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 1y23_1_D DATA FIRST_RESID 5 DATA SEQUENCE ENCIFCKIIA GDIPSAKVYE DEHVLAFLDI SQVTKGHTLV IPKTHIENVY DATA SEQUENCE EFTDELAKQY FHAVPKIARA IRDEFEPIGL NTLNNNGEKA GQSVFHYHMH DATA SEQUENCE IIPRYGKGDG FGAVWKTHAD DYKPEDLQNI SSSIAKRLA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.576 176.600 -0.039 0.000 1.382 5 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 5 E CB 0.000 29.649 29.700 -0.085 0.000 0.812 6 N N 2.887 121.567 118.700 -0.033 0.000 2.327 6 N HA 0.098 4.838 4.740 0.000 0.000 0.231 6 N C -0.697 174.820 175.510 0.011 0.000 1.130 6 N CA 0.013 53.059 53.050 -0.006 0.000 0.845 6 N CB 0.538 39.027 38.487 0.003 0.000 1.073 6 N HN 0.332 nan 8.380 nan 0.000 0.496 7 C N 1.278 120.584 119.300 0.010 0.000 2.225 7 C HA 0.327 4.787 4.460 0.000 0.000 0.328 7 C C 2.119 177.158 174.990 0.081 0.000 1.187 7 C CA -0.822 58.237 59.018 0.069 0.000 1.665 7 C CB -1.600 26.213 27.740 0.122 0.000 2.253 7 C HN 0.493 nan 8.230 nan 0.000 0.497 8 I N 4.719 125.299 120.570 0.016 0.000 2.399 8 I HA -0.122 4.048 4.170 0.000 0.000 0.254 8 I C 1.228 177.453 176.117 0.180 0.000 1.146 8 I CA 1.864 63.183 61.300 0.031 0.000 1.412 8 I CB -0.118 37.856 38.000 -0.043 0.000 1.076 8 I HN 0.684 nan 8.210 nan 0.000 0.432 9 F N 0.209 120.184 119.950 0.042 0.000 2.234 9 F HA -0.105 4.422 4.527 0.000 0.000 0.296 9 F C 2.677 178.515 175.800 0.063 0.000 1.089 9 F CA 0.535 58.529 58.000 -0.010 0.000 1.343 9 F CB -1.569 37.326 39.000 -0.176 0.000 1.040 9 F HN 0.215 nan 8.300 nan 0.000 0.498 10 C N 0.238 119.779 119.300 0.402 0.000 2.440 10 C HA -0.142 4.318 4.460 0.000 0.000 0.278 10 C C 2.716 177.791 174.990 0.142 0.000 1.295 10 C CA 0.764 59.960 59.018 0.297 0.000 1.738 10 C CB -0.854 27.018 27.740 0.220 0.000 1.987 10 C HN 0.369 nan 8.230 nan 0.000 0.492 11 K N 0.375 120.834 120.400 0.099 0.000 2.148 11 K HA -0.021 4.299 4.320 0.000 0.000 0.204 11 K C 1.724 178.321 176.600 -0.005 0.000 1.050 11 K CA 1.108 57.417 56.287 0.036 0.000 0.942 11 K CB -0.160 32.352 32.500 0.021 0.000 0.724 11 K HN 0.529 nan 8.250 nan 0.000 0.446 12 I N 0.858 121.409 120.570 -0.032 0.000 2.353 12 I HA -0.244 3.926 4.170 0.000 0.000 0.248 12 I C 2.133 178.179 176.117 -0.118 0.000 1.119 12 I CA 1.052 62.257 61.300 -0.159 0.000 1.417 12 I CB -0.122 37.638 38.000 -0.399 0.000 1.078 12 I HN 0.114 nan 8.210 nan 0.000 0.421 13 I N 0.806 121.359 120.570 -0.028 0.000 2.226 13 I HA -0.275 3.895 4.170 0.000 0.000 0.245 13 I C 2.751 178.877 176.117 0.015 0.000 1.100 13 I CA 1.363 62.676 61.300 0.022 0.000 1.374 13 I CB -0.424 37.643 38.000 0.112 0.000 1.057 13 I HN 0.163 nan 8.210 nan 0.000 0.413 14 A N 0.146 122.979 122.820 0.022 0.000 2.015 14 A HA 0.032 4.352 4.320 0.000 0.000 0.219 14 A C 2.013 179.591 177.584 -0.009 0.000 1.163 14 A CA 1.481 53.525 52.037 0.013 0.000 0.646 14 A CB -0.752 18.258 19.000 0.018 0.000 0.806 14 A HN 0.626 nan 8.150 nan 0.000 0.448 15 G N -1.209 107.574 108.800 -0.029 0.000 2.159 15 G HA2 -0.223 3.737 3.960 0.000 0.000 0.227 15 G HA3 -0.223 3.737 3.960 0.000 0.000 0.227 15 G C 0.339 175.216 174.900 -0.038 0.000 0.986 15 G CA 0.648 45.723 45.100 -0.042 0.000 0.651 15 G HN 0.393 nan 8.290 nan 0.000 0.523 16 D N 0.123 120.505 120.400 -0.029 0.000 2.263 16 D HA 0.072 4.712 4.640 0.000 0.000 0.208 16 D C 1.573 177.853 176.300 -0.033 0.000 0.971 16 D CA 1.612 55.598 54.000 -0.024 0.000 0.867 16 D CB 0.130 40.922 40.800 -0.014 0.000 0.929 16 D HN 0.944 nan 8.370 nan 0.000 0.492 17 I N -3.135 117.405 120.570 -0.050 0.000 2.686 17 I HA 0.446 4.616 4.170 0.000 0.000 0.295 17 I C -2.767 173.296 176.117 -0.090 0.000 1.114 17 I CA -2.452 58.812 61.300 -0.060 0.000 1.038 17 I CB 2.676 40.642 38.000 -0.055 0.000 1.238 17 I HN -0.361 nan 8.210 nan 0.000 0.420 18 P HA 0.141 nan 4.420 nan 0.000 0.269 18 P C -0.630 176.586 177.300 -0.139 0.000 1.217 18 P CA 0.078 63.125 63.100 -0.088 0.000 0.783 18 P CB 0.940 32.607 31.700 -0.056 0.000 0.898 19 S N -0.959 114.657 115.700 -0.140 0.000 2.548 19 S HA 0.568 5.038 4.470 0.000 0.000 0.278 19 S C -0.759 173.801 174.600 -0.067 0.000 1.150 19 S CA -0.912 57.177 58.200 -0.185 0.000 0.907 19 S CB 1.099 64.038 63.200 -0.435 0.000 1.108 19 S HN 0.569 nan 8.310 nan 0.000 0.459 20 A N 3.314 126.135 122.820 0.002 0.000 2.805 20 A HA 0.402 4.722 4.320 0.000 0.000 0.301 20 A C 0.452 178.098 177.584 0.102 0.000 1.557 20 A CA -0.462 51.604 52.037 0.048 0.000 1.254 20 A CB -0.549 18.486 19.000 0.058 0.000 1.114 20 A HN 0.691 nan 8.150 nan 0.000 0.553 21 K N 0.953 121.400 120.400 0.079 0.000 2.326 21 K HA 0.232 4.552 4.320 0.000 0.000 0.275 21 K C 1.050 177.711 176.600 0.102 0.000 1.018 21 K CA 0.245 56.598 56.287 0.110 0.000 0.962 21 K CB 1.303 33.838 32.500 0.058 0.000 0.953 21 K HN 0.563 nan 8.250 nan 0.000 0.475 22 V N -0.065 119.922 119.914 0.121 0.000 3.484 22 V HA 0.261 4.381 4.120 0.000 0.000 0.252 22 V C -0.277 175.922 176.094 0.176 0.000 1.282 22 V CA 0.281 62.653 62.300 0.120 0.000 1.104 22 V CB -0.236 31.645 31.823 0.097 0.000 0.868 22 V HN 0.797 nan 8.190 nan 0.000 0.457 23 Y N 0.286 120.594 120.300 0.014 0.000 2.641 23 Y HA 0.713 5.263 4.550 0.000 0.000 0.333 23 Y C -1.192 174.718 175.900 0.018 0.000 1.174 23 Y CA -0.346 57.755 58.100 0.002 0.000 1.057 23 Y CB 1.547 39.987 38.460 -0.033 0.000 1.322 23 Y HN 0.397 nan 8.280 nan 0.000 0.457 24 E N 3.032 122.680 120.200 -0.921 0.000 2.419 24 E HA 0.367 4.717 4.350 0.000 0.000 0.285 24 E C -2.313 173.880 176.600 -0.678 0.000 1.079 24 E CA -0.491 55.562 56.400 -0.578 0.000 0.864 24 E CB 1.745 31.320 29.700 -0.208 0.000 1.216 24 E HN 0.750 nan 8.360 nan 0.000 0.428 25 D N 1.246 121.454 120.400 -0.320 0.000 3.103 25 D HA 0.036 4.676 4.640 0.000 0.000 0.337 25 D C 0.562 176.813 176.300 -0.082 0.000 1.356 25 D CA -0.452 53.448 54.000 -0.167 0.000 0.951 25 D CB 0.005 40.782 40.800 -0.038 0.000 1.438 25 D HN 0.496 nan 8.370 nan 0.000 0.562 26 E N -1.363 118.773 120.200 -0.108 0.000 2.204 26 E HA -0.204 4.146 4.350 0.000 0.000 0.195 26 E C 0.626 176.996 176.600 -0.383 0.000 0.990 26 E CA 1.236 57.468 56.400 -0.280 0.000 0.821 26 E CB 0.042 29.489 29.700 -0.422 0.000 0.750 26 E HN 0.399 nan 8.360 nan 0.000 0.477 27 H N -1.802 117.353 119.070 0.143 0.000 3.241 27 H HA 0.249 4.805 4.556 0.000 0.000 0.260 27 H C -0.153 175.322 175.328 0.245 0.000 1.084 27 H CA 0.084 56.247 56.048 0.190 0.000 1.203 27 H CB 1.178 31.071 29.762 0.220 0.000 1.524 27 H HN -0.060 nan 8.280 nan 0.000 0.521 28 V N 1.821 121.932 119.914 0.329 0.000 2.864 28 V HA 0.386 4.506 4.120 0.000 0.000 0.314 28 V C -0.844 175.382 176.094 0.219 0.000 1.073 28 V CA -0.922 61.577 62.300 0.332 0.000 0.956 28 V CB 3.012 35.054 31.823 0.366 0.000 1.023 28 V HN 0.012 nan 8.190 nan 0.000 0.435 29 L N 2.633 123.993 121.223 0.229 0.000 2.505 29 L HA 0.903 5.243 4.340 0.000 0.000 0.266 29 L C -0.507 176.460 176.870 0.161 0.000 0.954 29 L CA -0.192 54.755 54.840 0.178 0.000 0.852 29 L CB 1.588 43.751 42.059 0.172 0.000 1.282 29 L HN 0.866 nan 8.230 nan 0.000 0.403 30 A N 4.483 127.399 122.820 0.161 0.000 2.355 30 A HA 0.926 5.246 4.320 0.000 0.000 0.317 30 A C -1.349 176.269 177.584 0.056 0.000 1.094 30 A CA -0.375 51.656 52.037 -0.010 0.000 0.764 30 A CB 0.871 19.892 19.000 0.035 0.000 1.230 30 A HN 0.811 nan 8.150 nan 0.000 0.448 31 F N 0.063 119.957 119.950 -0.093 0.000 2.668 31 F HA 0.703 5.231 4.527 0.000 0.000 0.309 31 F C -0.961 174.767 175.800 -0.120 0.000 1.117 31 F CA -1.398 56.545 58.000 -0.096 0.000 0.951 31 F CB 0.765 39.692 39.000 -0.123 0.000 1.323 31 F HN 0.453 nan 8.300 nan 0.000 0.451 32 L N 1.945 123.229 121.223 0.103 0.000 2.483 32 L HA 0.136 4.476 4.340 0.000 0.000 0.275 32 L C 0.144 176.996 176.870 -0.030 0.000 1.220 32 L CA 0.093 54.925 54.840 -0.014 0.000 0.833 32 L CB 0.170 42.241 42.059 0.021 0.000 1.102 32 L HN 0.673 nan 8.230 nan 0.000 0.490 33 D N 1.651 121.896 120.400 -0.258 0.000 2.274 33 D HA 0.092 4.732 4.640 0.000 0.000 0.239 33 D C 0.901 177.112 176.300 -0.148 0.000 1.104 33 D CA -0.470 53.350 54.000 -0.299 0.000 0.840 33 D CB 1.516 41.811 40.800 -0.842 0.000 1.100 33 D HN 0.323 nan 8.370 nan 0.000 0.477 34 I N 3.071 123.629 120.570 -0.019 0.000 2.236 34 I HA -0.315 3.855 4.170 0.000 0.000 0.249 34 I C 2.337 178.462 176.117 0.014 0.000 1.102 34 I CA 1.323 62.628 61.300 0.009 0.000 1.365 34 I CB -0.214 37.805 38.000 0.032 0.000 1.051 34 I HN 0.378 nan 8.210 nan 0.000 0.420 35 S N -0.361 115.353 115.700 0.023 0.000 2.383 35 S HA -0.197 4.273 4.470 0.000 0.000 0.229 35 S C 0.865 175.533 174.600 0.114 0.000 1.030 35 S CA 0.673 58.922 58.200 0.081 0.000 1.002 35 S CB -0.212 63.072 63.200 0.141 0.000 0.829 35 S HN 0.483 nan 8.310 nan 0.000 0.467 36 Q N -0.033 119.841 119.800 0.123 0.000 2.439 36 Q HA -0.152 4.188 4.340 0.000 0.000 0.325 36 Q C 1.197 177.318 176.000 0.201 0.000 1.372 36 Q CA 0.720 56.622 55.803 0.166 0.000 0.909 36 Q CB -2.329 26.446 28.738 0.062 0.000 1.167 36 Q HN 0.653 nan 8.270 nan 0.000 0.418 37 V N -2.244 117.852 119.914 0.304 0.000 2.439 37 V HA -0.186 3.935 4.120 0.000 0.000 0.253 37 V C 1.120 177.269 176.094 0.091 0.000 1.074 37 V CA 2.219 64.600 62.300 0.135 0.000 1.076 37 V CB -0.799 31.052 31.823 0.047 0.000 0.664 37 V HN 0.638 nan 8.190 nan 0.000 0.461 38 T N -2.793 111.818 114.554 0.095 0.000 2.883 38 T HA 0.434 4.784 4.350 0.000 0.000 0.301 38 T C -0.681 174.064 174.700 0.075 0.000 1.158 38 T CA -0.733 61.433 62.100 0.111 0.000 1.007 38 T CB 2.087 71.058 68.868 0.171 0.000 1.186 38 T HN 0.486 nan 8.240 nan 0.000 0.499 39 K N 0.552 120.947 120.400 -0.007 0.000 2.382 39 K HA 0.427 4.747 4.320 0.000 0.000 0.286 39 K C 1.251 177.659 176.600 -0.320 0.000 1.062 39 K CA 0.964 57.128 56.287 -0.205 0.000 1.000 39 K CB -0.743 31.525 32.500 -0.387 0.000 0.954 39 K HN 1.244 nan 8.250 nan 0.000 0.470 40 G N 2.973 111.592 108.800 -0.301 0.000 2.192 40 G HA2 -0.239 3.721 3.960 0.000 0.000 0.193 40 G HA3 -0.239 3.721 3.960 0.000 0.000 0.193 40 G C -0.278 174.603 174.900 -0.032 0.000 0.999 40 G CA 0.017 44.942 45.100 -0.291 0.000 0.659 40 G HN 0.872 nan 8.290 nan 0.000 0.503 41 H N 2.265 121.279 119.070 -0.093 0.000 3.257 41 H HA 0.443 4.999 4.556 0.000 0.000 0.256 41 H C 0.075 175.370 175.328 -0.055 0.000 0.885 41 H CA 1.690 57.707 56.048 -0.051 0.000 1.406 41 H CB -0.211 29.544 29.762 -0.012 0.000 1.506 41 H HN 0.198 nan 8.280 nan 0.000 0.527 42 T N 6.408 121.066 114.554 0.173 0.000 2.908 42 T HA 0.512 4.862 4.350 0.000 0.000 0.290 42 T C 0.028 174.635 174.700 -0.155 0.000 1.034 42 T CA -0.826 61.233 62.100 -0.069 0.000 1.010 42 T CB 1.389 70.216 68.868 -0.069 0.000 1.068 42 T HN 0.430 nan 8.240 nan 0.000 0.481 43 L N 2.094 123.049 121.223 -0.446 0.000 2.341 43 L HA 0.676 5.016 4.340 0.000 0.000 0.278 43 L C -0.849 175.669 176.870 -0.586 0.000 1.005 43 L CA -1.027 53.457 54.840 -0.593 0.000 0.818 43 L CB 1.831 43.321 42.059 -0.948 0.000 1.259 43 L HN 0.330 nan 8.230 nan 0.000 0.418 44 V N 4.970 124.709 119.914 -0.292 0.000 2.378 44 V HA 0.523 4.643 4.120 0.000 0.000 0.288 44 V C -0.072 176.101 176.094 0.133 0.000 1.016 44 V CA -0.454 61.789 62.300 -0.094 0.000 0.840 44 V CB 1.624 33.427 31.823 -0.033 0.000 0.994 44 V HN 0.620 nan 8.190 nan 0.000 0.431 45 I N 3.618 124.268 120.570 0.134 0.000 2.934 45 I HA 0.820 4.990 4.170 0.000 0.000 0.306 45 I C -2.831 173.536 176.117 0.417 0.000 1.110 45 I CA -2.702 58.745 61.300 0.244 0.000 1.019 45 I CB 3.124 41.051 38.000 -0.122 0.000 1.227 45 I HN 0.358 nan 8.210 nan 0.000 0.434 46 P HA 0.282 nan 4.420 nan 0.000 0.281 46 P C -0.576 176.960 177.300 0.394 0.000 1.249 46 P CA -0.453 62.897 63.100 0.415 0.000 0.810 46 P CB 1.871 33.703 31.700 0.220 0.000 1.008 47 K N 0.194 120.794 120.400 0.333 0.000 2.057 47 K HA 0.009 4.329 4.320 0.000 0.000 0.206 47 K C 0.671 177.442 176.600 0.284 0.000 1.050 47 K CA 1.149 57.608 56.287 0.288 0.000 0.935 47 K CB -0.597 32.031 32.500 0.213 0.000 0.715 47 K HN 0.521 nan 8.250 nan 0.000 0.439 48 T N 1.122 115.808 114.554 0.221 0.000 2.940 48 T HA -0.056 4.294 4.350 0.000 0.000 0.309 48 T C -0.151 174.567 174.700 0.030 0.000 1.056 48 T CA 0.114 62.291 62.100 0.129 0.000 1.137 48 T CB 0.368 69.284 68.868 0.079 0.000 0.976 48 T HN 0.194 nan 8.240 nan 0.000 0.547 49 H N 3.928 122.916 119.070 -0.138 0.000 3.004 49 H HA 0.452 5.008 4.556 0.000 0.000 0.267 49 H C -0.055 175.088 175.328 -0.309 0.000 1.165 49 H CA -0.715 55.086 56.048 -0.411 0.000 1.450 49 H CB -0.424 29.188 29.762 -0.250 0.000 1.488 49 H HN 0.513 nan 8.280 nan 0.000 0.478 50 I N 1.163 121.298 120.570 -0.724 0.000 2.509 50 I HA 0.377 4.547 4.170 0.000 0.000 0.293 50 I C 0.542 176.350 176.117 -0.517 0.000 1.020 50 I CA -0.874 60.117 61.300 -0.515 0.000 1.088 50 I CB 2.564 40.274 38.000 -0.484 0.000 1.267 50 I HN 0.468 nan 8.210 nan 0.000 0.430 51 E N 3.099 123.111 120.200 -0.314 0.000 2.152 51 E HA -0.076 4.274 4.350 0.000 0.000 0.192 51 E C -0.269 176.365 176.600 0.055 0.000 0.983 51 E CA 1.097 57.445 56.400 -0.086 0.000 0.818 51 E CB 0.080 29.806 29.700 0.044 0.000 0.758 51 E HN 0.881 nan 8.360 nan 0.000 0.467 52 N N -2.524 116.178 118.700 0.003 0.000 3.277 52 N HA -0.009 4.731 4.740 0.000 0.000 0.278 52 N C 0.116 175.602 175.510 -0.040 0.000 1.544 52 N CA -0.571 52.507 53.050 0.048 0.000 0.869 52 N CB 0.927 39.391 38.487 -0.038 0.000 1.584 52 N HN -0.168 nan 8.380 nan 0.000 0.564 53 V N -0.153 119.753 119.914 -0.013 0.000 2.490 53 V HA -0.174 3.946 4.120 0.000 0.000 0.250 53 V C 1.211 177.302 176.094 -0.004 0.000 1.061 53 V CA 1.519 63.826 62.300 0.012 0.000 1.064 53 V CB -1.027 30.825 31.823 0.049 0.000 0.670 53 V HN 0.636 nan 8.190 nan 0.000 0.461 54 Y N 0.585 120.936 120.300 0.085 0.000 2.224 54 Y HA -0.157 4.393 4.550 0.000 0.000 0.289 54 Y C 2.459 178.368 175.900 0.015 0.000 1.146 54 Y CA 1.498 59.627 58.100 0.050 0.000 1.182 54 Y CB -0.186 38.296 38.460 0.037 0.000 0.983 54 Y HN 0.337 nan 8.280 nan 0.000 0.524 55 E N 0.089 120.332 120.200 0.071 0.000 2.511 55 E HA -0.043 4.307 4.350 0.000 0.000 0.196 55 E C -0.380 176.166 176.600 -0.089 0.000 1.066 55 E CA -0.077 56.306 56.400 -0.029 0.000 0.871 55 E CB -0.225 29.413 29.700 -0.103 0.000 0.863 55 E HN 0.331 nan 8.360 nan 0.000 0.520 56 F N 2.263 122.147 119.950 -0.110 0.000 2.495 56 F HA -0.015 4.513 4.527 0.000 0.000 0.365 56 F C 1.347 177.099 175.800 -0.079 0.000 1.090 56 F CA -0.132 57.776 58.000 -0.153 0.000 1.235 56 F CB 0.727 39.585 39.000 -0.237 0.000 1.119 56 F HN -0.142 nan 8.300 nan 0.000 0.562 57 T N -0.599 114.071 114.554 0.193 0.000 2.936 57 T HA 0.229 4.579 4.350 0.000 0.000 0.282 57 T C 0.533 175.284 174.700 0.086 0.000 1.003 57 T CA -0.900 61.260 62.100 0.100 0.000 1.005 57 T CB 1.419 70.324 68.868 0.062 0.000 1.097 57 T HN 0.434 nan 8.240 nan 0.000 0.532 58 D N -0.114 120.310 120.400 0.040 0.000 2.178 58 D HA -0.041 4.599 4.640 0.000 0.000 0.201 58 D C 1.858 178.170 176.300 0.019 0.000 0.980 58 D CA 1.028 55.037 54.000 0.014 0.000 0.842 58 D CB -0.024 40.779 40.800 0.006 0.000 0.948 58 D HN 0.734 nan 8.370 nan 0.000 0.472 59 E N -0.075 120.143 120.200 0.029 0.000 2.051 59 E HA -0.060 4.290 4.350 0.000 0.000 0.189 59 E C 1.795 178.413 176.600 0.031 0.000 0.979 59 E CA 0.315 56.724 56.400 0.016 0.000 0.803 59 E CB -0.303 29.401 29.700 0.006 0.000 0.761 59 E HN 0.140 nan 8.360 nan 0.000 0.451 60 L N 0.411 121.684 121.223 0.084 0.000 2.042 60 L HA -0.072 4.268 4.340 0.000 0.000 0.210 60 L C 2.137 179.153 176.870 0.244 0.000 1.076 60 L CA 2.218 57.159 54.840 0.168 0.000 0.749 60 L CB -0.985 41.208 42.059 0.223 0.000 0.893 60 L HN 0.190 nan 8.230 nan 0.000 0.432 61 A N -0.680 122.214 122.820 0.123 0.000 1.908 61 A HA -0.283 4.037 4.320 0.000 0.000 0.218 61 A C 2.465 180.081 177.584 0.053 0.000 1.181 61 A CA 2.032 53.991 52.037 -0.129 0.000 0.627 61 A CB -0.659 18.179 19.000 -0.269 0.000 0.818 61 A HN 0.507 nan 8.150 nan 0.000 0.445 62 K N -0.299 120.136 120.400 0.058 0.000 2.063 62 K HA -0.217 4.103 4.320 0.000 0.000 0.208 62 K C 1.966 178.645 176.600 0.132 0.000 1.048 62 K CA 1.856 58.188 56.287 0.075 0.000 0.928 62 K CB -0.207 32.309 32.500 0.026 0.000 0.713 62 K HN 0.674 nan 8.250 nan 0.000 0.442 63 Q N -1.273 118.599 119.800 0.119 0.000 2.472 63 Q HA -0.113 4.227 4.340 0.000 0.000 0.208 63 Q C 1.187 177.424 176.000 0.395 0.000 0.958 63 Q CA 0.651 56.548 55.803 0.158 0.000 0.932 63 Q CB 0.081 28.724 28.738 -0.159 0.000 1.007 63 Q HN 0.397 nan 8.270 nan 0.000 0.508 64 Y N -0.418 120.029 120.300 0.244 0.000 2.331 64 Y HA -0.034 4.516 4.550 0.000 0.000 0.282 64 Y C 1.734 177.729 175.900 0.157 0.000 1.140 64 Y CA 0.217 58.458 58.100 0.235 0.000 1.198 64 Y CB -0.409 38.208 38.460 0.262 0.000 1.159 64 Y HN 0.000 nan 8.280 nan 0.000 0.512 65 F N 2.295 122.176 119.950 -0.115 0.000 2.115 65 F HA -0.332 4.195 4.527 0.000 0.000 0.300 65 F C 3.000 178.623 175.800 -0.296 0.000 1.092 65 F CA 2.427 60.271 58.000 -0.260 0.000 1.245 65 F CB -1.048 37.909 39.000 -0.071 0.000 0.995 65 F HN 0.522 nan 8.300 nan 0.000 0.481 66 H N -0.529 118.391 119.070 -0.251 0.000 2.466 66 H HA -0.175 4.381 4.556 0.000 0.000 0.297 66 H C 1.921 176.997 175.328 -0.419 0.000 1.113 66 H CA 1.503 57.357 56.048 -0.323 0.000 1.273 66 H CB -1.163 28.518 29.762 -0.135 0.000 1.371 66 H HN 0.356 nan 8.280 nan 0.000 0.528 67 A N 1.412 123.453 122.820 -1.298 0.000 1.969 67 A HA -0.003 4.317 4.320 0.000 0.000 0.218 67 A C 2.908 180.016 177.584 -0.793 0.000 1.169 67 A CA 1.283 52.654 52.037 -1.110 0.000 0.635 67 A CB -0.718 17.690 19.000 -0.986 0.000 0.810 67 A HN 0.292 nan 8.150 nan 0.000 0.445 68 V N 0.591 120.059 119.914 -0.744 0.000 2.255 68 V HA -0.185 3.935 4.120 0.000 0.000 0.247 68 V C -0.003 175.808 176.094 -0.472 0.000 1.051 68 V CA 2.577 64.549 62.300 -0.548 0.000 1.018 68 V CB -1.695 29.835 31.823 -0.489 0.000 0.641 68 V HN 0.368 nan 8.190 nan 0.000 0.445 69 P HA -0.162 nan 4.420 nan 0.000 0.215 69 P C 1.609 178.740 177.300 -0.281 0.000 1.157 69 P CA 1.537 64.417 63.100 -0.367 0.000 0.868 69 P CB -0.077 31.401 31.700 -0.369 0.000 0.788 70 K N -0.659 119.548 120.400 -0.321 0.000 2.032 70 K HA -0.114 4.206 4.320 0.000 0.000 0.209 70 K C 2.136 178.586 176.600 -0.250 0.000 1.048 70 K CA 1.356 57.485 56.287 -0.263 0.000 0.927 70 K CB -0.735 31.582 32.500 -0.306 0.000 0.712 70 K HN 0.151 nan 8.250 nan 0.000 0.441 71 I N 1.123 121.492 120.570 -0.334 0.000 2.226 71 I HA -0.266 3.904 4.170 0.000 0.000 0.245 71 I C 2.551 178.579 176.117 -0.148 0.000 1.100 71 I CA 1.008 62.161 61.300 -0.244 0.000 1.374 71 I CB -0.416 37.410 38.000 -0.289 0.000 1.057 71 I HN 0.174 nan 8.210 nan 0.000 0.413 72 A N 0.862 123.582 122.820 -0.167 0.000 1.908 72 A HA -0.225 4.095 4.320 0.000 0.000 0.218 72 A C 2.407 179.944 177.584 -0.078 0.000 1.181 72 A CA 1.590 53.559 52.037 -0.114 0.000 0.627 72 A CB -0.571 18.352 19.000 -0.128 0.000 0.818 72 A HN 0.327 nan 8.150 nan 0.000 0.445 73 R N -0.777 119.668 120.500 -0.091 0.000 2.075 73 R HA -0.043 4.297 4.340 0.000 0.000 0.232 73 R C 2.547 178.827 176.300 -0.032 0.000 1.126 73 R CA 1.114 57.177 56.100 -0.061 0.000 0.963 73 R CB -0.465 29.792 30.300 -0.071 0.000 0.858 73 R HN 0.521 nan 8.270 nan 0.000 0.435 74 A N 1.449 124.248 122.820 -0.034 0.000 1.883 74 A HA -0.162 4.158 4.320 0.000 0.000 0.217 74 A C 2.146 179.761 177.584 0.052 0.000 1.186 74 A CA 1.313 53.350 52.037 -0.001 0.000 0.624 74 A CB -0.546 18.454 19.000 -0.000 0.000 0.822 74 A HN 0.190 nan 8.150 nan 0.000 0.444 75 I N -1.085 119.531 120.570 0.076 0.000 2.361 75 I HA -0.239 3.931 4.170 0.000 0.000 0.251 75 I C 2.737 178.968 176.117 0.189 0.000 1.133 75 I CA 1.558 62.971 61.300 0.189 0.000 1.413 75 I CB -0.324 37.737 38.000 0.103 0.000 1.073 75 I HN 0.405 nan 8.210 nan 0.000 0.424 76 R N 1.039 121.580 120.500 0.070 0.000 2.062 76 R HA -0.157 4.183 4.340 0.000 0.000 0.229 76 R C 1.656 177.983 176.300 0.045 0.000 1.128 76 R CA 1.735 57.861 56.100 0.043 0.000 0.960 76 R CB -0.110 30.185 30.300 -0.008 0.000 0.855 76 R HN 0.269 nan 8.270 nan 0.000 0.432 77 D N 0.159 120.569 120.400 0.016 0.000 2.264 77 D HA -0.135 4.505 4.640 0.000 0.000 0.208 77 D C 1.634 177.909 176.300 -0.042 0.000 0.966 77 D CA 0.964 54.958 54.000 -0.010 0.000 0.864 77 D CB 0.078 40.865 40.800 -0.022 0.000 0.933 77 D HN 0.295 nan 8.370 nan 0.000 0.499 78 E N -0.341 119.825 120.200 -0.057 0.000 2.075 78 E HA -0.007 4.343 4.350 0.000 0.000 0.190 78 E C 1.009 177.356 176.600 -0.423 0.000 0.969 78 E CA 0.701 56.938 56.400 -0.271 0.000 0.815 78 E CB -0.110 29.377 29.700 -0.356 0.000 0.776 78 E HN 0.201 nan 8.360 nan 0.000 0.457 79 F N 0.856 120.853 119.950 0.078 0.000 2.678 79 F HA 0.345 4.872 4.527 0.000 0.000 0.305 79 F C -0.132 175.771 175.800 0.171 0.000 1.090 79 F CA -0.155 57.932 58.000 0.146 0.000 1.272 79 F CB 0.104 39.256 39.000 0.253 0.000 1.060 79 F HN -0.154 nan 8.300 nan 0.000 0.576 80 E N 1.754 122.073 120.200 0.199 0.000 2.160 80 E HA -0.205 4.145 4.350 0.000 0.000 0.180 80 E C -2.277 174.399 176.600 0.127 0.000 1.452 80 E CA -0.338 56.135 56.400 0.122 0.000 0.683 80 E CB -1.102 28.648 29.700 0.084 0.000 1.072 80 E HN 0.241 nan 8.360 nan 0.000 0.332 81 P HA 0.034 nan 4.420 nan 0.000 0.276 81 P C 0.955 178.164 177.300 -0.151 0.000 1.252 81 P CA -0.137 62.808 63.100 -0.258 0.000 0.802 81 P CB 0.569 31.900 31.700 -0.614 0.000 1.035 82 I N -2.781 117.691 120.570 -0.164 0.000 2.876 82 I HA 0.299 4.469 4.170 0.000 0.000 0.264 82 I C 0.834 176.890 176.117 -0.102 0.000 1.204 82 I CA 0.363 61.611 61.300 -0.086 0.000 1.485 82 I CB -0.371 37.601 38.000 -0.047 0.000 1.103 82 I HN 0.324 nan 8.210 nan 0.000 0.446 83 G N 1.161 109.868 108.800 -0.155 0.000 2.649 83 G HA2 0.672 4.632 3.960 0.000 0.000 0.290 83 G HA3 0.672 4.632 3.960 0.000 0.000 0.290 83 G C -1.986 172.823 174.900 -0.153 0.000 1.426 83 G CA -0.613 44.412 45.100 -0.125 0.000 0.794 83 G HN 0.151 nan 8.290 nan 0.000 0.483 84 L N 0.150 121.305 121.223 -0.114 0.000 2.588 84 L HA 0.517 4.857 4.340 0.000 0.000 0.263 84 L C -1.570 175.240 176.870 -0.099 0.000 0.935 84 L CA -0.758 54.010 54.840 -0.120 0.000 0.891 84 L CB 2.021 44.013 42.059 -0.111 0.000 1.318 84 L HN 0.638 nan 8.230 nan 0.000 0.409 85 N N 1.183 119.805 118.700 -0.129 0.000 2.430 85 N HA 0.754 5.494 4.740 0.000 0.000 0.298 85 N C -1.176 174.231 175.510 -0.171 0.000 1.130 85 N CA -0.561 52.405 53.050 -0.141 0.000 0.894 85 N CB 2.040 40.407 38.487 -0.200 0.000 1.209 85 N HN 0.555 nan 8.380 nan 0.000 0.503 86 T N -0.976 113.513 114.554 -0.108 0.000 2.809 86 T HA 0.643 4.993 4.350 0.000 0.000 0.284 86 T C -0.998 173.669 174.700 -0.055 0.000 0.992 86 T CA -0.767 61.295 62.100 -0.062 0.000 0.957 86 T CB 0.627 69.505 68.868 0.018 0.000 0.942 86 T HN 0.323 nan 8.240 nan 0.000 0.439 87 L N 2.872 124.060 121.223 -0.058 0.000 2.408 87 L HA 0.672 5.012 4.340 0.000 0.000 0.268 87 L C -1.018 175.874 176.870 0.037 0.000 0.986 87 L CA -0.584 54.235 54.840 -0.035 0.000 0.820 87 L CB 2.068 44.024 42.059 -0.171 0.000 1.303 87 L HN 0.940 nan 8.230 nan 0.000 0.411 88 N N 3.329 122.027 118.700 -0.002 0.000 2.346 88 N HA 0.417 5.157 4.740 0.000 0.000 0.289 88 N C -1.713 173.741 175.510 -0.093 0.000 1.027 88 N CA -0.596 52.388 53.050 -0.110 0.000 0.864 88 N CB 1.187 39.636 38.487 -0.064 0.000 1.370 88 N HN 0.668 nan 8.380 nan 0.000 0.481 89 N N 2.564 121.161 118.700 -0.172 0.000 2.392 89 N HA 0.312 5.052 4.740 0.000 0.000 0.283 89 N C -1.332 174.106 175.510 -0.120 0.000 1.003 89 N CA -0.447 52.546 53.050 -0.094 0.000 0.892 89 N CB 1.225 39.689 38.487 -0.039 0.000 1.193 89 N HN 0.549 nan 8.380 nan 0.000 0.487 90 N N 1.098 119.772 118.700 -0.043 0.000 2.483 90 N HA 0.516 5.256 4.740 0.000 0.000 0.267 90 N C 0.052 175.623 175.510 0.101 0.000 0.998 90 N CA -0.362 52.682 53.050 -0.010 0.000 0.918 90 N CB 2.050 40.463 38.487 -0.124 0.000 1.215 90 N HN 0.775 nan 8.380 nan 0.000 0.500 91 G N 1.200 110.114 108.800 0.191 0.000 2.784 91 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 91 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 91 G C 0.556 175.591 174.900 0.225 0.000 1.156 91 G CA -0.345 44.913 45.100 0.264 0.000 0.757 91 G HN 0.600 nan 8.290 nan 0.000 0.642 92 E N 0.644 121.031 120.200 0.312 0.000 2.114 92 E HA -0.234 4.117 4.350 0.000 0.000 0.199 92 E C 1.889 178.567 176.600 0.130 0.000 1.008 92 E CA 1.536 58.075 56.400 0.231 0.000 0.810 92 E CB -0.092 29.768 29.700 0.267 0.000 0.739 92 E HN 0.379 nan 8.360 nan 0.000 0.456 93 K N -0.396 120.076 120.400 0.119 0.000 2.555 93 K HA 0.011 4.331 4.320 0.000 0.000 0.193 93 K C 1.219 177.865 176.600 0.075 0.000 1.032 93 K CA 0.782 57.120 56.287 0.085 0.000 1.004 93 K CB 0.394 32.939 32.500 0.076 0.000 0.804 93 K HN 0.214 nan 8.250 nan 0.000 0.496 94 A N -0.303 122.566 122.820 0.081 0.000 2.348 94 A HA 0.410 4.730 4.320 0.000 0.000 0.224 94 A C 1.196 178.812 177.584 0.053 0.000 1.227 94 A CA 0.629 52.706 52.037 0.066 0.000 0.885 94 A CB 0.246 19.286 19.000 0.068 0.000 0.933 94 A HN 0.281 nan 8.150 nan 0.000 0.506 95 G N -0.858 107.973 108.800 0.052 0.000 2.163 95 G HA2 -0.213 3.747 3.960 0.000 0.000 0.213 95 G HA3 -0.213 3.747 3.960 0.000 0.000 0.213 95 G C 0.086 175.003 174.900 0.028 0.000 0.991 95 G CA 0.176 45.302 45.100 0.044 0.000 0.653 95 G HN 0.736 nan 8.290 nan 0.000 0.518 96 Q N 0.472 120.265 119.800 -0.013 0.000 2.294 96 Q HA 0.702 5.042 4.340 0.000 0.000 0.257 96 Q C 0.950 176.760 176.000 -0.317 0.000 0.955 96 Q CA 0.344 56.072 55.803 -0.126 0.000 0.936 96 Q CB 1.080 29.711 28.738 -0.178 0.000 1.188 96 Q HN 0.126 nan 8.270 nan 0.000 0.420 97 S N 2.586 118.102 115.700 -0.306 0.000 2.564 97 S HA 0.195 4.665 4.470 0.000 0.000 0.231 97 S C -0.243 174.040 174.600 -0.529 0.000 1.067 97 S CA -0.129 57.869 58.200 -0.336 0.000 0.908 97 S CB 0.878 64.000 63.200 -0.130 0.000 0.809 97 S HN 0.499 nan 8.310 nan 0.000 0.491 98 V N 3.307 122.896 119.914 -0.541 0.000 2.347 98 V HA 0.413 4.533 4.120 0.000 0.000 0.280 98 V C -0.933 174.883 176.094 -0.464 0.000 1.021 98 V CA -0.494 61.462 62.300 -0.573 0.000 0.847 98 V CB 0.702 31.909 31.823 -1.027 0.000 0.990 98 V HN 0.359 nan 8.190 nan 0.000 0.444 99 F N 4.487 124.437 119.950 0.001 0.000 2.666 99 F HA 0.309 4.836 4.527 0.000 0.000 0.362 99 F C 0.690 176.571 175.800 0.136 0.000 1.190 99 F CA 0.102 58.152 58.000 0.084 0.000 1.328 99 F CB -0.601 38.444 39.000 0.075 0.000 1.682 99 F HN 0.562 nan 8.300 nan 0.000 0.623 100 H N -0.515 118.626 119.070 0.119 0.000 3.017 100 H HA 0.174 4.730 4.556 0.000 0.000 0.340 100 H C -0.867 174.633 175.328 0.286 0.000 1.014 100 H CA -1.251 54.876 56.048 0.132 0.000 1.341 100 H CB 0.853 30.802 29.762 0.311 0.000 1.739 100 H HN 0.180 nan 8.280 nan 0.000 0.506 101 Y N 7.245 127.723 120.300 0.296 0.000 2.865 101 Y HA -0.043 4.507 4.550 0.000 0.000 0.338 101 Y C -0.506 175.549 175.900 0.258 0.000 1.269 101 Y CA 0.797 58.973 58.100 0.127 0.000 1.585 101 Y CB -0.003 38.335 38.460 -0.203 0.000 1.224 101 Y HN 0.585 nan 8.280 nan 0.000 0.554 102 H N 5.345 124.029 119.070 -0.642 0.000 2.865 102 H HA 0.424 4.980 4.556 0.000 0.000 0.362 102 H C -1.777 173.184 175.328 -0.612 0.000 1.114 102 H CA -1.412 54.352 56.048 -0.473 0.000 1.208 102 H CB 1.208 30.848 29.762 -0.203 0.000 1.727 102 H HN 0.715 nan 8.280 nan 0.000 0.534 103 M N 2.815 122.254 119.600 -0.267 0.000 2.149 103 M HA 0.284 4.764 4.480 0.000 0.000 0.342 103 M C -1.468 174.764 176.300 -0.113 0.000 1.068 103 M CA -0.098 55.132 55.300 -0.118 0.000 0.991 103 M CB 0.688 33.409 32.600 0.202 0.000 1.596 103 M HN 0.674 nan 8.290 nan 0.000 0.439 104 H N 4.821 123.858 119.070 -0.055 0.000 2.548 104 H HA 0.518 5.074 4.556 0.000 0.000 0.331 104 H C -0.863 174.410 175.328 -0.091 0.000 1.093 104 H CA 0.329 56.362 56.048 -0.024 0.000 1.367 104 H CB 0.746 30.475 29.762 -0.055 0.000 1.455 104 H HN 0.649 nan 8.280 nan 0.000 0.519 105 I N 5.186 125.787 120.570 0.052 0.000 2.411 105 I HA 0.249 4.419 4.170 0.000 0.000 0.284 105 I C -0.608 175.474 176.117 -0.058 0.000 1.012 105 I CA -0.226 61.051 61.300 -0.038 0.000 1.119 105 I CB 0.915 38.885 38.000 -0.050 0.000 1.261 105 I HN 0.429 nan 8.210 nan 0.000 0.448 106 I N 8.653 129.107 120.570 -0.195 0.000 2.390 106 I HA 0.335 4.505 4.170 0.000 0.000 0.283 106 I C -2.251 173.746 176.117 -0.200 0.000 1.016 106 I CA -1.940 59.196 61.300 -0.273 0.000 1.151 106 I CB 1.557 39.237 38.000 -0.533 0.000 1.293 106 I HN 0.241 nan 8.210 nan 0.000 0.458 107 P HA 0.207 nan 4.420 nan 0.000 0.272 107 P C -0.914 176.192 177.300 -0.323 0.000 1.230 107 P CA -0.440 62.509 63.100 -0.251 0.000 0.788 107 P CB 0.939 32.485 31.700 -0.257 0.000 0.949 108 R N 1.661 121.900 120.500 -0.434 0.000 2.599 108 R HA 0.324 4.664 4.340 0.000 0.000 0.295 108 R C -0.105 175.884 176.300 -0.517 0.000 0.963 108 R CA -0.547 55.364 56.100 -0.315 0.000 0.883 108 R CB 1.013 31.236 30.300 -0.129 0.000 1.171 108 R HN 0.567 nan 8.270 nan 0.000 0.450 109 Y N -0.532 119.770 120.300 0.004 0.000 2.432 109 Y HA 0.307 4.857 4.550 0.000 0.000 0.252 109 Y C 1.455 177.358 175.900 0.005 0.000 1.097 109 Y CA 0.478 58.583 58.100 0.008 0.000 1.250 109 Y CB 1.134 39.600 38.460 0.011 0.000 1.245 109 Y HN 0.934 nan 8.280 nan 0.000 0.522 110 G N 0.423 109.293 108.800 0.117 0.000 2.317 110 G HA2 -0.164 3.796 3.960 0.000 0.000 0.196 110 G HA3 -0.164 3.796 3.960 0.000 0.000 0.196 110 G C -1.091 173.846 174.900 0.060 0.000 1.255 110 G CA -1.203 43.937 45.100 0.067 0.000 1.243 110 G HN -0.031 nan 8.290 nan 0.000 0.535 111 K N 1.316 121.743 120.400 0.045 0.000 2.489 111 K HA 0.435 4.755 4.320 0.000 0.000 0.278 111 K C 1.272 177.897 176.600 0.040 0.000 1.000 111 K CA 2.053 58.358 56.287 0.030 0.000 1.012 111 K CB 0.554 33.066 32.500 0.020 0.000 0.903 111 K HN 2.183 nan 8.250 nan 0.000 0.485 112 G N 1.973 110.792 108.800 0.031 0.000 2.279 112 G HA2 -0.235 3.725 3.960 0.000 0.000 0.223 112 G HA3 -0.235 3.725 3.960 0.000 0.000 0.223 112 G C -0.347 174.582 174.900 0.049 0.000 1.015 112 G CA -0.214 44.904 45.100 0.032 0.000 0.621 112 G HN 0.646 nan 8.290 nan 0.000 0.506 113 D N 0.918 121.362 120.400 0.073 0.000 2.571 113 D HA 0.342 4.982 4.640 0.000 0.000 0.231 113 D C 1.536 177.875 176.300 0.065 0.000 1.133 113 D CA 1.081 55.138 54.000 0.096 0.000 0.862 113 D CB 0.915 41.770 40.800 0.093 0.000 1.179 113 D HN 0.387 nan 8.370 nan 0.000 0.474 114 G N 1.467 110.316 108.800 0.083 0.000 2.985 114 G HA2 -0.009 3.951 3.960 0.000 0.000 0.209 114 G HA3 -0.009 3.951 3.960 0.000 0.000 0.209 114 G C 0.141 175.101 174.900 0.100 0.000 1.165 114 G CA -0.087 45.057 45.100 0.073 0.000 0.776 114 G HN 0.372 nan 8.290 nan 0.000 0.541 115 F N 0.717 120.632 119.950 -0.058 0.000 2.532 115 F HA 0.721 5.248 4.527 0.000 0.000 0.321 115 F C 0.082 175.846 175.800 -0.060 0.000 1.089 115 F CA -0.843 57.108 58.000 -0.082 0.000 0.926 115 F CB 2.084 41.000 39.000 -0.140 0.000 1.168 115 F HN 0.079 nan 8.300 nan 0.000 0.459 116 G N 2.461 110.556 108.800 -1.174 0.000 2.698 116 G HA2 0.686 4.646 3.960 0.000 0.000 0.293 116 G HA3 0.686 4.646 3.960 0.000 0.000 0.293 116 G C -2.381 171.944 174.900 -0.958 0.000 1.437 116 G CA -0.519 44.062 45.100 -0.865 0.000 0.852 116 G HN 0.982 nan 8.290 nan 0.000 0.499 117 A N 0.187 122.695 122.820 -0.520 0.000 2.343 117 A HA 0.732 5.052 4.320 0.000 0.000 0.316 117 A C -0.407 177.165 177.584 -0.020 0.000 1.104 117 A CA -0.548 51.353 52.037 -0.226 0.000 0.768 117 A CB 1.762 20.728 19.000 -0.057 0.000 1.213 117 A HN 1.202 nan 8.150 nan 0.000 0.456 118 V N 3.283 123.221 119.914 0.041 0.000 2.455 118 V HA 0.161 4.281 4.120 0.000 0.000 0.273 118 V C -0.415 175.809 176.094 0.217 0.000 1.045 118 V CA 0.126 62.474 62.300 0.081 0.000 0.976 118 V CB 0.457 32.301 31.823 0.035 0.000 0.993 118 V HN 0.827 nan 8.190 nan 0.000 0.475 119 W N 6.770 128.036 121.300 -0.057 0.000 2.516 119 W HA 0.442 5.102 4.660 0.000 0.000 0.293 119 W C -0.623 175.852 176.519 -0.073 0.000 1.006 119 W CA -0.943 56.370 57.345 -0.053 0.000 1.483 119 W CB 1.349 30.779 29.460 -0.050 0.000 1.316 119 W HN 0.495 nan 8.180 nan 0.000 0.411 120 K N 3.349 123.629 120.400 -0.200 0.000 2.263 120 K HA 0.338 4.658 4.320 0.000 0.000 0.272 120 K C 0.305 176.561 176.600 -0.573 0.000 1.033 120 K CA -0.296 55.829 56.287 -0.270 0.000 0.884 120 K CB 2.091 34.480 32.500 -0.186 0.000 1.107 120 K HN 0.020 nan 8.250 nan 0.000 0.460 121 T N 2.247 116.527 114.554 -0.457 0.000 2.904 121 T HA 0.151 4.501 4.350 0.000 0.000 0.290 121 T C 0.282 174.614 174.700 -0.612 0.000 1.018 121 T CA -0.255 61.577 62.100 -0.446 0.000 1.075 121 T CB 0.395 69.177 68.868 -0.144 0.000 0.986 121 T HN 0.507 nan 8.240 nan 0.000 0.523 122 H N 0.652 119.722 119.070 -0.000 0.000 2.651 122 H HA 0.387 4.943 4.556 0.000 0.000 0.241 122 H C 1.458 176.880 175.328 0.157 0.000 1.225 122 H CA -0.287 55.804 56.048 0.073 0.000 0.942 122 H CB -0.071 29.759 29.762 0.113 0.000 1.996 122 H HN 0.713 nan 8.280 nan 0.000 0.600 123 A N 0.674 123.587 122.820 0.154 0.000 1.917 123 A HA -0.191 4.129 4.320 0.000 0.000 0.219 123 A C 1.774 179.466 177.584 0.180 0.000 1.182 123 A CA 1.799 53.928 52.037 0.152 0.000 0.633 123 A CB -0.044 19.003 19.000 0.078 0.000 0.819 123 A HN 0.222 nan 8.150 nan 0.000 0.448 124 D N 0.154 120.632 120.400 0.130 0.000 2.348 124 D HA -0.058 4.582 4.640 0.000 0.000 0.216 124 D C 0.431 176.764 176.300 0.056 0.000 0.970 124 D CA 0.738 54.790 54.000 0.086 0.000 0.889 124 D CB -0.255 40.578 40.800 0.056 0.000 0.912 124 D HN 0.419 nan 8.370 nan 0.000 0.524 125 D N -0.567 119.873 120.400 0.068 0.000 2.340 125 D HA -0.016 4.624 4.640 0.000 0.000 0.220 125 D C -0.191 175.858 176.300 -0.418 0.000 1.039 125 D CA 0.314 54.203 54.000 -0.185 0.000 0.866 125 D CB 0.246 40.866 40.800 -0.300 0.000 0.913 125 D HN 0.276 nan 8.370 nan 0.000 0.523 126 Y N 0.117 120.427 120.300 0.016 0.000 2.492 126 Y HA 0.309 4.859 4.550 0.000 0.000 0.346 126 Y C 0.514 176.420 175.900 0.010 0.000 0.997 126 Y CA -1.131 56.975 58.100 0.010 0.000 1.025 126 Y CB 1.523 39.990 38.460 0.011 0.000 1.263 126 Y HN -0.475 nan 8.280 nan 0.000 0.454 127 K N 3.615 124.104 120.400 0.148 0.000 2.087 127 K HA 0.306 4.626 4.320 0.000 0.000 0.255 127 K C -1.927 174.730 176.600 0.095 0.000 0.988 127 K CA -2.196 54.145 56.287 0.090 0.000 0.915 127 K CB 1.110 33.641 32.500 0.052 0.000 1.043 127 K HN 0.309 nan 8.250 nan 0.000 0.457 128 P HA -0.157 nan 4.420 nan 0.000 0.219 128 P C 0.314 177.639 177.300 0.043 0.000 1.146 128 P CA 1.450 64.579 63.100 0.047 0.000 0.808 128 P CB 0.471 32.191 31.700 0.033 0.000 0.779 129 E N -0.061 120.164 120.200 0.043 0.000 2.152 129 E HA -0.122 4.228 4.350 0.000 0.000 0.192 129 E C 1.834 178.463 176.600 0.048 0.000 0.983 129 E CA 0.944 57.366 56.400 0.036 0.000 0.818 129 E CB -0.730 28.987 29.700 0.029 0.000 0.758 129 E HN 0.291 nan 8.360 nan 0.000 0.467 130 D N 0.011 120.455 120.400 0.074 0.000 2.117 130 D HA -0.124 4.516 4.640 0.000 0.000 0.197 130 D C 1.755 178.113 176.300 0.097 0.000 0.987 130 D CA 0.714 54.778 54.000 0.106 0.000 0.829 130 D CB -0.080 40.830 40.800 0.183 0.000 0.961 130 D HN 0.094 nan 8.370 nan 0.000 0.460 131 L N 0.817 122.084 121.223 0.074 0.000 2.046 131 L HA -0.166 4.174 4.340 0.000 0.000 0.208 131 L C 2.408 179.281 176.870 0.006 0.000 1.077 131 L CA 1.443 56.288 54.840 0.008 0.000 0.747 131 L CB -1.014 41.034 42.059 -0.018 0.000 0.896 131 L HN -0.048 nan 8.230 nan 0.000 0.432 132 Q N -0.562 119.248 119.800 0.016 0.000 2.084 132 Q HA -0.205 4.136 4.340 0.000 0.000 0.202 132 Q C 2.121 178.129 176.000 0.013 0.000 0.978 132 Q CA 1.805 57.615 55.803 0.012 0.000 0.844 132 Q CB -0.280 28.467 28.738 0.014 0.000 0.898 132 Q HN 0.510 nan 8.270 nan 0.000 0.426 133 N N -0.725 117.988 118.700 0.022 0.000 2.171 133 N HA -0.049 4.691 4.740 0.000 0.000 0.184 133 N C 1.435 176.957 175.510 0.020 0.000 1.021 133 N CA 1.192 54.255 53.050 0.021 0.000 0.854 133 N CB -0.068 38.435 38.487 0.027 0.000 0.994 133 N HN 0.293 nan 8.380 nan 0.000 0.426 134 I N 0.042 120.627 120.570 0.025 0.000 2.202 134 I HA -0.255 3.915 4.170 0.000 0.000 0.242 134 I C 2.292 178.411 176.117 0.004 0.000 1.091 134 I CA 1.297 62.609 61.300 0.020 0.000 1.368 134 I CB -0.442 37.571 38.000 0.022 0.000 1.058 134 I HN 0.272 nan 8.210 nan 0.000 0.410 135 S N -0.333 115.365 115.700 -0.003 0.000 2.399 135 S HA -0.154 4.316 4.470 0.000 0.000 0.231 135 S C 2.094 176.693 174.600 -0.001 0.000 1.022 135 S CA 1.475 59.671 58.200 -0.006 0.000 0.983 135 S CB -0.506 62.688 63.200 -0.010 0.000 0.803 135 S HN 0.308 nan 8.310 nan 0.000 0.480 136 S N 1.426 117.128 115.700 0.003 0.000 2.368 136 S HA -0.076 4.394 4.470 0.000 0.000 0.225 136 S C 2.164 176.765 174.600 0.003 0.000 1.030 136 S CA 1.267 59.469 58.200 0.003 0.000 0.999 136 S CB -0.704 62.499 63.200 0.005 0.000 0.844 136 S HN 0.703 nan 8.310 nan 0.000 0.459 137 S N 0.977 116.680 115.700 0.004 0.000 2.368 137 S HA -0.022 4.448 4.470 0.000 0.000 0.225 137 S C 1.758 176.358 174.600 0.001 0.000 1.030 137 S CA 0.993 59.195 58.200 0.003 0.000 0.999 137 S CB -0.390 62.813 63.200 0.006 0.000 0.844 137 S HN 0.468 nan 8.310 nan 0.000 0.459 138 I N 1.558 122.129 120.570 0.001 0.000 2.252 138 I HA -0.098 4.072 4.170 0.000 0.000 0.245 138 I C 2.793 178.910 176.117 0.000 0.000 1.102 138 I CA 0.998 62.298 61.300 0.001 0.000 1.385 138 I CB -0.531 37.469 38.000 0.001 0.000 1.064 138 I HN 0.349 nan 8.210 nan 0.000 0.414 139 A N 0.759 123.579 122.820 -0.000 0.000 1.940 139 A HA -0.254 4.066 4.320 0.000 0.000 0.219 139 A C 2.310 179.894 177.584 -0.001 0.000 1.176 139 A CA 1.733 53.769 52.037 -0.000 0.000 0.631 139 A CB -0.511 18.489 19.000 -0.001 0.000 0.814 139 A HN 0.328 nan 8.150 nan 0.000 0.446 140 K N -0.727 119.673 120.400 -0.001 0.000 2.147 140 K HA -0.100 4.220 4.320 0.000 0.000 0.205 140 K C 2.036 178.634 176.600 -0.002 0.000 1.049 140 K CA 1.281 57.568 56.287 -0.001 0.000 0.936 140 K CB -0.125 32.375 32.500 -0.001 0.000 0.722 140 K HN 0.451 nan 8.250 nan 0.000 0.446 141 R N 0.099 120.597 120.500 -0.003 0.000 2.276 141 R HA 0.026 4.366 4.340 0.000 0.000 0.203 141 R C 1.418 177.716 176.300 -0.002 0.000 1.017 141 R CA 0.570 56.667 56.100 -0.004 0.000 1.010 141 R CB 0.131 30.427 30.300 -0.006 0.000 0.900 141 R HN 0.140 nan 8.270 nan 0.000 0.469 142 L N -0.323 120.899 121.223 -0.001 0.000 2.766 142 L HA 0.317 4.657 4.340 0.000 0.000 0.242 142 L C 0.946 177.815 176.870 -0.001 0.000 1.136 142 L CA -0.492 54.348 54.840 -0.000 0.000 0.933 142 L CB 0.224 42.284 42.059 0.000 0.000 1.241 142 L HN 0.024 nan 8.230 nan 0.000 0.522 143 A N 0.000 122.819 122.820 -0.001 0.000 2.254 143 A HA 0.000 4.320 4.320 0.000 0.000 0.244 143 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 143 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486