.799 283 A CB 1.743 20.703 19.000 -0.067 0.000 1.194 283 A HN 0.701 nan 8.150 nan 0.000 0.479 284 T N 2.518 117.060 114.554 -0.019 0.000 2.912 284 T HA 0.659 5.009 4.350 0.000 0.000 0.299 284 T C -0.627 174.069 174.700 -0.007 0.000 1.052 284 T CA -0.786 61.307 62.100 -0.012 0.000 0.996 284 T CB 1.617 70.483 68.868 -0.002 0.000 1.070 284 T HN 0.964 nan 8.240 nan 0.000 0.465 285 N N 0.574 119.269 118.700 -0.008 0.000 3.204 285 N HA 0.384 5.125 4.740 0.000 0.000 0.285 285 N C 0.334 175.841 175.510 -0.005 0.000 1.536 285 N CA -1.099 51.949 53.050 -0.004 0.000 0.832 285 N CB 0.708 39.192 38.487 -0.005 0.000 1.645 285 N HN 0.292 nan 8.380 nan 0.000 0.586 286 K N -0.611 119.787 120.400 -0.003 0.000 2.218 286 K HA -0.013 4.307 4.320 0.000 0.000 0.205 286 K C 1.409 178.005 176.600 -0.006 0.000 1.046 286 K CA 1.898 58.182 56.287 -0.004 0.000 0.933 286 K CB -0.369 32.130 32.500 -0.002 0.000 0.728 286 K HN 0.603 nan 8.250 nan 0.000 0.454 287 A N 0.497 123.313 122.820 -0.007 0.000 2.208 287 A HA 0.311 4.631 4.320 0.000 0.000 0.209 287 A C 0.909 178.486 177.584 -0.011 0.000 1.161 287 A CA 0.890 52.922 52.037 -0.008 0.000 0.782 287 A CB -0.017 18.979 19.000 -0.007 0.000 0.816 287 A HN 0.385 nan 8.150 nan 0.000 0.477 288 G N -0.707 108.085 108.800 -0.013 0.000 2.320 288 G HA2 0.374 4.334 3.960 0.000 0.000 0.274 288 G HA3 0.374 4.334 3.960 0.000 0.000 0.274 288 G C -1.078 173.809 174.900 -0.021 0.000 1.324 288 G CA -0.180 44.909 45.100 -0.017 0.000 0.957 288 G HN 0.943 nan 8.290 nan 0.000 0.481 289 E N -0.668 119.515 120.200 -0.028 0.000 2.408 289 E HA 0.672 5.023 4.350 0.000 0.000 0.275 289 E C -1.888 174.688 176.600 -0.040 0.000 0.935 289 E CA -0.933 55.447 56.400 -0.035 0.000 0.775 289 E CB 2.932 32.606 29.700 -0.043 0.000 1.277 289 E HN 0.489 nan 8.360 nan 0.000 0.455 290 D N 0.325 120.697 120.400 -0.046 0.000 2.671 290 D HA 0.396 5.036 4.640 0.000 0.000 0.232 290 D C -1.369 174.892 176.300 -0.065 0.000 1.114 290 D CA -0.428 53.542 54.000 -0.049 0.000 0.858 290 D CB 1.994 42.769 40.800 -0.041 0.000 1.544 290 D HN 0.486 nan 8.370 nan 0.000 0.471 291 E N 1.423 121.584 120.200 -0.064 0.000 2.293 291 E HA 0.525 4.875 4.350 0.000 0.000 0.270 291 E C -0.770 175.798 176.600 -0.053 0.000 0.879 291 E CA -0.808 55.548 56.400 -0.073 0.000 0.756 291 E CB 2.137 31.790 29.700 -0.080 0.000 1.208 291 E HN 0.197 nan 8.360 nan 0.000 0.428 292 K N 1.652 122.019 120.400 -0.055 0.000 2.512 292 K HA 0.375 4.695 4.320 0.000 0.000 0.263 292 K C -1.112 175.500 176.600 0.021 0.000 0.966 292 K CA -0.889 55.388 56.287 -0.017 0.000 0.851 292 K CB 2.352 34.844 32.500 -0.013 0.000 1.395 292 K HN 0.355 nan 8.250 nan 0.000 0.440 293 Q N 0.673 120.513 119.800 0.067 0.000 2.312 293 Q HA 0.530 4.870 4.340 0.000 0.000 0.263 293 Q C -1.083 175.021 176.000 0.174 0.000 0.995 293 Q CA -0.766 55.117 55.803 0.134 0.000 0.853 293 Q CB 2.207 31.025 28.738 0.133 0.000 1.300 293 Q HN 0.663 nan 8.270 nan 0.000 0.448 294 A N 2.427 125.378 122.820 0.219 0.000 2.303 294 A HA 0.695 5.016 4.320 0.000 0.000 0.317 294 A C -1.343 176.313 177.584 0.119 0.000 1.149 294 A CA -0.320 51.797 52.037 0.133 0.000 0.822 294 A CB 0.545 19.476 19.000 -0.114 0.000 1.131 294 A HN 0.677 nan 8.150 nan 0.000 0.493 295 F N 1.952 121.905 119.950 0.005 0.000 2.539 295 F HA 0.583 5.110 4.527 0.000 0.000 0.318 295 F C -1.178 174.671 175.800 0.081 0.000 1.135 295 F CA -0.963 57.064 58.000 0.045 0.000 0.915 295 F CB 1.845 40.875 39.000 0.050 0.000 1.176 295 F HN 0.463 nan 8.300 nan 0.000 0.440 296 L N 5.828 126.783 121.223 -0.447 0.000 2.298 296 L HA 0.504 4.844 4.340 0.000 0.000 0.284 296 L C -1.006 175.642 176.870 -0.370 0.000 1.013 296 L CA -0.358 54.370 54.840 -0.187 0.000 0.824 296 L CB 1.340 43.395 42.059 -0.007 0.000 1.221 296 L HN 0.717 nan 8.230 nan 0.000 0.418 297 Q N 3.467 123.176 119.800 -0.151 0.000 2.340 297 Q HA 0.559 4.899 4.340 0.000 0.000 0.259 297 Q C -1.464 174.281 176.000 -0.425 0.000 0.964 297 Q CA -0.356 55.307 55.803 -0.233 0.000 0.900 297 Q CB 1.343 29.980 28.738 -0.169 0.000 1.228 297 Q HN 0.569 nan 8.270 nan 0.000 0.449 298 V N 5.640 125.353 119.914 -0.335 0.000 2.407 298 V HA 0.425 4.545 4.120 0.000 0.000 0.278 298 V C -0.378 175.549 176.094 -0.279 0.000 1.037 298 V CA -0.498 61.642 62.300 -0.265 0.000 0.900 298 V CB 0.354 32.115 31.823 -0.104 0.000 0.983 298 V HN 0.636 nan 8.190 nan 0.000 0.459 299 F N 3.315 123.287 119.950 0.038 0.000 2.403 299 F HA 0.667 5.195 4.527 0.001 0.000 0.326 299 F C 0.267 176.076 175.800 0.015 0.000 1.081 299 F CA -0.898 57.120 58.000 0.030 0.000 1.041 299 F CB 1.613 40.631 39.000 0.031 0.000 1.234 299 F HN 0.145 nan 8.300 nan 0.000 0.503 300 V N 2.143 122.196 119.914 0.231 0.000 2.483 300 V HA 0.270 4.390 4.120 0.000 0.000 0.297 300 V C -0.409 175.736 176.094 0.085 0.000 1.027 300 V CA -1.068 61.299 62.300 0.112 0.000 0.855 300 V CB 1.413 33.282 31.823 0.076 0.000 0.995 300 V HN 0.754 nan 8.190 nan 0.000 0.424 301 Q N 4.897 124.729 119.800 0.054 0.000 2.454 301 Q HA 0.358 4.698 4.340 0.000 0.000 0.247 301 Q C -2.527 173.497 176.000 0.040 0.000 1.028 301 Q CA -1.679 54.144 55.803 0.034 0.000 0.910 301 Q CB 0.098 28.847 28.738 0.018 0.000 1.276 301 Q HN 0.387 nan 8.270 nan 0.000 0.489 302 P HA -0.054 nan 4.420 nan 0.000 0.265 302 P C -1.101 176.274 177.300 0.125 0.000 1.193 302 P CA 0.649 63.788 63.100 0.064 0.000 0.765 302 P CB 0.316 32.045 31.700 0.047 0.000 0.823 303 H N 3.353 122.432 119.070 0.015 0.000 2.934 303 H HA 0.328 4.885 4.556 0.000 0.000 0.340 303 H C -0.747 174.671 175.328 0.149 0.000 1.008 303 H CA -0.771 55.285 56.048 0.015 0.000 1.317 303 H CB 1.059 30.759 29.762 -0.104 0.000 1.670 303 H HN 0.241 nan 8.280 nan 0.000 0.516 304 I N 7.358 127.904 120.570 -0.039 0.000 2.436 304 I HA -0.010 4.160 4.170 0.000 0.000 0.289 304 I C 1.848 177.795 176.117 -0.285 0.000 1.083 304 I CA 0.141 61.346 61.300 -0.158 0.000 1.372 304 I CB 0.637 38.518 38.000 -0.199 0.000 1.408 304 I HN 0.570 nan 8.210 nan 0.000 0.516 305 I N 2.386 122.893 120.570 -0.105 0.000 3.968 305 I HA 0.278 4.448 4.170 0.000 0.000 0.328 305 I C 0.467 176.585 176.117 0.002 0.000 1.290 305 I CA 0.146 61.437 61.300 -0.015 0.000 1.163 305 I CB 0.126 38.172 38.000 0.077 0.000 1.024 305 I HN 0.602 nan 8.210 nan 0.000 0.413 306 Q N 2.027 121.816 119.800 -0.018 0.000 2.280 306 Q HA 0.517 4.857 4.340 0.000 0.000 0.259 306 Q C -2.182 173.813 176.000 -0.009 0.000 0.964 306 Q CA -0.624 55.181 55.803 0.003 0.000 0.844 306 Q CB 2.850 31.602 28.738 0.024 0.000 1.334 306 Q HN 0.324 nan 8.270 nan 0.000 0.423 307 L N 4.238 125.463 121.223 0.003 0.000 2.617 307 L HA 0.460 4.801 4.340 0.000 0.000 0.259 307 L C -1.648 175.252 176.870 0.049 0.000 0.995 307 L CA -0.276 54.576 54.840 0.021 0.000 0.899 307 L CB 1.243 43.283 42.059 -0.031 0.000 1.181 307 L HN 0.426 nan 8.230 nan 0.000 0.437 308 K N 2.212 122.651 120.400 0.064 0.000 2.118 308 K HA 0.423 4.743 4.320 0.000 0.000 0.267 308 K C -0.130 176.513 176.600 0.073 0.000 0.991 308 K CA -0.743 55.582 56.287 0.064 0.000 0.916 308 K CB 0.897 33.428 32.500 0.051 0.000 1.041 308 K HN 0.461 nan 8.250 nan 0.000 0.455 309 N N 2.162 120.915 118.700 0.088 0.000 2.416 309 N HA 0.034 4.774 4.740 0.000 0.000 0.246 309 N C -0.161 175.382 175.510 0.055 0.000 1.260 309 N CA 0.365 53.475 53.050 0.099 0.000 0.897 309 N CB 0.595 39.160 38.487 0.129 0.000 1.110 309 N HN 0.309 nan 8.380 nan 0.000 0.439 310 E N -0.201 120.022 120.200 0.038 0.000 2.343 310 E HA 0.443 4.793 4.350 0.000 0.000 0.270 310 E C -0.620 175.982 176.600 0.003 0.000 0.895 310 E CA -0.701 55.699 56.400 -0.000 0.000 0.767 310 E CB 1.979 31.646 29.700 -0.055 0.000 1.248 310 E HN 0.641 nan 8.360 nan 0.000 0.440 311 T N -1.698 112.852 114.554 -0.006 0.000 2.893 311 T HA 0.715 5.065 4.350 0.000 0.000 0.291 311 T C -0.056 174.621 174.700 -0.038 0.000 1.028 311 T CA -0.648 61.449 62.100 -0.005 0.000 0.995 311 T CB 2.300 71.182 68.868 0.024 0.000 1.051 311 T HN 0.340 nan 8.240 nan 0.000 0.470 312 T N 0.363 114.877 114.554 -0.066 0.000 2.696 312 T HA 0.696 5.046 4.350 0.000 0.000 0.291 312 T C -1.788 172.860 174.700 -0.088 0.000 1.095 312 T CA -0.841 61.163 62.100 -0.161 0.000 1.026 312 T CB 0.958 69.640 68.868 -0.309 0.000 1.390 312 T HN 0.778 nan 8.240 nan 0.000 0.513 313 Y N -0.282 120.005 120.300 -0.022 0.000 2.549 313 Y HA 0.762 5.312 4.550 0.000 0.000 0.339 313 Y C 0.207 176.093 175.900 -0.022 0.000 1.053 313 Y CA -1.297 56.793 58.100 -0.016 0.000 1.105 313 Y CB 0.647 39.100 38.460 -0.012 0.000 1.258 313 Y HN 0.658 nan 8.280 nan 0.000 0.478 314 E N 1.393 121.700 120.200 0.177 0.000 2.442 314 E HA -0.012 4.339 4.350 0.000 0.000 0.262 314 E C -0.525 176.171 176.600 0.160 0.000 1.004 314 E CA 0.775 57.232 56.400 0.095 0.000 0.928 314 E CB -0.117 29.631 29.700 0.081 0.000 0.937 314 E HN 0.917 nan 8.360 nan 0.000 0.446 315 N N 1.271 119.999 118.700 0.046 0.000 2.776 315 N HA -0.197 4.543 4.740 0.000 0.000 0.249 315 N C -0.280 175.279 175.510 0.082 0.000 1.111 315 N CA 0.223 53.311 53.050 0.064 0.000 0.711 315 N CB -0.898 37.652 38.487 0.105 0.000 1.065 315 N HN 0.548 nan 8.380 nan 0.000 0.556 316 G N -0.591 108.113 108.800 -0.159 0.000 3.217 316 G HA2 0.685 4.645 3.960 0.000 0.000 0.213 316 G HA3 0.685 4.645 3.960 0.000 0.000 0.213 316 G C -1.075 173.641 174.900 -0.305 0.000 1.294 316 G CA -0.333 44.542 45.100 -0.376 0.000 0.987 316 G HN 0.078 nan 8.290 nan 0.000 0.584 317 Q N -1.416 118.193 119.800 -0.318 0.000 2.394 317 Q HA 0.657 4.997 4.340 0.000 0.000 0.273 317 Q C -1.641 174.208 176.000 -0.252 0.000 1.089 317 Q CA -0.757 54.896 55.803 -0.250 0.000 0.812 317 Q CB 3.225 31.939 28.738 -0.039 0.000 1.353 317 Q HN 0.356 nan 8.270 nan 0.000 0.438 318 V N 0.881 120.606 119.914 -0.316 0.000 2.932 318 V HA 0.546 4.666 4.120 0.000 0.000 0.307 318 V C -1.496 174.517 176.094 -0.135 0.000 1.147 318 V CA -0.286 61.887 62.300 -0.212 0.000 0.951 318 V CB 2.764 34.431 31.823 -0.259 0.000 1.031 318 V HN 0.854 nan 8.190 nan 0.000 0.426 319 T N 7.086 121.621 114.554 -0.032 0.000 2.786 319 T HA 0.592 4.942 4.350 0.000 0.000 0.283 319 T C -0.541 174.080 174.700 -0.132 0.000 0.992 319 T CA -0.293 61.792 62.100 -0.024 0.000 0.954 319 T CB 0.909 69.794 68.868 0.028 0.000 0.934 319 T HN 0.504 nan 8.240 nan 0.000 0.440 320 L N 3.153 124.218 121.223 -0.265 0.000 2.292 320 L HA 0.682 5.023 4.340 0.000 0.000 0.284 320 L C -0.337 176.520 176.870 -0.023 0.000 1.065 320 L CA -1.038 53.657 54.840 -0.242 0.000 0.806 320 L CB 0.936 42.640 42.059 -0.592 0.000 1.175 320 L HN 0.293 nan 8.230 nan 0.000 0.431 321 V N 2.212 122.220 119.914 0.156 0.000 2.555 321 V HA 0.381 4.501 4.120 0.000 0.000 0.302 321 V C -0.508 175.754 176.094 0.280 0.000 1.038 321 V CA -0.546 61.897 62.300 0.237 0.000 0.887 321 V CB 2.118 34.008 31.823 0.112 0.000 0.991 321 V HN 0.926 nan 8.190 nan 0.000 0.434 322 c N 3.953 122.696 118.600 0.239 0.000 2.396 322 c HA 0.722 5.292 4.570 0.000 0.000 0.321 322 c C -1.288 172.792 174.090 -0.018 0.000 1.233 322 c CA -0.391 55.936 56.329 -0.003 0.000 1.440 322 c CB 0.567 42.858 42.510 -0.365 0.000 2.110 322 c HN 0.923 nan 8.230 nan 0.000 0.473 323 D N 3.732 124.116 120.400 -0.027 0.000 2.502 323 D HA 0.714 5.354 4.640 0.000 0.000 0.249 323 D C -0.550 175.732 176.300 -0.030 0.000 1.092 323 D CA 0.286 54.282 54.000 -0.007 0.000 0.839 323 D CB 2.015 42.829 40.800 0.023 0.000 1.264 323 D HN 0.873 nan 8.370 nan 0.000 0.511 324 A N 2.279 125.083 122.820 -0.026 0.000 2.435 324 A HA 0.622 4.942 4.320 0.000 0.000 0.304 324 A C -0.217 177.370 177.584 0.005 0.000 1.064 324 A CA -0.690 51.334 52.037 -0.021 0.000 0.727 324 A CB 1.683 20.656 19.000 -0.046 0.000 1.284 324 A HN 0.430 nan 8.150 nan 0.000 0.415 325 E N -0.346 119.881 120.200 0.044 0.000 2.254 325 E HA 0.678 5.028 4.350 0.000 0.000 0.261 325 E C 0.123 176.746 176.600 0.039 0.000 1.051 325 E CA -0.069 56.360 56.400 0.048 0.000 0.902 325 E CB 1.840 31.593 29.700 0.088 0.000 1.168 325 E HN 1.211 nan 8.360 nan 0.000 0.423 326 G N 0.756 109.572 108.800 0.026 0.000 2.358 326 G HA2 0.272 4.232 3.960 0.000 0.000 0.303 326 G HA3 0.272 4.232 3.960 0.000 0.000 0.303 326 G C -1.764 173.156 174.900 0.033 0.000 1.537 326 G CA -0.806 44.313 45.100 0.031 0.000 0.928 326 G HN 0.359 nan 8.290 nan 0.000 0.656 327 E N 0.782 121.026 120.200 0.073 0.000 2.361 327 E HA 0.596 4.946 4.350 0.000 0.000 0.270 327 E C -2.573 174.119 176.600 0.153 0.000 0.911 327 E CA -1.573 54.903 56.400 0.127 0.000 0.818 327 E CB 2.542 32.353 29.700 0.185 0.000 1.332 327 E HN 0.353 nan 8.360 nan 0.000 0.402 328 P HA 0.034 nan 4.420 nan 0.000 0.269 328 P C -0.032 177.253 177.300 -0.026 0.000 1.217 328 P CA -0.312 62.779 63.100 -0.014 0.000 0.783 328 P CB 0.433 32.076 31.700 -0.095 0.000 0.898 329 I N 2.668 123.211 120.570 -0.044 0.000 2.662 329 I HA 0.033 4.203 4.170 0.000 0.000 0.285 329 I C -1.827 174.248 176.117 -0.070 0.000 1.161 329 I CA -1.745 59.499 61.300 -0.093 0.000 1.415 329 I CB -0.890 37.010 38.000 -0.168 0.000 1.385 329 I HN 0.224 nan 8.210 nan 0.000 0.552 330 P HA 0.196 nan 4.420 nan 0.000 0.274 330 P C -0.314 176.955 177.300 -0.052 0.000 1.231 330 P CA -0.441 62.628 63.100 -0.051 0.000 0.790 330 P CB 0.783 32.458 31.700 -0.042 0.000 0.951 331 E N 1.463 121.636 120.200 -0.045 0.000 2.301 331 E HA 0.353 4.703 4.350 0.000 0.000 0.275 331 E C -0.007 176.558 176.600 -0.060 0.000 1.030 331 E CA -0.334 56.044 56.400 -0.037 0.000 0.852 331 E CB 0.856 30.541 29.700 -0.026 0.000 1.060 331 E HN 0.379 nan 8.360 nan 0.000 0.401 332 I N 1.856 122.388 120.570 -0.063 0.000 2.378 332 I HA 0.208 4.378 4.170 0.000 0.000 0.291 332 I C -0.021 176.027 176.117 -0.115 0.000 0.992 332 I CA -0.345 60.873 61.300 -0.137 0.000 1.154 332 I CB 1.663 39.553 38.000 -0.184 0.000 1.315 332 I HN 0.175 nan 8.210 nan 0.000 0.448 333 T N 4.159 118.613 114.554 -0.165 0.000 2.856 333 T HA 0.440 4.790 4.350 0.000 0.000 0.283 333 T C -1.074 173.539 174.700 -0.146 0.000 1.008 333 T CA -0.479 61.587 62.100 -0.057 0.000 0.997 333 T CB 1.062 69.922 68.868 -0.014 0.000 0.992 333 T HN 0.298 nan 8.240 nan 0.000 0.454 334 W N 1.873 123.241 121.300 0.113 0.000 2.551 334 W HA 0.659 5.319 4.660 -0.000 0.000 0.330 334 W C 0.222 176.870 176.519 0.215 0.000 1.063 334 W CA -0.769 56.662 57.345 0.143 0.000 1.222 334 W CB 1.116 30.664 29.460 0.146 0.000 1.349 334 W HN 0.428 nan 8.180 nan 0.000 0.536 335 K N 2.747 123.392 120.400 0.409 0.000 2.426 335 K HA 0.415 4.735 4.320 0.000 0.000 0.254 335 K C -0.506 176.253 176.600 0.265 0.000 0.936 335 K CA -0.796 55.669 56.287 0.297 0.000 0.801 335 K CB 1.279 33.854 32.500 0.125 0.000 1.139 335 K HN 0.432 nan 8.250 nan 0.000 0.424 336 R N 3.418 124.079 120.500 0.268 0.000 2.216 336 R HA 0.214 4.554 4.340 0.000 0.000 0.332 336 R C 0.525 176.785 176.300 -0.066 0.000 1.056 336 R CA 0.305 56.406 56.100 0.002 0.000 0.901 336 R CB 1.059 31.457 30.300 0.164 0.000 1.039 336 R HN 0.955 nan 8.270 nan 0.000 0.456 337 A N 4.368 127.073 122.820 -0.193 0.000 1.933 337 A HA -0.141 4.179 4.320 0.000 0.000 0.218 337 A C 1.892 179.441 177.584 -0.058 0.000 1.175 337 A CA 1.450 53.429 52.037 -0.097 0.000 0.628 337 A CB -0.358 18.580 19.000 -0.102 0.000 0.814 337 A HN 0.595 nan 8.150 nan 0.000 0.444 338 V N 1.278 121.140 119.914 -0.087 0.000 2.407 338 V HA -0.196 3.924 4.120 0.000 0.000 0.248 338 V C 1.688 177.780 176.094 -0.003 0.000 1.055 338 V CA 2.816 65.091 62.300 -0.042 0.000 1.049 338 V CB -0.449 31.343 31.823 -0.052 0.000 0.662 338 V HN 0.858 nan 8.190 nan 0.000 0.455 339 D N -2.210 118.204 120.400 0.024 0.000 2.474 339 D HA 0.221 4.861 4.640 0.000 0.000 0.213 339 D C 1.439 177.792 176.300 0.089 0.000 1.120 339 D CA 0.830 54.866 54.000 0.060 0.000 0.836 339 D CB 0.198 41.045 40.800 0.078 0.000 1.019 339 D HN 0.631 nan 8.370 nan 0.000 0.507 340 G N 0.435 109.284 108.800 0.082 0.000 2.143 340 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 340 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 340 G C -0.213 174.739 174.900 0.086 0.000 0.991 340 G CA -0.039 45.100 45.100 0.065 0.000 0.689 340 G HN 0.366 nan 8.290 nan 0.000 0.522 341 F N 2.028 121.986 119.950 0.013 0.000 2.443 341 F HA 0.549 5.076 4.527 -0.001 0.000 0.353 341 F C 0.897 176.701 175.800 0.006 0.000 1.101 341 F CA 0.586 58.567 58.000 -0.032 0.000 1.226 341 F CB 1.110 40.081 39.000 -0.049 0.000 1.140 341 F HN -0.002 nan 8.300 nan 0.000 0.557 342 T N 6.740 120.966 114.554 -0.546 0.000 2.794 342 T HA 0.475 4.825 4.350 0.000 0.000 0.280 342 T C -1.028 173.465 174.700 -0.346 0.000 0.987 342 T CA -0.154 61.803 62.100 -0.238 0.000 0.993 342 T CB 0.331 69.049 68.868 -0.251 0.000 0.939 342 T HN 0.275 nan 8.240 nan 0.000 0.449 343 F N 2.214 122.243 119.950 0.132 0.000 2.467 343 F HA 0.542 5.069 4.527 0.001 0.000 0.336 343 F C 1.085 176.998 175.800 0.187 0.000 1.123 343 F CA -0.829 57.280 58.000 0.182 0.000 0.964 343 F CB 1.946 41.087 39.000 0.235 0.000 1.136 343 F HN 0.611 nan 8.300 nan 0.000 0.447 344 T N -1.135 113.573 114.554 0.256 0.000 2.644 344 T HA 0.679 5.029 4.350 0.000 0.000 0.253 344 T C 0.334 175.144 174.700 0.184 0.000 0.910 344 T CA -0.302 61.910 62.100 0.187 0.000 1.066 344 T CB 1.450 70.367 68.868 0.081 0.000 1.484 344 T HN 0.513 nan 8.240 nan 0.000 0.560 345 E N 0.031 120.305 120.200 0.124 0.000 3.439 345 E HA -0.116 4.234 4.350 0.000 0.000 0.385 345 E C 1.317 177.994 176.600 0.129 0.000 1.557 345 E CA 3.274 59.737 56.400 0.106 0.000 1.684 345 E CB -1.697 28.052 29.700 0.082 0.000 1.677 345 E HN 1.830 nan 8.360 nan 0.000 0.455 346 G N -1.210 107.660 108.800 0.116 0.000 2.475 346 G HA2 -0.238 3.723 3.960 0.000 0.000 0.209 346 G HA3 -0.238 3.723 3.960 0.000 0.000 0.209 346 G C -0.149 174.818 174.900 0.112 0.000 1.127 346 G CA 0.309 45.466 45.100 0.096 0.000 0.681 346 G HN 0.474 nan 8.290 nan 0.000 0.517 347 D N 2.278 122.768 120.400 0.150 0.000 2.362 347 D HA 0.548 5.188 4.640 0.000 0.000 0.238 347 D C 0.804 177.243 176.300 0.231 0.000 1.212 347 D CA 0.923 55.031 54.000 0.180 0.000 0.902 347 D CB 0.682 41.610 40.800 0.213 0.000 1.180 347 D HN 0.847 nan 8.370 nan 0.000 0.445 348 K N -1.985 118.553 120.400 0.229 0.000 2.548 348 K HA 0.517 4.837 4.320 0.000 0.000 0.282 348 K C -0.964 175.790 176.600 0.257 0.000 1.006 348 K CA -1.039 55.403 56.287 0.259 0.000 0.892 348 K CB 0.881 33.466 32.500 0.142 0.000 1.499 348 K HN 0.295 nan 8.250 nan 0.000 0.433 349 S N 0.643 116.496 115.700 0.255 0.000 2.562 349 S HA 0.071 4.541 4.470 0.000 0.000 0.281 349 S C 1.205 175.832 174.600 0.046 0.000 1.333 349 S CA -0.742 57.549 58.200 0.152 0.000 1.052 349 S CB 0.315 63.584 63.200 0.115 0.000 0.884 349 S HN 0.531 nan 8.310 nan 0.000 0.506 350 L N 1.898 123.110 121.223 -0.019 0.000 2.103 350 L HA -0.162 4.178 4.340 0.000 0.000 0.215 350 L C 2.257 179.120 176.870 -0.011 0.000 1.080 350 L CA 2.214 57.041 54.840 -0.023 0.000 0.764 350 L CB -1.511 40.512 42.059 -0.060 0.000 0.890 350 L HN 0.971 nan 8.230 nan 0.000 0.435 351 D N -1.888 118.502 120.400 -0.016 0.000 2.349 351 D HA 0.078 4.718 4.640 0.000 0.000 0.215 351 D C 1.649 177.946 176.300 -0.004 0.000 1.016 351 D CA 0.833 54.825 54.000 -0.014 0.000 0.870 351 D CB -0.154 40.631 40.800 -0.024 0.000 0.917 351 D HN 0.328 nan 8.370 nan 0.000 0.524 352 G N 0.910 109.715 108.800 0.009 0.000 2.184 352 G HA2 -0.411 3.550 3.960 0.000 0.000 0.264 352 G HA3 -0.411 3.550 3.960 0.000 0.000 0.264 352 G C 1.273 176.171 174.900 -0.003 0.000 0.975 352 G CA 0.412 45.520 45.100 0.014 0.000 0.642 352 G HN 0.429 nan 8.290 nan 0.000 0.536 353 R N -0.530 119.955 120.500 -0.024 0.000 2.090 353 R HA 0.201 4.541 4.340 0.000 0.000 0.228 353 R C 1.124 177.363 176.300 -0.102 0.000 1.110 353 R CA 1.033 57.093 56.100 -0.066 0.000 0.973 353 R CB 0.031 30.282 30.300 -0.081 0.000 0.869 353 R HN 0.502 nan 8.270 nan 0.000 0.440 354 I N 0.921 121.448 120.570 -0.072 0.000 2.354 354 I HA 0.189 4.359 4.170 0.000 0.000 0.292 354 I C -0.469 175.624 176.117 -0.041 0.000 0.989 354 I CA -0.395 60.822 61.300 -0.138 0.000 1.188 354 I CB 1.772 39.640 38.000 -0.220 0.000 1.342 354 I HN 0.013 nan 8.210 nan 0.000 0.457 355 E N 5.099 125.256 120.200 -0.072 0.000 2.272 355 E HA 0.516 4.866 4.350 0.000 0.000 0.269 355 E C -1.712 174.871 176.600 -0.028 0.000 0.877 355 E CA -0.652 55.755 56.400 0.013 0.000 0.755 355 E CB 2.509 32.236 29.700 0.045 0.000 1.192 355 E HN 0.297 nan 8.360 nan 0.000 0.422 356 V N 4.685 124.627 119.914 0.048 0.000 2.347 356 V HA 0.379 4.500 4.120 0.000 0.000 0.280 356 V C -0.327 175.826 176.094 0.098 0.000 1.021 356 V CA -0.513 61.824 62.300 0.061 0.000 0.847 356 V CB 1.316 33.252 31.823 0.188 0.000 0.990 356 V HN 0.586 nan 8.190 nan 0.000 0.444 357 K N 3.003 123.451 120.400 0.081 0.000 2.270 357 K HA 0.836 5.156 4.320 0.000 0.000 0.255 357 K C -0.054 176.611 176.600 0.109 0.000 0.936 357 K CA -0.505 55.829 56.287 0.079 0.000 0.809 357 K CB 2.339 34.861 32.500 0.037 0.000 1.131 357 K HN 0.886 nan 8.250 nan 0.000 0.427 358 G N 1.513 110.374 108.800 0.101 0.000 2.667 358 G HA2 0.418 4.378 3.960 0.000 0.000 0.294 358 G HA3 0.418 4.378 3.960 0.000 0.000 0.294 358 G C -2.058 172.894 174.900 0.086 0.000 1.467 358 G CA -0.665 44.498 45.100 0.105 0.000 0.852 358 G HN 0.543 nan 8.290 nan 0.000 0.521 359 Q N -0.581 119.274 119.800 0.091 0.000 2.426 359 Q HA 0.510 4.850 4.340 0.000 0.000 0.278 359 Q C -0.338 175.760 176.000 0.162 0.000 1.007 359 Q CA -1.016 54.850 55.803 0.105 0.000 0.850 359 Q CB 1.568 30.361 28.738 0.091 0.000 1.427 359 Q HN 1.176 nan 8.270 nan 0.000 0.391 360 H N 0.703 119.789 119.070 0.026 0.000 2.748 360 H HA -0.187 4.369 4.556 0.000 0.000 0.322 360 H C 0.842 176.184 175.328 0.024 0.000 1.208 360 H CA 2.294 58.357 56.048 0.025 0.000 1.151 360 H CB -1.248 28.529 29.762 0.026 0.000 1.505 360 H HN 1.545 nan 8.280 nan 0.000 0.429 361 G N -0.260 108.510 108.800 -0.050 0.000 2.155 361 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 361 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 361 G C 0.291 175.183 174.900 -0.012 0.000 0.983 361 G CA 0.891 45.952 45.100 -0.065 0.000 0.676 361 G HN 1.095 nan 8.290 nan 0.000 0.528 362 S N -1.114 114.608 115.700 0.036 0.000 2.542 362 S HA 0.823 5.293 4.470 0.000 0.000 0.293 362 S C -0.401 174.248 174.600 0.080 0.000 1.089 362 S CA 0.558 58.790 58.200 0.053 0.000 0.961 362 S CB 2.100 65.349 63.200 0.080 0.000 1.062 362 S HN 1.363 nan 8.310 nan 0.000 0.483 363 S N 2.019 117.790 115.700 0.119 0.000 2.546 363 S HA 0.723 5.193 4.470 0.000 0.000 0.274 363 S C -1.369 173.441 174.600 0.350 0.000 1.121 363 S CA -0.455 57.887 58.200 0.238 0.000 0.887 363 S CB 1.701 65.073 63.200 0.286 0.000 1.094 363 S HN 0.604 nan 8.310 nan 0.000 0.474 364 S N 2.792 118.649 115.700 0.262 0.000 2.454 364 S HA 0.583 5.053 4.470 0.000 0.000 0.306 364 S C -0.989 173.573 174.600 -0.063 0.000 1.100 364 S CA -0.556 57.719 58.200 0.127 0.000 1.087 364 S CB 1.132 64.351 63.200 0.032 0.000 1.019 364 S HN 0.683 nan 8.310 nan 0.000 0.480 365 L N 4.062 125.012 121.223 -0.456 0.000 2.280 365 L HA 0.512 4.852 4.340 0.000 0.000 0.287 365 L C -0.931 175.663 176.870 -0.460 0.000 1.023 365 L CA -0.508 53.868 54.840 -0.774 0.000 0.819 365 L CB 0.648 41.704 42.059 -1.672 0.000 1.212 365 L HN 0.726 nan 8.230 nan 0.000 0.420 366 H N 5.004 123.835 119.070 -0.399 0.000 2.481 366 H HA 0.569 5.125 4.556 0.000 0.000 0.333 366 H C -1.087 174.069 175.328 -0.286 0.000 1.066 366 H CA -0.429 55.443 56.048 -0.295 0.000 1.209 366 H CB 1.150 30.801 29.762 -0.185 0.000 1.445 366 H HN 0.492 nan 8.280 nan 0.000 0.488 367 I N 5.760 125.880 120.570 -0.750 0.000 2.362 367 I HA 0.271 4.441 4.170 0.000 0.000 0.289 367 I C -0.432 175.264 176.117 -0.701 0.000 0.994 367 I CA -0.925 60.019 61.300 -0.595 0.000 1.158 367 I CB 1.466 39.204 38.000 -0.437 0.000 1.315 367 I HN 0.525 nan 8.210 nan 0.000 0.451 368 K N 4.418 124.535 120.400 -0.472 0.000 2.110 368 K HA 0.436 4.756 4.320 0.000 0.000 0.263 368 K C -0.856 175.633 176.600 -0.186 0.000 0.975 368 K CA -0.635 55.474 56.287 -0.296 0.000 0.895 368 K CB 1.171 33.593 32.500 -0.130 0.000 1.060 368 K HN 0.487 nan 8.250 nan 0.000 0.448 369 D N 0.637 120.952 120.400 -0.142 0.000 2.956 369 D HA -0.127 4.513 4.640 0.000 0.000 0.240 369 D C -0.588 175.646 176.300 -0.109 0.000 1.141 369 D CA 0.463 54.408 54.000 -0.093 0.000 0.820 369 D CB -1.131 39.635 40.800 -0.057 0.000 0.988 369 D HN 0.357 nan 8.370 nan 0.000 0.417 370 V N 1.303 121.131 119.914 -0.144 0.000 2.572 370 V HA 0.017 4.137 4.120 0.000 0.000 0.291 370 V C 1.195 177.243 176.094 -0.077 0.000 1.039 370 V CA 0.308 62.524 62.300 -0.139 0.000 1.055 370 V CB 0.954 32.661 31.823 -0.192 0.000 0.969 370 V HN 0.109 nan 8.190 nan 0.000 0.482 371 K N 4.438 124.804 120.400 -0.057 0.000 2.098 371 K HA 0.495 4.815 4.320 0.000 0.000 0.258 371 K C 0.821 177.413 176.600 -0.015 0.000 0.973 371 K CA -0.805 55.466 56.287 -0.027 0.000 0.898 371 K CB 1.483 33.971 32.500 -0.021 0.000 1.057 371 K HN 0.364 nan 8.250 nan 0.000 0.447 372 L N 0.971 122.193 121.223 -0.001 0.000 2.129 372 L HA -0.251 4.089 4.340 0.000 0.000 0.212 372 L C 2.247 179.124 176.870 0.013 0.000 1.087 372 L CA 1.630 56.475 54.840 0.008 0.000 0.757 372 L CB -0.544 41.522 42.059 0.012 0.000 0.896 372 L HN 0.795 nan 8.230 nan 0.000 0.434 373 S N -2.050 113.655 115.700 0.008 0.000 2.522 373 S HA -0.108 4.362 4.470 0.000 0.000 0.227 373 S C 1.346 175.961 174.600 0.025 0.000 0.986 373 S CA 0.541 58.748 58.200 0.012 0.000 0.929 373 S CB -0.262 62.939 63.200 0.003 0.000 0.769 373 S HN 0.347 nan 8.310 nan 0.000 0.529 374 D N 2.198 122.617 120.400 0.031 0.000 2.350 374 D HA 0.093 4.733 4.640 0.000 0.000 0.216 374 D C 0.577 176.968 176.300 0.151 0.000 0.968 374 D CA 0.390 54.437 54.000 0.079 0.000 0.894 374 D CB -0.237 40.576 40.800 0.021 0.000 0.909 374 D HN 0.371 nan 8.370 nan 0.000 0.520 375 S N -0.556 115.201 115.700 0.095 0.000 2.589 375 S HA 0.474 4.944 4.470 0.000 0.000 0.265 375 S C 0.879 175.551 174.600 0.121 0.000 1.342 375 S CA 0.308 58.578 58.200 0.118 0.000 1.005 375 S CB 1.221 64.464 63.200 0.072 0.000 0.909 375 S HN 0.482 nan 8.310 nan 0.000 0.555 376 G N 0.766 109.658 108.800 0.153 0.000 2.422 376 G HA2 -0.054 3.907 3.960 0.000 0.000 0.607 376 G HA3 -0.054 3.907 3.960 0.000 0.000 0.607 376 G C -0.809 174.158 174.900 0.111 0.000 1.270 376 G CA -0.798 44.367 45.100 0.107 0.000 0.992 376 G HN 0.780 nan 8.290 nan 0.000 0.499 377 R N -0.339 120.156 120.500 -0.007 0.000 2.340 377 R HA 0.614 4.955 4.340 0.000 0.000 0.300 377 R C -1.047 175.068 176.300 -0.308 0.000 1.069 377 R CA -0.447 55.547 56.100 -0.177 0.000 0.984 377 R CB 0.292 30.506 30.300 -0.142 0.000 1.003 377 R HN 0.516 nan 8.270 nan 0.000 0.459 378 Y N 2.378 122.577 120.300 -0.168 0.000 2.350 378 Y HA 0.263 4.813 4.550 0.001 0.000 0.338 378 Y C -0.477 175.421 175.900 -0.004 0.000 0.961 378 Y CA -0.989 57.105 58.100 -0.010 0.000 1.100 378 Y CB 2.004 40.492 38.460 0.046 0.000 1.179 378 Y HN 0.573 nan 8.280 nan 0.000 0.454 379 D N 1.785 122.278 120.400 0.155 0.000 2.177 379 D HA 0.252 4.892 4.640 0.000 0.000 0.247 379 D C -0.841 175.462 176.300 0.006 0.000 1.063 379 D CA -0.315 53.706 54.000 0.035 0.000 0.867 379 D CB 1.717 42.507 40.800 -0.017 0.000 1.168 379 D HN 0.511 nan 8.370 nan 0.000 0.445 380 c N 2.240 120.693 118.600 -0.245 0.000 2.355 380 c HA 0.492 5.062 4.570 0.000 0.000 0.332 380 c C -0.542 173.320 174.090 -0.381 0.000 1.255 380 c CA -0.396 55.580 56.329 -0.589 0.000 1.792 380 c CB -0.352 41.679 42.510 -0.799 0.000 2.300 380 c HN 0.528 nan 8.230 nan 0.000 0.515 381 E N 4.035 124.027 120.200 -0.346 0.000 2.220 381 E HA 0.548 4.898 4.350 0.000 0.000 0.256 381 E C -0.728 175.750 176.600 -0.203 0.000 0.881 381 E CA -0.230 56.036 56.400 -0.222 0.000 0.766 381 E CB 1.676 31.294 29.700 -0.137 0.000 1.187 381 E HN 0.831 nan 8.360 nan 0.000 0.419 382 A N 2.686 125.407 122.820 -0.164 0.000 2.260 382 A HA 0.748 5.068 4.320 0.000 0.000 0.308 382 A C -0.430 177.123 177.584 -0.052 0.000 1.254 382 A CA -0.363 51.610 52.037 -0.107 0.000 0.874 382 A CB 0.770 19.721 19.000 -0.081 0.000 1.153 382 A HN 0.617 nan 8.150 nan 0.000 0.527 383 A N 2.209 124.998 122.820 -0.051 0.000 2.414 383 A HA 0.890 5.210 4.320 0.000 0.000 0.306 383 A C -0.045 177.516 177.584 -0.039 0.000 1.054 383 A CA 0.123 52.139 52.037 -0.036 0.000 0.724 383 A CB 1.393 20.369 19.000 -0.039 0.000 1.267 383 A HN 2.107 nan 8.150 nan 0.000 0.418 384 S N 0.702 116.379 115.700 -0.038 0.000 2.720 384 S HA 0.523 4.994 4.470 0.000 0.000 0.287 384 S C 0.824 175.386 174.600 -0.063 0.000 1.168 384 S CA -0.196 57.971 58.200 -0.055 0.000 0.832 384 S CB 1.098 64.261 63.200 -0.062 0.000 1.166 384 S HN 1.079 nan 8.310 nan 0.000 0.493 385 R N 0.274 120.721 120.500 -0.088 0.000 2.159 385 R HA 0.037 4.377 4.340 0.000 0.000 0.237 385 R C 1.703 177.951 176.300 -0.086 0.000 1.131 385 R CA 1.709 57.755 56.100 -0.090 0.000 0.982 385 R CB -1.048 29.182 30.300 -0.116 0.000 0.868 385 R HN 0.669 nan 8.270 nan 0.000 0.453 386 I N 0.514 121.024 120.570 -0.100 0.000 2.179 386 I HA -0.054 4.117 4.170 0.000 0.000 0.242 386 I C 1.437 177.536 176.117 -0.030 0.000 1.088 386 I CA 1.528 62.787 61.300 -0.068 0.000 1.357 386 I CB -0.374 37.593 38.000 -0.055 0.000 1.051 386 I HN 0.552 nan 8.210 nan 0.000 0.409 387 G N -0.991 107.795 108.800 -0.023 0.000 2.360 387 G HA2 0.467 4.427 3.960 0.000 0.000 0.276 387 G HA3 0.467 4.427 3.960 0.000 0.000 0.276 387 G C -1.220 173.682 174.900 0.003 0.000 1.256 387 G CA -0.064 45.032 45.100 -0.006 0.000 0.890 387 G HN 0.377 nan 8.290 nan 0.000 0.486 388 G N -1.462 107.352 108.800 0.024 0.000 2.690 388 G HA2 0.687 4.647 3.960 0.000 0.000 0.291 388 G HA3 0.687 4.647 3.960 0.000 0.000 0.291 388 G C -1.891 173.077 174.900 0.114 0.000 1.403 388 G CA -0.280 44.844 45.100 0.040 0.000 0.864 388 G HN 0.947 nan 8.290 nan 0.000 0.480 389 H N -0.060 118.990 119.070 -0.034 0.000 2.865 389 H HA 0.471 5.028 4.556 0.000 0.000 0.362 389 H C -1.294 173.992 175.328 -0.069 0.000 1.114 389 H CA -0.474 55.554 56.048 -0.034 0.000 1.208 389 H CB 2.138 31.883 29.762 -0.028 0.000 1.727 389 H HN 0.422 nan 8.280 nan 0.000 0.534 390 Q N 3.714 123.310 119.800 -0.340 0.000 2.353 390 Q HA 0.419 4.759 4.340 0.000 0.000 0.268 390 Q C -0.969 174.753 176.000 -0.464 0.000 1.045 390 Q CA -1.135 54.461 55.803 -0.346 0.000 0.811 390 Q CB 2.874 31.519 28.738 -0.155 0.000 1.305 390 Q HN 0.427 nan 8.270 nan 0.000 0.447 391 K N 1.088 121.257 120.400 -0.386 0.000 2.477 391 K HA 0.618 4.938 4.320 0.000 0.000 0.255 391 K C -1.068 175.429 176.600 -0.172 0.000 0.952 391 K CA -0.677 55.444 56.287 -0.277 0.000 0.826 391 K CB 2.456 34.774 32.500 -0.303 0.000 1.331 391 K HN 0.521 nan 8.250 nan 0.000 0.437 392 S N 1.428 117.060 115.700 -0.113 0.000 2.568 392 S HA 0.702 5.172 4.470 0.000 0.000 0.302 392 S C -0.359 174.125 174.600 -0.192 0.000 1.082 392 S CA -0.836 57.266 58.200 -0.163 0.000 1.009 392 S CB 1.172 64.263 63.200 -0.182 0.000 1.069 392 S HN 0.589 nan 8.310 nan 0.000 0.500 393 M N 0.288 119.689 119.600 -0.332 0.000 2.704 393 M HA 0.713 5.193 4.480 0.000 0.000 0.284 393 M C -2.091 173.840 176.300 -0.615 0.000 1.275 393 M CA -0.911 54.234 55.300 -0.259 0.000 0.811 393 M CB 0.538 33.146 32.600 0.012 0.000 1.741 393 M HN 0.471 nan 8.290 nan 0.000 0.458 394 Y N 0.525 120.896 120.300 0.119 0.000 2.346 394 Y HA 0.702 5.252 4.550 0.000 0.000 0.332 394 Y C -1.258 174.703 175.900 0.102 0.000 0.985 394 Y CA -0.986 57.188 58.100 0.123 0.000 1.112 394 Y CB 1.819 40.325 38.460 0.077 0.000 1.170 394 Y HN 0.786 nan 8.280 nan 0.000 0.447 395 L N 4.138 125.501 121.223 0.233 0.000 2.257 395 L HA 0.483 4.823 4.340 0.000 0.000 0.290 395 L C -0.870 176.074 176.870 0.123 0.000 1.044 395 L CA -0.240 54.669 54.840 0.116 0.000 0.810 395 L CB 0.762 42.844 42.059 0.038 0.000 1.193 395 L HN 0.610 nan 8.230 nan 0.000 0.425 396 D N 4.971 125.415 120.400 0.074 0.000 2.392 396 D HA 0.330 4.971 4.640 0.000 0.000 0.228 396 D C -0.654 175.662 176.300 0.027 0.000 1.074 396 D CA -0.061 53.975 54.000 0.060 0.000 0.838 396 D CB 0.659 41.494 40.800 0.058 0.000 1.067 396 D HN 0.501 nan 8.370 nan 0.000 0.511 397 I N 4.196 124.780 120.570 0.024 0.000 2.276 397 I HA 0.250 4.420 4.170 0.000 0.000 0.290 397 I C 0.653 176.786 176.117 0.028 0.000 1.109 397 I CA -0.138 61.164 61.300 0.005 0.000 1.229 397 I CB 0.277 38.272 38.000 -0.009 0.000 1.452 397 I HN 0.228 nan 8.210 nan 0.000 0.497 398 E N 0.000 120.225 120.200 0.042 0.000 2.725 398 E HA 0.000 4.350 4.350 0.000 0.000 0.291 398 E CA 0.000 56.431 56.400 0.051 0.000 0.976 398 E CB 0.000 29.725 29.700 0.041 0.000 0.812 398 E HN 0.000 nan 8.360 nan 0.000 0.440