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 1wmu_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWTSEEKQY ITSLWAKVNV GEVGGEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE ANAILHNAKV LAHGQKVLTS FGEAVKNLDN IKKTFAQLSE LHCEKLHVDP DATA SEQUENCE ENFKLLGNIL IIVLATHFPK EFTPASQAAW TKLVNAVAHA LALGYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.473 176.094 -1.035 0.000 1.182 1 V CA 0.000 61.783 62.300 -0.862 0.000 1.235 1 V CB 0.000 31.272 31.823 -0.919 0.000 1.184 2 H N -0.902 117.829 119.070 -0.566 0.000 3.021 2 H HA 0.325 4.881 4.556 -0.000 0.000 0.293 2 H C -1.937 173.170 175.328 -0.368 0.000 1.244 2 H CA -0.617 55.227 56.048 -0.340 0.000 1.596 2 H CB 0.558 30.193 29.762 -0.212 0.000 1.720 2 H HN 0.699 nan 8.280 nan 0.000 0.537 3 W N 2.909 124.234 121.300 0.042 0.000 2.322 3 W HA 0.317 4.977 4.660 0.000 0.000 0.307 3 W C 0.949 177.474 176.519 0.010 0.000 1.220 3 W CA -0.543 56.803 57.345 0.003 0.000 1.210 3 W CB 0.985 30.426 29.460 -0.031 0.000 1.223 3 W HN 0.379 nan 8.180 nan 0.000 0.511 4 T N -0.995 113.717 114.554 0.263 0.000 2.899 4 T HA 0.201 4.551 4.350 0.000 0.000 0.284 4 T C 1.111 175.889 174.700 0.130 0.000 1.004 4 T CA -0.674 61.517 62.100 0.151 0.000 1.043 4 T CB 1.534 70.468 68.868 0.110 0.000 1.013 4 T HN 0.359 nan 8.240 nan 0.000 0.518 5 S N 0.311 116.051 115.700 0.067 0.000 2.370 5 S HA -0.139 4.331 4.470 0.000 0.000 0.226 5 S C 1.845 176.440 174.600 -0.009 0.000 1.033 5 S CA 1.451 59.663 58.200 0.021 0.000 1.011 5 S CB -0.507 62.694 63.200 0.001 0.000 0.852 5 S HN 0.886 nan 8.310 nan 0.000 0.457 6 E N 0.842 121.043 120.200 0.002 0.000 2.077 6 E HA -0.180 4.170 4.350 0.000 0.000 0.193 6 E C 2.019 178.629 176.600 0.016 0.000 0.989 6 E CA 1.057 57.423 56.400 -0.056 0.000 0.800 6 E CB -0.001 29.708 29.700 0.015 0.000 0.746 6 E HN 0.594 nan 8.360 nan 0.000 0.452 7 E N 0.374 120.674 120.200 0.167 0.000 2.047 7 E HA -0.174 4.176 4.350 0.000 0.000 0.191 7 E C 2.112 178.752 176.600 0.067 0.000 0.987 7 E CA 0.934 57.489 56.400 0.259 0.000 0.799 7 E CB 0.003 29.934 29.700 0.385 0.000 0.752 7 E HN 0.145 nan 8.360 nan 0.000 0.449 8 K N 0.627 121.015 120.400 -0.021 0.000 2.103 8 K HA -0.232 4.088 4.320 0.000 0.000 0.207 8 K C 2.287 178.799 176.600 -0.147 0.000 1.048 8 K CA 1.330 57.503 56.287 -0.191 0.000 0.930 8 K CB -0.101 32.309 32.500 -0.151 0.000 0.716 8 K HN -0.033 nan 8.250 nan 0.000 0.444 9 Q N 0.221 119.957 119.800 -0.106 0.000 2.079 9 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 9 Q C 1.629 177.591 176.000 -0.063 0.000 0.974 9 Q CA 1.567 57.299 55.803 -0.118 0.000 0.840 9 Q CB -0.251 28.373 28.738 -0.191 0.000 0.898 9 Q HN 0.309 nan 8.270 nan 0.000 0.430 10 Y N -0.152 120.144 120.300 -0.007 0.000 2.224 10 Y HA -0.139 4.411 4.550 0.000 0.000 0.289 10 Y C 1.957 177.926 175.900 0.114 0.000 1.146 10 Y CA 1.178 59.317 58.100 0.066 0.000 1.182 10 Y CB -0.175 38.321 38.460 0.060 0.000 0.983 10 Y HN 0.144 nan 8.280 nan 0.000 0.524 11 I N -0.979 119.586 120.570 -0.008 0.000 2.162 11 I HA -0.265 3.905 4.170 0.000 0.000 0.238 11 I C 2.522 178.690 176.117 0.084 0.000 1.076 11 I CA 1.805 62.919 61.300 -0.310 0.000 1.353 11 I CB -0.838 36.684 38.000 -0.797 0.000 1.063 11 I HN 0.228 nan 8.210 nan 0.000 0.408 12 T N -1.206 113.343 114.554 -0.008 0.000 2.746 12 T HA -0.177 4.173 4.350 0.000 0.000 0.267 12 T C 2.035 176.835 174.700 0.167 0.000 1.039 12 T CA 1.551 63.703 62.100 0.087 0.000 1.142 12 T CB -0.791 68.075 68.868 -0.003 0.000 0.866 12 T HN 0.448 nan 8.240 nan 0.000 0.444 13 S N 1.595 117.369 115.700 0.123 0.000 2.383 13 S HA -0.003 4.467 4.470 0.000 0.000 0.227 13 S C 2.017 176.677 174.600 0.099 0.000 1.026 13 S CA 0.952 59.210 58.200 0.097 0.000 0.981 13 S CB -0.792 62.444 63.200 0.060 0.000 0.818 13 S HN 0.360 nan 8.310 nan 0.000 0.472 14 L N 0.875 122.208 121.223 0.184 0.000 2.095 14 L HA 0.220 4.560 4.340 0.000 0.000 0.204 14 L C 2.309 179.175 176.870 -0.006 0.000 1.080 14 L CA 1.416 56.245 54.840 -0.018 0.000 0.759 14 L CB -0.875 41.241 42.059 0.095 0.000 0.914 14 L HN 0.575 nan 8.230 nan 0.000 0.439 15 W N 0.351 121.738 121.300 0.146 0.000 2.350 15 W HA -0.236 4.424 4.660 0.000 0.000 0.289 15 W C 2.047 178.600 176.519 0.056 0.000 1.215 15 W CA 1.491 58.922 57.345 0.142 0.000 1.236 15 W CB -0.045 29.578 29.460 0.273 0.000 1.130 15 W HN 0.358 nan 8.180 nan 0.000 0.541 16 A N 0.595 123.475 122.820 0.100 0.000 2.125 16 A HA -0.196 4.124 4.320 0.000 0.000 0.219 16 A C 1.833 179.372 177.584 -0.074 0.000 1.156 16 A CA 1.628 53.666 52.037 0.003 0.000 0.671 16 A CB -0.476 18.558 19.000 0.057 0.000 0.794 16 A HN 0.384 nan 8.150 nan 0.000 0.459 17 K N -0.763 119.584 120.400 -0.089 0.000 2.353 17 K HA 0.236 4.556 4.320 0.000 0.000 0.195 17 K C -0.308 176.327 176.600 0.057 0.000 1.031 17 K CA -0.179 56.108 56.287 -0.000 0.000 1.079 17 K CB 0.685 33.226 32.500 0.069 0.000 0.857 17 K HN 0.219 nan 8.250 nan 0.000 0.535 18 V N 3.197 123.016 119.914 -0.159 0.000 2.572 18 V HA -0.035 4.085 4.120 0.000 0.000 0.291 18 V C 0.333 176.240 176.094 -0.311 0.000 1.039 18 V CA -0.442 61.719 62.300 -0.233 0.000 1.055 18 V CB 0.618 32.038 31.823 -0.671 0.000 0.969 18 V HN 0.273 nan 8.190 nan 0.000 0.482 19 N N 4.924 123.495 118.700 -0.215 0.000 2.482 19 N HA 0.093 4.833 4.740 0.000 0.000 0.242 19 N C 0.827 176.192 175.510 -0.241 0.000 1.100 19 N CA -0.008 52.929 53.050 -0.188 0.000 0.946 19 N CB 1.496 39.911 38.487 -0.120 0.000 1.227 19 N HN 0.418 nan 8.380 nan 0.000 0.508 20 V N 3.548 123.306 119.914 -0.260 0.000 2.332 20 V HA -0.187 3.933 4.120 0.000 0.000 0.248 20 V C 2.363 178.400 176.094 -0.094 0.000 1.055 20 V CA 2.296 64.477 62.300 -0.198 0.000 1.038 20 V CB -0.901 30.851 31.823 -0.118 0.000 0.651 20 V HN 0.719 nan 8.190 nan 0.000 0.450 21 G N -0.645 108.110 108.800 -0.075 0.000 2.421 21 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 21 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 21 G C 1.546 176.414 174.900 -0.054 0.000 1.171 21 G CA 0.960 46.035 45.100 -0.042 0.000 0.775 21 G HN 0.590 nan 8.290 nan 0.000 0.543 22 E N -0.099 120.055 120.200 -0.078 0.000 2.028 22 E HA -0.089 4.261 4.350 0.000 0.000 0.191 22 E C 2.615 179.145 176.600 -0.117 0.000 0.988 22 E CA 1.102 57.461 56.400 -0.069 0.000 0.799 22 E CB -0.126 29.552 29.700 -0.038 0.000 0.755 22 E HN 0.205 nan 8.360 nan 0.000 0.447 23 V N 0.776 120.553 119.914 -0.229 0.000 2.407 23 V HA -0.174 3.946 4.120 0.000 0.000 0.248 23 V C 2.361 178.367 176.094 -0.148 0.000 1.055 23 V CA 1.871 63.992 62.300 -0.300 0.000 1.049 23 V CB -0.762 30.822 31.823 -0.398 0.000 0.662 23 V HN 0.526 nan 8.190 nan 0.000 0.455 24 G N -0.038 108.712 108.800 -0.082 0.000 2.402 24 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 24 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 24 G C 1.634 176.527 174.900 -0.012 0.000 1.162 24 G CA 0.841 45.932 45.100 -0.015 0.000 0.777 24 G HN 0.568 nan 8.290 nan 0.000 0.539 25 G N 0.413 109.201 108.800 -0.021 0.000 2.422 25 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 25 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 25 G C 1.646 176.528 174.900 -0.029 0.000 1.146 25 G CA 0.995 46.087 45.100 -0.013 0.000 0.769 25 G HN 0.366 nan 8.290 nan 0.000 0.547 26 E N 0.783 120.957 120.200 -0.044 0.000 2.077 26 E HA -0.082 4.268 4.350 0.000 0.000 0.193 26 E C 2.981 179.553 176.600 -0.047 0.000 0.989 26 E CA 1.031 57.404 56.400 -0.046 0.000 0.800 26 E CB -0.398 29.282 29.700 -0.034 0.000 0.746 26 E HN 0.354 nan 8.360 nan 0.000 0.452 27 A N 1.703 124.494 122.820 -0.047 0.000 1.877 27 A HA -0.144 4.176 4.320 0.000 0.000 0.216 27 A C 2.196 179.780 177.584 -0.000 0.000 1.186 27 A CA 0.994 53.013 52.037 -0.030 0.000 0.620 27 A CB -0.552 18.425 19.000 -0.038 0.000 0.822 27 A HN 0.218 nan 8.150 nan 0.000 0.443 28 L N -0.505 120.722 121.223 0.006 0.000 2.109 28 L HA -0.066 4.274 4.340 0.000 0.000 0.207 28 L C 2.726 179.564 176.870 -0.054 0.000 1.086 28 L CA 2.181 57.021 54.840 -0.001 0.000 0.760 28 L CB -1.323 40.752 42.059 0.026 0.000 0.910 28 L HN 0.415 nan 8.230 nan 0.000 0.437 29 A N 0.110 122.900 122.820 -0.051 0.000 1.877 29 A HA -0.235 4.085 4.320 0.000 0.000 0.216 29 A C 2.314 179.850 177.584 -0.080 0.000 1.186 29 A CA 1.596 53.591 52.037 -0.070 0.000 0.620 29 A CB -0.489 18.469 19.000 -0.069 0.000 0.822 29 A HN 0.439 nan 8.150 nan 0.000 0.443 30 R N -1.163 119.295 120.500 -0.071 0.000 2.120 30 R HA -0.071 4.269 4.340 0.000 0.000 0.234 30 R C 2.088 178.328 176.300 -0.100 0.000 1.123 30 R CA 1.259 57.305 56.100 -0.090 0.000 0.975 30 R CB -0.490 29.766 30.300 -0.073 0.000 0.866 30 R HN 0.515 nan 8.270 nan 0.000 0.446 31 L N 0.949 122.152 121.223 -0.035 0.000 1.994 31 L HA -0.145 4.195 4.340 0.000 0.000 0.208 31 L C 1.875 178.711 176.870 -0.058 0.000 1.071 31 L CA 1.713 56.571 54.840 0.029 0.000 0.745 31 L CB -0.288 41.821 42.059 0.084 0.000 0.892 31 L HN 0.125 nan 8.230 nan 0.000 0.431 32 L N -1.058 120.112 121.223 -0.088 0.000 2.131 32 L HA -0.206 4.134 4.340 0.000 0.000 0.210 32 L C 2.446 179.244 176.870 -0.119 0.000 1.092 32 L CA 1.320 56.099 54.840 -0.102 0.000 0.759 32 L CB -0.457 41.532 42.059 -0.117 0.000 0.903 32 L HN 0.319 nan 8.230 nan 0.000 0.435 33 I N -1.252 119.239 120.570 -0.131 0.000 2.339 33 I HA -0.166 4.004 4.170 0.000 0.000 0.245 33 I C 2.308 178.303 176.117 -0.204 0.000 1.096 33 I CA 0.637 61.856 61.300 -0.135 0.000 1.408 33 I CB -0.052 37.879 38.000 -0.115 0.000 1.092 33 I HN -0.045 nan 8.210 nan 0.000 0.423 34 V N -0.378 119.342 119.914 -0.324 0.000 2.548 34 V HA -0.179 3.941 4.120 0.000 0.000 0.249 34 V C 0.203 175.851 176.094 -0.743 0.000 1.055 34 V CA 1.297 63.263 62.300 -0.558 0.000 1.065 34 V CB -0.558 30.796 31.823 -0.781 0.000 0.681 34 V HN 0.318 nan 8.190 nan 0.000 0.462 35 Y N 0.414 120.496 120.300 -0.364 0.000 2.658 35 Y HA 0.377 4.928 4.550 0.000 0.000 0.362 35 Y C -1.508 173.868 175.900 -0.873 0.000 1.017 35 Y CA -3.300 54.263 58.100 -0.894 0.000 1.134 35 Y CB 0.263 38.067 38.460 -1.093 0.000 1.144 35 Y HN 0.128 nan 8.280 nan 0.000 0.655 36 P HA -0.232 nan 4.420 nan 0.000 0.218 36 P C 1.193 178.496 177.300 0.004 0.000 1.146 36 P CA 1.874 64.916 63.100 -0.096 0.000 0.820 36 P CB -0.026 31.690 31.700 0.027 0.000 0.778 37 W N 1.263 122.643 121.300 0.134 0.000 2.421 37 W HA -0.087 4.573 4.660 0.000 0.000 0.270 37 W C 1.709 178.315 176.519 0.145 0.000 1.233 37 W CA 1.608 59.013 57.345 0.100 0.000 1.226 37 W CB -2.473 27.039 29.460 0.088 0.000 1.121 37 W HN -0.035 nan 8.180 nan 0.000 0.579 38 T N -1.566 112.906 114.554 -0.136 0.000 3.007 38 T HA -0.185 4.165 4.350 0.000 0.000 0.270 38 T C 1.524 176.441 174.700 0.362 0.000 1.107 38 T CA 1.513 63.740 62.100 0.211 0.000 1.118 38 T CB -0.576 68.350 68.868 0.096 0.000 0.889 38 T HN 0.476 nan 8.240 nan 0.000 0.506 39 Q N 0.439 120.355 119.800 0.192 0.000 2.364 39 Q HA -0.010 4.330 4.340 0.000 0.000 0.209 39 Q C 2.441 178.514 176.000 0.123 0.000 0.977 39 Q CA 0.736 56.661 55.803 0.205 0.000 0.885 39 Q CB -0.263 28.532 28.738 0.095 0.000 0.941 39 Q HN 0.582 nan 8.270 nan 0.000 0.464 40 R N 0.280 120.774 120.500 -0.009 0.000 2.127 40 R HA -0.158 4.182 4.340 0.000 0.000 0.238 40 R C 1.004 177.062 176.300 -0.402 0.000 1.134 40 R CA 1.270 57.221 56.100 -0.248 0.000 0.975 40 R CB -0.040 29.994 30.300 -0.443 0.000 0.865 40 R HN 0.212 nan 8.270 nan 0.000 0.447 41 F N -0.977 118.865 119.950 -0.179 0.000 2.811 41 F HA 0.109 4.636 4.527 -0.000 0.000 0.301 41 F C 0.329 175.544 175.800 -0.975 0.000 1.151 41 F CA 0.318 57.995 58.000 -0.539 0.000 1.412 41 F CB 0.371 38.965 39.000 -0.677 0.000 1.113 41 F HN -0.077 nan 8.300 nan 0.000 0.579 42 F N -1.149 118.704 119.950 -0.161 0.000 2.881 42 F HA 0.454 4.981 4.527 0.000 0.000 0.343 42 F C 1.487 177.182 175.800 -0.176 0.000 1.233 42 F CA -0.588 57.131 58.000 -0.468 0.000 1.262 42 F CB -0.541 37.972 39.000 -0.812 0.000 0.980 42 F HN -0.068 nan 8.300 nan 0.000 0.506 43 A N 0.111 122.945 122.820 0.023 0.000 1.978 43 A HA -0.205 4.115 4.320 0.000 0.000 0.220 43 A C 2.324 180.007 177.584 0.165 0.000 1.170 43 A CA 2.193 54.278 52.037 0.079 0.000 0.636 43 A CB -0.701 18.314 19.000 0.025 0.000 0.810 43 A HN 0.414 nan 8.150 nan 0.000 0.448 44 S N -1.757 114.091 115.700 0.246 0.000 2.603 44 S HA 0.091 4.562 4.470 0.000 0.000 0.220 44 S C 0.975 175.814 174.600 0.398 0.000 0.967 44 S CA 0.201 58.571 58.200 0.284 0.000 0.920 44 S CB -0.574 62.779 63.200 0.255 0.000 0.773 44 S HN 0.289 nan 8.310 nan 0.000 0.529 45 F N 2.871 122.886 119.950 0.107 0.000 2.811 45 F HA 0.406 4.933 4.527 0.000 0.000 0.301 45 F C 1.879 177.720 175.800 0.069 0.000 1.151 45 F CA -0.399 57.660 58.000 0.098 0.000 1.412 45 F CB -0.791 38.287 39.000 0.130 0.000 1.113 45 F HN 0.487 nan 8.300 nan 0.000 0.579 46 G N 0.321 109.254 108.800 0.222 0.000 2.584 46 G HA2 -0.291 3.669 3.960 0.000 0.000 0.229 46 G HA3 -0.291 3.669 3.960 0.000 0.000 0.229 46 G C -0.094 174.881 174.900 0.126 0.000 1.320 46 G CA -0.534 44.646 45.100 0.134 0.000 0.891 46 G HN 0.231 nan 8.290 nan 0.000 0.573 47 N N 0.893 119.648 118.700 0.092 0.000 2.414 47 N HA 0.223 4.963 4.740 0.000 0.000 0.268 47 N C 0.844 176.404 175.510 0.083 0.000 1.286 47 N CA 0.510 53.607 53.050 0.077 0.000 0.896 47 N CB -0.026 38.497 38.487 0.060 0.000 1.093 47 N HN 0.541 nan 8.380 nan 0.000 0.480 48 L N 2.353 123.620 121.223 0.074 0.000 3.358 48 L HA 0.085 4.425 4.340 0.000 0.000 0.301 48 L C 1.578 178.474 176.870 0.043 0.000 1.276 48 L CA -0.117 54.759 54.840 0.060 0.000 1.028 48 L CB 0.198 42.297 42.059 0.067 0.000 1.421 48 L HN 0.461 nan 8.230 nan 0.000 0.604 49 S N -1.048 114.678 115.700 0.042 0.000 2.603 49 S HA 0.031 4.501 4.470 0.000 0.000 0.229 49 S C 0.747 175.363 174.600 0.026 0.000 0.972 49 S CA 0.394 58.614 58.200 0.034 0.000 0.935 49 S CB -0.186 63.034 63.200 0.033 0.000 0.769 49 S HN 0.489 nan 8.310 nan 0.000 0.536 50 S N -1.662 114.053 115.700 0.025 0.000 2.587 50 S HA 0.769 5.239 4.470 0.000 0.000 0.269 50 S C 0.640 175.245 174.600 0.009 0.000 1.154 50 S CA -0.461 57.749 58.200 0.017 0.000 0.824 50 S CB 0.838 64.052 63.200 0.024 0.000 1.118 50 S HN 0.434 nan 8.310 nan 0.000 0.462 51 A N 1.688 124.505 122.820 -0.004 0.000 1.902 51 A HA -0.072 4.248 4.320 0.000 0.000 0.217 51 A C 1.885 179.457 177.584 -0.019 0.000 1.181 51 A CA 1.775 53.798 52.037 -0.024 0.000 0.623 51 A CB -1.205 17.775 19.000 -0.034 0.000 0.818 51 A HN 0.800 nan 8.150 nan 0.000 0.443 52 N N 0.457 119.167 118.700 0.015 0.000 2.142 52 N HA -0.103 4.638 4.740 0.000 0.000 0.186 52 N C 1.928 177.513 175.510 0.125 0.000 1.023 52 N CA 1.512 54.602 53.050 0.067 0.000 0.852 52 N CB -0.566 37.991 38.487 0.116 0.000 0.998 52 N HN 0.473 nan 8.380 nan 0.000 0.424 53 A N 1.435 124.311 122.820 0.093 0.000 1.902 53 A HA -0.061 4.259 4.320 0.000 0.000 0.217 53 A C 2.330 179.957 177.584 0.073 0.000 1.181 53 A CA 0.890 52.987 52.037 0.100 0.000 0.623 53 A CB -0.628 18.411 19.000 0.066 0.000 0.818 53 A HN 0.198 nan 8.150 nan 0.000 0.443 54 I N -0.461 120.124 120.570 0.026 0.000 2.252 54 I HA -0.230 3.940 4.170 0.000 0.000 0.245 54 I C 2.165 178.261 176.117 -0.035 0.000 1.102 54 I CA 1.039 62.340 61.300 0.002 0.000 1.385 54 I CB -0.287 37.698 38.000 -0.025 0.000 1.064 54 I HN 0.263 nan 8.210 nan 0.000 0.414 55 L N -0.182 120.978 121.223 -0.104 0.000 2.362 55 L HA -0.168 4.172 4.340 0.000 0.000 0.219 55 L C 1.810 178.492 176.870 -0.312 0.000 1.134 55 L CA 0.847 55.552 54.840 -0.226 0.000 0.807 55 L CB -0.500 41.363 42.059 -0.326 0.000 0.927 55 L HN 0.393 nan 8.230 nan 0.000 0.447 56 H N -1.625 117.446 119.070 0.002 0.000 2.594 56 H HA 0.174 4.730 4.556 0.000 0.000 0.279 56 H C 0.286 175.619 175.328 0.009 0.000 1.042 56 H CA -0.183 55.867 56.048 0.003 0.000 1.177 56 H CB 0.222 29.984 29.762 0.001 0.000 1.524 56 H HN 0.147 nan 8.280 nan 0.000 0.537 57 N N 1.548 120.302 118.700 0.091 0.000 2.402 57 N HA 0.063 4.803 4.740 0.000 0.000 0.252 57 N C 1.143 176.684 175.510 0.052 0.000 1.118 57 N CA 0.194 53.291 53.050 0.077 0.000 0.945 57 N CB 1.145 39.685 38.487 0.089 0.000 1.147 57 N HN 0.166 nan 8.380 nan 0.000 0.495 58 A N 4.629 127.470 122.820 0.035 0.000 1.917 58 A HA -0.210 4.110 4.320 0.000 0.000 0.219 58 A C 2.065 179.638 177.584 -0.018 0.000 1.182 58 A CA 1.574 53.617 52.037 0.010 0.000 0.633 58 A CB -0.265 18.734 19.000 -0.001 0.000 0.819 58 A HN 0.674 nan 8.150 nan 0.000 0.448 59 K N -0.359 119.998 120.400 -0.072 0.000 2.097 59 K HA -0.016 4.304 4.320 0.000 0.000 0.205 59 K C 1.702 178.274 176.600 -0.045 0.000 1.050 59 K CA 1.536 57.689 56.287 -0.223 0.000 0.938 59 K CB -0.591 31.559 32.500 -0.585 0.000 0.718 59 K HN 0.189 nan 8.250 nan 0.000 0.442 60 V N 1.122 121.120 119.914 0.141 0.000 2.295 60 V HA -0.250 3.870 4.120 0.000 0.000 0.246 60 V C 2.242 178.426 176.094 0.151 0.000 1.049 60 V CA 1.828 64.271 62.300 0.238 0.000 1.024 60 V CB -0.417 31.479 31.823 0.122 0.000 0.648 60 V HN 0.281 nan 8.190 nan 0.000 0.447 61 L N -0.028 121.241 121.223 0.076 0.000 2.046 61 L HA -0.144 4.196 4.340 0.000 0.000 0.208 61 L C 2.741 179.646 176.870 0.060 0.000 1.077 61 L CA 1.610 56.478 54.840 0.047 0.000 0.747 61 L CB -0.893 41.178 42.059 0.020 0.000 0.896 61 L HN 0.360 nan 8.230 nan 0.000 0.432 62 A N -0.489 122.367 122.820 0.060 0.000 1.902 62 A HA -0.287 4.033 4.320 0.000 0.000 0.217 62 A C 2.137 179.790 177.584 0.115 0.000 1.181 62 A CA 1.915 53.988 52.037 0.060 0.000 0.623 62 A CB -0.827 18.189 19.000 0.026 0.000 0.818 62 A HN 0.507 nan 8.150 nan 0.000 0.443 63 H N -0.338 118.791 119.070 0.098 0.000 2.389 63 H HA 0.002 4.558 4.556 0.000 0.000 0.299 63 H C 2.118 177.550 175.328 0.173 0.000 1.081 63 H CA 1.719 57.884 56.048 0.194 0.000 1.345 63 H CB -0.513 29.488 29.762 0.399 0.000 1.393 63 H HN 0.337 nan 8.280 nan 0.000 0.520 64 G N 0.052 108.899 108.800 0.077 0.000 2.422 64 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 64 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 64 G C 1.627 176.538 174.900 0.017 0.000 1.146 64 G CA 0.684 45.797 45.100 0.021 0.000 0.769 64 G HN 0.410 nan 8.290 nan 0.000 0.547 65 Q N 0.803 120.619 119.800 0.027 0.000 2.084 65 Q HA -0.072 4.269 4.340 0.000 0.000 0.202 65 Q C 2.383 178.416 176.000 0.055 0.000 0.978 65 Q CA 1.439 57.265 55.803 0.038 0.000 0.844 65 Q CB -0.252 28.505 28.738 0.031 0.000 0.898 65 Q HN 0.475 nan 8.270 nan 0.000 0.426 66 K N -0.458 119.953 120.400 0.019 0.000 2.148 66 K HA -0.053 4.267 4.320 0.000 0.000 0.204 66 K C 2.178 178.798 176.600 0.033 0.000 1.050 66 K CA 1.138 57.440 56.287 0.024 0.000 0.942 66 K CB 0.111 32.621 32.500 0.017 0.000 0.724 66 K HN 0.031 nan 8.250 nan 0.000 0.446 67 V N 1.653 121.555 119.914 -0.021 0.000 2.307 67 V HA -0.206 3.914 4.120 0.000 0.000 0.245 67 V C 2.151 178.434 176.094 0.314 0.000 1.045 67 V CA 1.306 63.663 62.300 0.094 0.000 1.024 67 V CB -0.293 31.575 31.823 0.075 0.000 0.651 67 V HN 0.311 nan 8.190 nan 0.000 0.449 68 L N -0.070 121.338 121.223 0.308 0.000 2.201 68 L HA -0.115 4.225 4.340 0.000 0.000 0.212 68 L C 2.508 179.682 176.870 0.506 0.000 1.105 68 L CA 1.991 57.105 54.840 0.457 0.000 0.775 68 L CB -1.524 40.715 42.059 0.299 0.000 0.913 68 L HN 0.407 nan 8.230 nan 0.000 0.440 69 T N -1.248 113.500 114.554 0.324 0.000 2.867 69 T HA -0.151 4.199 4.350 0.000 0.000 0.268 69 T C 2.156 176.989 174.700 0.222 0.000 1.057 69 T CA 1.574 63.847 62.100 0.289 0.000 1.136 69 T CB 0.056 69.022 68.868 0.163 0.000 0.874 69 T HN 0.265 nan 8.240 nan 0.000 0.466 70 S N 0.229 116.036 115.700 0.178 0.000 2.368 70 S HA -0.049 4.421 4.470 0.000 0.000 0.224 70 S C 1.701 176.385 174.600 0.139 0.000 1.029 70 S CA 0.864 59.111 58.200 0.079 0.000 0.988 70 S CB -0.527 62.714 63.200 0.067 0.000 0.838 70 S HN 0.440 nan 8.310 nan 0.000 0.462 71 F N 1.898 121.939 119.950 0.151 0.000 2.202 71 F HA 0.044 4.571 4.527 0.000 0.000 0.301 71 F C 2.526 178.184 175.800 -0.236 0.000 1.082 71 F CA 1.088 59.115 58.000 0.046 0.000 1.313 71 F CB -0.888 38.126 39.000 0.023 0.000 1.024 71 F HN 0.365 nan 8.300 nan 0.000 0.495 72 G N -0.707 108.047 108.800 -0.076 0.000 2.448 72 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 72 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 72 G C 1.569 176.360 174.900 -0.181 0.000 1.127 72 G CA 0.609 45.512 45.100 -0.328 0.000 0.766 72 G HN 0.205 nan 8.290 nan 0.000 0.552 73 E N 0.639 120.795 120.200 -0.075 0.000 2.347 73 E HA 0.061 4.411 4.350 0.000 0.000 0.196 73 E C 2.679 179.218 176.600 -0.101 0.000 1.008 73 E CA 0.777 57.107 56.400 -0.118 0.000 0.852 73 E CB -0.158 29.409 29.700 -0.222 0.000 0.783 73 E HN 0.417 nan 8.360 nan 0.000 0.505 74 A N 0.629 123.445 122.820 -0.007 0.000 1.878 74 A HA -0.051 4.269 4.320 0.000 0.000 0.213 74 A C 2.525 180.006 177.584 -0.173 0.000 1.192 74 A CA 0.773 52.842 52.037 0.053 0.000 0.619 74 A CB -0.482 18.604 19.000 0.144 0.000 0.837 74 A HN 0.116 nan 8.150 nan 0.000 0.446 75 V N 0.524 120.248 119.914 -0.317 0.000 2.332 75 V HA -0.284 3.836 4.120 0.000 0.000 0.248 75 V C 2.288 178.196 176.094 -0.310 0.000 1.055 75 V CA 2.415 64.447 62.300 -0.448 0.000 1.038 75 V CB -0.697 30.692 31.823 -0.722 0.000 0.651 75 V HN 0.548 nan 8.190 nan 0.000 0.450 76 K N -0.002 120.268 120.400 -0.217 0.000 2.439 76 K HA -0.014 4.306 4.320 0.000 0.000 0.197 76 K C 0.806 177.336 176.600 -0.116 0.000 1.041 76 K CA 0.624 56.835 56.287 -0.125 0.000 0.970 76 K CB 0.028 32.489 32.500 -0.066 0.000 0.773 76 K HN 0.307 nan 8.250 nan 0.000 0.479 77 N N 0.518 119.139 118.700 -0.132 0.000 2.697 77 N HA 0.122 4.862 4.740 0.000 0.000 0.253 77 N C 0.170 175.618 175.510 -0.103 0.000 1.604 77 N CA -0.049 52.942 53.050 -0.097 0.000 0.772 77 N CB 0.218 38.667 38.487 -0.064 0.000 1.267 77 N HN -0.054 nan 8.380 nan 0.000 0.510 78 L N -0.406 120.691 121.223 -0.210 0.000 2.187 78 L HA -0.094 4.246 4.340 0.000 0.000 0.213 78 L C 0.824 177.707 176.870 0.023 0.000 1.100 78 L CA 1.091 55.745 54.840 -0.311 0.000 0.765 78 L CB 0.081 41.622 42.059 -0.863 0.000 0.904 78 L HN 0.226 nan 8.230 nan 0.000 0.437 79 D N -0.639 119.797 120.400 0.060 0.000 2.339 79 D HA 0.007 4.647 4.640 0.000 0.000 0.217 79 D C 0.598 176.964 176.300 0.110 0.000 1.050 79 D CA 0.458 54.556 54.000 0.162 0.000 0.856 79 D CB 0.138 41.012 40.800 0.123 0.000 0.922 79 D HN 0.360 nan 8.370 nan 0.000 0.518 80 N N 0.475 119.221 118.700 0.077 0.000 2.517 80 N HA 0.189 4.929 4.740 0.000 0.000 0.285 80 N C 1.341 176.902 175.510 0.084 0.000 1.528 80 N CA -0.054 53.033 53.050 0.062 0.000 0.892 80 N CB 1.240 39.742 38.487 0.025 0.000 1.356 80 N HN 0.128 nan 8.380 nan 0.000 0.495 81 I N 0.859 121.510 120.570 0.135 0.000 2.179 81 I HA -0.270 3.900 4.170 0.000 0.000 0.242 81 I C 2.546 178.807 176.117 0.239 0.000 1.088 81 I CA 1.273 62.704 61.300 0.218 0.000 1.357 81 I CB -0.010 38.100 38.000 0.183 0.000 1.051 81 I HN 0.124 nan 8.210 nan 0.000 0.409 82 K N 1.450 121.934 120.400 0.140 0.000 2.074 82 K HA -0.232 4.088 4.320 0.000 0.000 0.209 82 K C 2.157 178.815 176.600 0.097 0.000 1.048 82 K CA 1.619 57.970 56.287 0.107 0.000 0.926 82 K CB 0.073 32.618 32.500 0.075 0.000 0.713 82 K HN 0.218 nan 8.250 nan 0.000 0.444 83 K N -0.398 120.044 120.400 0.070 0.000 2.062 83 K HA -0.057 4.263 4.320 0.000 0.000 0.205 83 K C 2.063 178.659 176.600 -0.006 0.000 1.051 83 K CA 1.651 57.954 56.287 0.028 0.000 0.941 83 K CB -0.929 31.579 32.500 0.013 0.000 0.719 83 K HN 0.092 nan 8.250 nan 0.000 0.440 84 T N 1.118 115.660 114.554 -0.020 0.000 2.833 84 T HA -0.048 4.302 4.350 0.000 0.000 0.269 84 T C 1.128 175.599 174.700 -0.381 0.000 1.054 84 T CA 1.172 63.148 62.100 -0.206 0.000 1.135 84 T CB -0.216 68.483 68.868 -0.281 0.000 0.869 84 T HN 0.166 nan 8.240 nan 0.000 0.466 85 F N 0.320 120.214 119.950 -0.093 0.000 2.664 85 F HA 0.510 5.037 4.527 -0.000 0.000 0.303 85 F C 2.049 177.788 175.800 -0.101 0.000 1.092 85 F CA -0.527 57.401 58.000 -0.121 0.000 1.305 85 F CB -0.250 38.643 39.000 -0.179 0.000 1.054 85 F HN 0.057 nan 8.300 nan 0.000 0.565 86 A N 0.151 122.999 122.820 0.046 0.000 1.917 86 A HA -0.293 4.027 4.320 0.000 0.000 0.219 86 A C 2.216 179.797 177.584 -0.005 0.000 1.182 86 A CA 2.141 54.186 52.037 0.013 0.000 0.633 86 A CB -0.698 18.301 19.000 -0.002 0.000 0.819 86 A HN 0.457 nan 8.150 nan 0.000 0.448 87 Q N -0.524 119.262 119.800 -0.023 0.000 2.020 87 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 87 Q C 1.994 177.993 176.000 -0.001 0.000 0.982 87 Q CA 1.592 57.379 55.803 -0.027 0.000 0.838 87 Q CB -0.238 28.471 28.738 -0.048 0.000 0.899 87 Q HN 0.673 nan 8.270 nan 0.000 0.423 88 L N 0.177 121.415 121.223 0.026 0.000 2.191 88 L HA -0.148 4.192 4.340 0.000 0.000 0.212 88 L C 2.624 179.592 176.870 0.162 0.000 1.103 88 L CA 0.908 55.822 54.840 0.123 0.000 0.769 88 L CB -0.402 41.753 42.059 0.160 0.000 0.908 88 L HN 0.273 nan 8.230 nan 0.000 0.438 89 S N -0.104 115.624 115.700 0.046 0.000 2.368 89 S HA -0.257 4.213 4.470 0.000 0.000 0.225 89 S C 1.957 176.537 174.600 -0.033 0.000 1.030 89 S CA 1.736 59.928 58.200 -0.014 0.000 0.999 89 S CB -0.055 63.125 63.200 -0.035 0.000 0.844 89 S HN 0.520 nan 8.310 nan 0.000 0.459 90 E N -0.030 120.145 120.200 -0.043 0.000 2.077 90 E HA -0.163 4.187 4.350 0.000 0.000 0.193 90 E C 2.121 178.663 176.600 -0.097 0.000 0.989 90 E CA 1.287 57.636 56.400 -0.085 0.000 0.800 90 E CB -0.305 29.356 29.700 -0.064 0.000 0.746 90 E HN 0.488 nan 8.360 nan 0.000 0.452 91 L N 0.714 121.904 121.223 -0.056 0.000 1.989 91 L HA -0.193 4.147 4.340 0.000 0.000 0.211 91 L C 2.022 178.794 176.870 -0.164 0.000 1.071 91 L CA 2.267 57.039 54.840 -0.114 0.000 0.749 91 L CB -0.664 41.317 42.059 -0.129 0.000 0.890 91 L HN 0.202 nan 8.230 nan 0.000 0.431 92 H N -1.855 117.174 119.070 -0.068 0.000 2.423 92 H HA -0.073 4.483 4.556 -0.000 0.000 0.297 92 H C 2.159 177.462 175.328 -0.041 0.000 1.075 92 H CA 1.717 57.762 56.048 -0.004 0.000 1.342 92 H CB -0.372 29.458 29.762 0.114 0.000 1.395 92 H HN 0.427 nan 8.280 nan 0.000 0.530 93 C N -0.522 118.718 119.300 -0.100 0.000 2.611 93 C HA 0.023 4.483 4.460 0.000 0.000 0.283 93 C C 2.610 177.268 174.990 -0.553 0.000 1.340 93 C CA 0.434 59.142 59.018 -0.515 0.000 1.716 93 C CB -0.093 27.073 27.740 -0.957 0.000 2.134 93 C HN 0.495 nan 8.230 nan 0.000 0.526 94 E N 1.261 121.204 120.200 -0.427 0.000 2.158 94 E HA -0.106 4.244 4.350 0.000 0.000 0.191 94 E C 2.094 178.417 176.600 -0.462 0.000 0.982 94 E CA 1.277 57.440 56.400 -0.395 0.000 0.823 94 E CB -0.148 29.433 29.700 -0.199 0.000 0.766 94 E HN 0.570 nan 8.360 nan 0.000 0.468 95 K N -0.700 119.504 120.400 -0.327 0.000 2.121 95 K HA 0.116 4.436 4.320 0.000 0.000 0.203 95 K C 1.899 178.408 176.600 -0.153 0.000 1.041 95 K CA 0.532 56.700 56.287 -0.198 0.000 0.969 95 K CB 0.036 32.464 32.500 -0.120 0.000 0.799 95 K HN 0.122 nan 8.250 nan 0.000 0.456 96 L N -0.068 121.065 121.223 -0.150 0.000 2.375 96 L HA 0.050 4.390 4.340 0.000 0.000 0.215 96 L C -0.053 176.928 176.870 0.186 0.000 1.108 96 L CA 0.128 54.969 54.840 0.003 0.000 0.830 96 L CB -0.214 41.783 42.059 -0.103 0.000 0.959 96 L HN 0.367 nan 8.230 nan 0.000 0.457 97 H N -0.348 118.807 119.070 0.142 0.000 2.748 97 H HA -0.105 4.451 4.556 -0.000 0.000 0.322 97 H C -0.383 175.107 175.328 0.270 0.000 1.208 97 H CA 0.085 56.277 56.048 0.240 0.000 1.151 97 H CB -1.804 28.087 29.762 0.215 0.000 1.505 97 H HN 0.035 nan 8.280 nan 0.000 0.429 98 V N 1.447 121.468 119.914 0.178 0.000 2.461 98 V HA 0.025 4.145 4.120 0.000 0.000 0.275 98 V C 1.141 177.212 176.094 -0.038 0.000 1.047 98 V CA -0.393 61.833 62.300 -0.122 0.000 0.955 98 V CB 1.776 33.425 31.823 -0.290 0.000 0.988 98 V HN 0.358 nan 8.190 nan 0.000 0.471 99 D N 6.742 127.097 120.400 -0.074 0.000 2.458 99 D HA 0.065 4.705 4.640 0.000 0.000 0.243 99 D C -1.618 174.353 176.300 -0.547 0.000 1.146 99 D CA -1.245 52.605 54.000 -0.251 0.000 0.877 99 D CB 2.021 42.732 40.800 -0.148 0.000 1.176 99 D HN 0.260 nan 8.370 nan 0.000 0.461 100 P HA -0.165 nan 4.420 nan 0.000 0.220 100 P C 0.929 177.925 177.300 -0.508 0.000 1.144 100 P CA 0.903 63.511 63.100 -0.819 0.000 0.800 100 P CB 0.280 31.839 31.700 -0.234 0.000 0.772 101 E N 0.044 120.064 120.200 -0.300 0.000 2.160 101 E HA -0.191 4.159 4.350 0.000 0.000 0.195 101 E C 1.636 178.175 176.600 -0.103 0.000 0.991 101 E CA 1.360 57.677 56.400 -0.139 0.000 0.810 101 E CB -0.923 28.716 29.700 -0.101 0.000 0.742 101 E HN 0.195 nan 8.360 nan 0.000 0.466 102 N N -0.375 118.227 118.700 -0.163 0.000 2.396 102 N HA -0.107 4.633 4.740 0.000 0.000 0.180 102 N C 1.154 176.719 175.510 0.092 0.000 1.028 102 N CA 0.724 53.758 53.050 -0.027 0.000 0.893 102 N CB -0.189 38.317 38.487 0.032 0.000 0.967 102 N HN 0.232 nan 8.380 nan 0.000 0.440 103 F N 1.797 121.772 119.950 0.041 0.000 2.186 103 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 103 F C 2.214 178.051 175.800 0.063 0.000 1.090 103 F CA 0.523 58.541 58.000 0.031 0.000 1.307 103 F CB -0.525 38.465 39.000 -0.015 0.000 1.019 103 F HN -0.040 nan 8.300 nan 0.000 0.489 104 K N 0.169 120.700 120.400 0.218 0.000 2.103 104 K HA -0.050 4.270 4.320 0.000 0.000 0.204 104 K C 2.110 178.780 176.600 0.117 0.000 1.052 104 K CA 0.899 57.276 56.287 0.151 0.000 0.945 104 K CB -0.365 32.193 32.500 0.096 0.000 0.722 104 K HN 0.253 nan 8.250 nan 0.000 0.443 105 L N 0.712 121.969 121.223 0.057 0.000 2.046 105 L HA -0.186 4.154 4.340 0.000 0.000 0.208 105 L C 2.414 179.364 176.870 0.133 0.000 1.077 105 L CA 0.577 55.413 54.840 -0.007 0.000 0.747 105 L CB -0.426 41.448 42.059 -0.308 0.000 0.896 105 L HN 0.167 nan 8.230 nan 0.000 0.432 106 L N 0.398 121.725 121.223 0.174 0.000 2.046 106 L HA -0.065 4.275 4.340 0.000 0.000 0.208 106 L C 2.362 179.338 176.870 0.177 0.000 1.077 106 L CA 2.092 57.056 54.840 0.206 0.000 0.747 106 L CB -1.133 41.088 42.059 0.268 0.000 0.896 106 L HN 0.129 nan 8.230 nan 0.000 0.432 107 G N -0.846 108.079 108.800 0.209 0.000 2.440 107 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 107 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 107 G C 1.441 176.416 174.900 0.125 0.000 1.154 107 G CA 1.040 46.247 45.100 0.177 0.000 0.767 107 G HN 0.591 nan 8.290 nan 0.000 0.552 108 N N 0.021 118.804 118.700 0.139 0.000 2.120 108 N HA -0.031 4.709 4.740 0.000 0.000 0.188 108 N C 2.182 177.760 175.510 0.113 0.000 1.024 108 N CA 0.659 53.790 53.050 0.135 0.000 0.852 108 N CB -0.130 38.446 38.487 0.150 0.000 1.003 108 N HN 0.291 nan 8.380 nan 0.000 0.424 109 I N 0.715 121.356 120.570 0.120 0.000 2.226 109 I HA -0.236 3.934 4.170 0.000 0.000 0.245 109 I C 2.229 178.343 176.117 -0.005 0.000 1.100 109 I CA 0.656 61.999 61.300 0.073 0.000 1.374 109 I CB -0.114 37.943 38.000 0.094 0.000 1.057 109 I HN 0.188 nan 8.210 nan 0.000 0.413 110 L N 0.789 121.989 121.223 -0.039 0.000 2.083 110 L HA -0.203 4.137 4.340 0.000 0.000 0.209 110 L C 2.294 179.076 176.870 -0.146 0.000 1.083 110 L CA 1.859 56.613 54.840 -0.143 0.000 0.752 110 L CB -0.548 41.346 42.059 -0.274 0.000 0.899 110 L HN 0.102 nan 8.230 nan 0.000 0.433 111 I N -0.377 120.174 120.570 -0.031 0.000 2.179 111 I HA -0.305 3.865 4.170 0.000 0.000 0.242 111 I C 2.611 178.684 176.117 -0.073 0.000 1.088 111 I CA 1.562 62.881 61.300 0.032 0.000 1.357 111 I CB -0.959 37.167 38.000 0.211 0.000 1.051 111 I HN 0.281 nan 8.210 nan 0.000 0.409 112 I N 0.059 120.617 120.570 -0.020 0.000 2.226 112 I HA -0.244 3.926 4.170 0.000 0.000 0.245 112 I C 2.571 178.623 176.117 -0.108 0.000 1.100 112 I CA 0.929 62.211 61.300 -0.030 0.000 1.374 112 I CB -0.312 37.692 38.000 0.006 0.000 1.057 112 I HN -0.024 nan 8.210 nan 0.000 0.413 113 V N 1.061 120.901 119.914 -0.124 0.000 2.343 113 V HA -0.280 3.841 4.120 0.000 0.000 0.247 113 V C 2.392 178.376 176.094 -0.182 0.000 1.051 113 V CA 1.702 63.933 62.300 -0.115 0.000 1.036 113 V CB -0.523 31.218 31.823 -0.137 0.000 0.654 113 V HN 0.374 nan 8.190 nan 0.000 0.451 114 L N 0.070 121.061 121.223 -0.386 0.000 2.079 114 L HA -0.188 4.152 4.340 0.000 0.000 0.210 114 L C 2.693 179.200 176.870 -0.604 0.000 1.081 114 L CA 1.552 56.061 54.840 -0.553 0.000 0.752 114 L CB -0.776 40.690 42.059 -0.988 0.000 0.896 114 L HN 0.383 nan 8.230 nan 0.000 0.433 115 A N 0.102 122.520 122.820 -0.670 0.000 1.930 115 A HA -0.197 4.123 4.320 0.000 0.000 0.217 115 A C 2.428 179.945 177.584 -0.112 0.000 1.175 115 A CA 2.057 53.913 52.037 -0.302 0.000 0.627 115 A CB -0.855 18.140 19.000 -0.009 0.000 0.815 115 A HN 0.523 nan 8.150 nan 0.000 0.443 116 T N -3.720 110.762 114.554 -0.119 0.000 2.951 116 T HA -0.110 4.240 4.350 0.000 0.000 0.268 116 T C 1.643 176.194 174.700 -0.247 0.000 1.073 116 T CA 1.474 63.494 62.100 -0.133 0.000 1.134 116 T CB -0.573 68.222 68.868 -0.121 0.000 0.884 116 T HN 0.653 nan 8.240 nan 0.000 0.479 117 H N -0.648 118.207 119.070 -0.358 0.000 2.520 117 H HA 0.256 4.812 4.556 0.000 0.000 0.279 117 H C -0.295 174.496 175.328 -0.895 0.000 0.990 117 H CA 0.516 56.176 56.048 -0.647 0.000 1.288 117 H CB 0.329 29.588 29.762 -0.838 0.000 1.446 117 H HN 0.421 nan 8.280 nan 0.000 0.538 118 F N 1.192 121.116 119.950 -0.042 0.000 2.584 118 F HA 0.241 4.768 4.527 0.000 0.000 0.328 118 F C -1.744 174.085 175.800 0.048 0.000 1.407 118 F CA -2.174 55.823 58.000 -0.005 0.000 1.145 118 F CB 1.202 40.196 39.000 -0.009 0.000 1.440 118 F HN -0.054 nan 8.300 nan 0.000 0.580 119 P HA -0.240 nan 4.420 nan 0.000 0.215 119 P C 1.215 178.609 177.300 0.157 0.000 1.157 119 P CA 1.798 64.971 63.100 0.121 0.000 0.874 119 P CB 0.465 32.191 31.700 0.043 0.000 0.790 120 K N 0.000 120.489 120.400 0.148 0.000 2.062 120 K HA -0.081 4.239 4.320 0.000 0.000 0.205 120 K C 2.025 178.726 176.600 0.168 0.000 1.051 120 K CA 1.288 57.656 56.287 0.135 0.000 0.941 120 K CB -0.351 32.216 32.500 0.110 0.000 0.719 120 K HN 0.235 nan 8.250 nan 0.000 0.440 121 E N 0.144 120.480 120.200 0.225 0.000 2.230 121 E HA -0.050 4.300 4.350 0.000 0.000 0.192 121 E C 0.436 177.196 176.600 0.265 0.000 0.987 121 E CA 0.200 56.736 56.400 0.227 0.000 0.841 121 E CB -0.142 29.678 29.700 0.201 0.000 0.783 121 E HN 0.052 nan 8.360 nan 0.000 0.481 122 F N 3.157 123.170 119.950 0.106 0.000 2.666 122 F HA 0.099 4.626 4.527 0.000 0.000 0.362 122 F C 0.395 176.215 175.800 0.034 0.000 1.190 122 F CA -0.633 57.404 58.000 0.061 0.000 1.328 122 F CB -0.885 38.155 39.000 0.067 0.000 1.682 122 F HN -0.164 nan 8.300 nan 0.000 0.623 123 T N 0.387 114.884 114.554 -0.095 0.000 2.726 123 T HA 0.171 4.521 4.350 0.000 0.000 0.294 123 T C -1.475 173.047 174.700 -0.296 0.000 1.013 123 T CA -1.366 60.656 62.100 -0.130 0.000 0.996 123 T CB 0.856 69.684 68.868 -0.067 0.000 1.016 123 T HN 0.095 nan 8.240 nan 0.000 0.529 124 P HA -0.057 nan 4.420 nan 0.000 0.216 124 P C 1.660 178.799 177.300 -0.269 0.000 1.150 124 P CA 1.591 64.569 63.100 -0.203 0.000 0.843 124 P CB -0.340 31.298 31.700 -0.103 0.000 0.787 125 A N -0.885 121.765 122.820 -0.283 0.000 1.930 125 A HA -0.180 4.140 4.320 0.000 0.000 0.217 125 A C 2.503 179.657 177.584 -0.718 0.000 1.175 125 A CA 2.127 53.939 52.037 -0.375 0.000 0.627 125 A CB -1.592 17.250 19.000 -0.263 0.000 0.815 125 A HN 0.201 nan 8.150 nan 0.000 0.443 126 S N -0.971 114.204 115.700 -0.875 0.000 2.368 126 S HA -0.231 4.239 4.470 0.000 0.000 0.224 126 S C 2.221 176.552 174.600 -0.448 0.000 1.029 126 S CA 1.637 59.372 58.200 -0.777 0.000 0.988 126 S CB -0.366 62.592 63.200 -0.404 0.000 0.838 126 S HN 0.675 nan 8.310 nan 0.000 0.462 127 Q N 0.183 119.535 119.800 -0.746 0.000 2.084 127 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 127 Q C 2.196 178.114 176.000 -0.136 0.000 0.978 127 Q CA 1.490 56.919 55.803 -0.623 0.000 0.844 127 Q CB -0.472 27.915 28.738 -0.586 0.000 0.898 127 Q HN 0.679 nan 8.270 nan 0.000 0.426 128 A N 0.732 123.457 122.820 -0.159 0.000 1.908 128 A HA -0.157 4.163 4.320 0.000 0.000 0.218 128 A C 2.262 179.856 177.584 0.016 0.000 1.181 128 A CA 1.809 53.812 52.037 -0.057 0.000 0.627 128 A CB -0.959 17.995 19.000 -0.076 0.000 0.818 128 A HN 0.561 nan 8.150 nan 0.000 0.445 129 A N -1.665 121.155 122.820 0.000 0.000 1.873 129 A HA -0.127 4.194 4.320 0.000 0.000 0.215 129 A C 1.975 179.599 177.584 0.066 0.000 1.186 129 A CA 1.335 53.419 52.037 0.078 0.000 0.616 129 A CB -0.879 18.153 19.000 0.053 0.000 0.823 129 A HN 0.727 nan 8.150 nan 0.000 0.442 130 W N 0.263 121.632 121.300 0.115 0.000 2.402 130 W HA -0.060 4.600 4.660 0.000 0.000 0.286 130 W C 2.506 179.125 176.519 0.166 0.000 1.221 130 W CA 1.736 59.185 57.345 0.173 0.000 1.257 130 W CB -0.394 29.237 29.460 0.285 0.000 1.120 130 W HN 0.248 nan 8.180 nan 0.000 0.551 131 T N -0.252 114.492 114.554 0.316 0.000 2.857 131 T HA -0.195 4.155 4.350 0.000 0.000 0.266 131 T C 1.725 176.525 174.700 0.167 0.000 1.048 131 T CA 1.380 63.614 62.100 0.223 0.000 1.139 131 T CB -0.202 68.753 68.868 0.146 0.000 0.874 131 T HN 0.107 nan 8.240 nan 0.000 0.455 132 K N 0.715 121.200 120.400 0.141 0.000 2.097 132 K HA -0.018 4.302 4.320 0.000 0.000 0.206 132 K C 2.196 178.920 176.600 0.207 0.000 1.049 132 K CA 0.711 57.048 56.287 0.083 0.000 0.933 132 K CB -0.198 32.307 32.500 0.007 0.000 0.717 132 K HN 0.189 nan 8.250 nan 0.000 0.442 133 L N 1.404 122.812 121.223 0.307 0.000 2.005 133 L HA -0.118 4.222 4.340 0.000 0.000 0.207 133 L C 2.337 179.346 176.870 0.231 0.000 1.072 133 L CA 1.917 56.918 54.840 0.268 0.000 0.744 133 L CB -0.968 41.075 42.059 -0.025 0.000 0.895 133 L HN 0.235 nan 8.230 nan 0.000 0.433 134 V N -2.050 118.035 119.914 0.285 0.000 2.490 134 V HA -0.240 3.880 4.120 0.000 0.000 0.250 134 V C 2.061 178.278 176.094 0.205 0.000 1.061 134 V CA 2.108 64.608 62.300 0.333 0.000 1.064 134 V CB -1.267 30.736 31.823 0.302 0.000 0.670 134 V HN 0.486 nan 8.190 nan 0.000 0.461 135 N N 1.116 119.906 118.700 0.150 0.000 2.216 135 N HA 0.014 4.754 4.740 0.000 0.000 0.183 135 N C 1.998 177.546 175.510 0.063 0.000 1.017 135 N CA 1.138 54.246 53.050 0.096 0.000 0.861 135 N CB -0.292 38.228 38.487 0.056 0.000 0.986 135 N HN 0.611 nan 8.380 nan 0.000 0.428 136 A N 0.696 123.546 122.820 0.050 0.000 1.930 136 A HA -0.057 4.263 4.320 0.000 0.000 0.217 136 A C 2.342 179.894 177.584 -0.054 0.000 1.175 136 A CA 0.972 53.025 52.037 0.025 0.000 0.627 136 A CB -0.562 18.491 19.000 0.089 0.000 0.815 136 A HN 0.082 nan 8.150 nan 0.000 0.443 137 V N -0.262 119.554 119.914 -0.164 0.000 2.358 137 V HA -0.201 3.919 4.120 0.000 0.000 0.246 137 V C 3.029 178.842 176.094 -0.468 0.000 1.047 137 V CA 1.811 63.772 62.300 -0.565 0.000 1.035 137 V CB -1.024 30.360 31.823 -0.731 0.000 0.658 137 V HN 0.602 nan 8.190 nan 0.000 0.452 138 A N -0.594 122.122 122.820 -0.173 0.000 1.930 138 A HA -0.283 4.037 4.320 0.000 0.000 0.217 138 A C 2.089 179.695 177.584 0.037 0.000 1.175 138 A CA 2.183 54.194 52.037 -0.043 0.000 0.627 138 A CB -0.806 18.285 19.000 0.152 0.000 0.815 138 A HN 0.726 nan 8.150 nan 0.000 0.443 139 H N 0.027 119.074 119.070 -0.038 0.000 2.353 139 H HA 0.039 4.595 4.556 -0.000 0.000 0.300 139 H C 2.153 177.465 175.328 -0.025 0.000 1.090 139 H CA 1.882 57.927 56.048 -0.006 0.000 1.327 139 H CB -0.232 29.509 29.762 -0.036 0.000 1.383 139 H HN 0.382 nan 8.280 nan 0.000 0.508 140 A N 0.365 123.126 122.820 -0.099 0.000 1.933 140 A HA -0.088 4.232 4.320 0.000 0.000 0.218 140 A C 2.470 179.960 177.584 -0.158 0.000 1.175 140 A CA 1.486 53.443 52.037 -0.132 0.000 0.628 140 A CB -0.774 18.155 19.000 -0.118 0.000 0.814 140 A HN 0.485 nan 8.150 nan 0.000 0.444 141 L N -1.088 119.974 121.223 -0.269 0.000 2.217 141 L HA -0.082 4.258 4.340 0.000 0.000 0.211 141 L C 2.839 179.692 176.870 -0.030 0.000 1.107 141 L CA 0.774 55.418 54.840 -0.326 0.000 0.783 141 L CB -0.308 41.194 42.059 -0.929 0.000 0.919 141 L HN 0.425 nan 8.230 nan 0.000 0.442 142 A N -0.379 122.516 122.820 0.125 0.000 2.167 142 A HA -0.010 4.310 4.320 0.000 0.000 0.214 142 A C 2.139 179.853 177.584 0.217 0.000 1.151 142 A CA 0.513 52.758 52.037 0.347 0.000 0.735 142 A CB -0.407 18.784 19.000 0.318 0.000 0.802 142 A HN 0.347 nan 8.150 nan 0.000 0.467 143 L N -0.632 120.604 121.223 0.021 0.000 2.265 143 L HA -0.132 4.208 4.340 0.000 0.000 0.215 143 L C 2.437 179.333 176.870 0.044 0.000 1.117 143 L CA 0.826 55.672 54.840 0.010 0.000 0.782 143 L CB -0.387 41.631 42.059 -0.068 0.000 0.914 143 L HN 0.504 nan 8.230 nan 0.000 0.441 144 G N -1.933 106.864 108.800 -0.005 0.000 2.776 144 G HA2 -0.197 3.763 3.960 0.000 0.000 0.209 144 G HA3 -0.197 3.763 3.960 0.000 0.000 0.209 144 G C 0.941 175.733 174.900 -0.180 0.000 1.145 144 G CA 0.188 45.221 45.100 -0.112 0.000 0.791 144 G HN 0.311 nan 8.290 nan 0.000 0.530 145 Y N -1.193 119.120 120.300 0.023 0.000 2.607 145 Y HA 0.314 4.864 4.550 -0.000 0.000 0.276 145 Y C 1.665 177.496 175.900 -0.115 0.000 1.117 145 Y CA -0.730 57.342 58.100 -0.047 0.000 1.273 145 Y CB 0.188 38.599 38.460 -0.083 0.000 1.282 145 Y HN 0.131 nan 8.280 nan 0.000 0.514 146 H N 0.000 119.162 119.070 0.153 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.096 56.048 0.080 0.000 1.023 146 H CB 0.000 29.789 29.762 0.045 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496