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 2aij_1_X DATA FIRST_RESID 86 DATA SEQUENCE LAHSKMVPIP AGVFTMGTDD PQIKQDGEAP ARRVTIDAFY MDAYEVSNTE DATA SEQUENCE FEKFVNSTGY LTEAEKFGDS FVFEGMLXXX XXXXXXXXXA AAPWWLPVKG DATA SEQUENCE ANWRHPEGPD STILHRPDHP VLHVSWNDAV AYcTWAGKRL PTEAEWEYSc DATA SEQUENCE RGGLHNRLFP WGNKLQPKGQ HYANIWQGEF PVTNTGEDGF QGTAPVDAFP DATA SEQUENCE PNGYGLYNIV GNAWEWTSDW WTVHHSVEET LNPKGPPSGK DRVKKGGSYM DATA SEQUENCE SHRSYCYRYR cAARSQNTPD SSASNLGFRc AADRLP 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 86 L HA 0.000 nan 4.340 nan 0.000 0.249 86 L C 0.000 176.702 176.870 -0.281 0.000 1.165 86 L CA 0.000 54.612 54.840 -0.380 0.000 0.813 86 L CB 0.000 41.699 42.059 -0.600 0.000 0.961 87 A N 1.203 123.877 122.820 -0.243 0.000 3.297 87 A HA 0.440 4.758 4.320 -0.003 0.000 0.304 87 A C 0.266 177.927 177.584 0.129 0.000 0.963 87 A CA -0.265 51.756 52.037 -0.027 0.000 0.935 87 A CB -0.588 18.445 19.000 0.055 0.000 1.093 87 A HN 0.884 nan 8.150 nan 0.000 0.480 88 H N 0.468 119.537 119.070 -0.001 0.000 2.543 88 H HA 0.011 4.565 4.556 -0.003 0.000 0.269 88 H C 1.518 176.963 175.328 0.195 0.000 1.005 88 H CA 0.627 56.653 56.048 -0.036 0.000 1.146 88 H CB 0.467 30.094 29.762 -0.224 0.000 1.353 88 H HN 0.656 nan 8.280 nan 0.000 0.595 89 S N 0.177 116.050 115.700 0.289 0.000 2.593 89 S HA 0.026 4.494 4.470 -0.003 0.000 0.236 89 S C 0.579 175.298 174.600 0.198 0.000 0.991 89 S CA -0.846 57.503 58.200 0.248 0.000 0.963 89 S CB 0.015 63.338 63.200 0.205 0.000 0.865 89 S HN 0.344 nan 8.310 nan 0.000 0.488 90 K N 1.519 122.056 120.400 0.228 0.000 2.355 90 K HA 0.333 4.651 4.320 -0.003 0.000 0.270 90 K C -0.308 176.340 176.600 0.080 0.000 1.003 90 K CA -0.116 56.252 56.287 0.136 0.000 0.957 90 K CB 0.334 32.922 32.500 0.146 0.000 0.939 90 K HN 0.218 nan 8.250 nan 0.000 0.482 91 M N 2.643 122.276 119.600 0.055 0.000 2.598 91 M HA 0.324 4.802 4.480 -0.003 0.000 0.317 91 M C -0.579 175.767 176.300 0.076 0.000 1.179 91 M CA -1.379 53.960 55.300 0.064 0.000 0.936 91 M CB 2.140 34.798 32.600 0.096 0.000 1.713 91 M HN 0.630 nan 8.290 nan 0.000 0.460 92 V N -0.414 119.520 119.914 0.033 0.000 2.715 92 V HA 0.744 4.862 4.120 -0.003 0.000 0.310 92 V C -2.796 173.209 176.094 -0.148 0.000 1.054 92 V CA -2.267 60.017 62.300 -0.027 0.000 0.928 92 V CB 1.431 33.193 31.823 -0.101 0.000 1.007 92 V HN 0.656 nan 8.190 nan 0.000 0.437 93 P HA 0.393 nan 4.420 nan 0.000 0.287 93 P C -0.815 176.079 177.300 -0.676 0.000 1.294 93 P CA -0.083 62.598 63.100 -0.699 0.000 0.776 93 P CB 0.900 32.294 31.700 -0.511 0.000 0.889 94 I N 6.353 126.388 120.570 -0.891 0.000 2.315 94 I HA 0.263 4.431 4.170 -0.003 0.000 0.291 94 I C -1.801 173.930 176.117 -0.643 0.000 1.006 94 I CA -2.927 57.791 61.300 -0.971 0.000 1.265 94 I CB 0.911 38.175 38.000 -1.227 0.000 1.387 94 I HN 0.162 nan 8.210 nan 0.000 0.475 95 P HA 0.178 nan 4.420 nan 0.000 0.274 95 P C -0.429 176.877 177.300 0.009 0.000 1.231 95 P CA -0.441 62.516 63.100 -0.239 0.000 0.790 95 P CB 0.956 32.536 31.700 -0.200 0.000 0.951 96 A N 1.750 124.588 122.820 0.029 0.000 2.531 96 A HA 0.518 4.836 4.320 -0.003 0.000 0.236 96 A C 0.783 178.436 177.584 0.115 0.000 1.062 96 A CA 1.000 53.085 52.037 0.079 0.000 0.760 96 A CB -0.900 18.122 19.000 0.036 0.000 0.995 96 A HN 0.814 nan 8.150 nan 0.000 0.501 97 G N -0.719 108.115 108.800 0.057 0.000 2.441 97 G HA2 0.526 4.484 3.960 -0.003 0.000 0.294 97 G HA3 0.526 4.484 3.960 -0.003 0.000 0.294 97 G C -1.570 173.299 174.900 -0.052 0.000 1.393 97 G CA -0.209 44.931 45.100 0.066 0.000 0.796 97 G HN 1.151 nan 8.290 nan 0.000 0.494 98 V N 0.585 120.526 119.914 0.045 0.000 2.555 98 V HA 0.843 4.961 4.120 -0.003 0.000 0.302 98 V C -0.448 175.771 176.094 0.208 0.000 1.038 98 V CA -0.521 61.813 62.300 0.058 0.000 0.887 98 V CB 0.914 32.750 31.823 0.023 0.000 0.991 98 V HN 1.066 nan 8.190 nan 0.000 0.434 99 F N 0.990 120.918 119.950 -0.036 0.000 2.643 99 F HA 0.756 5.281 4.527 -0.003 0.000 0.314 99 F C -0.330 175.515 175.800 0.074 0.000 1.096 99 F CA -0.947 57.107 58.000 0.090 0.000 0.953 99 F CB 1.516 40.644 39.000 0.214 0.000 1.345 99 F HN 0.278 nan 8.300 nan 0.000 0.468 100 T N 4.020 118.564 114.554 -0.016 0.000 2.727 100 T HA 0.359 4.707 4.350 -0.003 0.000 0.298 100 T C -0.229 174.277 174.700 -0.324 0.000 0.942 100 T CA -0.243 61.741 62.100 -0.192 0.000 0.997 100 T CB 0.239 69.129 68.868 0.037 0.000 0.917 100 T HN 0.741 nan 8.240 nan 0.000 0.487 101 M N 3.458 122.683 119.600 -0.625 0.000 2.274 101 M HA 0.523 5.001 4.480 -0.003 0.000 0.344 101 M C 0.795 176.993 176.300 -0.169 0.000 1.161 101 M CA 0.748 55.851 55.300 -0.329 0.000 1.126 101 M CB 0.271 32.628 32.600 -0.405 0.000 1.522 101 M HN 0.882 nan 8.290 nan 0.000 0.461 102 G N 1.883 110.636 108.800 -0.078 0.000 2.645 102 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.239 102 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.239 102 G C -0.543 174.301 174.900 -0.095 0.000 1.331 102 G CA -0.145 44.897 45.100 -0.097 0.000 0.890 102 G HN 1.021 nan 8.290 nan 0.000 0.572 103 T N -1.685 112.813 114.554 -0.092 0.000 3.012 103 T HA 0.536 4.884 4.350 -0.003 0.000 0.330 103 T C -0.415 174.240 174.700 -0.076 0.000 1.321 103 T CA 0.443 62.484 62.100 -0.098 0.000 1.067 103 T CB 1.615 70.411 68.868 -0.119 0.000 1.235 103 T HN 0.452 nan 8.240 nan 0.000 0.479 104 D N 2.033 122.391 120.400 -0.070 0.000 2.340 104 D HA 0.151 4.789 4.640 -0.003 0.000 0.220 104 D C 0.010 176.280 176.300 -0.050 0.000 1.039 104 D CA 0.298 54.268 54.000 -0.051 0.000 0.866 104 D CB 0.438 41.214 40.800 -0.040 0.000 0.913 104 D HN 0.529 nan 8.370 nan 0.000 0.523 105 D N 1.077 121.439 120.400 -0.064 0.000 2.795 105 D HA 0.134 4.772 4.640 -0.003 0.000 0.335 105 D C -2.481 173.778 176.300 -0.069 0.000 1.262 105 D CA -2.104 51.860 54.000 -0.060 0.000 0.885 105 D CB 0.812 41.573 40.800 -0.065 0.000 1.047 105 D HN -0.046 nan 8.370 nan 0.000 0.500 106 P HA 0.038 nan 4.420 nan 0.000 0.268 106 P C 0.351 177.618 177.300 -0.054 0.000 1.205 106 P CA -0.068 62.993 63.100 -0.065 0.000 0.771 106 P CB 1.383 33.056 31.700 -0.046 0.000 0.858 107 Q N 1.565 121.318 119.800 -0.078 0.000 2.373 107 Q HA 0.232 4.570 4.340 -0.003 0.000 0.210 107 Q C 0.657 176.650 176.000 -0.011 0.000 0.913 107 Q CA 0.841 56.624 55.803 -0.034 0.000 0.911 107 Q CB 0.440 29.127 28.738 -0.084 0.000 1.040 107 Q HN 0.557 nan 8.270 nan 0.000 0.521 108 I N 1.348 121.892 120.570 -0.043 0.000 2.595 108 I HA 0.189 4.357 4.170 -0.003 0.000 0.275 108 I C 0.806 176.917 176.117 -0.010 0.000 1.092 108 I CA -0.227 61.063 61.300 -0.017 0.000 1.145 108 I CB 1.223 39.209 38.000 -0.022 0.000 1.276 108 I HN -0.152 nan 8.210 nan 0.000 0.497 109 K N 3.259 123.655 120.400 -0.008 0.000 2.147 109 K HA -0.197 4.121 4.320 -0.003 0.000 0.205 109 K C 1.973 178.566 176.600 -0.011 0.000 1.049 109 K CA 1.409 57.688 56.287 -0.014 0.000 0.936 109 K CB 0.034 32.527 32.500 -0.012 0.000 0.722 109 K HN 0.667 nan 8.250 nan 0.000 0.446 110 Q N 0.635 120.438 119.800 0.005 0.000 2.291 110 Q HA -0.171 4.168 4.340 -0.003 0.000 0.206 110 Q C 0.433 176.469 176.000 0.059 0.000 0.976 110 Q CA 1.478 57.291 55.803 0.018 0.000 0.875 110 Q CB -0.011 28.743 28.738 0.027 0.000 0.927 110 Q HN 0.157 nan 8.270 nan 0.000 0.450 111 D N 0.605 121.056 120.400 0.085 0.000 2.340 111 D HA 0.122 4.760 4.640 -0.003 0.000 0.220 111 D C 0.529 176.849 176.300 0.034 0.000 1.039 111 D CA 0.863 54.986 54.000 0.204 0.000 0.866 111 D CB 0.327 41.261 40.800 0.223 0.000 0.913 111 D HN 0.507 nan 8.370 nan 0.000 0.523 112 G N 1.779 110.547 108.800 -0.053 0.000 2.295 112 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.287 112 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.287 112 G C 0.811 175.739 174.900 0.045 0.000 1.055 112 G CA 0.287 45.336 45.100 -0.085 0.000 0.922 112 G HN 0.354 nan 8.290 nan 0.000 0.503 113 E N -0.388 119.814 120.200 0.004 0.000 2.268 113 E HA 0.213 4.561 4.350 -0.003 0.000 0.195 113 E C 1.771 178.355 176.600 -0.027 0.000 0.995 113 E CA 0.891 57.278 56.400 -0.021 0.000 0.836 113 E CB 0.118 29.788 29.700 -0.049 0.000 0.763 113 E HN 0.852 nan 8.360 nan 0.000 0.491 114 A N 1.865 124.683 122.820 -0.003 0.000 2.311 114 A HA 0.486 4.804 4.320 -0.003 0.000 0.334 114 A C -2.415 175.200 177.584 0.053 0.000 1.139 114 A CA -1.546 50.488 52.037 -0.005 0.000 0.830 114 A CB 0.626 19.614 19.000 -0.020 0.000 1.234 114 A HN -0.126 nan 8.150 nan 0.000 0.483 115 P HA 0.451 nan 4.420 nan 0.000 0.281 115 P C -0.345 176.927 177.300 -0.046 0.000 1.264 115 P CA -0.198 62.894 63.100 -0.013 0.000 0.824 115 P CB 1.114 32.809 31.700 -0.008 0.000 1.092 116 A N 2.827 125.611 122.820 -0.061 0.000 2.511 116 A HA 0.366 4.684 4.320 -0.003 0.000 0.242 116 A C 0.651 178.179 177.584 -0.092 0.000 1.069 116 A CA 0.050 52.035 52.037 -0.086 0.000 0.763 116 A CB -0.289 18.667 19.000 -0.073 0.000 1.001 116 A HN 0.673 nan 8.150 nan 0.000 0.498 117 R N 2.252 122.667 120.500 -0.141 0.000 2.626 117 R HA 0.518 4.856 4.340 -0.003 0.000 0.274 117 R C -1.359 174.807 176.300 -0.223 0.000 1.031 117 R CA -1.032 54.979 56.100 -0.147 0.000 0.898 117 R CB 1.101 31.321 30.300 -0.133 0.000 1.222 117 R HN 0.557 nan 8.270 nan 0.000 0.455 118 R N 1.683 122.077 120.500 -0.177 0.000 2.234 118 R HA 0.414 4.753 4.340 -0.003 0.000 0.324 118 R C -0.611 175.552 176.300 -0.228 0.000 1.054 118 R CA -0.695 55.284 56.100 -0.202 0.000 0.912 118 R CB 1.447 31.682 30.300 -0.109 0.000 1.030 118 R HN 0.440 nan 8.270 nan 0.000 0.455 119 V N 2.638 122.344 119.914 -0.346 0.000 2.588 119 V HA 0.338 4.456 4.120 -0.003 0.000 0.304 119 V C 0.099 176.132 176.094 -0.103 0.000 1.042 119 V CA -0.738 61.413 62.300 -0.248 0.000 0.877 119 V CB 2.369 33.983 31.823 -0.349 0.000 0.996 119 V HN 0.682 nan 8.190 nan 0.000 0.425 120 T N 6.103 120.625 114.554 -0.053 0.000 2.795 120 T HA 0.624 4.972 4.350 -0.003 0.000 0.282 120 T C -0.467 174.206 174.700 -0.045 0.000 0.980 120 T CA -0.239 61.837 62.100 -0.041 0.000 1.012 120 T CB 0.710 69.559 68.868 -0.033 0.000 0.936 120 T HN 0.296 nan 8.240 nan 0.000 0.457 121 I N 3.024 123.530 120.570 -0.106 0.000 2.466 121 I HA 0.331 4.499 4.170 -0.003 0.000 0.289 121 I C -0.035 176.070 176.117 -0.021 0.000 1.026 121 I CA -0.903 60.336 61.300 -0.101 0.000 1.078 121 I CB 1.965 39.817 38.000 -0.246 0.000 1.249 121 I HN 0.524 nan 8.210 nan 0.000 0.429 122 D N 3.899 124.313 120.400 0.023 0.000 2.339 122 D HA 0.319 4.957 4.640 -0.003 0.000 0.245 122 D C 0.406 176.814 176.300 0.180 0.000 1.115 122 D CA -0.013 54.028 54.000 0.068 0.000 0.917 122 D CB 1.595 42.424 40.800 0.049 0.000 1.192 122 D HN 0.621 nan 8.370 nan 0.000 0.428 123 A N 1.556 124.451 122.820 0.125 0.000 2.565 123 A HA 0.368 4.687 4.320 -0.003 0.000 0.237 123 A C -0.265 177.428 177.584 0.182 0.000 1.053 123 A CA 0.415 52.503 52.037 0.084 0.000 0.755 123 A CB -0.493 18.481 19.000 -0.043 0.000 0.980 123 A HN 0.492 nan 8.150 nan 0.000 0.506 124 F N -0.084 119.762 119.950 -0.172 0.000 2.985 124 F HA 0.743 5.268 4.527 -0.003 0.000 0.322 124 F C -1.582 174.024 175.800 -0.323 0.000 1.187 124 F CA -1.894 56.032 58.000 -0.123 0.000 0.910 124 F CB 0.788 39.793 39.000 0.008 0.000 1.411 124 F HN 0.406 nan 8.300 nan 0.000 0.492 125 Y N 1.408 121.639 120.300 -0.114 0.000 2.409 125 Y HA 0.698 5.246 4.550 -0.003 0.000 0.339 125 Y C -0.326 175.483 175.900 -0.151 0.000 1.033 125 Y CA -0.900 57.063 58.100 -0.229 0.000 1.094 125 Y CB 2.180 40.602 38.460 -0.064 0.000 1.210 125 Y HN 0.713 nan 8.280 nan 0.000 0.456 126 M N 2.538 122.074 119.600 -0.106 0.000 2.395 126 M HA 0.392 4.870 4.480 -0.003 0.000 0.307 126 M C -1.460 174.858 176.300 0.029 0.000 1.091 126 M CA -0.647 54.660 55.300 0.010 0.000 0.919 126 M CB 1.154 33.696 32.600 -0.097 0.000 1.662 126 M HN 0.487 nan 8.290 nan 0.000 0.440 127 D N 3.275 123.728 120.400 0.089 0.000 2.533 127 D HA 0.146 4.784 4.640 -0.003 0.000 0.236 127 D C 0.752 177.034 176.300 -0.030 0.000 1.137 127 D CA 0.648 54.686 54.000 0.064 0.000 0.867 127 D CB 1.048 41.920 40.800 0.119 0.000 1.170 127 D HN 0.774 nan 8.370 nan 0.000 0.474 128 A N 3.270 125.999 122.820 -0.153 0.000 1.972 128 A HA -0.134 4.184 4.320 -0.003 0.000 0.219 128 A C 0.143 177.499 177.584 -0.381 0.000 1.169 128 A CA 1.223 53.041 52.037 -0.365 0.000 0.635 128 A CB -0.191 18.382 19.000 -0.711 0.000 0.810 128 A HN 0.560 nan 8.150 nan 0.000 0.446 129 Y N -0.711 119.637 120.300 0.080 0.000 2.524 129 Y HA 0.501 5.050 4.550 -0.003 0.000 0.344 129 Y C 0.191 176.082 175.900 -0.014 0.000 1.012 129 Y CA -1.643 56.464 58.100 0.012 0.000 1.068 129 Y CB 0.810 39.206 38.460 -0.107 0.000 1.249 129 Y HN 0.172 nan 8.280 nan 0.000 0.468 130 E N 0.478 120.754 120.200 0.127 0.000 2.436 130 E HA 0.135 4.483 4.350 -0.003 0.000 0.262 130 E C -0.785 175.751 176.600 -0.107 0.000 1.063 130 E CA -0.178 56.220 56.400 -0.003 0.000 0.944 130 E CB 0.537 30.234 29.700 -0.005 0.000 0.950 130 E HN 0.275 nan 8.360 nan 0.000 0.444 131 V N 3.260 122.965 119.914 -0.347 0.000 2.529 131 V HA -0.028 4.090 4.120 -0.003 0.000 0.292 131 V C 0.585 176.517 176.094 -0.269 0.000 1.028 131 V CA 0.115 62.160 62.300 -0.425 0.000 1.074 131 V CB 0.469 31.679 31.823 -1.022 0.000 0.958 131 V HN 0.739 nan 8.190 nan 0.000 0.481 132 S N 4.540 120.172 115.700 -0.112 0.000 2.669 132 S HA 0.265 4.733 4.470 -0.003 0.000 0.270 132 S C 1.070 175.712 174.600 0.070 0.000 1.225 132 S CA -0.653 57.534 58.200 -0.022 0.000 0.991 132 S CB 0.841 64.046 63.200 0.008 0.000 0.987 132 S HN 0.638 nan 8.310 nan 0.000 0.552 133 N N 1.254 120.041 118.700 0.145 0.000 2.061 133 N HA -0.112 4.626 4.740 -0.003 0.000 0.193 133 N C 1.706 177.405 175.510 0.315 0.000 1.030 133 N CA 2.002 55.224 53.050 0.287 0.000 0.856 133 N CB -1.274 37.371 38.487 0.264 0.000 1.023 133 N HN 0.759 nan 8.380 nan 0.000 0.424 134 T N 1.878 116.566 114.554 0.223 0.000 2.746 134 T HA -0.079 4.270 4.350 -0.003 0.000 0.267 134 T C 1.596 176.428 174.700 0.220 0.000 1.039 134 T CA 0.983 63.209 62.100 0.209 0.000 1.142 134 T CB -0.050 68.913 68.868 0.159 0.000 0.866 134 T HN 0.232 nan 8.240 nan 0.000 0.444 135 E N 0.529 120.856 120.200 0.212 0.000 2.106 135 E HA -0.023 4.325 4.350 -0.003 0.000 0.192 135 E C 1.862 178.654 176.600 0.319 0.000 0.984 135 E CA 0.711 57.271 56.400 0.268 0.000 0.806 135 E CB -0.475 29.374 29.700 0.248 0.000 0.750 135 E HN 0.495 nan 8.360 nan 0.000 0.458 136 F N 1.956 121.921 119.950 0.025 0.000 2.186 136 F HA -0.136 4.389 4.527 -0.003 0.000 0.299 136 F C 2.403 178.164 175.800 -0.066 0.000 1.090 136 F CA 1.546 59.505 58.000 -0.067 0.000 1.307 136 F CB 0.108 38.887 39.000 -0.368 0.000 1.019 136 F HN 0.019 nan 8.300 nan 0.000 0.489 137 E N 0.170 120.470 120.200 0.166 0.000 2.110 137 E HA -0.233 4.115 4.350 -0.003 0.000 0.193 137 E C 2.081 178.724 176.600 0.071 0.000 0.988 137 E CA 1.275 57.816 56.400 0.235 0.000 0.804 137 E CB -0.021 29.919 29.700 0.400 0.000 0.745 137 E HN 0.403 nan 8.360 nan 0.000 0.458 138 K N -0.112 120.346 120.400 0.096 0.000 2.057 138 K HA -0.171 4.147 4.320 -0.003 0.000 0.207 138 K C 2.030 178.516 176.600 -0.191 0.000 1.049 138 K CA 1.429 57.761 56.287 0.075 0.000 0.931 138 K CB -0.363 32.279 32.500 0.237 0.000 0.714 138 K HN 0.165 nan 8.250 nan 0.000 0.440 139 F N 1.799 121.337 119.950 -0.686 0.000 2.069 139 F HA -0.228 4.297 4.527 -0.003 0.000 0.298 139 F C 1.856 177.098 175.800 -0.929 0.000 1.113 139 F CA 1.275 58.376 58.000 -1.499 0.000 1.214 139 F CB -0.562 37.689 39.000 -1.248 0.000 0.978 139 F HN -0.282 nan 8.300 nan 0.000 0.474 140 V N 1.093 120.479 119.914 -0.881 0.000 2.407 140 V HA -0.310 3.809 4.120 -0.003 0.000 0.248 140 V C 2.254 178.137 176.094 -0.352 0.000 1.055 140 V CA 2.103 64.007 62.300 -0.659 0.000 1.049 140 V CB -0.984 30.706 31.823 -0.221 0.000 0.662 140 V HN 0.353 nan 8.190 nan 0.000 0.455 141 N N -0.051 118.525 118.700 -0.207 0.000 2.120 141 N HA -0.146 4.592 4.740 -0.003 0.000 0.188 141 N C 2.154 177.598 175.510 -0.110 0.000 1.024 141 N CA 1.787 54.784 53.050 -0.089 0.000 0.852 141 N CB -0.459 38.024 38.487 -0.008 0.000 1.003 141 N HN 0.438 nan 8.380 nan 0.000 0.424 142 S N -0.630 114.969 115.700 -0.169 0.000 2.371 142 S HA -0.073 4.395 4.470 -0.003 0.000 0.224 142 S C 1.824 176.360 174.600 -0.106 0.000 1.029 142 S CA 1.931 60.101 58.200 -0.051 0.000 0.978 142 S CB -0.265 63.016 63.200 0.135 0.000 0.833 142 S HN 0.625 nan 8.310 nan 0.000 0.466 143 T N -3.717 110.645 114.554 -0.319 0.000 2.990 143 T HA 0.435 4.783 4.350 -0.003 0.000 0.249 143 T C 1.556 176.136 174.700 -0.200 0.000 1.039 143 T CA 0.941 62.881 62.100 -0.267 0.000 1.036 143 T CB 0.056 68.634 68.868 -0.483 0.000 0.994 143 T HN 0.883 nan 8.240 nan 0.000 0.489 144 G N 0.975 109.639 108.800 -0.228 0.000 2.162 144 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.260 144 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.260 144 G C -0.085 174.732 174.900 -0.138 0.000 0.976 144 G CA 0.137 45.154 45.100 -0.139 0.000 0.655 144 G HN 0.791 nan 8.290 nan 0.000 0.533 145 Y N 1.110 121.162 120.300 -0.412 0.000 2.721 145 Y HA 0.385 4.933 4.550 -0.003 0.000 0.329 145 Y C 0.835 176.661 175.900 -0.124 0.000 1.211 145 Y CA -0.009 57.891 58.100 -0.334 0.000 1.512 145 Y CB 0.226 38.295 38.460 -0.652 0.000 1.249 145 Y HN 0.226 nan 8.280 nan 0.000 0.549 146 L N 7.496 128.377 121.223 -0.571 0.000 2.264 146 L HA 0.285 4.623 4.340 -0.003 0.000 0.289 146 L C 0.612 177.063 176.870 -0.698 0.000 1.044 146 L CA -0.806 53.793 54.840 -0.401 0.000 0.807 146 L CB 0.991 42.913 42.059 -0.228 0.000 1.192 146 L HN 0.713 nan 8.230 nan 0.000 0.425 147 T N -1.547 112.894 114.554 -0.189 0.000 2.860 147 T HA 0.110 4.458 4.350 -0.003 0.000 0.299 147 T C 0.972 175.689 174.700 0.029 0.000 1.045 147 T CA -0.626 61.499 62.100 0.043 0.000 1.071 147 T CB 1.311 70.425 68.868 0.410 0.000 0.985 147 T HN 0.618 nan 8.240 nan 0.000 0.537 148 E N 0.932 121.208 120.200 0.127 0.000 2.110 148 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 148 E C 2.472 179.188 176.600 0.193 0.000 0.988 148 E CA 1.155 57.595 56.400 0.068 0.000 0.804 148 E CB -0.421 29.416 29.700 0.228 0.000 0.745 148 E HN 0.830 nan 8.360 nan 0.000 0.458 149 A N 1.494 124.508 122.820 0.323 0.000 1.933 149 A HA -0.247 4.071 4.320 -0.003 0.000 0.218 149 A C 1.902 179.613 177.584 0.212 0.000 1.175 149 A CA 1.506 53.741 52.037 0.329 0.000 0.628 149 A CB -0.383 18.798 19.000 0.301 0.000 0.814 149 A HN 0.185 nan 8.150 nan 0.000 0.444 150 E N -0.221 120.076 120.200 0.162 0.000 2.106 150 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 150 E C 2.036 178.656 176.600 0.034 0.000 0.984 150 E CA 1.287 57.746 56.400 0.099 0.000 0.806 150 E CB -0.101 29.662 29.700 0.104 0.000 0.750 150 E HN 0.593 nan 8.360 nan 0.000 0.458 151 K N 0.019 120.395 120.400 -0.040 0.000 2.062 151 K HA -0.076 4.242 4.320 -0.003 0.000 0.205 151 K C 1.883 178.417 176.600 -0.109 0.000 1.051 151 K CA 0.969 57.172 56.287 -0.139 0.000 0.941 151 K CB -0.119 32.211 32.500 -0.283 0.000 0.719 151 K HN 0.057 nan 8.250 nan 0.000 0.440 152 F N 0.268 120.234 119.950 0.026 0.000 2.234 152 F HA -0.021 4.504 4.527 -0.003 0.000 0.299 152 F C 1.830 177.632 175.800 0.003 0.000 1.087 152 F CA 1.395 59.405 58.000 0.018 0.000 1.340 152 F CB -0.385 38.630 39.000 0.025 0.000 1.031 152 F HN 0.319 nan 8.300 nan 0.000 0.500 153 G N 0.041 108.950 108.800 0.182 0.000 2.175 153 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.244 153 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.244 153 G C -0.403 174.533 174.900 0.060 0.000 0.982 153 G CA 0.263 45.418 45.100 0.091 0.000 0.641 153 G HN 0.556 nan 8.290 nan 0.000 0.527 154 D N -1.411 119.033 120.400 0.074 0.000 2.615 154 D HA 0.778 5.416 4.640 -0.003 0.000 0.267 154 D C -0.447 175.852 176.300 -0.001 0.000 1.236 154 D CA -0.002 53.996 54.000 -0.003 0.000 0.839 154 D CB 1.252 42.012 40.800 -0.068 0.000 1.380 154 D HN 0.606 nan 8.370 nan 0.000 0.433 155 S N -1.092 114.581 115.700 -0.044 0.000 2.588 155 S HA 0.566 5.034 4.470 -0.003 0.000 0.269 155 S C -1.840 172.810 174.600 0.083 0.000 1.157 155 S CA -0.902 57.323 58.200 0.041 0.000 0.824 155 S CB 0.446 63.737 63.200 0.151 0.000 1.126 155 S HN 0.350 nan 8.310 nan 0.000 0.464 156 F N 2.111 122.236 119.950 0.292 0.000 2.467 156 F HA 0.488 5.013 4.527 -0.003 0.000 0.362 156 F C 0.312 176.507 175.800 0.659 0.000 1.090 156 F CA 0.059 58.278 58.000 0.365 0.000 1.202 156 F CB 1.050 40.119 39.000 0.116 0.000 1.113 156 F HN 0.229 nan 8.300 nan 0.000 0.541 157 V N 5.257 125.698 119.914 0.878 0.000 2.680 157 V HA 0.269 4.388 4.120 -0.003 0.000 0.309 157 V C -0.501 175.969 176.094 0.627 0.000 1.052 157 V CA -1.369 61.388 62.300 0.762 0.000 0.908 157 V CB 1.943 34.048 31.823 0.470 0.000 1.001 157 V HN 0.556 nan 8.190 nan 0.000 0.431 158 F N 3.616 123.662 119.950 0.160 0.000 2.504 158 F HA 0.184 4.709 4.527 -0.003 0.000 0.369 158 F C 1.705 177.506 175.800 0.002 0.000 1.082 158 F CA 0.083 57.928 58.000 -0.258 0.000 1.216 158 F CB 0.928 39.731 39.000 -0.328 0.000 1.108 158 F HN 0.879 nan 8.300 nan 0.000 0.554 159 E N 3.278 123.151 120.200 -0.545 0.000 2.130 159 E HA -0.175 4.173 4.350 -0.003 0.000 0.196 159 E C 1.812 178.021 176.600 -0.651 0.000 0.998 159 E CA 1.204 57.337 56.400 -0.445 0.000 0.806 159 E CB -0.626 28.913 29.700 -0.267 0.000 0.738 159 E HN 0.842 nan 8.360 nan 0.000 0.459 160 G N 0.164 108.113 108.800 -1.418 0.000 2.776 160 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.209 160 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.209 160 G C 1.163 175.886 174.900 -0.294 0.000 1.145 160 G CA 0.368 45.002 45.100 -0.777 0.000 0.791 160 G HN 0.233 nan 8.290 nan 0.000 0.530 161 M N -0.131 119.338 119.600 -0.220 0.000 2.300 161 M HA 0.367 4.845 4.480 -0.003 0.000 0.313 161 M C 0.358 176.682 176.300 0.040 0.000 0.988 161 M CA -0.133 55.189 55.300 0.037 0.000 1.012 161 M CB 0.745 33.483 32.600 0.231 0.000 1.586 161 M HN -0.039 nan 8.290 nan 0.000 0.562 176 A N -0.460 122.174 122.820 -0.310 0.000 2.132 176 A HA 0.682 5.000 4.320 -0.003 0.000 0.213 176 A C 1.014 178.463 177.584 -0.225 0.000 1.154 176 A CA 1.832 53.716 52.037 -0.255 0.000 0.753 176 A CB -0.260 18.536 19.000 -0.340 0.000 0.826 176 A HN 2.583 nan 8.150 nan 0.000 0.469 177 A N -1.559 121.087 122.820 -0.289 0.000 2.606 177 A HA 0.644 4.962 4.320 -0.003 0.000 0.293 177 A C -2.525 174.737 177.584 -0.536 0.000 1.082 177 A CA -1.058 50.586 52.037 -0.654 0.000 0.685 177 A CB 0.207 18.261 19.000 -1.577 0.000 1.284 177 A HN -0.083 nan 8.150 nan 0.000 0.408 178 P HA -0.101 nan 4.420 nan 0.000 0.221 178 P C 0.835 178.105 177.300 -0.050 0.000 1.145 178 P CA 1.646 64.644 63.100 -0.170 0.000 0.795 178 P CB -0.079 31.576 31.700 -0.075 0.000 0.775 179 W N -3.364 117.945 121.300 0.014 0.000 3.180 179 W HA 0.277 4.935 4.660 -0.003 0.000 0.254 179 W C -0.291 176.180 176.519 -0.080 0.000 1.318 179 W CA -0.881 56.420 57.345 -0.073 0.000 1.608 179 W CB -1.366 28.049 29.460 -0.074 0.000 1.124 179 W HN -0.168 nan 8.180 nan 0.000 0.694 180 W N 2.074 123.438 121.300 0.106 0.000 2.361 180 W HA 0.566 5.224 4.660 -0.003 0.000 0.314 180 W C -0.618 176.086 176.519 0.308 0.000 1.041 180 W CA -0.870 56.608 57.345 0.222 0.000 1.241 180 W CB 0.959 30.374 29.460 -0.074 0.000 1.279 180 W HN -0.454 nan 8.180 nan 0.000 0.436 181 L N 6.419 128.037 121.223 0.658 0.000 2.341 181 L HA 0.481 4.819 4.340 -0.003 0.000 0.278 181 L C -2.116 174.964 176.870 0.350 0.000 1.005 181 L CA -2.342 52.754 54.840 0.426 0.000 0.818 181 L CB 1.993 44.194 42.059 0.236 0.000 1.259 181 L HN 0.071 nan 8.230 nan 0.000 0.418 182 P HA 0.122 nan 4.420 nan 0.000 0.280 182 P C -0.687 176.558 177.300 -0.092 0.000 1.300 182 P CA -0.143 62.755 63.100 -0.337 0.000 0.785 182 P CB 1.046 32.443 31.700 -0.505 0.000 0.874 183 V N 5.549 125.445 119.914 -0.030 0.000 2.370 183 V HA 0.195 4.313 4.120 -0.003 0.000 0.283 183 V C 0.741 176.823 176.094 -0.019 0.000 1.023 183 V CA -0.788 61.519 62.300 0.012 0.000 0.857 183 V CB 1.276 33.143 31.823 0.072 0.000 0.985 183 V HN 0.360 nan 8.190 nan 0.000 0.443 184 K N 3.283 123.672 120.400 -0.019 0.000 2.416 184 K HA 0.295 4.613 4.320 -0.003 0.000 0.283 184 K C 1.246 177.831 176.600 -0.025 0.000 1.037 184 K CA 0.848 57.123 56.287 -0.021 0.000 0.995 184 K CB 0.473 32.962 32.500 -0.017 0.000 0.938 184 K HN 1.158 nan 8.250 nan 0.000 0.475 185 G N 1.214 110.000 108.800 -0.024 0.000 2.159 185 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.256 185 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.256 185 G C 0.227 175.105 174.900 -0.036 0.000 0.977 185 G CA 0.277 45.353 45.100 -0.039 0.000 0.652 185 G HN 0.828 nan 8.290 nan 0.000 0.531 186 A N 0.137 122.924 122.820 -0.054 0.000 2.328 186 A HA 0.758 5.076 4.320 -0.003 0.000 0.284 186 A C 0.322 177.740 177.584 -0.276 0.000 1.160 186 A CA 0.750 52.701 52.037 -0.143 0.000 0.818 186 A CB 0.441 19.354 19.000 -0.144 0.000 1.087 186 A HN 1.785 nan 8.150 nan 0.000 0.504 187 N N 0.025 118.567 118.700 -0.264 0.000 3.387 187 N HA 0.187 4.925 4.740 -0.003 0.000 0.294 187 N C 0.655 176.247 175.510 0.135 0.000 1.519 187 N CA -0.284 52.726 53.050 -0.067 0.000 0.875 187 N CB 0.100 38.647 38.487 0.099 0.000 1.657 187 N HN 0.661 nan 8.380 nan 0.000 0.527 188 W N -0.105 121.301 121.300 0.176 0.000 2.350 188 W HA -0.003 4.655 4.660 -0.003 0.000 0.289 188 W C 0.529 177.091 176.519 0.072 0.000 1.215 188 W CA 0.975 58.419 57.345 0.164 0.000 1.236 188 W CB -0.600 28.892 29.460 0.053 0.000 1.130 188 W HN 0.455 nan 8.180 nan 0.000 0.541 189 R N -0.345 119.646 120.500 -0.848 0.000 2.275 189 R HA -0.016 4.322 4.340 -0.003 0.000 0.199 189 R C 0.030 175.820 176.300 -0.849 0.000 0.989 189 R CA 0.703 56.166 56.100 -1.062 0.000 1.016 189 R CB -0.211 29.272 30.300 -1.361 0.000 0.918 189 R HN 0.198 nan 8.270 nan 0.000 0.473 190 H N -0.872 118.121 119.070 -0.128 0.000 2.514 190 H HA 0.195 4.749 4.556 -0.003 0.000 0.226 190 H C -2.195 173.153 175.328 0.034 0.000 1.421 190 H CA -2.073 53.947 56.048 -0.047 0.000 1.394 190 H CB 1.414 31.130 29.762 -0.076 0.000 1.701 190 H HN -0.050 nan 8.280 nan 0.000 0.515 191 P HA -0.077 nan 4.420 nan 0.000 0.225 191 P C 0.680 178.236 177.300 0.427 0.000 1.148 191 P CA 1.166 64.505 63.100 0.398 0.000 0.779 191 P CB 0.550 32.449 31.700 0.333 0.000 0.780 192 E N -1.358 119.002 120.200 0.267 0.000 2.583 192 E HA 0.443 4.791 4.350 -0.003 0.000 0.213 192 E C 0.739 177.429 176.600 0.151 0.000 0.989 192 E CA 0.022 56.562 56.400 0.234 0.000 0.991 192 E CB 0.440 30.254 29.700 0.191 0.000 1.040 192 E HN 0.093 nan 8.360 nan 0.000 0.481 193 G N 0.687 109.556 108.800 0.116 0.000 2.371 193 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.663 193 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.663 193 G C -2.329 172.577 174.900 0.010 0.000 1.311 193 G CA -0.601 44.528 45.100 0.048 0.000 0.985 193 G HN -0.156 nan 8.290 nan 0.000 0.566 194 P HA 0.003 nan 4.420 nan 0.000 0.219 194 P C 0.787 177.970 177.300 -0.195 0.000 1.146 194 P CA 1.547 64.496 63.100 -0.253 0.000 0.808 194 P CB 0.100 31.686 31.700 -0.190 0.000 0.779 195 D N -0.442 119.924 120.400 -0.057 0.000 2.347 195 D HA -0.001 4.637 4.640 -0.003 0.000 0.213 195 D C 1.073 177.406 176.300 0.055 0.000 0.985 195 D CA 0.532 54.526 54.000 -0.010 0.000 0.879 195 D CB 0.229 41.028 40.800 -0.002 0.000 0.919 195 D HN 0.299 nan 8.370 nan 0.000 0.526 196 S N -0.708 115.056 115.700 0.108 0.000 2.672 196 S HA 0.528 4.996 4.470 -0.003 0.000 0.276 196 S C 0.070 174.806 174.600 0.227 0.000 1.207 196 S CA -0.518 57.777 58.200 0.158 0.000 1.002 196 S CB 2.809 66.106 63.200 0.162 0.000 0.998 196 S HN -0.038 nan 8.310 nan 0.000 0.542 197 T N -0.552 114.110 114.554 0.180 0.000 2.883 197 T HA 0.506 4.854 4.350 -0.003 0.000 0.301 197 T C 0.318 175.000 174.700 -0.030 0.000 1.158 197 T CA -0.649 61.503 62.100 0.088 0.000 1.007 197 T CB 0.971 69.910 68.868 0.119 0.000 1.186 197 T HN 0.844 nan 8.240 nan 0.000 0.499 198 I N 1.658 122.135 120.570 -0.154 0.000 3.928 198 I HA 0.355 4.523 4.170 -0.003 0.000 0.335 198 I C 1.531 177.513 176.117 -0.226 0.000 1.325 198 I CA 0.000 61.157 61.300 -0.238 0.000 1.107 198 I CB -0.130 37.782 38.000 -0.147 0.000 1.014 198 I HN 0.450 nan 8.210 nan 0.000 0.400 199 L N 2.202 123.366 121.223 -0.098 0.000 2.131 199 L HA -0.175 4.163 4.340 -0.003 0.000 0.210 199 L C 2.696 179.564 176.870 -0.004 0.000 1.092 199 L CA 1.431 56.261 54.840 -0.016 0.000 0.759 199 L CB -0.879 41.210 42.059 0.050 0.000 0.903 199 L HN 0.617 nan 8.230 nan 0.000 0.435 200 H N 0.320 119.371 119.070 -0.032 0.000 2.539 200 H HA 0.093 4.648 4.556 -0.003 0.000 0.269 200 H C 0.544 175.825 175.328 -0.079 0.000 0.980 200 H CA -0.133 55.892 56.048 -0.039 0.000 1.152 200 H CB 0.075 29.812 29.762 -0.042 0.000 1.407 200 H HN 0.450 nan 8.280 nan 0.000 0.564 201 R N 0.458 120.685 120.500 -0.454 0.000 2.718 201 R HA 0.290 4.628 4.340 -0.003 0.000 0.307 201 R C -2.476 173.739 176.300 -0.143 0.000 1.244 201 R CA -1.317 54.513 56.100 -0.449 0.000 1.348 201 R CB 0.405 30.150 30.300 -0.925 0.000 1.304 201 R HN 0.034 nan 8.270 nan 0.000 0.663 202 P HA -0.173 nan 4.420 nan 0.000 0.220 202 P C 0.014 177.386 177.300 0.119 0.000 1.148 202 P CA 1.367 64.504 63.100 0.062 0.000 0.803 202 P CB 0.203 31.943 31.700 0.067 0.000 0.782 203 D N -2.497 117.994 120.400 0.153 0.000 2.328 203 D HA -0.043 4.595 4.640 -0.003 0.000 0.221 203 D C 0.620 176.951 176.300 0.052 0.000 1.072 203 D CA -0.123 53.950 54.000 0.121 0.000 0.850 203 D CB -1.162 39.713 40.800 0.126 0.000 0.922 203 D HN 0.275 nan 8.370 nan 0.000 0.516 204 H N 1.204 120.238 119.070 -0.060 0.000 2.547 204 H HA 0.219 4.773 4.556 -0.003 0.000 0.362 204 H C -1.989 173.311 175.328 -0.047 0.000 1.181 204 H CA -1.742 54.264 56.048 -0.069 0.000 1.376 204 H CB 1.075 30.810 29.762 -0.046 0.000 1.488 204 H HN 0.012 nan 8.280 nan 0.000 0.583 205 P HA -0.091 nan 4.420 nan 0.000 0.266 205 P C 0.153 177.488 177.300 0.058 0.000 1.195 205 P CA 0.142 63.249 63.100 0.011 0.000 0.768 205 P CB 0.857 32.573 31.700 0.026 0.000 0.838 206 V N 4.870 124.778 119.914 -0.010 0.000 2.655 206 V HA 0.071 4.189 4.120 -0.003 0.000 0.300 206 V C 0.324 176.448 176.094 0.051 0.000 1.044 206 V CA 0.446 62.750 62.300 0.007 0.000 1.095 206 V CB -0.328 31.360 31.823 -0.226 0.000 0.952 206 V HN 0.315 nan 8.190 nan 0.000 0.485 207 L N 5.476 126.783 121.223 0.141 0.000 2.256 207 L HA 0.673 5.011 4.340 -0.003 0.000 0.261 207 L C 0.391 177.396 176.870 0.226 0.000 1.022 207 L CA -1.173 53.745 54.840 0.130 0.000 0.828 207 L CB 1.334 43.439 42.059 0.077 0.000 1.374 207 L HN 0.723 nan 8.230 nan 0.000 0.436 208 H N -1.119 118.117 119.070 0.277 0.000 2.820 208 H HA -0.109 4.445 4.556 -0.003 0.000 0.295 208 H C -0.615 174.887 175.328 0.290 0.000 1.187 208 H CA 0.714 56.939 56.048 0.294 0.000 1.144 208 H CB -1.820 28.125 29.762 0.305 0.000 1.354 208 H HN 0.318 nan 8.280 nan 0.000 0.395 209 V N -0.557 119.559 119.914 0.337 0.000 2.398 209 V HA 0.636 4.754 4.120 -0.003 0.000 0.286 209 V C 0.965 177.333 176.094 0.457 0.000 1.026 209 V CA -0.250 62.230 62.300 0.300 0.000 0.868 209 V CB 2.074 33.989 31.823 0.154 0.000 0.982 209 V HN 0.389 nan 8.190 nan 0.000 0.443 210 S N 3.489 119.398 115.700 0.348 0.000 2.655 210 S HA 0.245 4.713 4.470 -0.003 0.000 0.265 210 S C 0.502 174.960 174.600 -0.236 0.000 1.240 210 S CA -0.011 58.361 58.200 0.285 0.000 0.986 210 S CB 0.713 64.058 63.200 0.241 0.000 0.985 210 S HN 1.020 nan 8.310 nan 0.000 0.562 211 W N 1.506 122.135 121.300 -1.118 0.000 2.358 211 W HA -0.104 4.555 4.660 -0.003 0.000 0.303 211 W C 1.900 178.008 176.519 -0.685 0.000 1.208 211 W CA 1.773 58.209 57.345 -1.515 0.000 1.274 211 W CB -0.439 28.067 29.460 -1.590 0.000 1.138 211 W HN 0.711 nan 8.180 nan 0.000 0.515 212 N N 0.497 119.140 118.700 -0.095 0.000 2.166 212 N HA -0.186 4.552 4.740 -0.003 0.000 0.186 212 N C 1.104 176.522 175.510 -0.154 0.000 1.019 212 N CA 1.868 54.877 53.050 -0.069 0.000 0.856 212 N CB -0.833 37.735 38.487 0.135 0.000 0.993 212 N HN 0.231 nan 8.380 nan 0.000 0.426 213 D N 1.283 121.661 120.400 -0.037 0.000 2.117 213 D HA -0.083 4.555 4.640 -0.003 0.000 0.197 213 D C 1.882 178.009 176.300 -0.288 0.000 0.987 213 D CA 1.051 55.092 54.000 0.068 0.000 0.829 213 D CB -0.277 40.706 40.800 0.305 0.000 0.961 213 D HN 0.226 nan 8.370 nan 0.000 0.460 214 A N 0.676 123.114 122.820 -0.637 0.000 1.898 214 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 214 A C 2.557 179.651 177.584 -0.817 0.000 1.181 214 A CA 1.116 52.394 52.037 -1.266 0.000 0.620 214 A CB -0.734 17.421 19.000 -1.409 0.000 0.819 214 A HN 0.140 nan 8.150 nan 0.000 0.442 215 V N -0.059 119.380 119.914 -0.791 0.000 2.343 215 V HA -0.246 3.872 4.120 -0.003 0.000 0.247 215 V C 3.047 178.894 176.094 -0.413 0.000 1.051 215 V CA 1.868 63.782 62.300 -0.643 0.000 1.036 215 V CB -1.221 30.104 31.823 -0.829 0.000 0.654 215 V HN 0.620 nan 8.190 nan 0.000 0.451 216 A N -0.707 121.869 122.820 -0.407 0.000 1.883 216 A HA -0.292 4.026 4.320 -0.003 0.000 0.217 216 A C 2.171 179.430 177.584 -0.543 0.000 1.186 216 A CA 2.264 54.076 52.037 -0.376 0.000 0.624 216 A CB -0.846 17.849 19.000 -0.509 0.000 0.822 216 A HN 0.640 nan 8.150 nan 0.000 0.444 217 Y N 0.207 119.941 120.300 -0.943 0.000 2.114 217 Y HA -0.303 4.245 4.550 -0.003 0.000 0.284 217 Y C 2.653 178.350 175.900 -0.338 0.000 1.143 217 Y CA 1.805 59.208 58.100 -1.162 0.000 1.135 217 Y CB -0.806 37.285 38.460 -0.616 0.000 0.980 217 Y HN 0.381 nan 8.280 nan 0.000 0.499 218 c N -0.205 118.387 118.600 -0.015 0.000 2.429 218 c HA -0.182 4.386 4.570 -0.003 0.000 0.277 218 c C 2.633 176.657 174.090 -0.110 0.000 1.262 218 c CA 1.830 58.193 56.329 0.057 0.000 1.733 218 c CB -1.406 41.169 42.510 0.108 0.000 2.010 218 c HN 0.669 nan 8.230 nan 0.000 0.483 219 T N -0.537 113.930 114.554 -0.144 0.000 2.821 219 T HA -0.219 4.129 4.350 -0.003 0.000 0.267 219 T C 1.428 176.071 174.700 -0.095 0.000 1.046 219 T CA 1.539 63.573 62.100 -0.111 0.000 1.139 219 T CB -0.385 68.424 68.868 -0.100 0.000 0.871 219 T HN 0.805 nan 8.240 nan 0.000 0.454 220 W N 2.389 123.504 121.300 -0.309 0.000 2.342 220 W HA -0.066 4.592 4.660 -0.003 0.000 0.297 220 W C 2.243 178.600 176.519 -0.270 0.000 1.213 220 W CA 0.980 58.177 57.345 -0.247 0.000 1.251 220 W CB -0.365 28.955 29.460 -0.234 0.000 1.136 220 W HN 0.194 nan 8.180 nan 0.000 0.526 221 A N 0.046 122.632 122.820 -0.391 0.000 2.238 221 A HA 0.374 4.692 4.320 -0.003 0.000 0.208 221 A C 1.722 179.095 177.584 -0.352 0.000 1.177 221 A CA 1.029 52.742 52.037 -0.540 0.000 0.804 221 A CB -1.183 17.600 19.000 -0.361 0.000 0.823 221 A HN 1.011 nan 8.150 nan 0.000 0.482 222 G N -0.818 107.821 108.800 -0.268 0.000 2.137 222 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.237 222 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.237 222 G C 0.181 175.021 174.900 -0.100 0.000 1.002 222 G CA 0.807 45.801 45.100 -0.178 0.000 0.702 222 G HN 0.637 nan 8.290 nan 0.000 0.515 223 K N -1.015 119.341 120.400 -0.072 0.000 2.082 223 K HA 0.882 5.200 4.320 -0.003 0.000 0.242 223 K C 0.524 177.126 176.600 0.003 0.000 1.070 223 K CA -0.844 55.443 56.287 0.000 0.000 0.892 223 K CB 1.204 33.736 32.500 0.054 0.000 1.417 223 K HN 0.470 nan 8.250 nan 0.000 0.541 224 R N -0.477 120.052 120.500 0.047 0.000 2.747 224 R HA 0.428 4.766 4.340 -0.003 0.000 0.272 224 R C -1.262 175.074 176.300 0.062 0.000 1.032 224 R CA -0.961 55.147 56.100 0.013 0.000 0.896 224 R CB 0.291 30.597 30.300 0.010 0.000 1.253 224 R HN 0.294 nan 8.270 nan 0.000 0.461 225 L N 1.942 123.164 121.223 -0.003 0.000 2.452 225 L HA 0.380 4.718 4.340 -0.003 0.000 0.267 225 L C -1.782 175.168 176.870 0.133 0.000 1.188 225 L CA -1.875 53.008 54.840 0.072 0.000 0.821 225 L CB 0.677 42.712 42.059 -0.041 0.000 1.102 225 L HN 0.489 nan 8.230 nan 0.000 0.470 226 P HA 0.108 nan 4.420 nan 0.000 0.277 226 P C -0.574 176.843 177.300 0.196 0.000 1.240 226 P CA -0.471 62.758 63.100 0.215 0.000 0.798 226 P CB 0.730 32.651 31.700 0.368 0.000 0.979 227 T N -2.274 112.350 114.554 0.117 0.000 2.766 227 T HA 0.034 4.382 4.350 -0.003 0.000 0.295 227 T C 1.263 176.099 174.700 0.226 0.000 1.024 227 T CA -0.250 61.934 62.100 0.139 0.000 1.018 227 T CB 0.504 69.415 68.868 0.072 0.000 1.002 227 T HN 0.537 nan 8.240 nan 0.000 0.532 228 E N 0.538 120.865 120.200 0.212 0.000 2.077 228 E HA -0.165 4.183 4.350 -0.003 0.000 0.193 228 E C 2.343 179.130 176.600 0.313 0.000 0.989 228 E CA 1.147 57.695 56.400 0.248 0.000 0.800 228 E CB -0.554 29.249 29.700 0.172 0.000 0.746 228 E HN 0.810 nan 8.360 nan 0.000 0.452 229 A N 1.072 124.041 122.820 0.249 0.000 1.902 229 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 229 A C 1.928 179.694 177.584 0.304 0.000 1.181 229 A CA 1.700 53.937 52.037 0.333 0.000 0.623 229 A CB -0.526 18.625 19.000 0.252 0.000 0.818 229 A HN 0.321 nan 8.150 nan 0.000 0.443 230 E N -1.677 118.630 120.200 0.178 0.000 2.058 230 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 230 E C 1.763 178.553 176.600 0.316 0.000 0.997 230 E CA 1.361 57.838 56.400 0.128 0.000 0.801 230 E CB -0.256 29.310 29.700 -0.222 0.000 0.746 230 E HN 0.836 nan 8.360 nan 0.000 0.450 231 W N 1.955 123.358 121.300 0.172 0.000 2.333 231 W HA -0.228 4.430 4.660 -0.003 0.000 0.316 231 W C 2.273 178.871 176.519 0.133 0.000 1.215 231 W CA 1.987 59.440 57.345 0.180 0.000 1.278 231 W CB 0.019 29.587 29.460 0.180 0.000 1.154 231 W HN 0.042 nan 8.180 nan 0.000 0.486 232 E N -1.180 119.349 120.200 0.548 0.000 2.072 232 E HA -0.331 4.018 4.350 -0.003 0.000 0.191 232 E C 2.166 178.764 176.600 -0.003 0.000 0.985 232 E CA 1.525 58.159 56.400 0.390 0.000 0.801 232 E CB -0.747 29.241 29.700 0.480 0.000 0.750 232 E HN 0.382 nan 8.360 nan 0.000 0.452 233 Y N 1.355 121.386 120.300 -0.448 0.000 2.114 233 Y HA -0.258 4.290 4.550 -0.003 0.000 0.282 233 Y C 2.356 178.095 175.900 -0.268 0.000 1.165 233 Y CA 2.014 59.596 58.100 -0.863 0.000 1.148 233 Y CB -0.603 37.281 38.460 -0.960 0.000 0.972 233 Y HN 0.006 nan 8.280 nan 0.000 0.504 234 S N -1.001 114.579 115.700 -0.201 0.000 2.368 234 S HA -0.245 4.223 4.470 -0.003 0.000 0.224 234 S C 2.333 176.733 174.600 -0.332 0.000 1.029 234 S CA 1.147 59.230 58.200 -0.195 0.000 0.988 234 S CB -1.214 61.893 63.200 -0.156 0.000 0.838 234 S HN 0.746 nan 8.310 nan 0.000 0.462 235 c N 2.682 120.979 118.600 -0.506 0.000 2.401 235 c HA -0.092 4.476 4.570 -0.003 0.000 0.276 235 c C 2.688 176.569 174.090 -0.349 0.000 1.233 235 c CA 1.060 57.073 56.329 -0.526 0.000 1.753 235 c CB -1.244 40.888 42.510 -0.631 0.000 2.029 235 c HN 0.514 nan 8.230 nan 0.000 0.478 236 R N 0.028 120.343 120.500 -0.309 0.000 2.189 236 R HA 0.079 4.417 4.340 -0.003 0.000 0.223 236 R C 1.702 177.744 176.300 -0.429 0.000 1.092 236 R CA 0.886 56.821 56.100 -0.275 0.000 0.989 236 R CB -0.540 29.675 30.300 -0.141 0.000 0.876 236 R HN 0.707 nan 8.270 nan 0.000 0.457 237 G N 0.254 108.607 108.800 -0.745 0.000 2.305 237 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.287 237 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.287 237 G C 0.740 174.963 174.900 -1.128 0.000 1.036 237 G CA 0.600 44.957 45.100 -1.239 0.000 0.887 237 G HN 0.608 nan 8.290 nan 0.000 0.505 238 G N -2.206 106.039 108.800 -0.924 0.000 2.159 238 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.256 238 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.256 238 G C 0.380 175.202 174.900 -0.131 0.000 0.977 238 G CA 0.598 45.494 45.100 -0.340 0.000 0.652 238 G HN 1.375 nan 8.290 nan 0.000 0.531 239 L N -0.082 121.054 121.223 -0.146 0.000 2.344 239 L HA 0.675 5.013 4.340 -0.003 0.000 0.272 239 L C 0.407 177.303 176.870 0.043 0.000 1.035 239 L CA -1.325 53.490 54.840 -0.041 0.000 0.807 239 L CB 1.470 43.479 42.059 -0.083 0.000 1.237 239 L HN 0.274 nan 8.230 nan 0.000 0.442 240 H N 2.755 121.816 119.070 -0.015 0.000 2.488 240 H HA 0.268 4.822 4.556 -0.003 0.000 0.322 240 H C -0.050 175.266 175.328 -0.020 0.000 1.078 240 H CA -0.299 55.758 56.048 0.015 0.000 1.260 240 H CB 0.685 30.463 29.762 0.026 0.000 1.425 240 H HN 0.566 nan 8.280 nan 0.000 0.471 241 N N 2.873 121.246 118.700 -0.546 0.000 2.735 241 N HA -0.194 4.544 4.740 -0.003 0.000 0.248 241 N C -0.943 174.388 175.510 -0.298 0.000 1.083 241 N CA 0.592 53.338 53.050 -0.507 0.000 0.703 241 N CB -0.621 37.420 38.487 -0.742 0.000 1.005 241 N HN 0.612 nan 8.380 nan 0.000 0.550 242 R N 0.084 120.433 120.500 -0.251 0.000 2.643 242 R HA 0.395 4.733 4.340 -0.003 0.000 0.272 242 R C 1.733 177.801 176.300 -0.387 0.000 0.995 242 R CA -0.799 55.135 56.100 -0.277 0.000 1.032 242 R CB 0.437 30.595 30.300 -0.236 0.000 1.126 242 R HN 0.054 nan 8.270 nan 0.000 0.505 243 L N 0.515 121.392 121.223 -0.576 0.000 2.056 243 L HA -0.015 4.323 4.340 -0.003 0.000 0.207 243 L C 0.148 176.457 176.870 -0.935 0.000 1.078 243 L CA 1.602 55.899 54.840 -0.906 0.000 0.749 243 L CB -0.111 41.055 42.059 -1.487 0.000 0.901 243 L HN 0.296 nan 8.230 nan 0.000 0.433 244 F N -2.225 117.427 119.950 -0.497 0.000 2.598 244 F HA 0.380 4.905 4.527 -0.003 0.000 0.327 244 F C -1.595 173.715 175.800 -0.816 0.000 1.057 244 F CA -2.644 54.849 58.000 -0.846 0.000 0.957 244 F CB -0.339 37.698 39.000 -1.606 0.000 1.278 244 F HN -0.400 nan 8.300 nan 0.000 0.484 245 P HA -0.158 nan 4.420 nan 0.000 0.218 245 P C 0.681 177.908 177.300 -0.123 0.000 1.146 245 P CA 1.914 64.860 63.100 -0.258 0.000 0.813 245 P CB -0.083 31.589 31.700 -0.047 0.000 0.778 246 W N -2.381 118.948 121.300 0.047 0.000 3.103 246 W HA 0.610 5.268 4.660 -0.003 0.000 0.325 246 W C 0.514 177.015 176.519 -0.030 0.000 1.170 246 W CA 0.438 57.777 57.345 -0.011 0.000 1.712 246 W CB -0.113 29.310 29.460 -0.062 0.000 1.068 246 W HN -0.012 nan 8.180 nan 0.000 0.592 247 G N 0.847 109.539 108.800 -0.180 0.000 2.320 247 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.274 247 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.274 247 G C -0.168 174.667 174.900 -0.108 0.000 1.324 247 G CA -0.091 44.971 45.100 -0.064 0.000 0.957 247 G HN -0.070 nan 8.290 nan 0.000 0.481 248 N N 0.132 118.830 118.700 -0.003 0.000 2.254 248 N HA 0.138 4.876 4.740 -0.003 0.000 0.190 248 N C 0.195 175.850 175.510 0.241 0.000 1.107 248 N CA 0.419 53.449 53.050 -0.032 0.000 0.869 248 N CB 0.440 38.885 38.487 -0.071 0.000 0.983 248 N HN 0.287 nan 8.380 nan 0.000 0.487 249 K N 1.261 121.861 120.400 0.332 0.000 2.201 249 K HA 0.122 4.440 4.320 -0.003 0.000 0.278 249 K C 0.983 177.870 176.600 0.478 0.000 1.027 249 K CA -0.452 56.032 56.287 0.329 0.000 0.909 249 K CB 2.252 34.849 32.500 0.162 0.000 1.062 249 K HN -0.081 nan 8.250 nan 0.000 0.465 250 L N 2.926 124.346 121.223 0.328 0.000 2.056 250 L HA -0.146 4.192 4.340 -0.003 0.000 0.207 250 L C 0.465 177.315 176.870 -0.033 0.000 1.078 250 L CA 2.000 56.878 54.840 0.063 0.000 0.749 250 L CB 0.018 42.088 42.059 0.019 0.000 0.901 250 L HN 0.587 nan 8.230 nan 0.000 0.433 251 Q N 1.337 121.086 119.800 -0.086 0.000 2.788 251 Q HA 0.306 4.644 4.340 -0.003 0.000 0.261 251 Q C -2.317 173.568 176.000 -0.191 0.000 1.029 251 Q CA -2.102 53.565 55.803 -0.227 0.000 0.848 251 Q CB 0.878 29.456 28.738 -0.265 0.000 1.185 251 Q HN 0.232 nan 8.270 nan 0.000 0.482 252 P HA -0.025 nan 4.420 nan 0.000 0.268 252 P C -0.510 176.693 177.300 -0.163 0.000 1.204 252 P CA 0.158 63.118 63.100 -0.234 0.000 0.768 252 P CB 0.671 32.116 31.700 -0.424 0.000 0.842 253 K N 2.077 122.429 120.400 -0.080 0.000 3.130 253 K HA -0.204 4.114 4.320 -0.003 0.000 0.282 253 K C 0.981 177.559 176.600 -0.036 0.000 1.145 253 K CA 0.744 57.009 56.287 -0.037 0.000 0.831 253 K CB -2.380 30.114 32.500 -0.011 0.000 1.226 253 K HN 0.929 nan 8.250 nan 0.000 0.478 254 G N 0.100 108.861 108.800 -0.065 0.000 2.153 254 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.252 254 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.252 254 G C -0.207 174.638 174.900 -0.092 0.000 0.994 254 G CA 0.838 45.893 45.100 -0.075 0.000 0.698 254 G HN 0.449 nan 8.290 nan 0.000 0.521 255 Q N -0.081 119.672 119.800 -0.078 0.000 2.274 255 Q HA 0.492 4.830 4.340 -0.003 0.000 0.260 255 Q C -0.176 175.784 176.000 -0.067 0.000 0.974 255 Q CA -0.922 54.878 55.803 -0.006 0.000 0.876 255 Q CB 1.360 30.183 28.738 0.141 0.000 1.297 255 Q HN 0.473 nan 8.270 nan 0.000 0.446 256 H N 1.433 120.556 119.070 0.087 0.000 2.722 256 H HA 0.022 4.576 4.556 -0.003 0.000 0.328 256 H C -0.423 174.933 175.328 0.047 0.000 1.067 256 H CA 0.614 56.691 56.048 0.048 0.000 1.447 256 H CB 0.746 30.584 29.762 0.127 0.000 1.469 256 H HN 0.721 nan 8.280 nan 0.000 0.544 257 Y N 0.437 120.474 120.300 -0.439 0.000 2.481 257 Y HA 0.394 4.943 4.550 -0.003 0.000 0.247 257 Y C 0.543 176.003 175.900 -0.733 0.000 1.151 257 Y CA 0.060 57.721 58.100 -0.730 0.000 1.238 257 Y CB 1.014 38.398 38.460 -1.793 0.000 1.179 257 Y HN 0.694 nan 8.280 nan 0.000 0.524 258 A N -0.164 122.198 122.820 -0.763 0.000 2.612 258 A HA 0.491 4.809 4.320 -0.003 0.000 0.293 258 A C -1.549 175.435 177.584 -1.000 0.000 1.075 258 A CA -0.862 50.699 52.037 -0.794 0.000 0.680 258 A CB 0.739 19.650 19.000 -0.150 0.000 1.279 258 A HN -0.005 nan 8.150 nan 0.000 0.411 259 N N 1.035 119.295 118.700 -0.733 0.000 2.500 259 N HA 0.543 5.281 4.740 -0.003 0.000 0.236 259 N C -0.266 175.185 175.510 -0.100 0.000 1.022 259 N CA -0.170 52.687 53.050 -0.322 0.000 0.935 259 N CB -0.221 38.229 38.487 -0.062 0.000 1.147 259 N HN 0.714 nan 8.380 nan 0.000 0.512 260 I N -1.572 118.942 120.570 -0.092 0.000 3.690 260 I HA 0.669 4.837 4.170 -0.003 0.000 0.280 260 I C -0.585 175.624 176.117 0.153 0.000 1.145 260 I CA -1.175 60.119 61.300 -0.010 0.000 1.144 260 I CB 1.219 39.065 38.000 -0.257 0.000 1.378 260 I HN 0.198 nan 8.210 nan 0.000 0.478 261 W N 1.932 123.247 121.300 0.025 0.000 2.376 261 W HA 0.511 5.169 4.660 -0.002 0.000 0.322 261 W C -1.477 175.145 176.519 0.172 0.000 1.160 261 W CA -0.091 57.326 57.345 0.120 0.000 1.218 261 W CB 1.816 31.365 29.460 0.149 0.000 1.205 261 W HN 0.564 nan 8.180 nan 0.000 0.559 262 Q N 2.652 122.460 119.800 0.014 0.000 2.353 262 Q HA 0.705 5.043 4.340 -0.003 0.000 0.268 262 Q C 0.174 176.172 176.000 -0.003 0.000 1.045 262 Q CA 0.098 55.986 55.803 0.141 0.000 0.811 262 Q CB 2.127 30.886 28.738 0.034 0.000 1.305 262 Q HN 0.816 nan 8.270 nan 0.000 0.447 263 G N 1.069 109.994 108.800 0.209 0.000 2.342 263 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.220 263 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.220 263 G C -1.377 173.664 174.900 0.236 0.000 1.243 263 G CA -0.848 44.350 45.100 0.163 0.000 1.083 263 G HN 0.619 nan 8.290 nan 0.000 0.500 264 E N -0.120 120.227 120.200 0.246 0.000 2.055 264 E HA 0.545 4.893 4.350 -0.003 0.000 0.274 264 E C -0.671 176.015 176.600 0.143 0.000 0.949 264 E CA -0.785 55.685 56.400 0.116 0.000 0.775 264 E CB 0.406 30.143 29.700 0.061 0.000 1.097 264 E HN 0.517 nan 8.360 nan 0.000 0.404 265 F N 7.017 126.754 119.950 -0.354 0.000 2.443 265 F HA 0.307 4.832 4.527 -0.003 0.000 0.353 265 F C -1.564 173.873 175.800 -0.606 0.000 1.101 265 F CA -1.866 55.626 58.000 -0.845 0.000 1.226 265 F CB 1.167 39.328 39.000 -1.398 0.000 1.140 265 F HN 0.440 nan 8.300 nan 0.000 0.557 266 P HA 0.006 nan 4.420 nan 0.000 0.267 266 P C 1.032 178.104 177.300 -0.380 0.000 1.289 266 P CA 0.580 62.646 63.100 -1.722 0.000 0.866 266 P CB 0.090 30.693 31.700 -1.827 0.000 1.309 267 V N -2.706 117.105 119.914 -0.172 0.000 2.453 267 V HA 0.100 4.218 4.120 -0.003 0.000 0.247 267 V C 0.685 176.849 176.094 0.117 0.000 1.048 267 V CA 1.287 63.576 62.300 -0.018 0.000 1.049 267 V CB -1.567 30.235 31.823 -0.035 0.000 0.672 267 V HN 0.006 nan 8.190 nan 0.000 0.457 268 T N 2.438 117.141 114.554 0.249 0.000 3.031 268 T HA 0.377 4.725 4.350 -0.003 0.000 0.305 268 T C -1.013 173.732 174.700 0.074 0.000 0.985 268 T CA -0.237 61.947 62.100 0.140 0.000 1.008 268 T CB 1.130 70.034 68.868 0.060 0.000 1.005 268 T HN 0.375 nan 8.240 nan 0.000 0.444 269 N N 2.004 120.467 118.700 -0.395 0.000 2.469 269 N HA 0.193 4.931 4.740 -0.003 0.000 0.253 269 N C 1.360 176.581 175.510 -0.483 0.000 0.970 269 N CA -0.409 52.022 53.050 -1.032 0.000 0.940 269 N CB 1.613 39.177 38.487 -1.539 0.000 1.128 269 N HN 0.681 nan 8.380 nan 0.000 0.503 270 T N 0.304 114.643 114.554 -0.357 0.000 3.035 270 T HA 0.084 4.432 4.350 -0.003 0.000 0.268 270 T C 1.282 175.864 174.700 -0.196 0.000 1.109 270 T CA 0.745 62.725 62.100 -0.199 0.000 1.119 270 T CB -0.424 68.375 68.868 -0.116 0.000 0.900 270 T HN 0.647 nan 8.240 nan 0.000 0.503 271 G N 1.501 110.153 108.800 -0.245 0.000 2.179 271 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.257 271 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.257 271 G C 0.484 175.274 174.900 -0.183 0.000 1.010 271 G CA 0.721 45.703 45.100 -0.196 0.000 0.736 271 G HN 0.662 nan 8.290 nan 0.000 0.513 272 E N 0.522 120.617 120.200 -0.176 0.000 2.130 272 E HA -0.229 4.119 4.350 -0.003 0.000 0.196 272 E C 1.983 178.410 176.600 -0.289 0.000 0.998 272 E CA 1.737 58.040 56.400 -0.162 0.000 0.806 272 E CB -0.126 29.525 29.700 -0.082 0.000 0.738 272 E HN 0.651 nan 8.360 nan 0.000 0.459 273 D N -1.646 118.493 120.400 -0.435 0.000 2.363 273 D HA 0.035 4.673 4.640 -0.003 0.000 0.226 273 D C 1.213 177.496 176.300 -0.028 0.000 1.020 273 D CA 0.873 54.600 54.000 -0.454 0.000 0.892 273 D CB 0.335 40.851 40.800 -0.473 0.000 0.900 273 D HN 0.349 nan 8.370 nan 0.000 0.531 274 G N -1.152 107.525 108.800 -0.205 0.000 2.195 274 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.224 274 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.224 274 G C -0.116 174.175 174.900 -1.015 0.000 0.990 274 G CA -0.130 44.643 45.100 -0.545 0.000 0.639 274 G HN 0.279 nan 8.290 nan 0.000 0.514 275 F N 0.339 120.279 119.950 -0.018 0.000 2.585 275 F HA 0.535 5.061 4.527 -0.003 0.000 0.319 275 F C 0.936 176.700 175.800 -0.061 0.000 1.165 275 F CA -0.775 57.216 58.000 -0.014 0.000 0.949 275 F CB 1.656 40.683 39.000 0.045 0.000 1.218 275 F HN -0.030 nan 8.300 nan 0.000 0.453 276 Q N 1.819 121.643 119.800 0.040 0.000 2.033 276 Q HA 0.115 4.453 4.340 -0.003 0.000 0.196 276 Q C 1.584 177.555 176.000 -0.047 0.000 0.970 276 Q CA 1.193 56.976 55.803 -0.033 0.000 0.828 276 Q CB 0.107 28.808 28.738 -0.063 0.000 0.895 276 Q HN 0.926 nan 8.270 nan 0.000 0.440 277 G N 0.322 109.035 108.800 -0.146 0.000 2.975 277 G HA2 0.165 4.123 3.960 -0.003 0.000 0.159 277 G HA3 0.165 4.123 3.960 -0.003 0.000 0.159 277 G C -0.011 174.527 174.900 -0.604 0.000 1.525 277 G CA 0.152 44.863 45.100 -0.647 0.000 1.075 277 G HN 0.327 nan 8.290 nan 0.000 0.574 278 T N -1.902 112.399 114.554 -0.422 0.000 2.748 278 T HA 0.550 4.898 4.350 -0.003 0.000 0.304 278 T C 0.119 174.760 174.700 -0.098 0.000 1.041 278 T CA 0.236 62.276 62.100 -0.100 0.000 1.033 278 T CB 1.220 70.156 68.868 0.114 0.000 0.995 278 T HN 1.078 nan 8.240 nan 0.000 0.536 279 A N 1.460 123.980 122.820 -0.500 0.000 2.350 279 A HA 0.805 5.123 4.320 -0.003 0.000 0.318 279 A C -2.792 174.105 177.584 -1.144 0.000 1.132 279 A CA -2.502 48.838 52.037 -1.163 0.000 0.811 279 A CB 0.587 18.677 19.000 -1.517 0.000 1.313 279 A HN 0.671 nan 8.150 nan 0.000 0.454 280 P HA 0.053 nan 4.420 nan 0.000 0.267 280 P C 1.287 178.303 177.300 -0.473 0.000 1.201 280 P CA 0.285 62.985 63.100 -0.667 0.000 0.775 280 P CB 0.370 31.848 31.700 -0.370 0.000 0.854 281 V N -0.556 119.096 119.914 -0.437 0.000 2.759 281 V HA -0.157 3.961 4.120 -0.003 0.000 0.256 281 V C 1.039 176.964 176.094 -0.281 0.000 1.080 281 V CA 2.091 64.191 62.300 -0.334 0.000 1.101 281 V CB -1.340 30.258 31.823 -0.374 0.000 0.698 281 V HN 0.516 nan 8.190 nan 0.000 0.477 282 D N 0.737 120.844 120.400 -0.489 0.000 2.388 282 D HA 0.377 5.015 4.640 -0.003 0.000 0.221 282 D C 0.731 176.913 176.300 -0.196 0.000 1.133 282 D CA 0.369 54.106 54.000 -0.438 0.000 0.831 282 D CB 0.003 40.447 40.800 -0.592 0.000 0.962 282 D HN 0.671 nan 8.370 nan 0.000 0.502 283 A N 0.065 122.798 122.820 -0.144 0.000 2.332 283 A HA 0.551 4.869 4.320 -0.003 0.000 0.258 283 A C -0.078 177.557 177.584 0.084 0.000 1.087 283 A CA -0.353 51.575 52.037 -0.181 0.000 0.802 283 A CB -0.101 18.634 19.000 -0.442 0.000 1.042 283 A HN 0.154 nan 8.150 nan 0.000 0.489 284 F N -2.474 117.482 119.950 0.010 0.000 2.183 284 F HA -0.129 4.396 4.527 -0.003 0.000 0.318 284 F C -2.361 173.389 175.800 -0.083 0.000 0.914 284 F CA 0.545 58.499 58.000 -0.076 0.000 0.912 284 F CB -1.451 37.485 39.000 -0.108 0.000 4.135 284 F HN 0.470 nan 8.300 nan 0.000 0.137 285 P HA 0.220 nan 4.420 nan 0.000 0.272 285 P C -2.389 174.721 177.300 -0.317 0.000 1.223 285 P CA -0.828 62.110 63.100 -0.270 0.000 0.784 285 P CB 0.297 31.626 31.700 -0.618 0.000 0.923 286 P HA 0.067 nan 4.420 nan 0.000 0.274 286 P C -0.456 176.674 177.300 -0.284 0.000 1.237 286 P CA -0.139 62.505 63.100 -0.759 0.000 0.793 286 P CB 0.484 31.700 31.700 -0.807 0.000 0.977 287 N N 0.006 118.574 118.700 -0.220 0.000 2.374 287 N HA 0.074 4.812 4.740 -0.003 0.000 0.284 287 N C 1.542 176.966 175.510 -0.144 0.000 1.280 287 N CA 0.064 53.056 53.050 -0.097 0.000 0.963 287 N CB -1.113 37.311 38.487 -0.104 0.000 1.141 287 N HN 0.427 nan 8.380 nan 0.000 0.565 288 G N -1.666 107.019 108.800 -0.191 0.000 2.470 288 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.220 288 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.220 288 G C 0.338 175.179 174.900 -0.097 0.000 1.121 288 G CA 0.624 45.615 45.100 -0.183 0.000 0.766 288 G HN 0.558 nan 8.290 nan 0.000 0.553 289 Y N -0.200 119.991 120.300 -0.182 0.000 2.457 289 Y HA 0.359 4.907 4.550 -0.003 0.000 0.263 289 Y C 2.021 177.801 175.900 -0.199 0.000 1.164 289 Y CA -0.838 57.134 58.100 -0.214 0.000 1.274 289 Y CB 0.157 38.441 38.460 -0.294 0.000 1.097 289 Y HN 0.266 nan 8.280 nan 0.000 0.523 290 G N 0.160 108.918 108.800 -0.069 0.000 2.159 290 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.227 290 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.227 290 G C -0.109 174.673 174.900 -0.197 0.000 0.986 290 G CA -0.173 44.853 45.100 -0.123 0.000 0.651 290 G HN 0.206 nan 8.290 nan 0.000 0.523 291 L N 0.249 121.336 121.223 -0.227 0.000 2.334 291 L HA 0.649 4.987 4.340 -0.003 0.000 0.277 291 L C 0.125 176.817 176.870 -0.296 0.000 1.075 291 L CA -1.176 53.550 54.840 -0.191 0.000 0.804 291 L CB 0.813 42.776 42.059 -0.160 0.000 1.174 291 L HN 0.075 nan 8.230 nan 0.000 0.438 292 Y N 1.858 122.114 120.300 -0.074 0.000 2.360 292 Y HA 0.270 4.819 4.550 -0.003 0.000 0.337 292 Y C 0.751 176.684 175.900 0.055 0.000 1.039 292 Y CA -0.930 57.188 58.100 0.030 0.000 1.109 292 Y CB 1.155 39.687 38.460 0.121 0.000 1.201 292 Y HN 0.602 nan 8.280 nan 0.000 0.458 293 N N 1.662 120.480 118.700 0.196 0.000 2.725 293 N HA -0.260 4.478 4.740 -0.003 0.000 0.249 293 N C 0.954 176.547 175.510 0.139 0.000 1.103 293 N CA 0.836 53.977 53.050 0.153 0.000 0.707 293 N CB -0.818 37.757 38.487 0.146 0.000 1.043 293 N HN 0.748 nan 8.380 nan 0.000 0.553 294 I N 0.225 120.855 120.570 0.100 0.000 2.315 294 I HA -0.133 4.035 4.170 -0.003 0.000 0.248 294 I C 1.107 177.356 176.117 0.221 0.000 1.117 294 I CA 1.001 62.346 61.300 0.075 0.000 1.404 294 I CB 0.238 38.122 38.000 -0.193 0.000 1.071 294 I HN 0.199 nan 8.210 nan 0.000 0.419 295 V N -0.594 119.428 119.914 0.180 0.000 2.612 295 V HA 0.869 4.987 4.120 -0.003 0.000 0.301 295 V C 0.481 176.639 176.094 0.106 0.000 1.046 295 V CA -0.306 62.104 62.300 0.184 0.000 0.946 295 V CB 0.370 32.315 31.823 0.203 0.000 1.003 295 V HN 0.647 nan 8.190 nan 0.000 0.459 296 G N 2.693 111.504 108.800 0.017 0.000 2.796 296 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.226 296 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.226 296 G C 0.081 174.981 174.900 0.001 0.000 1.381 296 G CA 1.060 46.139 45.100 -0.035 0.000 0.867 296 G HN 2.220 nan 8.290 nan 0.000 0.552 297 N N -2.151 116.578 118.700 0.049 0.000 2.805 297 N HA -0.035 4.703 4.740 -0.003 0.000 0.199 297 N C 0.667 176.298 175.510 0.202 0.000 0.547 297 N CA 3.657 56.785 53.050 0.130 0.000 1.738 297 N CB -1.481 37.039 38.487 0.056 0.000 1.508 297 N HN 2.471 nan 8.380 nan 0.000 0.380 298 A N -0.961 121.948 122.820 0.148 0.000 2.324 298 A HA 0.573 4.891 4.320 -0.003 0.000 0.330 298 A C -0.551 177.104 177.584 0.118 0.000 1.165 298 A CA -0.282 51.858 52.037 0.172 0.000 0.813 298 A CB 0.182 19.287 19.000 0.174 0.000 1.197 298 A HN 0.399 nan 8.150 nan 0.000 0.484 299 W N 0.866 122.171 121.300 0.008 0.000 2.160 299 W HA 0.297 4.955 4.660 -0.003 0.000 0.352 299 W C 0.543 177.023 176.519 -0.064 0.000 1.288 299 W CA 0.961 58.263 57.345 -0.071 0.000 1.279 299 W CB 0.480 29.820 29.460 -0.202 0.000 1.181 299 W HN 0.595 nan 8.180 nan 0.000 0.593 300 E N 1.382 121.713 120.200 0.217 0.000 2.246 300 E HA 0.136 4.484 4.350 -0.003 0.000 0.266 300 E C -1.269 175.399 176.600 0.114 0.000 0.880 300 E CA -0.892 55.626 56.400 0.197 0.000 0.762 300 E CB 0.960 30.869 29.700 0.347 0.000 1.180 300 E HN 0.312 nan 8.360 nan 0.000 0.416 301 W N 2.274 123.703 121.300 0.214 0.000 2.170 301 W HA 0.094 4.752 4.660 -0.003 0.000 0.342 301 W C 1.062 177.670 176.519 0.149 0.000 1.294 301 W CA 0.149 57.599 57.345 0.176 0.000 1.246 301 W CB 0.809 30.369 29.460 0.166 0.000 1.156 301 W HN 0.411 nan 8.180 nan 0.000 0.572 302 T N -2.158 112.679 114.554 0.471 0.000 2.910 302 T HA 0.314 4.662 4.350 -0.003 0.000 0.287 302 T C 0.937 175.907 174.700 0.449 0.000 1.050 302 T CA -0.286 62.025 62.100 0.351 0.000 1.011 302 T CB 1.340 70.346 68.868 0.229 0.000 1.195 302 T HN 0.405 nan 8.240 nan 0.000 0.540 303 S N -0.668 115.225 115.700 0.322 0.000 2.489 303 S HA 0.070 4.538 4.470 -0.003 0.000 0.228 303 S C 0.096 174.831 174.600 0.224 0.000 0.995 303 S CA 0.055 58.468 58.200 0.354 0.000 0.934 303 S CB -0.698 62.612 63.200 0.184 0.000 0.771 303 S HN 0.758 nan 8.310 nan 0.000 0.522 304 D N 1.395 121.897 120.400 0.169 0.000 2.382 304 D HA 0.306 4.944 4.640 -0.003 0.000 0.245 304 D C -0.466 175.858 176.300 0.039 0.000 1.120 304 D CA -0.188 53.873 54.000 0.102 0.000 0.890 304 D CB 0.262 41.161 40.800 0.164 0.000 1.201 304 D HN 0.433 nan 8.370 nan 0.000 0.433 305 W N 1.686 123.022 121.300 0.061 0.000 2.158 305 W HA 0.099 4.757 4.660 -0.003 0.000 0.339 305 W C 0.628 177.232 176.519 0.141 0.000 1.294 305 W CA -0.929 56.444 57.345 0.045 0.000 1.231 305 W CB 0.444 29.911 29.460 0.011 0.000 1.143 305 W HN 0.281 nan 8.180 nan 0.000 0.571 306 W N 4.332 125.806 121.300 0.289 0.000 2.287 306 W HA 0.408 5.066 4.660 -0.003 0.000 0.313 306 W C -0.886 175.701 176.519 0.113 0.000 1.267 306 W CA -0.070 57.369 57.345 0.157 0.000 1.201 306 W CB 1.379 30.898 29.460 0.097 0.000 1.196 306 W HN 0.224 nan 8.180 nan 0.000 0.536 307 T N 4.038 118.315 114.554 -0.462 0.000 2.896 307 T HA 0.345 4.693 4.350 -0.003 0.000 0.297 307 T C 0.271 174.347 174.700 -1.040 0.000 1.108 307 T CA -0.408 61.345 62.100 -0.578 0.000 1.004 307 T CB 1.413 70.148 68.868 -0.222 0.000 1.159 307 T HN 0.503 nan 8.240 nan 0.000 0.499 308 V N 0.589 119.952 119.914 -0.919 0.000 3.578 308 V HA 0.501 4.619 4.120 -0.003 0.000 0.290 308 V C 0.210 175.616 176.094 -1.146 0.000 1.376 308 V CA 0.087 61.796 62.300 -0.984 0.000 1.083 308 V CB -0.585 30.845 31.823 -0.655 0.000 0.911 308 V HN 0.786 nan 8.190 nan 0.000 0.433 309 H N 2.718 121.363 119.070 -0.708 0.000 2.685 309 H HA 0.537 5.091 4.556 -0.003 0.000 0.286 309 H C -0.680 174.327 175.328 -0.535 0.000 1.102 309 H CA -0.257 55.484 56.048 -0.511 0.000 1.254 309 H CB 0.262 29.863 29.762 -0.268 0.000 1.397 309 H HN 0.520 nan 8.280 nan 0.000 0.473 310 H N 0.823 119.864 119.070 -0.049 0.000 2.469 310 H HA 0.139 4.693 4.556 -0.003 0.000 0.342 310 H C 0.392 175.700 175.328 -0.033 0.000 1.115 310 H CA -0.501 55.515 56.048 -0.054 0.000 1.204 310 H CB 1.937 31.645 29.762 -0.090 0.000 1.492 310 H HN 0.417 nan 8.280 nan 0.000 0.499 311 S N 0.810 116.560 115.700 0.084 0.000 2.585 311 S HA 0.071 4.539 4.470 -0.003 0.000 0.273 311 S C 1.500 176.113 174.600 0.020 0.000 1.339 311 S CA -0.353 57.868 58.200 0.034 0.000 1.028 311 S CB 0.491 63.699 63.200 0.014 0.000 0.906 311 S HN 0.518 nan 8.310 nan 0.000 0.528 312 V N 1.374 121.288 119.914 -0.000 0.000 3.573 312 V HA 0.179 4.297 4.120 -0.003 0.000 0.270 312 V C 0.831 176.907 176.094 -0.030 0.000 1.221 312 V CA 0.649 62.938 62.300 -0.019 0.000 1.163 312 V CB -1.568 30.244 31.823 -0.018 0.000 0.847 312 V HN 0.896 nan 8.190 nan 0.000 0.468 313 E N 1.183 121.369 120.200 -0.023 0.000 2.415 313 E HA 0.093 4.441 4.350 -0.003 0.000 0.262 313 E C -0.487 176.088 176.600 -0.042 0.000 1.038 313 E CA -0.365 56.018 56.400 -0.027 0.000 0.921 313 E CB 0.452 30.141 29.700 -0.019 0.000 0.950 313 E HN 0.665 nan 8.360 nan 0.000 0.438 314 E N 1.457 121.630 120.200 -0.044 0.000 2.373 314 E HA 0.132 4.480 4.350 -0.003 0.000 0.267 314 E C -0.342 176.230 176.600 -0.046 0.000 1.032 314 E CA 0.188 56.555 56.400 -0.055 0.000 0.889 314 E CB 1.096 30.767 29.700 -0.048 0.000 0.984 314 E HN 0.688 nan 8.360 nan 0.000 0.425 315 T N -0.293 114.228 114.554 -0.056 0.000 2.883 315 T HA 0.562 4.910 4.350 -0.003 0.000 0.296 315 T C -1.085 173.593 174.700 -0.036 0.000 1.117 315 T CA -0.995 61.082 62.100 -0.039 0.000 1.006 315 T CB 1.172 70.020 68.868 -0.034 0.000 1.191 315 T HN 0.219 nan 8.240 nan 0.000 0.508 316 L N 2.144 123.355 121.223 -0.021 0.000 2.343 316 L HA 0.571 4.909 4.340 -0.003 0.000 0.278 316 L C -0.250 176.614 176.870 -0.011 0.000 0.996 316 L CA 0.083 54.913 54.840 -0.017 0.000 0.831 316 L CB 0.623 42.675 42.059 -0.013 0.000 1.232 316 L HN 0.828 nan 8.230 nan 0.000 0.413 317 N N 3.310 122.002 118.700 -0.013 0.000 2.714 317 N HA -0.143 4.595 4.740 -0.003 0.000 0.252 317 N C -2.325 173.184 175.510 -0.002 0.000 1.014 317 N CA 0.796 53.835 53.050 -0.018 0.000 0.735 317 N CB -1.261 37.211 38.487 -0.025 0.000 0.924 317 N HN 0.540 nan 8.380 nan 0.000 0.540 318 P HA 0.069 nan 4.420 nan 0.000 0.269 318 P C 0.431 177.754 177.300 0.039 0.000 1.209 318 P CA 0.123 63.237 63.100 0.023 0.000 0.776 318 P CB 0.882 32.594 31.700 0.020 0.000 0.876 319 K N 0.787 121.218 120.400 0.051 0.000 2.374 319 K HA 0.320 4.638 4.320 -0.003 0.000 0.202 319 K C 0.909 177.567 176.600 0.097 0.000 1.040 319 K CA 0.264 56.592 56.287 0.068 0.000 1.085 319 K CB 0.330 32.869 32.500 0.066 0.000 0.873 319 K HN 0.862 nan 8.250 nan 0.000 0.539 320 G N 2.903 111.761 108.800 0.097 0.000 2.728 320 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.294 320 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.294 320 G C -2.778 172.207 174.900 0.141 0.000 1.342 320 G CA -1.075 44.100 45.100 0.125 0.000 0.866 320 G HN -0.001 nan 8.290 nan 0.000 0.534 321 P HA 0.299 nan 4.420 nan 0.000 0.274 321 P C -1.792 175.634 177.300 0.210 0.000 1.237 321 P CA -1.018 62.164 63.100 0.136 0.000 0.793 321 P CB 0.850 32.604 31.700 0.090 0.000 0.977 322 P HA -0.030 nan 4.420 nan 0.000 0.229 322 P C 0.234 177.602 177.300 0.115 0.000 1.160 322 P CA 0.794 63.989 63.100 0.159 0.000 0.777 322 P CB 0.302 32.047 31.700 0.074 0.000 0.814 323 S N -2.057 113.561 115.700 -0.136 0.000 2.651 323 S HA 0.830 5.298 4.470 -0.003 0.000 0.279 323 S C -0.228 173.788 174.600 -0.972 0.000 1.148 323 S CA -0.189 57.644 58.200 -0.612 0.000 0.837 323 S CB 2.228 65.215 63.200 -0.355 0.000 1.138 323 S HN 0.321 nan 8.310 nan 0.000 0.478 324 G N 0.201 108.103 108.800 -1.498 0.000 2.317 324 G HA2 0.415 4.373 3.960 -0.003 0.000 0.293 324 G HA3 0.415 4.373 3.960 -0.003 0.000 0.293 324 G C -0.768 173.474 174.900 -1.097 0.000 1.287 324 G CA -0.261 44.248 45.100 -0.985 0.000 0.850 324 G HN 0.875 nan 8.290 nan 0.000 0.515 325 K N -1.170 119.004 120.400 -0.376 0.000 2.474 325 K HA 0.377 4.695 4.320 -0.003 0.000 0.204 325 K C -0.630 176.078 176.600 0.180 0.000 1.220 325 K CA -0.030 56.178 56.287 -0.133 0.000 0.966 325 K CB 1.179 33.628 32.500 -0.086 0.000 1.049 325 K HN 0.256 nan 8.250 nan 0.000 0.554 326 D N 0.935 121.502 120.400 0.279 0.000 2.481 326 D HA 0.325 4.963 4.640 -0.003 0.000 0.244 326 D C -0.749 175.751 176.300 0.332 0.000 1.057 326 D CA -0.668 53.462 54.000 0.216 0.000 0.848 326 D CB 1.454 42.252 40.800 -0.004 0.000 1.388 326 D HN -0.097 nan 8.370 nan 0.000 0.475 327 R N 0.657 121.217 120.500 0.099 0.000 2.573 327 R HA 0.537 4.875 4.340 -0.003 0.000 0.272 327 R C -0.625 175.827 176.300 0.254 0.000 1.009 327 R CA -0.860 55.248 56.100 0.013 0.000 1.059 327 R CB 1.167 31.156 30.300 -0.518 0.000 1.112 327 R HN 0.238 nan 8.270 nan 0.000 0.517 328 V N 3.124 123.218 119.914 0.300 0.000 2.530 328 V HA 0.141 4.259 4.120 -0.003 0.000 0.282 328 V C 0.606 176.834 176.094 0.223 0.000 1.048 328 V CA -0.123 62.364 62.300 0.310 0.000 0.997 328 V CB 0.660 32.675 31.823 0.320 0.000 0.987 328 V HN 0.662 nan 8.190 nan 0.000 0.477 329 K N 4.574 124.983 120.400 0.015 0.000 2.267 329 K HA 0.796 5.114 4.320 -0.003 0.000 0.246 329 K C -1.138 175.470 176.600 0.014 0.000 0.954 329 K CA -1.195 55.035 56.287 -0.096 0.000 0.824 329 K CB 2.390 34.618 32.500 -0.452 0.000 1.167 329 K HN 0.317 nan 8.250 nan 0.000 0.431 330 K N 0.029 120.381 120.400 -0.080 0.000 2.482 330 K HA 0.430 4.748 4.320 -0.003 0.000 0.257 330 K C 0.189 176.551 176.600 -0.396 0.000 0.969 330 K CA -0.388 55.657 56.287 -0.403 0.000 0.842 330 K CB 1.759 33.297 32.500 -1.604 0.000 1.359 330 K HN 0.980 nan 8.250 nan 0.000 0.441 331 G N 0.179 108.729 108.800 -0.417 0.000 2.213 331 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.236 331 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.236 331 G C 0.556 175.144 174.900 -0.521 0.000 0.991 331 G CA 0.380 45.380 45.100 -0.166 0.000 0.629 331 G HN 1.313 nan 8.290 nan 0.000 0.517 332 G N -1.077 106.794 108.800 -1.549 0.000 2.796 332 G HA2 0.381 4.339 3.960 -0.003 0.000 0.226 332 G HA3 0.381 4.339 3.960 -0.003 0.000 0.226 332 G C 0.242 174.516 174.900 -1.045 0.000 1.381 332 G CA 1.139 45.306 45.100 -1.556 0.000 0.867 332 G HN 2.575 nan 8.290 nan 0.000 0.552 333 S N -2.264 113.089 115.700 -0.578 0.000 2.776 333 S HA 0.661 5.129 4.470 -0.003 0.000 0.292 333 S C 0.776 175.333 174.600 -0.071 0.000 1.187 333 S CA 0.378 58.419 58.200 -0.266 0.000 0.834 333 S CB 0.741 63.814 63.200 -0.211 0.000 1.199 333 S HN 2.193 nan 8.310 nan 0.000 0.514 334 Y N -0.133 120.200 120.300 0.056 0.000 2.569 334 Y HA 0.203 4.751 4.550 -0.003 0.000 0.293 334 Y C 1.689 177.721 175.900 0.220 0.000 1.144 334 Y CA 0.818 58.984 58.100 0.109 0.000 1.321 334 Y CB -0.470 38.072 38.460 0.137 0.000 0.982 334 Y HN 0.350 nan 8.280 nan 0.000 0.558 335 M N 0.045 119.561 119.600 -0.140 0.000 2.509 335 M HA 0.104 4.582 4.480 -0.003 0.000 0.250 335 M C 0.461 176.705 176.300 -0.092 0.000 1.132 335 M CA 0.234 55.509 55.300 -0.041 0.000 1.080 335 M CB -0.437 31.954 32.600 -0.349 0.000 1.408 335 M HN 0.092 nan 8.290 nan 0.000 0.484 336 S N 0.652 116.348 115.700 -0.006 0.000 2.576 336 S HA 0.204 4.673 4.470 -0.003 0.000 0.276 336 S C -0.124 174.582 174.600 0.177 0.000 1.339 336 S CA -0.077 58.155 58.200 0.053 0.000 1.039 336 S CB 0.847 64.152 63.200 0.176 0.000 0.902 336 S HN 0.358 nan 8.310 nan 0.000 0.516 337 H N 0.617 119.731 119.070 0.074 0.000 3.046 337 H HA 0.273 4.827 4.556 -0.003 0.000 0.361 337 H C 0.644 176.104 175.328 0.220 0.000 1.235 337 H CA -0.757 55.377 56.048 0.143 0.000 1.146 337 H CB 1.149 30.883 29.762 -0.047 0.000 1.859 337 H HN 0.543 nan 8.280 nan 0.000 0.548 338 R N 1.219 121.582 120.500 -0.229 0.000 2.117 338 R HA -0.148 4.190 4.340 -0.003 0.000 0.243 338 R C 1.825 178.086 176.300 -0.064 0.000 1.143 338 R CA 2.429 58.370 56.100 -0.265 0.000 0.968 338 R CB -0.407 29.640 30.300 -0.420 0.000 0.863 338 R HN 0.534 nan 8.270 nan 0.000 0.444 339 S N -2.142 113.701 115.700 0.237 0.000 2.489 339 S HA -0.079 4.389 4.470 -0.003 0.000 0.228 339 S C 1.556 176.295 174.600 0.232 0.000 0.995 339 S CA 0.815 59.169 58.200 0.257 0.000 0.934 339 S CB -0.182 63.229 63.200 0.352 0.000 0.771 339 S HN 0.584 nan 8.310 nan 0.000 0.522 340 Y N -0.657 119.665 120.300 0.037 0.000 2.498 340 Y HA 0.422 4.970 4.550 -0.003 0.000 0.278 340 Y C 0.304 176.200 175.900 -0.006 0.000 1.148 340 Y CA -0.558 57.533 58.100 -0.015 0.000 1.126 340 Y CB 0.793 39.170 38.460 -0.138 0.000 1.320 340 Y HN 0.385 nan 8.280 nan 0.000 0.538 341 C N 2.144 121.343 119.300 -0.168 0.000 3.498 341 C HA 0.361 4.819 4.460 -0.003 0.000 0.218 341 C C -0.812 174.216 174.990 0.064 0.000 1.284 341 C CA -0.689 58.237 59.018 -0.152 0.000 1.343 341 C CB -1.819 25.879 27.740 -0.071 0.000 1.825 341 C HN 0.408 nan 8.230 nan 0.000 0.518 342 Y N 3.804 124.030 120.300 -0.125 0.000 2.851 342 Y HA 0.417 4.965 4.550 -0.003 0.000 0.369 342 Y C 1.110 176.811 175.900 -0.332 0.000 1.226 342 Y CA 0.144 58.105 58.100 -0.231 0.000 1.949 342 Y CB -0.381 37.965 38.460 -0.189 0.000 2.059 342 Y HN 0.638 nan 8.280 nan 0.000 0.420 343 R N 1.879 122.247 120.500 -0.220 0.000 2.596 343 R HA 0.050 4.388 4.340 -0.003 0.000 0.369 343 R C -0.275 175.857 176.300 -0.279 0.000 1.042 343 R CA -0.093 55.860 56.100 -0.246 0.000 1.120 343 R CB 0.052 30.359 30.300 0.012 0.000 1.353 343 R HN 0.507 nan 8.270 nan 0.000 0.564 344 Y N -0.209 120.040 120.300 -0.085 0.000 2.740 344 Y HA 0.389 4.937 4.550 -0.003 0.000 0.356 344 Y C -0.104 175.851 175.900 0.091 0.000 1.101 344 Y CA -0.771 57.308 58.100 -0.036 0.000 1.477 344 Y CB -0.316 38.148 38.460 0.007 0.000 1.296 344 Y HN -0.289 nan 8.280 nan 0.000 0.507 345 R N -0.997 119.428 120.500 -0.126 0.000 2.711 345 R HA 0.372 4.710 4.340 -0.003 0.000 0.284 345 R C 0.126 176.401 176.300 -0.042 0.000 0.968 345 R CA -0.609 55.408 56.100 -0.138 0.000 0.924 345 R CB 1.162 31.205 30.300 -0.428 0.000 1.162 345 R HN 0.373 nan 8.270 nan 0.000 0.465 346 c N 1.005 119.592 118.600 -0.021 0.000 2.425 346 c HA -0.109 4.459 4.570 -0.003 0.000 0.277 346 c C 2.467 176.640 174.090 0.139 0.000 1.280 346 c CA 1.336 57.748 56.329 0.138 0.000 1.744 346 c CB -0.884 41.654 42.510 0.045 0.000 1.989 346 c HN 0.948 nan 8.230 nan 0.000 0.491 347 A N 0.444 123.259 122.820 -0.009 0.000 2.119 347 A HA 0.416 4.734 4.320 -0.003 0.000 0.217 347 A C 1.397 178.966 177.584 -0.025 0.000 1.153 347 A CA 1.059 53.085 52.037 -0.019 0.000 0.692 347 A CB -0.506 18.436 19.000 -0.096 0.000 0.799 347 A HN 0.568 nan 8.150 nan 0.000 0.458 348 A N 0.480 123.264 122.820 -0.060 0.000 2.386 348 A HA 0.545 4.863 4.320 -0.003 0.000 0.246 348 A C 0.588 178.215 177.584 0.070 0.000 1.089 348 A CA 0.244 52.257 52.037 -0.040 0.000 0.790 348 A CB 0.123 19.054 19.000 -0.116 0.000 1.042 348 A HN 0.799 nan 8.150 nan 0.000 0.497 349 R N -0.553 120.044 120.500 0.163 0.000 2.664 349 R HA 0.673 5.011 4.340 -0.003 0.000 0.260 349 R C -0.985 175.505 176.300 0.317 0.000 1.062 349 R CA -0.286 55.977 56.100 0.272 0.000 0.902 349 R CB 0.877 31.350 30.300 0.287 0.000 1.258 349 R HN 0.781 nan 8.270 nan 0.000 0.465 350 S N 0.291 116.077 115.700 0.143 0.000 2.880 350 S HA 0.571 5.039 4.470 -0.003 0.000 0.308 350 S C -1.837 172.434 174.600 -0.548 0.000 1.195 350 S CA -0.433 57.564 58.200 -0.339 0.000 0.866 350 S CB 1.809 64.666 63.200 -0.571 0.000 1.254 350 S HN 0.783 nan 8.310 nan 0.000 0.571 351 Q N 1.312 120.628 119.800 -0.807 0.000 2.575 351 Q HA 0.570 4.908 4.340 -0.003 0.000 0.290 351 Q C -1.996 173.688 176.000 -0.527 0.000 0.963 351 Q CA -0.650 54.767 55.803 -0.644 0.000 0.783 351 Q CB 0.756 28.890 28.738 -1.006 0.000 1.467 351 Q HN 0.774 nan 8.270 nan 0.000 0.402 352 N N -0.582 117.972 118.700 -0.243 0.000 2.710 352 N HA 0.453 5.191 4.740 -0.003 0.000 0.257 352 N C -1.462 174.099 175.510 0.086 0.000 1.327 352 N CA -0.423 52.554 53.050 -0.122 0.000 0.861 352 N CB 1.989 40.408 38.487 -0.112 0.000 1.532 352 N HN 0.812 nan 8.380 nan 0.000 0.499 353 T N -1.289 113.297 114.554 0.053 0.000 2.932 353 T HA 0.134 4.482 4.350 -0.003 0.000 0.312 353 T C -1.756 173.010 174.700 0.111 0.000 1.071 353 T CA -0.898 61.246 62.100 0.075 0.000 1.128 353 T CB 0.749 69.645 68.868 0.046 0.000 0.984 353 T HN 0.290 nan 8.240 nan 0.000 0.549 354 P HA -0.074 nan 4.420 nan 0.000 0.222 354 P C 0.792 178.095 177.300 0.005 0.000 1.147 354 P CA 1.024 64.001 63.100 -0.206 0.000 0.790 354 P CB -0.056 31.428 31.700 -0.360 0.000 0.780 355 D N -1.629 118.845 120.400 0.124 0.000 2.328 355 D HA 0.023 4.661 4.640 -0.003 0.000 0.221 355 D C 0.198 176.649 176.300 0.253 0.000 1.072 355 D CA -0.087 54.056 54.000 0.238 0.000 0.850 355 D CB -0.592 40.395 40.800 0.312 0.000 0.922 355 D HN -0.071 nan 8.370 nan 0.000 0.516 356 S N -0.047 115.812 115.700 0.265 0.000 2.592 356 S HA 0.511 4.979 4.470 -0.003 0.000 0.271 356 S C 0.158 174.998 174.600 0.400 0.000 1.326 356 S CA -0.502 57.868 58.200 0.284 0.000 1.024 356 S CB 0.973 64.315 63.200 0.237 0.000 0.921 356 S HN 0.483 nan 8.310 nan 0.000 0.527 357 S N 0.025 115.919 115.700 0.323 0.000 2.550 357 S HA 0.903 5.371 4.470 -0.003 0.000 0.270 357 S C -0.884 173.903 174.600 0.312 0.000 1.145 357 S CA -0.739 57.676 58.200 0.357 0.000 0.852 357 S CB 1.730 65.183 63.200 0.421 0.000 1.119 357 S HN 1.157 nan 8.310 nan 0.000 0.465 358 A N 0.918 123.870 122.820 0.220 0.000 2.586 358 A HA 0.784 5.102 4.320 -0.003 0.000 0.290 358 A C 0.392 177.915 177.584 -0.101 0.000 1.086 358 A CA -0.185 51.948 52.037 0.160 0.000 0.665 358 A CB 0.488 19.413 19.000 -0.126 0.000 1.279 358 A HN 1.839 nan 8.150 nan 0.000 0.423 359 S N 0.086 115.868 115.700 0.138 0.000 2.660 359 S HA -0.025 4.443 4.470 -0.003 0.000 0.223 359 S C 0.522 175.332 174.600 0.349 0.000 0.963 359 S CA 1.061 59.319 58.200 0.098 0.000 0.932 359 S CB -0.534 62.974 63.200 0.513 0.000 0.775 359 S HN 1.083 nan 8.310 nan 0.000 0.531 360 N N 0.473 119.365 118.700 0.321 0.000 2.241 360 N HA 0.248 4.986 4.740 -0.003 0.000 0.238 360 N C -0.629 175.037 175.510 0.260 0.000 1.244 360 N CA -0.530 52.692 53.050 0.286 0.000 0.880 360 N CB 0.100 38.721 38.487 0.222 0.000 1.179 360 N HN 0.415 nan 8.380 nan 0.000 0.513 361 L N 0.010 121.323 121.223 0.150 0.000 2.406 361 L HA 0.908 5.246 4.340 -0.003 0.000 0.272 361 L C -0.077 176.869 176.870 0.126 0.000 0.980 361 L CA -0.329 54.557 54.840 0.077 0.000 0.831 361 L CB 1.608 43.575 42.059 -0.154 0.000 1.253 361 L HN 0.178 nan 8.230 nan 0.000 0.406 362 G N 3.071 111.976 108.800 0.176 0.000 3.214 362 G HA2 0.753 4.711 3.960 -0.003 0.000 0.188 362 G HA3 0.753 4.711 3.960 -0.003 0.000 0.188 362 G C -1.245 173.938 174.900 0.472 0.000 1.126 362 G CA 0.020 45.298 45.100 0.296 0.000 0.796 362 G HN 0.927 nan 8.290 nan 0.000 0.631 363 F N -1.449 118.600 119.950 0.164 0.000 2.842 363 F HA 0.783 5.308 4.527 -0.003 0.000 0.319 363 F C -1.013 174.895 175.800 0.180 0.000 1.159 363 F CA -1.410 56.723 58.000 0.220 0.000 0.902 363 F CB 1.207 40.371 39.000 0.273 0.000 1.311 363 F HN 0.806 nan 8.300 nan 0.000 0.453 364 R N 0.902 121.574 120.500 0.287 0.000 2.808 364 R HA 0.904 5.242 4.340 -0.003 0.000 0.272 364 R C -1.795 174.729 176.300 0.374 0.000 0.995 364 R CA -0.729 55.472 56.100 0.169 0.000 0.917 364 R CB 1.553 31.964 30.300 0.184 0.000 1.217 364 R HN 0.887 nan 8.270 nan 0.000 0.471 365 c N 0.540 119.328 118.600 0.313 0.000 2.345 365 c HA 0.977 5.545 4.570 -0.003 0.000 0.370 365 c C 0.298 174.550 174.090 0.269 0.000 1.209 365 c CA -0.183 56.338 56.329 0.320 0.000 2.133 365 c CB 1.269 43.972 42.510 0.321 0.000 2.293 365 c HN 0.953 nan 8.230 nan 0.000 0.544 366 A N 0.190 123.166 122.820 0.260 0.000 2.486 366 A HA 1.029 5.347 4.320 -0.003 0.000 0.289 366 A C -1.007 176.726 177.584 0.249 0.000 1.176 366 A CA -0.157 52.064 52.037 0.306 0.000 0.757 366 A CB 1.281 20.520 19.000 0.398 0.000 1.337 366 A HN 1.901 nan 8.150 nan 0.000 0.423 367 A N -0.551 122.458 122.820 0.316 0.000 2.589 367 A HA 0.595 4.913 4.320 -0.003 0.000 0.296 367 A C -0.384 177.390 177.584 0.317 0.000 1.062 367 A CA -0.298 51.875 52.037 0.227 0.000 0.686 367 A CB 0.655 19.733 19.000 0.131 0.000 1.282 367 A HN 0.618 nan 8.150 nan 0.000 0.404 368 D N 0.333 120.861 120.400 0.214 0.000 2.144 368 D HA -0.004 4.634 4.640 -0.003 0.000 0.200 368 D C 0.548 177.017 176.300 0.282 0.000 0.978 368 D CA 1.393 55.529 54.000 0.228 0.000 0.833 368 D CB 0.283 41.158 40.800 0.125 0.000 0.961 368 D HN 0.533 nan 8.370 nan 0.000 0.470 369 R N -0.710 119.899 120.500 0.181 0.000 2.855 369 R HA 0.500 4.838 4.340 -0.003 0.000 0.266 369 R C -0.626 175.563 176.300 -0.186 0.000 1.034 369 R CA -0.861 55.288 56.100 0.081 0.000 0.944 369 R CB 1.658 31.978 30.300 0.033 0.000 1.219 369 R HN -0.144 nan 8.270 nan 0.000 0.474 370 L N 3.354 124.295 121.223 -0.471 0.000 2.453 370 L HA 0.195 4.533 4.340 -0.003 0.000 0.272 370 L C -1.409 175.322 176.870 -0.231 0.000 1.182 370 L CA -1.152 53.397 54.840 -0.485 0.000 0.858 370 L CB -0.062 41.700 42.059 -0.495 0.000 1.120 370 L HN 0.442 nan 8.230 nan 0.000 0.474 371 P HA 0.000 nan 4.420 nan 0.000 0.216 371 P CA 0.000 63.015 63.100 -0.141 0.000 0.800 371 P CB 0.000 31.618 31.700 -0.136 0.000 0.726