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 1ibk_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.322 176.300 0.037 0.000 2.045 5 D CA 0.000 53.936 54.000 -0.107 0.000 0.868 5 D CB 0.000 40.610 40.800 -0.317 0.000 0.688 6 F N 1.922 121.871 119.950 -0.001 0.000 2.404 6 F HA 0.406 4.933 4.527 0.000 0.000 0.345 6 F C 0.913 176.714 175.800 0.002 0.000 1.110 6 F CA -0.800 57.200 58.000 -0.000 0.000 1.130 6 F CB 2.016 41.015 39.000 -0.001 0.000 1.129 6 F HN -0.114 nan 8.300 nan 0.000 0.500 7 E N 2.840 123.157 120.200 0.196 0.000 2.277 7 E HA 0.168 4.518 4.350 0.000 0.000 0.274 7 E C -1.157 175.480 176.600 0.062 0.000 1.022 7 E CA -0.545 55.913 56.400 0.097 0.000 0.853 7 E CB 1.259 30.995 29.700 0.061 0.000 1.086 7 E HN 0.608 nan 8.360 nan 0.000 0.397 8 E N 3.063 123.292 120.200 0.047 0.000 2.165 8 E HA 0.229 4.579 4.350 0.000 0.000 0.266 8 E C -1.329 175.282 176.600 0.018 0.000 0.889 8 E CA -0.606 55.812 56.400 0.030 0.000 0.756 8 E CB 1.283 31.007 29.700 0.041 0.000 1.131 8 E HN 0.240 nan 8.360 nan 0.000 0.411 9 K N 4.445 124.850 120.400 0.008 0.000 2.345 9 K HA 0.309 4.629 4.320 0.000 0.000 0.255 9 K C -0.837 175.769 176.600 0.011 0.000 0.934 9 K CA -0.739 55.552 56.287 0.006 0.000 0.801 9 K CB 1.185 33.684 32.500 -0.002 0.000 1.137 9 K HN 0.392 nan 8.250 nan 0.000 0.424 10 M N 8.095 127.703 119.600 0.015 0.000 2.152 10 M HA 0.115 4.595 4.480 0.000 0.000 0.354 10 M C 0.409 176.723 176.300 0.023 0.000 1.173 10 M CA -0.453 54.862 55.300 0.024 0.000 1.110 10 M CB 0.126 32.740 32.600 0.024 0.000 1.366 10 M HN 0.799 nan 8.290 nan 0.000 0.415 11 I N 4.014 124.597 120.570 0.022 0.000 2.077 11 I HA -0.240 3.930 4.170 0.000 0.000 0.231 11 I C 0.983 177.113 176.117 0.021 0.000 1.011 11 I CA 1.494 62.800 61.300 0.010 0.000 1.304 11 I CB -0.918 37.079 38.000 -0.005 0.000 1.019 11 I HN 0.594 nan 8.210 nan 0.000 0.388 12 L N -0.304 120.947 121.223 0.046 0.000 2.540 12 L HA 0.612 4.952 4.340 0.000 0.000 0.256 12 L C -0.770 176.163 176.870 0.105 0.000 1.001 12 L CA -1.127 53.749 54.840 0.060 0.000 0.843 12 L CB 1.590 43.675 42.059 0.044 0.000 1.436 12 L HN 0.331 nan 8.230 nan 0.000 0.410 13 I N 0.250 120.883 120.570 0.104 0.000 2.533 13 I HA 0.802 4.972 4.170 0.000 0.000 0.290 13 I C -0.551 175.659 176.117 0.156 0.000 1.056 13 I CA -0.673 60.711 61.300 0.140 0.000 1.057 13 I CB 2.248 40.317 38.000 0.114 0.000 1.240 13 I HN 0.951 nan 8.210 nan 0.000 0.423 14 R N 4.871 125.482 120.500 0.184 0.000 2.854 14 R HA 0.591 4.931 4.340 0.000 0.000 0.271 14 R C -0.102 176.277 176.300 0.132 0.000 0.996 14 R CA -1.024 55.164 56.100 0.148 0.000 0.961 14 R CB 2.109 32.485 30.300 0.125 0.000 1.182 14 R HN 0.707 nan 8.270 nan 0.000 0.479 15 R N 0.678 121.193 120.500 0.025 0.000 2.075 15 R HA -0.018 4.322 4.340 0.000 0.000 0.220 15 R C -0.269 175.896 176.300 -0.225 0.000 1.118 15 R CA 1.779 57.740 56.100 -0.231 0.000 0.986 15 R CB -0.321 29.856 30.300 -0.205 0.000 0.884 15 R HN 1.003 nan 8.270 nan 0.000 0.439 16 T N -0.847 113.676 114.554 -0.052 0.000 0.541 16 T HA -0.170 4.180 4.350 0.000 0.000 0.774 16 T C -0.753 173.934 174.700 -0.021 0.000 0.992 16 T CA 0.604 62.692 62.100 -0.020 0.000 4.077 16 T CB -0.388 68.477 68.868 -0.005 0.000 2.303 16 T HN 0.552 nan 8.240 nan 0.000 0.398 17 A N 4.226 127.008 122.820 -0.063 0.000 2.566 17 A HA 0.923 5.243 4.320 0.000 0.000 0.292 17 A C -0.217 177.258 177.584 -0.182 0.000 1.112 17 A CA -0.373 51.535 52.037 -0.215 0.000 0.707 17 A CB 1.922 20.688 19.000 -0.390 0.000 1.302 17 A HN 1.278 nan 8.150 nan 0.000 0.409 18 R N 1.829 122.189 120.500 -0.232 0.000 2.621 18 R HA 0.527 4.867 4.340 0.000 0.000 0.284 18 R C -1.613 174.586 176.300 -0.169 0.000 0.998 18 R CA -0.712 55.298 56.100 -0.150 0.000 0.895 18 R CB 1.228 31.467 30.300 -0.101 0.000 1.195 18 R HN 0.673 nan 8.270 nan 0.000 0.450 19 M N 2.902 122.431 119.600 -0.119 0.000 2.211 19 M HA 0.331 4.811 4.480 0.000 0.000 0.356 19 M C -0.309 175.944 176.300 -0.079 0.000 1.216 19 M CA 0.032 55.269 55.300 -0.104 0.000 1.134 19 M CB 1.051 33.606 32.600 -0.075 0.000 1.564 19 M HN 0.497 nan 8.290 nan 0.000 0.463 20 Q N 0.792 120.546 119.800 -0.076 0.000 2.377 20 Q HA 0.591 4.931 4.340 0.000 0.000 0.279 20 Q C -0.923 175.050 176.000 -0.044 0.000 1.049 20 Q CA -0.689 55.082 55.803 -0.053 0.000 0.825 20 Q CB 2.001 30.708 28.738 -0.051 0.000 1.401 20 Q HN 0.843 nan 8.270 nan 0.000 0.404 21 A N 0.281 123.082 122.820 -0.030 0.000 2.609 21 A HA 0.335 4.655 4.320 0.000 0.000 0.232 21 A C 1.293 178.863 177.584 -0.023 0.000 1.041 21 A CA 1.669 53.693 52.037 -0.023 0.000 0.753 21 A CB -0.556 18.434 19.000 -0.016 0.000 0.966 21 A HN 1.351 nan 8.150 nan 0.000 0.510 22 G N 0.540 109.329 108.800 -0.018 0.000 2.212 22 G HA2 0.254 4.214 3.960 0.000 0.000 0.266 22 G HA3 0.254 4.214 3.960 0.000 0.000 0.266 22 G C 1.466 176.354 174.900 -0.019 0.000 0.978 22 G CA 0.991 46.083 45.100 -0.014 0.000 0.632 22 G HN 3.115 nan 8.290 nan 0.000 0.537 23 G N -1.663 107.114 108.800 -0.037 0.000 2.356 23 G HA2 0.515 4.475 3.960 0.000 0.000 0.300 23 G HA3 0.515 4.475 3.960 0.000 0.000 0.300 23 G C -0.605 174.226 174.900 -0.115 0.000 1.331 23 G CA -0.169 44.898 45.100 -0.056 0.000 0.905 23 G HN 0.719 nan 8.290 nan 0.000 0.587 24 R N -0.209 120.181 120.500 -0.184 0.000 2.528 24 R HA 0.740 5.080 4.340 0.000 0.000 0.271 24 R C -0.185 175.807 176.300 -0.513 0.000 1.056 24 R CA -0.466 55.408 56.100 -0.377 0.000 1.117 24 R CB 1.007 30.996 30.300 -0.519 0.000 1.085 24 R HN 0.457 nan 8.270 nan 0.000 0.530 25 R N 1.998 122.138 120.500 -0.599 0.000 2.510 25 R HA 0.263 4.603 4.340 0.000 0.000 0.294 25 R C -1.088 174.933 176.300 -0.465 0.000 1.056 25 R CA -0.511 55.333 56.100 -0.427 0.000 0.918 25 R CB 1.167 31.374 30.300 -0.156 0.000 1.187 25 R HN 0.368 nan 8.270 nan 0.000 0.437 26 F N 1.327 121.233 119.950 -0.074 0.000 2.368 26 F HA 0.602 5.129 4.527 0.000 0.000 0.315 26 F C 0.685 176.400 175.800 -0.142 0.000 1.145 26 F CA -0.944 56.958 58.000 -0.164 0.000 1.095 26 F CB 0.677 39.503 39.000 -0.289 0.000 1.286 26 F HN 0.224 nan 8.300 nan 0.000 0.530 27 R N 0.664 121.144 120.500 -0.035 0.000 2.560 27 R HA 0.416 4.756 4.340 0.000 0.000 0.267 27 R C -2.231 174.005 176.300 -0.106 0.000 1.150 27 R CA -0.556 55.554 56.100 0.017 0.000 0.997 27 R CB 0.920 31.244 30.300 0.040 0.000 1.250 27 R HN 0.489 nan 8.270 nan 0.000 0.433 28 F N 1.232 121.212 119.950 0.051 0.000 2.377 28 F HA 0.688 5.215 4.527 0.000 0.000 0.328 28 F C 1.182 176.970 175.800 -0.020 0.000 1.094 28 F CA -0.307 57.710 58.000 0.028 0.000 1.093 28 F CB 1.927 40.934 39.000 0.012 0.000 1.214 28 F HN 0.561 nan 8.300 nan 0.000 0.518 29 G N -0.070 108.830 108.800 0.167 0.000 2.542 29 G HA2 0.727 4.687 3.960 0.000 0.000 0.311 29 G HA3 0.727 4.687 3.960 0.000 0.000 0.311 29 G C -1.959 172.970 174.900 0.049 0.000 1.298 29 G CA -0.938 44.142 45.100 -0.033 0.000 0.973 29 G HN 0.882 nan 8.290 nan 0.000 0.487 30 A N 1.715 124.488 122.820 -0.080 0.000 2.422 30 A HA 0.753 5.073 4.320 0.000 0.000 0.302 30 A C -0.956 176.750 177.584 0.204 0.000 1.041 30 A CA -0.534 51.558 52.037 0.091 0.000 0.708 30 A CB 1.484 20.513 19.000 0.049 0.000 1.257 30 A HN 0.688 nan 8.150 nan 0.000 0.414 31 L N 2.556 123.946 121.223 0.279 0.000 2.295 31 L HA 0.657 4.997 4.340 0.000 0.000 0.285 31 L C -1.020 175.933 176.870 0.138 0.000 1.035 31 L CA -0.688 54.320 54.840 0.280 0.000 0.806 31 L CB 1.668 43.811 42.059 0.139 0.000 1.214 31 L HN 0.503 nan 8.230 nan 0.000 0.426 32 V N 4.478 124.469 119.914 0.128 0.000 2.638 32 V HA 0.396 4.516 4.120 0.000 0.000 0.306 32 V C -0.473 175.646 176.094 0.041 0.000 1.052 32 V CA -0.598 61.746 62.300 0.074 0.000 0.885 32 V CB 2.571 34.442 31.823 0.080 0.000 0.999 32 V HN 0.380 nan 8.190 nan 0.000 0.424 33 V N 5.571 125.490 119.914 0.007 0.000 2.378 33 V HA 0.466 4.586 4.120 0.000 0.000 0.288 33 V C -0.250 175.815 176.094 -0.048 0.000 1.016 33 V CA -0.580 61.704 62.300 -0.027 0.000 0.840 33 V CB 1.794 33.597 31.823 -0.033 0.000 0.994 33 V HN 0.571 nan 8.190 nan 0.000 0.431 34 V N 4.665 124.519 119.914 -0.100 0.000 2.398 34 V HA 0.893 5.013 4.120 0.000 0.000 0.286 34 V C 0.651 176.571 176.094 -0.290 0.000 1.026 34 V CA 0.197 62.397 62.300 -0.167 0.000 0.868 34 V CB 1.528 33.225 31.823 -0.209 0.000 0.982 34 V HN 0.976 nan 8.190 nan 0.000 0.443 35 G N 2.819 111.491 108.800 -0.213 0.000 2.798 35 G HA2 0.602 4.562 3.960 0.000 0.000 0.286 35 G HA3 0.602 4.562 3.960 0.000 0.000 0.286 35 G C -0.438 174.448 174.900 -0.024 0.000 1.389 35 G CA -0.006 44.980 45.100 -0.190 0.000 0.894 35 G HN 0.608 nan 8.290 nan 0.000 0.488 36 D N -1.691 118.751 120.400 0.070 0.000 2.539 36 D HA 0.051 4.691 4.640 0.000 0.000 0.232 36 D C 1.079 177.442 176.300 0.105 0.000 1.256 36 D CA -0.378 53.750 54.000 0.214 0.000 0.810 36 D CB 0.224 41.245 40.800 0.367 0.000 1.090 36 D HN 0.330 nan 8.370 nan 0.000 0.519 37 R N -0.512 120.020 120.500 0.053 0.000 4.024 37 R HA -0.220 4.120 4.340 0.000 0.000 0.391 37 R C 0.296 176.615 176.300 0.032 0.000 1.157 37 R CA 1.172 57.291 56.100 0.033 0.000 1.215 37 R CB -2.281 28.039 30.300 0.033 0.000 1.738 37 R HN 0.343 nan 8.270 nan 0.000 0.566 38 Q N 0.030 119.859 119.800 0.048 0.000 2.182 38 Q HA 0.393 4.733 4.340 0.000 0.000 0.270 38 Q C 0.724 176.745 176.000 0.035 0.000 0.861 38 Q CA 0.804 56.631 55.803 0.040 0.000 1.098 38 Q CB 0.704 29.472 28.738 0.050 0.000 1.188 38 Q HN 0.460 nan 8.270 nan 0.000 0.464 39 G N 0.992 109.805 108.800 0.021 0.000 2.136 39 G HA2 -0.288 3.672 3.960 0.000 0.000 0.242 39 G HA3 -0.288 3.672 3.960 0.000 0.000 0.242 39 G C -0.161 174.748 174.900 0.014 0.000 0.989 39 G CA -0.088 45.018 45.100 0.011 0.000 0.682 39 G HN 0.289 nan 8.290 nan 0.000 0.522 40 R N -0.163 120.351 120.500 0.022 0.000 2.412 40 R HA 0.555 4.895 4.340 0.000 0.000 0.304 40 R C -0.558 175.686 176.300 -0.092 0.000 1.066 40 R CA -0.590 55.517 56.100 0.012 0.000 0.923 40 R CB 2.204 32.583 30.300 0.130 0.000 1.156 40 R HN 0.131 nan 8.270 nan 0.000 0.513 41 V N 0.990 120.838 119.914 -0.111 0.000 2.715 41 V HA 0.821 4.941 4.120 0.000 0.000 0.310 41 V C 0.386 176.379 176.094 -0.168 0.000 1.054 41 V CA -0.932 61.276 62.300 -0.154 0.000 0.928 41 V CB 2.153 33.922 31.823 -0.091 0.000 1.007 41 V HN 0.855 nan 8.190 nan 0.000 0.437 42 G N 2.542 111.221 108.800 -0.203 0.000 2.662 42 G HA2 0.681 4.641 3.960 0.000 0.000 0.302 42 G HA3 0.681 4.641 3.960 0.000 0.000 0.302 42 G C -1.831 173.019 174.900 -0.083 0.000 1.389 42 G CA -0.520 44.490 45.100 -0.150 0.000 0.998 42 G HN 0.683 nan 8.290 nan 0.000 0.502 43 L N 2.001 123.213 121.223 -0.019 0.000 2.381 43 L HA 0.836 5.176 4.340 0.000 0.000 0.274 43 L C 0.009 176.943 176.870 0.107 0.000 0.988 43 L CA -0.732 54.127 54.840 0.032 0.000 0.824 43 L CB 1.899 43.977 42.059 0.032 0.000 1.263 43 L HN 0.717 nan 8.230 nan 0.000 0.410 44 G N 3.127 112.018 108.800 0.151 0.000 2.617 44 G HA2 0.490 4.450 3.960 0.000 0.000 0.306 44 G HA3 0.490 4.450 3.960 0.000 0.000 0.306 44 G C -2.072 173.028 174.900 0.333 0.000 1.360 44 G CA -0.341 44.910 45.100 0.253 0.000 0.983 44 G HN 0.377 nan 8.290 nan 0.000 0.496 45 F N 2.639 122.678 119.950 0.149 0.000 2.375 45 F HA 0.723 5.250 4.527 0.000 0.000 0.361 45 F C 0.328 176.218 175.800 0.149 0.000 1.117 45 F CA -1.143 56.928 58.000 0.119 0.000 1.037 45 F CB 1.665 40.728 39.000 0.105 0.000 1.192 45 F HN 0.593 nan 8.300 nan 0.000 0.452 46 G N 4.903 113.572 108.800 -0.218 0.000 2.542 46 G HA2 0.641 4.601 3.960 0.000 0.000 0.311 46 G HA3 0.641 4.601 3.960 0.000 0.000 0.311 46 G C -1.723 172.997 174.900 -0.300 0.000 1.298 46 G CA -0.913 44.144 45.100 -0.071 0.000 0.973 46 G HN 0.493 nan 8.290 nan 0.000 0.487 47 K N -0.131 120.162 120.400 -0.178 0.000 2.385 47 K HA 0.917 5.237 4.320 0.000 0.000 0.248 47 K C -0.414 176.188 176.600 0.003 0.000 0.955 47 K CA -0.562 55.650 56.287 -0.124 0.000 0.816 47 K CB 2.703 35.118 32.500 -0.141 0.000 1.250 47 K HN 1.024 nan 8.250 nan 0.000 0.434 48 A N 0.919 123.773 122.820 0.056 0.000 2.569 48 A HA 0.432 4.752 4.320 0.000 0.000 0.292 48 A C -2.353 175.322 177.584 0.152 0.000 1.032 48 A CA -1.126 50.956 52.037 0.076 0.000 0.669 48 A CB 0.315 19.338 19.000 0.039 0.000 1.290 48 A HN 0.488 nan 8.150 nan 0.000 0.422 49 P HA -0.197 nan 4.420 nan 0.000 0.220 49 P C 0.200 177.649 177.300 0.248 0.000 1.155 49 P CA 1.665 64.875 63.100 0.184 0.000 0.880 49 P CB 0.138 31.901 31.700 0.105 0.000 0.790 50 E N -1.643 118.615 120.200 0.096 0.000 2.234 50 E HA 0.229 4.579 4.350 0.000 0.000 0.266 50 E C 1.145 177.616 176.600 -0.215 0.000 0.877 50 E CA -0.814 55.532 56.400 -0.090 0.000 0.758 50 E CB 2.303 31.952 29.700 -0.084 0.000 1.170 50 E HN -0.327 nan 8.360 nan 0.000 0.415 51 V N 3.557 123.113 119.914 -0.596 0.000 2.230 51 V HA -0.317 3.803 4.120 0.000 0.000 0.256 51 V C -0.976 175.007 176.094 -0.185 0.000 1.064 51 V CA 2.405 64.445 62.300 -0.435 0.000 1.050 51 V CB -1.579 29.936 31.823 -0.514 0.000 0.666 51 V HN 0.698 nan 8.190 nan 0.000 0.457 52 P HA -0.247 nan 4.420 nan 0.000 0.219 52 P C 1.966 179.223 177.300 -0.072 0.000 1.159 52 P CA 1.915 64.955 63.100 -0.101 0.000 0.944 52 P CB -0.203 31.438 31.700 -0.098 0.000 0.792 53 L N -1.648 119.534 121.223 -0.068 0.000 2.021 53 L HA -0.295 4.045 4.340 0.000 0.000 0.215 53 L C 2.498 179.345 176.870 -0.039 0.000 1.074 53 L CA 1.978 56.787 54.840 -0.052 0.000 0.760 53 L CB -1.239 40.797 42.059 -0.039 0.000 0.889 53 L HN -0.000 nan 8.230 nan 0.000 0.433 54 A N -0.420 122.384 122.820 -0.026 0.000 1.883 54 A HA -0.171 4.149 4.320 0.000 0.000 0.217 54 A C 2.287 179.866 177.584 -0.009 0.000 1.186 54 A CA 2.050 54.081 52.037 -0.010 0.000 0.624 54 A CB -0.913 18.095 19.000 0.013 0.000 0.822 54 A HN 0.226 nan 8.150 nan 0.000 0.444 55 V N -0.454 119.451 119.914 -0.015 0.000 2.287 55 V HA -0.301 3.819 4.120 0.000 0.000 0.248 55 V C 2.718 178.817 176.094 0.009 0.000 1.053 55 V CA 2.341 64.642 62.300 0.002 0.000 1.027 55 V CB -0.976 30.840 31.823 -0.010 0.000 0.646 55 V HN 0.567 nan 8.190 nan 0.000 0.447 56 Q N 0.383 120.176 119.800 -0.013 0.000 2.050 56 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 56 Q C 2.303 178.290 176.000 -0.022 0.000 0.980 56 Q CA 1.941 57.736 55.803 -0.014 0.000 0.840 56 Q CB -0.499 28.215 28.738 -0.040 0.000 0.898 56 Q HN 0.606 nan 8.270 nan 0.000 0.424 57 K N -0.788 119.575 120.400 -0.063 0.000 2.152 57 K HA -0.163 4.157 4.320 0.000 0.000 0.206 57 K C 1.784 178.376 176.600 -0.013 0.000 1.048 57 K CA 1.103 57.304 56.287 -0.143 0.000 0.933 57 K CB -0.179 32.278 32.500 -0.071 0.000 0.721 57 K HN 0.239 nan 8.250 nan 0.000 0.447 58 A N 0.722 123.597 122.820 0.091 0.000 1.845 58 A HA -0.102 4.218 4.320 0.000 0.000 0.215 58 A C 2.387 180.071 177.584 0.167 0.000 1.195 58 A CA 1.992 54.136 52.037 0.178 0.000 0.616 58 A CB -1.458 17.606 19.000 0.107 0.000 0.832 58 A HN 0.511 nan 8.150 nan 0.000 0.443 59 G N -1.778 107.083 108.800 0.101 0.000 2.469 59 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 59 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 59 G C 1.534 176.490 174.900 0.094 0.000 1.150 59 G CA 1.411 46.563 45.100 0.086 0.000 0.763 59 G HN 0.609 nan 8.290 nan 0.000 0.561 60 Y N 0.632 120.892 120.300 -0.067 0.000 2.053 60 Y HA -0.256 4.294 4.550 0.000 0.000 0.277 60 Y C 2.667 178.524 175.900 -0.072 0.000 1.159 60 Y CA 1.938 59.961 58.100 -0.128 0.000 1.125 60 Y CB -0.465 37.811 38.460 -0.306 0.000 0.969 60 Y HN 0.249 nan 8.280 nan 0.000 0.492 61 Y N -0.118 120.268 120.300 0.143 0.000 2.181 61 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 61 Y C 2.711 178.598 175.900 -0.022 0.000 1.146 61 Y CA 1.034 59.158 58.100 0.041 0.000 1.164 61 Y CB -1.403 37.143 38.460 0.142 0.000 0.982 61 Y HN 0.270 nan 8.280 nan 0.000 0.515 62 A N 0.191 123.113 122.820 0.170 0.000 1.892 62 A HA -0.281 4.039 4.320 0.000 0.000 0.218 62 A C 2.295 179.862 177.584 -0.028 0.000 1.188 62 A CA 2.077 54.154 52.037 0.067 0.000 0.631 62 A CB -0.789 18.238 19.000 0.045 0.000 0.822 62 A HN 0.412 nan 8.150 nan 0.000 0.447 63 R N -0.438 120.031 120.500 -0.051 0.000 2.200 63 R HA -0.061 4.279 4.340 0.000 0.000 0.234 63 R C 1.425 177.690 176.300 -0.057 0.000 1.127 63 R CA 1.284 57.350 56.100 -0.057 0.000 0.989 63 R CB -0.081 30.214 30.300 -0.008 0.000 0.869 63 R HN 0.535 nan 8.270 nan 0.000 0.459 64 R N -0.929 119.518 120.500 -0.088 0.000 2.427 64 R HA 0.118 4.458 4.340 0.000 0.000 0.262 64 R C -0.138 176.153 176.300 -0.014 0.000 0.943 64 R CA -0.023 56.037 56.100 -0.066 0.000 1.081 64 R CB 0.193 30.416 30.300 -0.128 0.000 1.166 64 R HN -0.011 nan 8.270 nan 0.000 0.534 65 N N 1.043 119.737 118.700 -0.011 0.000 2.752 65 N HA 0.142 4.882 4.740 0.000 0.000 0.260 65 N C -0.789 174.704 175.510 -0.029 0.000 1.562 65 N CA -0.140 52.908 53.050 -0.003 0.000 0.788 65 N CB 0.525 39.027 38.487 0.025 0.000 1.192 65 N HN -0.124 nan 8.380 nan 0.000 0.503 66 M N 0.512 120.092 119.600 -0.033 0.000 2.471 66 M HA 0.573 5.053 4.480 0.000 0.000 0.309 66 M C -0.326 175.956 176.300 -0.029 0.000 1.186 66 M CA -1.071 54.197 55.300 -0.053 0.000 1.008 66 M CB 1.373 33.948 32.600 -0.042 0.000 1.551 66 M HN -0.076 nan 8.290 nan 0.000 0.477 67 V N 0.764 120.657 119.914 -0.035 0.000 2.808 67 V HA 0.302 4.422 4.120 0.000 0.000 0.308 67 V C -0.899 175.186 176.094 -0.015 0.000 1.099 67 V CA -0.808 61.481 62.300 -0.019 0.000 0.920 67 V CB 2.308 34.119 31.823 -0.021 0.000 1.014 67 V HN 0.719 nan 8.190 nan 0.000 0.425 68 E N 2.621 122.819 120.200 -0.003 0.000 1.993 68 E HA 0.379 4.729 4.350 0.000 0.000 0.271 68 E C -0.520 176.077 176.600 -0.006 0.000 1.008 68 E CA -0.148 56.253 56.400 0.001 0.000 0.814 68 E CB 1.156 30.862 29.700 0.010 0.000 1.098 68 E HN 0.470 nan 8.360 nan 0.000 0.407 69 V N 5.383 125.290 119.914 -0.012 0.000 2.439 69 V HA 0.138 4.258 4.120 0.000 0.000 0.271 69 V C -1.829 174.251 176.094 -0.023 0.000 1.040 69 V CA -1.503 60.784 62.300 -0.021 0.000 1.002 69 V CB 0.779 32.587 31.823 -0.025 0.000 1.000 69 V HN 0.525 nan 8.190 nan 0.000 0.477 70 P HA 0.085 nan 4.420 nan 0.000 0.251 70 P C 0.183 177.458 177.300 -0.041 0.000 1.624 70 P CA 0.021 63.099 63.100 -0.036 0.000 0.907 70 P CB -0.331 31.338 31.700 -0.051 0.000 1.867 71 L N 0.730 121.936 121.223 -0.029 0.000 2.891 71 L HA -0.121 4.219 4.340 0.000 0.000 0.290 71 L C 1.015 177.871 176.870 -0.024 0.000 1.093 71 L CA 0.625 55.449 54.840 -0.026 0.000 1.108 71 L CB -0.692 41.358 42.059 -0.015 0.000 1.488 71 L HN 0.177 nan 8.230 nan 0.000 0.447 72 Q N 4.974 124.755 119.800 -0.032 0.000 2.844 72 Q HA 0.081 4.421 4.340 0.000 0.000 0.235 72 Q C -0.045 175.943 176.000 -0.019 0.000 1.336 72 Q CA -0.113 55.675 55.803 -0.025 0.000 1.026 72 Q CB -0.028 28.692 28.738 -0.030 0.000 1.513 72 Q HN 0.613 nan 8.270 nan 0.000 0.577 73 N N 0.999 119.691 118.700 -0.013 0.000 2.471 73 N HA -0.239 4.501 4.740 0.000 0.000 0.286 73 N C 0.733 176.237 175.510 -0.010 0.000 1.327 73 N CA 0.052 53.097 53.050 -0.009 0.000 0.657 73 N CB -0.487 37.995 38.487 -0.007 0.000 0.901 73 N HN 0.868 nan 8.380 nan 0.000 0.531 74 G N 1.229 110.023 108.800 -0.009 0.000 2.542 74 G HA2 -0.413 3.547 3.960 0.000 0.000 0.251 74 G HA3 -0.413 3.547 3.960 0.000 0.000 0.251 74 G C 0.479 175.371 174.900 -0.014 0.000 1.016 74 G CA 1.592 46.687 45.100 -0.009 0.000 0.646 74 G HN 0.835 nan 8.290 nan 0.000 0.553 75 T N -0.341 114.202 114.554 -0.018 0.000 2.870 75 T HA 0.696 5.046 4.350 0.000 0.000 0.277 75 T C 0.368 175.045 174.700 -0.038 0.000 1.000 75 T CA -0.565 61.521 62.100 -0.023 0.000 0.982 75 T CB 0.971 69.828 68.868 -0.019 0.000 1.249 75 T HN 0.288 nan 8.240 nan 0.000 0.589 76 I N 2.802 123.342 120.570 -0.050 0.000 2.577 76 I HA 0.292 4.463 4.170 0.000 0.000 0.300 76 I C -1.172 174.874 176.117 -0.118 0.000 0.990 76 I CA -2.472 58.776 61.300 -0.087 0.000 1.283 76 I CB 2.007 39.955 38.000 -0.087 0.000 1.411 76 I HN 0.575 nan 8.210 nan 0.000 0.515 77 P HA -0.157 nan 4.420 nan 0.000 0.199 77 P C -0.036 177.156 177.300 -0.180 0.000 1.085 77 P CA 1.649 64.625 63.100 -0.207 0.000 0.924 77 P CB -0.183 31.326 31.700 -0.319 0.000 0.736 78 H N -1.030 118.041 119.070 0.003 0.000 3.209 78 H HA 0.602 5.158 4.556 0.000 0.000 0.225 78 H C -0.104 175.225 175.328 0.003 0.000 1.599 78 H CA -0.858 55.192 56.048 0.003 0.000 1.691 78 H CB -0.628 29.136 29.762 0.003 0.000 1.473 78 H HN 0.024 nan 8.280 nan 0.000 0.981 79 E N -0.040 120.367 120.200 0.345 0.000 2.227 79 E HA 0.545 4.895 4.350 0.000 0.000 0.268 79 E C -1.053 175.700 176.600 0.255 0.000 0.907 79 E CA -0.913 55.614 56.400 0.212 0.000 0.786 79 E CB 1.777 31.537 29.700 0.100 0.000 1.191 79 E HN 0.610 nan 8.360 nan 0.000 0.411 80 I N -1.884 118.782 120.570 0.160 0.000 3.074 80 I HA 0.628 4.798 4.170 0.000 0.000 0.310 80 I C -0.800 175.355 176.117 0.063 0.000 1.153 80 I CA -1.186 60.179 61.300 0.109 0.000 0.993 80 I CB 2.030 40.110 38.000 0.133 0.000 1.237 80 I HN 0.601 nan 8.210 nan 0.000 0.443 81 E N 1.788 122.014 120.200 0.044 0.000 2.265 81 E HA 0.711 5.061 4.350 0.000 0.000 0.262 81 E C -2.033 174.591 176.600 0.039 0.000 0.889 81 E CA -0.506 55.916 56.400 0.036 0.000 0.789 81 E CB 2.158 31.874 29.700 0.026 0.000 1.221 81 E HN 0.558 nan 8.360 nan 0.000 0.414 82 V N 4.080 124.023 119.914 0.048 0.000 2.604 82 V HA 0.345 4.465 4.120 0.000 0.000 0.305 82 V C -0.587 175.555 176.094 0.080 0.000 1.043 82 V CA -0.663 61.674 62.300 0.062 0.000 0.888 82 V CB 2.033 33.897 31.823 0.069 0.000 0.995 82 V HN 0.676 nan 8.190 nan 0.000 0.429 83 E N 3.482 123.735 120.200 0.089 0.000 2.166 83 E HA 0.402 4.752 4.350 0.000 0.000 0.275 83 E C -1.504 175.201 176.600 0.175 0.000 0.941 83 E CA -0.483 55.978 56.400 0.103 0.000 0.784 83 E CB 2.273 32.005 29.700 0.052 0.000 1.115 83 E HN 0.516 nan 8.360 nan 0.000 0.399 84 F N 3.163 123.124 119.950 0.019 0.000 2.451 84 F HA 0.377 4.904 4.527 0.000 0.000 0.367 84 F C 0.633 176.446 175.800 0.022 0.000 1.100 84 F CA 0.255 58.271 58.000 0.027 0.000 1.171 84 F CB 0.265 39.302 39.000 0.062 0.000 1.405 84 F HN 0.738 nan 8.300 nan 0.000 0.482 85 G N 3.092 111.759 108.800 -0.222 0.000 2.543 85 G HA2 -0.328 3.632 3.960 0.000 0.000 0.286 85 G HA3 -0.328 3.632 3.960 0.000 0.000 0.286 85 G C 0.997 175.869 174.900 -0.047 0.000 1.153 85 G CA 0.290 45.279 45.100 -0.186 0.000 0.968 85 G HN 1.260 nan 8.290 nan 0.000 0.544 86 A N -0.097 122.717 122.820 -0.009 0.000 2.169 86 A HA 0.595 4.915 4.320 0.000 0.000 0.212 86 A C 1.514 179.124 177.584 0.043 0.000 1.153 86 A CA 1.819 53.864 52.037 0.013 0.000 0.756 86 A CB -0.175 18.831 19.000 0.010 0.000 0.813 86 A HN 1.392 nan 8.150 nan 0.000 0.471 87 S N 0.387 116.141 115.700 0.090 0.000 2.523 87 S HA 0.430 4.900 4.470 0.000 0.000 0.275 87 S C -0.158 174.503 174.600 0.102 0.000 1.281 87 S CA -0.352 57.911 58.200 0.104 0.000 1.050 87 S CB 1.034 64.326 63.200 0.154 0.000 0.937 87 S HN 0.447 nan 8.310 nan 0.000 0.492 88 K N 2.901 123.340 120.400 0.065 0.000 2.507 88 K HA 0.484 4.804 4.320 0.000 0.000 0.252 88 K C -1.627 174.997 176.600 0.041 0.000 0.943 88 K CA -0.603 55.718 56.287 0.055 0.000 0.808 88 K CB 0.850 33.373 32.500 0.038 0.000 1.142 88 K HN 0.408 nan 8.250 nan 0.000 0.426 89 I N 5.139 125.733 120.570 0.041 0.000 2.433 89 I HA 0.383 4.553 4.170 0.000 0.000 0.292 89 I C -1.139 174.994 176.117 0.026 0.000 1.001 89 I CA -1.027 60.288 61.300 0.026 0.000 1.119 89 I CB 1.905 39.914 38.000 0.016 0.000 1.289 89 I HN 0.379 nan 8.210 nan 0.000 0.438 90 V N 7.812 127.738 119.914 0.020 0.000 2.495 90 V HA 0.526 4.646 4.120 0.000 0.000 0.298 90 V C -0.223 175.882 176.094 0.020 0.000 1.031 90 V CA -0.692 61.621 62.300 0.022 0.000 0.871 90 V CB 1.948 33.783 31.823 0.019 0.000 0.988 90 V HN 0.446 nan 8.190 nan 0.000 0.432 91 L N 4.463 125.702 121.223 0.027 0.000 2.356 91 L HA 0.654 4.994 4.340 0.000 0.000 0.277 91 L C -0.398 176.491 176.870 0.031 0.000 0.996 91 L CA -0.538 54.316 54.840 0.023 0.000 0.822 91 L CB 1.951 44.023 42.059 0.021 0.000 1.256 91 L HN 0.568 nan 8.230 nan 0.000 0.413 92 K N 5.204 125.617 120.400 0.021 0.000 2.376 92 K HA 0.490 4.810 4.320 0.000 0.000 0.257 92 K C -2.612 173.996 176.600 0.013 0.000 0.939 92 K CA -1.787 54.514 56.287 0.024 0.000 0.809 92 K CB 2.514 35.026 32.500 0.019 0.000 1.121 92 K HN 0.200 nan 8.250 nan 0.000 0.425 93 P HA 0.066 nan 4.420 nan 0.000 0.271 93 P C -1.086 176.215 177.300 0.002 0.000 1.226 93 P CA -0.085 63.014 63.100 -0.000 0.000 0.765 93 P CB 1.348 33.045 31.700 -0.004 0.000 0.835 94 A N 3.664 126.483 122.820 -0.002 0.000 2.261 94 A HA 0.781 5.102 4.320 0.000 0.000 0.323 94 A C -0.039 177.544 177.584 -0.002 0.000 1.107 94 A CA -0.556 51.481 52.037 -0.000 0.000 0.883 94 A CB 0.898 19.897 19.000 -0.001 0.000 1.251 94 A HN 0.597 nan 8.150 nan 0.000 0.502 95 A N -0.026 122.794 122.820 -0.001 0.000 2.269 95 A HA 0.798 5.118 4.320 0.000 0.000 0.327 95 A C -2.717 174.866 177.584 -0.001 0.000 1.112 95 A CA -1.982 50.054 52.037 -0.001 0.000 0.865 95 A CB -0.041 18.959 19.000 0.001 0.000 1.227 95 A HN 0.536 nan 8.150 nan 0.000 0.498 96 P HA 0.238 nan 4.420 nan 0.000 0.262 96 P C 0.853 178.152 177.300 -0.001 0.000 1.182 96 P CA 2.317 65.416 63.100 -0.001 0.000 0.761 96 P CB 0.505 32.205 31.700 -0.001 0.000 0.795 97 G N 2.047 110.847 108.800 -0.001 0.000 2.175 97 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 97 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 97 G C 1.107 176.007 174.900 -0.001 0.000 0.982 97 G CA 0.543 45.642 45.100 -0.001 0.000 0.641 97 G HN 0.468 nan 8.290 nan 0.000 0.527 98 T N 0.189 114.743 114.554 -0.001 0.000 2.894 98 T HA 0.434 4.784 4.350 0.000 0.000 0.258 98 T C 1.833 176.533 174.700 -0.001 0.000 1.043 98 T CA 2.195 64.295 62.100 -0.001 0.000 1.141 98 T CB -0.302 68.565 68.868 -0.001 0.000 0.873 98 T HN 2.210 nan 8.240 nan 0.000 0.449 99 G N 0.473 109.272 108.800 -0.002 0.000 2.698 99 G HA2 -0.166 3.794 3.960 0.000 0.000 0.225 99 G HA3 -0.166 3.794 3.960 0.000 0.000 0.225 99 G C -0.521 174.377 174.900 -0.003 0.000 1.345 99 G CA -0.581 44.517 45.100 -0.002 0.000 0.871 99 G HN 0.521 nan 8.290 nan 0.000 0.540 100 V N 0.277 120.188 119.914 -0.004 0.000 2.247 100 V HA 0.442 4.562 4.120 0.000 0.000 0.262 100 V C 0.469 176.560 176.094 -0.005 0.000 1.096 100 V CA -0.497 61.800 62.300 -0.005 0.000 0.895 100 V CB 0.648 32.467 31.823 -0.007 0.000 1.141 100 V HN 0.576 nan 8.190 nan 0.000 0.478 101 I N 4.634 125.201 120.570 -0.004 0.000 2.389 101 I HA 0.602 4.772 4.170 0.000 0.000 0.295 101 I C 0.627 176.742 176.117 -0.004 0.000 1.117 101 I CA 0.734 62.032 61.300 -0.003 0.000 1.317 101 I CB 0.270 38.269 38.000 -0.001 0.000 1.431 101 I HN 0.774 nan 8.210 nan 0.000 0.521 102 A N 4.485 127.302 122.820 -0.005 0.000 2.583 102 A HA 0.719 5.039 4.320 0.000 0.000 0.292 102 A C -0.228 177.351 177.584 -0.008 0.000 1.045 102 A CA -0.381 51.652 52.037 -0.007 0.000 0.672 102 A CB 0.084 19.078 19.000 -0.009 0.000 1.283 102 A HN 0.658 nan 8.150 nan 0.000 0.419 103 G N -0.071 108.723 108.800 -0.010 0.000 2.491 103 G HA2 0.577 4.537 3.960 0.000 0.000 0.242 103 G HA3 0.577 4.537 3.960 0.000 0.000 0.242 103 G C 1.248 176.139 174.900 -0.015 0.000 1.266 103 G CA 0.463 45.556 45.100 -0.011 0.000 0.844 103 G HN 2.128 nan 8.290 nan 0.000 0.571 104 A N 1.687 124.498 122.820 -0.014 0.000 2.038 104 A HA -0.164 4.156 4.320 0.000 0.000 0.224 104 A C 2.470 180.041 177.584 -0.022 0.000 1.190 104 A CA 2.373 54.401 52.037 -0.015 0.000 0.668 104 A CB -0.530 18.463 19.000 -0.012 0.000 0.820 104 A HN 0.619 nan 8.150 nan 0.000 0.474 105 V N -0.340 119.556 119.914 -0.030 0.000 2.331 105 V HA -0.079 4.041 4.120 0.000 0.000 0.242 105 V C -0.196 175.871 176.094 -0.045 0.000 1.034 105 V CA 2.007 64.280 62.300 -0.044 0.000 1.027 105 V CB -1.072 30.713 31.823 -0.063 0.000 0.667 105 V HN 0.363 nan 8.190 nan 0.000 0.457 106 P HA -0.163 nan 4.420 nan 0.000 0.216 106 P C 1.593 178.875 177.300 -0.029 0.000 1.150 106 P CA 1.387 64.466 63.100 -0.035 0.000 0.837 106 P CB -0.048 31.637 31.700 -0.026 0.000 0.786 107 R N 0.370 120.855 120.500 -0.024 0.000 2.177 107 R HA -0.192 4.148 4.340 0.000 0.000 0.221 107 R C 2.120 178.408 176.300 -0.021 0.000 1.110 107 R CA 2.211 58.300 56.100 -0.019 0.000 0.875 107 R CB -1.348 28.944 30.300 -0.015 0.000 0.810 107 R HN 0.005 nan 8.270 nan 0.000 0.437 108 A N 0.998 123.806 122.820 -0.021 0.000 1.957 108 A HA -0.297 4.023 4.320 0.000 0.000 0.224 108 A C 2.331 179.899 177.584 -0.027 0.000 1.287 108 A CA 2.494 54.519 52.037 -0.021 0.000 0.682 108 A CB -1.103 17.885 19.000 -0.020 0.000 0.833 108 A HN 0.576 nan 8.150 nan 0.000 0.482 109 I N -0.919 119.631 120.570 -0.034 0.000 2.179 109 I HA -0.254 3.916 4.170 0.000 0.000 0.242 109 I C 2.436 178.532 176.117 -0.035 0.000 1.088 109 I CA 1.431 62.707 61.300 -0.040 0.000 1.357 109 I CB -0.360 37.611 38.000 -0.047 0.000 1.051 109 I HN 0.328 nan 8.210 nan 0.000 0.409 110 L N 0.198 121.404 121.223 -0.029 0.000 2.141 110 L HA -0.182 4.158 4.340 0.000 0.000 0.209 110 L C 2.524 179.382 176.870 -0.020 0.000 1.094 110 L CA 1.154 55.979 54.840 -0.024 0.000 0.763 110 L CB -0.513 41.533 42.059 -0.020 0.000 0.908 110 L HN 0.290 nan 8.230 nan 0.000 0.437 111 E N 0.423 120.612 120.200 -0.019 0.000 2.007 111 E HA -0.208 4.143 4.350 0.000 0.000 0.194 111 E C 2.117 178.709 176.600 -0.013 0.000 0.999 111 E CA 1.238 57.631 56.400 -0.013 0.000 0.811 111 E CB -0.202 29.491 29.700 -0.011 0.000 0.762 111 E HN 0.463 nan 8.360 nan 0.000 0.450 112 L N 0.502 121.714 121.223 -0.019 0.000 2.549 112 L HA -0.020 4.320 4.340 0.000 0.000 0.229 112 L C 2.300 179.154 176.870 -0.027 0.000 1.158 112 L CA 0.275 55.103 54.840 -0.020 0.000 0.842 112 L CB -0.618 41.418 42.059 -0.037 0.000 0.952 112 L HN 0.082 nan 8.230 nan 0.000 0.452 113 A N 0.530 123.333 122.820 -0.027 0.000 2.172 113 A HA 0.123 4.443 4.320 0.000 0.000 0.216 113 A C 1.998 179.573 177.584 -0.015 0.000 1.154 113 A CA 1.080 53.100 52.037 -0.028 0.000 0.701 113 A CB -0.532 18.451 19.000 -0.028 0.000 0.789 113 A HN 0.578 nan 8.150 nan 0.000 0.465 114 G N -2.149 106.646 108.800 -0.008 0.000 2.159 114 G HA2 -0.197 3.763 3.960 0.000 0.000 0.256 114 G HA3 -0.197 3.763 3.960 0.000 0.000 0.256 114 G C 0.245 175.142 174.900 -0.005 0.000 0.977 114 G CA 0.208 45.308 45.100 0.000 0.000 0.652 114 G HN 0.752 nan 8.290 nan 0.000 0.531 115 V N -0.023 119.884 119.914 -0.011 0.000 2.732 115 V HA 0.656 4.776 4.120 0.000 0.000 0.297 115 V C 1.355 177.443 176.094 -0.009 0.000 1.060 115 V CA 1.181 63.473 62.300 -0.013 0.000 1.038 115 V CB 1.609 33.422 31.823 -0.017 0.000 1.003 115 V HN 0.369 nan 8.190 nan 0.000 0.481 116 T N 0.837 115.385 114.554 -0.009 0.000 3.057 116 T HA 0.182 4.532 4.350 0.000 0.000 0.254 116 T C -0.376 174.320 174.700 -0.006 0.000 0.965 116 T CA 0.092 62.189 62.100 -0.006 0.000 0.978 116 T CB 0.200 69.065 68.868 -0.004 0.000 1.169 116 T HN 0.719 nan 8.240 nan 0.000 0.489 117 D N 1.718 122.113 120.400 -0.008 0.000 2.542 117 D HA 0.568 5.208 4.640 0.000 0.000 0.252 117 D C -0.653 175.643 176.300 -0.008 0.000 1.222 117 D CA -0.219 53.777 54.000 -0.007 0.000 0.895 117 D CB 1.294 42.091 40.800 -0.005 0.000 1.207 117 D HN 0.513 nan 8.370 nan 0.000 0.558 118 I N -1.314 119.252 120.570 -0.006 0.000 2.984 118 I HA 0.454 4.624 4.170 0.000 0.000 0.303 118 I C -1.133 174.983 176.117 -0.002 0.000 1.381 118 I CA -1.206 60.090 61.300 -0.005 0.000 0.988 118 I CB 1.932 39.928 38.000 -0.008 0.000 1.307 118 I HN -0.030 nan 8.210 nan 0.000 0.460 119 L N 2.301 123.525 121.223 0.001 0.000 2.295 119 L HA 0.671 5.011 4.340 0.000 0.000 0.285 119 L C -0.072 176.800 176.870 0.004 0.000 1.035 119 L CA -0.206 54.636 54.840 0.003 0.000 0.806 119 L CB 1.877 43.939 42.059 0.005 0.000 1.214 119 L HN 0.686 nan 8.230 nan 0.000 0.426 120 T N 1.631 116.186 114.554 0.003 0.000 2.888 120 T HA 0.673 5.023 4.350 0.000 0.000 0.288 120 T C -1.266 173.436 174.700 0.004 0.000 1.063 120 T CA -0.709 61.393 62.100 0.003 0.000 1.010 120 T CB 2.038 70.905 68.868 -0.002 0.000 1.214 120 T HN 0.378 nan 8.240 nan 0.000 0.533 121 K N 1.791 122.194 120.400 0.004 0.000 2.560 121 K HA 0.187 4.507 4.320 0.000 0.000 0.276 121 K C -1.753 174.851 176.600 0.006 0.000 1.025 121 K CA -0.115 56.175 56.287 0.005 0.000 0.974 121 K CB 0.859 33.364 32.500 0.007 0.000 1.347 121 K HN 0.533 nan 8.250 nan 0.000 0.447 122 E N 4.487 124.689 120.200 0.004 0.000 2.052 122 E HA 0.296 4.646 4.350 0.000 0.000 0.283 122 E C -0.419 176.186 176.600 0.009 0.000 1.071 122 E CA -0.308 56.095 56.400 0.005 0.000 0.851 122 E CB 0.639 30.339 29.700 0.000 0.000 1.066 122 E HN 0.375 nan 8.360 nan 0.000 0.396 123 L N 2.473 123.704 121.223 0.014 0.000 2.331 123 L HA 0.616 4.956 4.340 0.000 0.000 0.275 123 L C 0.947 177.827 176.870 0.017 0.000 1.022 123 L CA -0.504 54.344 54.840 0.014 0.000 0.812 123 L CB 1.498 43.566 42.059 0.014 0.000 1.257 123 L HN 0.816 nan 8.230 nan 0.000 0.435 124 G N 1.386 110.195 108.800 0.014 0.000 2.553 124 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 124 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 124 G C -0.075 174.834 174.900 0.015 0.000 1.277 124 G CA -0.059 45.050 45.100 0.015 0.000 0.910 124 G HN 0.782 nan 8.290 nan 0.000 0.576 125 S N 0.145 115.857 115.700 0.019 0.000 2.546 125 S HA 0.282 4.752 4.470 0.000 0.000 0.290 125 S C 1.201 175.812 174.600 0.018 0.000 1.262 125 S CA 0.739 58.950 58.200 0.019 0.000 1.083 125 S CB 0.079 63.294 63.200 0.025 0.000 0.859 125 S HN 0.631 nan 8.310 nan 0.000 0.495 126 R N 3.704 124.209 120.500 0.008 0.000 3.179 126 R HA 0.154 4.494 4.340 0.000 0.000 0.317 126 R C 0.140 176.435 176.300 -0.009 0.000 1.331 126 R CA -0.318 55.782 56.100 0.000 0.000 1.184 126 R CB -0.192 30.107 30.300 -0.002 0.000 1.408 126 R HN 0.584 nan 8.270 nan 0.000 0.598 127 N N 2.444 121.140 118.700 -0.006 0.000 2.431 127 N HA 0.017 4.757 4.740 0.000 0.000 0.265 127 N C -1.505 173.968 175.510 -0.061 0.000 1.184 127 N CA -1.554 51.482 53.050 -0.023 0.000 0.943 127 N CB 1.262 39.743 38.487 -0.010 0.000 1.080 127 N HN 0.018 nan 8.380 nan 0.000 0.477 128 P HA -0.251 nan 4.420 nan 0.000 0.218 128 P C 1.724 178.892 177.300 -0.219 0.000 1.165 128 P CA 1.462 64.491 63.100 -0.118 0.000 0.922 128 P CB 0.319 31.964 31.700 -0.092 0.000 0.794 129 I N -0.037 120.360 120.570 -0.288 0.000 2.068 129 I HA -0.294 3.876 4.170 0.000 0.000 0.238 129 I C 2.324 178.115 176.117 -0.543 0.000 1.046 129 I CA 1.981 62.956 61.300 -0.542 0.000 1.306 129 I CB -1.037 36.617 38.000 -0.576 0.000 1.023 129 I HN -0.029 nan 8.210 nan 0.000 0.399 130 N N 0.765 119.354 118.700 -0.185 0.000 2.272 130 N HA -0.147 4.593 4.740 0.000 0.000 0.185 130 N C 1.759 177.232 175.510 -0.062 0.000 1.014 130 N CA 1.185 54.273 53.050 0.064 0.000 0.870 130 N CB -0.233 38.459 38.487 0.340 0.000 0.975 130 N HN 0.304 nan 8.380 nan 0.000 0.433 131 I N 1.530 122.039 120.570 -0.102 0.000 2.163 131 I HA -0.174 3.996 4.170 0.000 0.000 0.240 131 I C 2.400 178.422 176.117 -0.158 0.000 1.081 131 I CA 0.655 61.905 61.300 -0.085 0.000 1.353 131 I CB -1.472 36.485 38.000 -0.071 0.000 1.054 131 I HN 0.017 nan 8.210 nan 0.000 0.407 132 A N 0.522 123.192 122.820 -0.250 0.000 1.870 132 A HA -0.300 4.020 4.320 0.000 0.000 0.219 132 A C 2.357 179.787 177.584 -0.256 0.000 1.224 132 A CA 2.091 53.962 52.037 -0.275 0.000 0.650 132 A CB -1.564 17.192 19.000 -0.407 0.000 0.836 132 A HN 0.492 nan 8.150 nan 0.000 0.454 133 Y N -0.452 119.585 120.300 -0.438 0.000 2.193 133 Y HA -0.242 4.308 4.550 0.000 0.000 0.285 133 Y C 2.984 178.538 175.900 -0.577 0.000 1.166 133 Y CA 0.559 58.229 58.100 -0.716 0.000 1.181 133 Y CB -0.312 37.186 38.460 -1.603 0.000 0.976 133 Y HN 0.432 nan 8.280 nan 0.000 0.520 134 A N -0.107 122.565 122.820 -0.246 0.000 1.858 134 A HA -0.207 4.113 4.320 0.000 0.000 0.216 134 A C 2.220 179.784 177.584 -0.034 0.000 1.190 134 A CA 2.214 54.225 52.037 -0.043 0.000 0.617 134 A CB -1.326 17.703 19.000 0.048 0.000 0.827 134 A HN 0.371 nan 8.150 nan 0.000 0.443 135 T N 0.125 114.648 114.554 -0.052 0.000 2.653 135 T HA -0.224 4.126 4.350 0.000 0.000 0.268 135 T C 2.009 176.690 174.700 -0.030 0.000 1.035 135 T CA 1.925 64.003 62.100 -0.037 0.000 1.154 135 T CB -0.325 68.512 68.868 -0.052 0.000 0.862 135 T HN 0.298 nan 8.240 nan 0.000 0.441 136 M N 0.870 120.445 119.600 -0.041 0.000 2.091 136 M HA -0.035 4.445 4.480 0.000 0.000 0.259 136 M C 2.386 178.678 176.300 -0.014 0.000 1.076 136 M CA 1.472 56.756 55.300 -0.026 0.000 1.111 136 M CB -1.361 31.228 32.600 -0.018 0.000 1.291 136 M HN 0.125 nan 8.290 nan 0.000 0.417 137 E N 0.380 120.571 120.200 -0.015 0.000 2.187 137 E HA -0.170 4.180 4.350 0.000 0.000 0.199 137 E C 1.878 178.494 176.600 0.027 0.000 1.004 137 E CA 1.450 57.859 56.400 0.014 0.000 0.813 137 E CB -0.266 29.461 29.700 0.045 0.000 0.736 137 E HN 0.473 nan 8.360 nan 0.000 0.468 138 A N 1.132 123.965 122.820 0.022 0.000 1.830 138 A HA -0.191 4.129 4.320 0.000 0.000 0.214 138 A C 2.372 179.973 177.584 0.027 0.000 1.218 138 A CA 1.541 53.597 52.037 0.032 0.000 0.628 138 A CB -1.189 17.824 19.000 0.021 0.000 0.860 138 A HN 0.240 nan 8.150 nan 0.000 0.454 139 L N -1.034 120.194 121.223 0.008 0.000 2.056 139 L HA -0.419 3.921 4.340 0.000 0.000 0.237 139 L C 2.808 179.683 176.870 0.008 0.000 1.106 139 L CA 2.396 57.234 54.840 -0.002 0.000 0.829 139 L CB -0.854 41.196 42.059 -0.014 0.000 0.924 139 L HN 0.476 nan 8.230 nan 0.000 0.447 140 R N -0.289 120.216 120.500 0.009 0.000 2.234 140 R HA -0.327 4.013 4.340 0.000 0.000 0.241 140 R C 2.122 178.441 176.300 0.031 0.000 1.115 140 R CA 2.577 58.686 56.100 0.015 0.000 0.913 140 R CB -0.859 29.450 30.300 0.016 0.000 0.911 140 R HN 0.561 nan 8.270 nan 0.000 0.430 141 Q N 0.614 120.442 119.800 0.047 0.000 2.522 141 Q HA -0.063 4.277 4.340 0.000 0.000 0.216 141 Q C 0.341 176.416 176.000 0.126 0.000 0.986 141 Q CA 0.284 56.130 55.803 0.072 0.000 0.901 141 Q CB -0.266 28.513 28.738 0.069 0.000 0.954 141 Q HN 0.343 nan 8.270 nan 0.000 0.502 142 L N 1.941 123.222 121.223 0.098 0.000 2.525 142 L HA -0.001 4.339 4.340 0.000 0.000 0.278 142 L C 0.318 177.232 176.870 0.074 0.000 1.218 142 L CA 0.346 55.218 54.840 0.052 0.000 0.878 142 L CB 0.194 42.197 42.059 -0.094 0.000 1.127 142 L HN 0.069 nan 8.230 nan 0.000 0.492 143 R N 1.666 122.273 120.500 0.177 0.000 2.686 143 R HA 0.457 4.797 4.340 0.000 0.000 0.283 143 R C -0.628 175.717 176.300 0.075 0.000 0.978 143 R CA -0.756 55.428 56.100 0.139 0.000 0.897 143 R CB 1.914 32.325 30.300 0.185 0.000 1.192 143 R HN 0.484 nan 8.270 nan 0.000 0.457 144 T N 1.732 116.308 114.554 0.037 0.000 2.882 144 T HA 0.060 4.410 4.350 0.000 0.000 0.287 144 T C 1.390 176.116 174.700 0.044 0.000 1.014 144 T CA -0.497 61.616 62.100 0.022 0.000 1.049 144 T CB 1.234 70.107 68.868 0.008 0.000 1.001 144 T HN 0.362 nan 8.240 nan 0.000 0.525 145 K N 1.822 122.244 120.400 0.038 0.000 2.160 145 K HA -0.094 4.226 4.320 0.000 0.000 0.206 145 K C 2.026 178.642 176.600 0.028 0.000 1.047 145 K CA 1.696 58.005 56.287 0.038 0.000 0.930 145 K CB -0.823 31.694 32.500 0.028 0.000 0.720 145 K HN 0.621 nan 8.250 nan 0.000 0.450 146 A N 1.643 124.476 122.820 0.022 0.000 1.829 146 A HA -0.222 4.098 4.320 0.000 0.000 0.216 146 A C 1.747 179.343 177.584 0.019 0.000 1.207 146 A CA 2.220 54.267 52.037 0.017 0.000 0.622 146 A CB -1.280 17.727 19.000 0.013 0.000 0.846 146 A HN 0.579 nan 8.150 nan 0.000 0.447 147 D N 0.142 120.555 120.400 0.022 0.000 2.172 147 D HA -0.155 4.485 4.640 0.000 0.000 0.196 147 D C 1.686 178.000 176.300 0.024 0.000 0.999 147 D CA 1.538 55.552 54.000 0.023 0.000 0.856 147 D CB -1.041 39.775 40.800 0.028 0.000 0.934 147 D HN 0.253 nan 8.370 nan 0.000 0.453 148 V N 0.580 120.513 119.914 0.031 0.000 2.358 148 V HA -0.224 3.896 4.120 0.000 0.000 0.246 148 V C 2.499 178.604 176.094 0.018 0.000 1.047 148 V CA 1.884 64.200 62.300 0.027 0.000 1.035 148 V CB -0.671 31.173 31.823 0.035 0.000 0.658 148 V HN 0.230 nan 8.190 nan 0.000 0.452 149 E N 0.236 120.447 120.200 0.018 0.000 2.051 149 E HA -0.228 4.122 4.350 0.000 0.000 0.192 149 E C 2.534 179.141 176.600 0.011 0.000 0.991 149 E CA 1.041 57.449 56.400 0.013 0.000 0.799 149 E CB -0.004 29.704 29.700 0.013 0.000 0.748 149 E HN 0.367 nan 8.360 nan 0.000 0.449 150 R N 0.485 120.992 120.500 0.012 0.000 2.083 150 R HA -0.114 4.226 4.340 0.000 0.000 0.237 150 R C 2.561 178.867 176.300 0.010 0.000 1.137 150 R CA 0.786 56.892 56.100 0.010 0.000 0.951 150 R CB -0.947 29.359 30.300 0.011 0.000 0.851 150 R HN 0.358 nan 8.270 nan 0.000 0.434 151 L N 0.872 122.102 121.223 0.011 0.000 2.187 151 L HA -0.156 4.184 4.340 0.000 0.000 0.213 151 L C 0.762 177.636 176.870 0.007 0.000 1.100 151 L CA 1.368 56.214 54.840 0.009 0.000 0.765 151 L CB -0.046 42.019 42.059 0.011 0.000 0.904 151 L HN 0.146 nan 8.230 nan 0.000 0.437 152 R N -0.737 119.767 120.500 0.007 0.000 3.335 152 R HA 0.153 4.493 4.340 0.000 0.000 0.337 152 R C 0.587 176.890 176.300 0.005 0.000 1.283 152 R CA -0.385 55.718 56.100 0.005 0.000 1.246 152 R CB 0.536 30.839 30.300 0.004 0.000 1.464 152 R HN 0.045 nan 8.270 nan 0.000 0.607 153 K N 1.125 121.527 120.400 0.005 0.000 2.521 153 K HA 0.300 4.620 4.320 0.000 0.000 0.182 153 K C 1.028 177.630 176.600 0.003 0.000 1.096 153 K CA 1.167 57.456 56.287 0.004 0.000 1.167 153 K CB -0.288 32.215 32.500 0.005 0.000 1.596 153 K HN 0.457 nan 8.250 nan 0.000 0.467 154 G N 0.000 108.802 108.800 0.003 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.102 45.100 0.003 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925