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 2hi8_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 0.000 176.689 176.870 -0.302 0.000 1.165 86 L CA 0.000 54.596 54.840 -0.407 0.000 0.813 86 L CB 0.000 41.724 42.059 -0.559 0.000 0.961 87 A N 1.689 124.355 122.820 -0.257 0.000 3.214 87 A HA 0.432 4.751 4.320 -0.003 0.000 0.304 87 A C 0.340 177.995 177.584 0.118 0.000 0.969 87 A CA -0.272 51.743 52.037 -0.038 0.000 0.986 87 A CB -0.607 18.423 19.000 0.050 0.000 1.073 87 A HN 0.878 nan 8.150 nan 0.000 0.487 88 H N -0.433 118.632 119.070 -0.009 0.000 2.556 88 H HA 0.112 4.666 4.556 -0.003 0.000 0.273 88 H C 1.088 176.533 175.328 0.195 0.000 1.030 88 H CA 0.542 56.567 56.048 -0.039 0.000 1.156 88 H CB 0.512 30.127 29.762 -0.245 0.000 1.326 88 H HN 0.482 nan 8.280 nan 0.000 0.609 89 S N 0.309 116.179 115.700 0.283 0.000 2.593 89 S HA 0.026 4.494 4.470 -0.003 0.000 0.236 89 S C 0.428 175.142 174.600 0.190 0.000 0.991 89 S CA -0.479 57.867 58.200 0.243 0.000 0.963 89 S CB 0.228 63.551 63.200 0.206 0.000 0.865 89 S HN 0.441 nan 8.310 nan 0.000 0.488 90 K N 1.389 121.920 120.400 0.218 0.000 2.355 90 K HA 0.288 4.606 4.320 -0.003 0.000 0.270 90 K C -0.278 176.365 176.600 0.072 0.000 1.003 90 K CA 0.129 56.491 56.287 0.126 0.000 0.957 90 K CB 0.423 33.005 32.500 0.136 0.000 0.939 90 K HN 0.112 nan 8.250 nan 0.000 0.482 91 M N 2.523 122.152 119.600 0.047 0.000 2.664 91 M HA 0.343 4.822 4.480 -0.003 0.000 0.314 91 M C -0.624 175.719 176.300 0.071 0.000 1.200 91 M CA -1.399 53.935 55.300 0.057 0.000 0.916 91 M CB 2.156 34.808 32.600 0.087 0.000 1.717 91 M HN 0.624 nan 8.290 nan 0.000 0.470 92 V N -0.604 119.330 119.914 0.034 0.000 2.769 92 V HA 0.721 4.839 4.120 -0.003 0.000 0.312 92 V C -2.802 173.205 176.094 -0.146 0.000 1.061 92 V CA -2.272 60.012 62.300 -0.026 0.000 0.931 92 V CB 1.478 33.240 31.823 -0.101 0.000 1.010 92 V HN 0.657 nan 8.190 nan 0.000 0.433 93 P HA 0.348 nan 4.420 nan 0.000 0.281 93 P C -0.698 176.197 177.300 -0.674 0.000 1.286 93 P CA -0.016 62.664 63.100 -0.699 0.000 0.772 93 P CB 0.758 32.162 31.700 -0.494 0.000 0.862 94 I N 6.638 126.669 120.570 -0.898 0.000 2.325 94 I HA 0.238 4.407 4.170 -0.003 0.000 0.291 94 I C -1.728 173.999 176.117 -0.650 0.000 1.019 94 I CA -2.873 57.838 61.300 -0.982 0.000 1.302 94 I CB 0.747 38.001 38.000 -1.245 0.000 1.401 94 I HN 0.166 nan 8.210 nan 0.000 0.485 95 P HA 0.169 nan 4.420 nan 0.000 0.274 95 P C -0.431 176.875 177.300 0.009 0.000 1.231 95 P CA -0.457 62.501 63.100 -0.238 0.000 0.790 95 P CB 0.909 32.497 31.700 -0.187 0.000 0.951 96 A N 1.660 124.496 122.820 0.027 0.000 2.531 96 A HA 0.514 4.832 4.320 -0.003 0.000 0.236 96 A C 0.787 178.438 177.584 0.111 0.000 1.062 96 A CA 1.020 53.100 52.037 0.073 0.000 0.760 96 A CB -0.939 18.080 19.000 0.032 0.000 0.995 96 A HN 0.814 nan 8.150 nan 0.000 0.501 97 G N -0.683 108.147 108.800 0.051 0.000 2.441 97 G HA2 0.529 4.487 3.960 -0.003 0.000 0.294 97 G HA3 0.529 4.487 3.960 -0.003 0.000 0.294 97 G C -1.595 173.271 174.900 -0.056 0.000 1.393 97 G CA -0.197 44.944 45.100 0.068 0.000 0.796 97 G HN 1.168 nan 8.290 nan 0.000 0.494 98 V N 0.603 120.548 119.914 0.052 0.000 2.555 98 V HA 0.846 4.964 4.120 -0.003 0.000 0.302 98 V C -0.513 175.719 176.094 0.229 0.000 1.038 98 V CA -0.534 61.806 62.300 0.068 0.000 0.887 98 V CB 0.918 32.760 31.823 0.031 0.000 0.991 98 V HN 1.095 nan 8.190 nan 0.000 0.434 99 F N 1.028 120.965 119.950 -0.023 0.000 2.643 99 F HA 0.757 5.282 4.527 -0.003 0.000 0.314 99 F C -0.370 175.482 175.800 0.086 0.000 1.096 99 F CA -0.964 57.103 58.000 0.112 0.000 0.953 99 F CB 1.520 40.673 39.000 0.255 0.000 1.345 99 F HN 0.272 nan 8.300 nan 0.000 0.468 100 T N 4.002 118.524 114.554 -0.053 0.000 2.727 100 T HA 0.364 4.712 4.350 -0.003 0.000 0.298 100 T C -0.229 174.224 174.700 -0.411 0.000 0.942 100 T CA -0.243 61.713 62.100 -0.239 0.000 0.997 100 T CB 0.242 69.109 68.868 -0.000 0.000 0.917 100 T HN 0.739 nan 8.240 nan 0.000 0.487 101 M N 3.424 122.594 119.600 -0.717 0.000 2.274 101 M HA 0.519 4.997 4.480 -0.003 0.000 0.344 101 M C 0.828 177.011 176.300 -0.195 0.000 1.161 101 M CA 0.733 55.789 55.300 -0.408 0.000 1.126 101 M CB 0.281 32.601 32.600 -0.467 0.000 1.522 101 M HN 0.883 nan 8.290 nan 0.000 0.461 102 G N 1.903 110.651 108.800 -0.088 0.000 2.645 102 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.246 102 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.246 102 G C -0.517 174.324 174.900 -0.098 0.000 1.322 102 G CA -0.118 44.924 45.100 -0.098 0.000 0.898 102 G HN 1.019 nan 8.290 nan 0.000 0.573 103 T N -1.730 112.768 114.554 -0.092 0.000 3.012 103 T HA 0.532 4.881 4.350 -0.003 0.000 0.330 103 T C -0.366 174.290 174.700 -0.073 0.000 1.321 103 T CA 0.470 62.511 62.100 -0.098 0.000 1.067 103 T CB 1.602 70.400 68.868 -0.117 0.000 1.235 103 T HN 0.449 nan 8.240 nan 0.000 0.479 104 D N 2.009 122.369 120.400 -0.068 0.000 2.340 104 D HA 0.143 4.782 4.640 -0.003 0.000 0.220 104 D C 0.050 176.323 176.300 -0.045 0.000 1.039 104 D CA 0.322 54.293 54.000 -0.047 0.000 0.866 104 D CB 0.422 41.199 40.800 -0.037 0.000 0.913 104 D HN 0.537 nan 8.370 nan 0.000 0.523 105 D N 1.102 121.467 120.400 -0.059 0.000 2.683 105 D HA 0.134 4.773 4.640 -0.003 0.000 0.309 105 D C -2.490 173.772 176.300 -0.062 0.000 1.238 105 D CA -2.144 51.824 54.000 -0.054 0.000 0.936 105 D CB 0.789 41.553 40.800 -0.060 0.000 1.001 105 D HN -0.036 nan 8.370 nan 0.000 0.505 106 P HA 0.058 nan 4.420 nan 0.000 0.271 106 P C 0.346 177.621 177.300 -0.042 0.000 1.216 106 P CA -0.119 62.948 63.100 -0.056 0.000 0.776 106 P CB 1.475 33.153 31.700 -0.036 0.000 0.881 107 Q N 1.663 121.425 119.800 -0.064 0.000 2.349 107 Q HA 0.221 4.559 4.340 -0.003 0.000 0.209 107 Q C 0.658 176.664 176.000 0.009 0.000 0.920 107 Q CA 0.918 56.711 55.803 -0.017 0.000 0.901 107 Q CB 0.370 29.065 28.738 -0.072 0.000 1.021 107 Q HN 0.556 nan 8.270 nan 0.000 0.519 108 I N 1.346 121.903 120.570 -0.021 0.000 2.537 108 I HA 0.186 4.355 4.170 -0.003 0.000 0.276 108 I C 0.829 176.955 176.117 0.015 0.000 1.063 108 I CA -0.231 61.077 61.300 0.013 0.000 1.144 108 I CB 1.254 39.263 38.000 0.015 0.000 1.252 108 I HN -0.154 nan 8.210 nan 0.000 0.480 109 K N 3.284 123.692 120.400 0.014 0.000 2.097 109 K HA -0.195 4.124 4.320 -0.003 0.000 0.206 109 K C 1.970 178.572 176.600 0.003 0.000 1.049 109 K CA 1.354 57.642 56.287 0.002 0.000 0.933 109 K CB 0.042 32.542 32.500 0.001 0.000 0.717 109 K HN 0.673 nan 8.250 nan 0.000 0.442 110 Q N 0.625 120.440 119.800 0.026 0.000 2.364 110 Q HA -0.153 4.185 4.340 -0.003 0.000 0.207 110 Q C 0.328 176.376 176.000 0.080 0.000 0.970 110 Q CA 1.366 57.190 55.803 0.036 0.000 0.888 110 Q CB 0.065 28.834 28.738 0.052 0.000 0.951 110 Q HN 0.147 nan 8.270 nan 0.000 0.469 111 D N 0.826 121.291 120.400 0.109 0.000 2.340 111 D HA 0.118 4.756 4.640 -0.003 0.000 0.220 111 D C 0.521 176.845 176.300 0.041 0.000 1.039 111 D CA 0.858 54.996 54.000 0.231 0.000 0.866 111 D CB 0.230 41.187 40.800 0.261 0.000 0.913 111 D HN 0.513 nan 8.370 nan 0.000 0.523 112 G N 1.765 110.533 108.800 -0.054 0.000 2.295 112 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.287 112 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.287 112 G C 0.832 175.769 174.900 0.061 0.000 1.055 112 G CA 0.315 45.357 45.100 -0.097 0.000 0.922 112 G HN 0.358 nan 8.290 nan 0.000 0.503 113 E N -0.399 119.812 120.200 0.018 0.000 2.268 113 E HA 0.209 4.557 4.350 -0.003 0.000 0.195 113 E C 1.765 178.357 176.600 -0.013 0.000 0.995 113 E CA 0.902 57.298 56.400 -0.006 0.000 0.836 113 E CB 0.114 29.791 29.700 -0.038 0.000 0.763 113 E HN 0.843 nan 8.360 nan 0.000 0.491 114 A N 1.806 124.631 122.820 0.008 0.000 2.311 114 A HA 0.488 4.807 4.320 -0.003 0.000 0.334 114 A C -2.440 175.182 177.584 0.063 0.000 1.139 114 A CA -1.570 50.470 52.037 0.005 0.000 0.830 114 A CB 0.673 19.665 19.000 -0.015 0.000 1.234 114 A HN -0.131 nan 8.150 nan 0.000 0.483 115 P HA 0.431 nan 4.420 nan 0.000 0.279 115 P C -0.282 176.994 177.300 -0.040 0.000 1.252 115 P CA -0.143 62.955 63.100 -0.005 0.000 0.811 115 P CB 1.083 32.781 31.700 -0.003 0.000 1.035 116 A N 3.143 125.928 122.820 -0.059 0.000 2.540 116 A HA 0.311 4.629 4.320 -0.003 0.000 0.239 116 A C 0.659 178.186 177.584 -0.094 0.000 1.061 116 A CA 0.119 52.103 52.037 -0.089 0.000 0.758 116 A CB -0.339 18.615 19.000 -0.076 0.000 0.991 116 A HN 0.667 nan 8.150 nan 0.000 0.502 117 R N 2.284 122.695 120.500 -0.148 0.000 2.626 117 R HA 0.520 4.858 4.340 -0.003 0.000 0.274 117 R C -1.313 174.847 176.300 -0.233 0.000 1.031 117 R CA -1.039 54.970 56.100 -0.152 0.000 0.898 117 R CB 1.148 31.365 30.300 -0.138 0.000 1.222 117 R HN 0.564 nan 8.270 nan 0.000 0.455 118 R N 1.779 122.172 120.500 -0.178 0.000 2.234 118 R HA 0.392 4.730 4.340 -0.003 0.000 0.324 118 R C -0.595 175.572 176.300 -0.222 0.000 1.054 118 R CA -0.667 55.313 56.100 -0.200 0.000 0.912 118 R CB 1.431 31.669 30.300 -0.104 0.000 1.030 118 R HN 0.427 nan 8.270 nan 0.000 0.455 119 V N 2.660 122.375 119.914 -0.333 0.000 2.588 119 V HA 0.317 4.435 4.120 -0.003 0.000 0.304 119 V C 0.103 176.149 176.094 -0.080 0.000 1.042 119 V CA -0.711 61.452 62.300 -0.227 0.000 0.877 119 V CB 2.388 34.022 31.823 -0.316 0.000 0.996 119 V HN 0.682 nan 8.190 nan 0.000 0.425 120 T N 6.153 120.681 114.554 -0.044 0.000 2.767 120 T HA 0.599 4.948 4.350 -0.003 0.000 0.284 120 T C -0.441 174.227 174.700 -0.054 0.000 0.973 120 T CA -0.216 61.859 62.100 -0.041 0.000 0.996 120 T CB 0.603 69.451 68.868 -0.033 0.000 0.927 120 T HN 0.280 nan 8.240 nan 0.000 0.456 121 I N 3.215 123.707 120.570 -0.131 0.000 2.436 121 I HA 0.338 4.506 4.170 -0.003 0.000 0.289 121 I C 0.018 176.109 176.117 -0.044 0.000 1.010 121 I CA -0.953 60.267 61.300 -0.134 0.000 1.098 121 I CB 1.875 39.687 38.000 -0.313 0.000 1.266 121 I HN 0.518 nan 8.210 nan 0.000 0.434 122 D N 3.966 124.370 120.400 0.007 0.000 2.339 122 D HA 0.309 4.947 4.640 -0.003 0.000 0.245 122 D C 0.439 176.839 176.300 0.167 0.000 1.115 122 D CA -0.046 53.989 54.000 0.058 0.000 0.917 122 D CB 1.362 42.188 40.800 0.042 0.000 1.192 122 D HN 0.616 nan 8.370 nan 0.000 0.428 123 A N 1.531 124.419 122.820 0.113 0.000 2.565 123 A HA 0.363 4.682 4.320 -0.003 0.000 0.237 123 A C -0.250 177.432 177.584 0.162 0.000 1.053 123 A CA 0.422 52.500 52.037 0.069 0.000 0.755 123 A CB -0.586 18.385 19.000 -0.050 0.000 0.980 123 A HN 0.496 nan 8.150 nan 0.000 0.506 124 F N 0.249 120.084 119.950 -0.191 0.000 2.923 124 F HA 0.764 5.289 4.527 -0.003 0.000 0.323 124 F C -1.610 173.974 175.800 -0.359 0.000 1.189 124 F CA -1.929 55.987 58.000 -0.140 0.000 0.930 124 F CB 0.778 39.776 39.000 -0.003 0.000 1.414 124 F HN 0.391 nan 8.300 nan 0.000 0.496 125 Y N 1.440 121.634 120.300 -0.177 0.000 2.409 125 Y HA 0.705 5.253 4.550 -0.003 0.000 0.339 125 Y C -0.318 175.455 175.900 -0.212 0.000 1.033 125 Y CA -0.886 57.051 58.100 -0.272 0.000 1.094 125 Y CB 2.160 40.572 38.460 -0.081 0.000 1.210 125 Y HN 0.728 nan 8.280 nan 0.000 0.456 126 M N 2.401 121.914 119.600 -0.145 0.000 2.395 126 M HA 0.407 4.885 4.480 -0.003 0.000 0.307 126 M C -1.503 174.808 176.300 0.018 0.000 1.091 126 M CA -0.626 54.665 55.300 -0.016 0.000 0.919 126 M CB 1.221 33.744 32.600 -0.129 0.000 1.662 126 M HN 0.487 nan 8.290 nan 0.000 0.440 127 D N 3.343 123.792 120.400 0.083 0.000 2.531 127 D HA 0.165 4.804 4.640 -0.003 0.000 0.239 127 D C 0.754 177.033 176.300 -0.034 0.000 1.144 127 D CA 0.627 54.663 54.000 0.061 0.000 0.869 127 D CB 1.092 41.964 40.800 0.121 0.000 1.160 127 D HN 0.773 nan 8.370 nan 0.000 0.484 128 A N 3.387 126.114 122.820 -0.155 0.000 2.019 128 A HA -0.137 4.182 4.320 -0.003 0.000 0.219 128 A C 0.118 177.460 177.584 -0.403 0.000 1.164 128 A CA 1.207 53.025 52.037 -0.366 0.000 0.644 128 A CB -0.195 18.404 19.000 -0.669 0.000 0.805 128 A HN 0.561 nan 8.150 nan 0.000 0.449 129 Y N -0.658 119.688 120.300 0.078 0.000 2.524 129 Y HA 0.491 5.039 4.550 -0.003 0.000 0.344 129 Y C 0.117 176.006 175.900 -0.019 0.000 1.012 129 Y CA -1.691 56.413 58.100 0.008 0.000 1.068 129 Y CB 0.813 39.206 38.460 -0.112 0.000 1.249 129 Y HN 0.168 nan 8.280 nan 0.000 0.468 130 E N 0.685 120.959 120.200 0.124 0.000 2.467 130 E HA 0.100 4.448 4.350 -0.003 0.000 0.264 130 E C -0.735 175.799 176.600 -0.109 0.000 1.020 130 E CA -0.103 56.293 56.400 -0.007 0.000 0.945 130 E CB 0.522 30.218 29.700 -0.007 0.000 0.942 130 E HN 0.282 nan 8.360 nan 0.000 0.449 131 V N 3.535 123.239 119.914 -0.349 0.000 2.540 131 V HA -0.037 4.082 4.120 -0.003 0.000 0.297 131 V C 0.613 176.534 176.094 -0.289 0.000 1.024 131 V CA 0.181 62.216 62.300 -0.442 0.000 1.105 131 V CB 0.466 31.651 31.823 -1.063 0.000 0.938 131 V HN 0.749 nan 8.190 nan 0.000 0.482 132 S N 4.511 120.136 115.700 -0.125 0.000 2.669 132 S HA 0.287 4.755 4.470 -0.003 0.000 0.270 132 S C 1.039 175.673 174.600 0.057 0.000 1.225 132 S CA -0.702 57.478 58.200 -0.034 0.000 0.991 132 S CB 0.881 64.082 63.200 0.002 0.000 0.987 132 S HN 0.632 nan 8.310 nan 0.000 0.552 133 N N 1.185 119.966 118.700 0.135 0.000 2.104 133 N HA -0.102 4.636 4.740 -0.003 0.000 0.190 133 N C 1.684 177.378 175.510 0.306 0.000 1.024 133 N CA 1.907 55.123 53.050 0.278 0.000 0.853 133 N CB -1.210 37.437 38.487 0.268 0.000 1.008 133 N HN 0.751 nan 8.380 nan 0.000 0.424 134 T N 1.833 116.516 114.554 0.216 0.000 2.746 134 T HA -0.075 4.273 4.350 -0.003 0.000 0.267 134 T C 1.606 176.434 174.700 0.214 0.000 1.039 134 T CA 0.972 63.194 62.100 0.205 0.000 1.142 134 T CB -0.035 68.927 68.868 0.156 0.000 0.866 134 T HN 0.228 nan 8.240 nan 0.000 0.444 135 E N 0.573 120.895 120.200 0.204 0.000 2.072 135 E HA -0.029 4.319 4.350 -0.003 0.000 0.191 135 E C 1.884 178.668 176.600 0.306 0.000 0.985 135 E CA 0.744 57.301 56.400 0.261 0.000 0.801 135 E CB -0.508 29.334 29.700 0.238 0.000 0.750 135 E HN 0.485 nan 8.360 nan 0.000 0.452 136 F N 2.001 121.945 119.950 -0.010 0.000 2.171 136 F HA -0.159 4.366 4.527 -0.003 0.000 0.300 136 F C 2.404 178.147 175.800 -0.095 0.000 1.090 136 F CA 1.630 59.565 58.000 -0.109 0.000 1.293 136 F CB 0.083 38.836 39.000 -0.411 0.000 1.013 136 F HN 0.030 nan 8.300 nan 0.000 0.486 137 E N 0.102 120.381 120.200 0.131 0.000 2.153 137 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 137 E C 2.085 178.728 176.600 0.070 0.000 0.988 137 E CA 1.230 57.764 56.400 0.223 0.000 0.811 137 E CB -0.013 29.931 29.700 0.406 0.000 0.746 137 E HN 0.407 nan 8.360 nan 0.000 0.466 138 K N -0.116 120.343 120.400 0.097 0.000 2.057 138 K HA -0.170 4.149 4.320 -0.003 0.000 0.207 138 K C 2.030 178.520 176.600 -0.184 0.000 1.049 138 K CA 1.425 57.764 56.287 0.086 0.000 0.931 138 K CB -0.354 32.303 32.500 0.261 0.000 0.714 138 K HN 0.163 nan 8.250 nan 0.000 0.440 139 F N 1.736 121.273 119.950 -0.688 0.000 2.095 139 F HA -0.214 4.311 4.527 -0.003 0.000 0.298 139 F C 1.851 177.071 175.800 -0.966 0.000 1.104 139 F CA 1.238 58.302 58.000 -1.561 0.000 1.232 139 F CB -0.534 37.720 39.000 -1.244 0.000 0.987 139 F HN -0.283 nan 8.300 nan 0.000 0.475 140 V N 1.083 120.454 119.914 -0.906 0.000 2.427 140 V HA -0.290 3.828 4.120 -0.003 0.000 0.248 140 V C 2.247 178.124 176.094 -0.363 0.000 1.051 140 V CA 2.041 63.928 62.300 -0.689 0.000 1.048 140 V CB -0.956 30.730 31.823 -0.229 0.000 0.666 140 V HN 0.342 nan 8.190 nan 0.000 0.456 141 N N 0.035 118.610 118.700 -0.208 0.000 2.104 141 N HA -0.157 4.581 4.740 -0.003 0.000 0.190 141 N C 2.149 177.590 175.510 -0.114 0.000 1.024 141 N CA 1.840 54.835 53.050 -0.091 0.000 0.853 141 N CB -0.477 38.006 38.487 -0.006 0.000 1.008 141 N HN 0.442 nan 8.380 nan 0.000 0.424 142 S N -0.642 114.952 115.700 -0.177 0.000 2.387 142 S HA -0.068 4.401 4.470 -0.003 0.000 0.226 142 S C 1.813 176.341 174.600 -0.119 0.000 1.026 142 S CA 1.894 60.059 58.200 -0.059 0.000 0.972 142 S CB -0.260 63.023 63.200 0.139 0.000 0.814 142 S HN 0.621 nan 8.310 nan 0.000 0.477 143 T N -3.694 110.654 114.554 -0.344 0.000 2.990 143 T HA 0.436 4.785 4.350 -0.003 0.000 0.249 143 T C 1.570 176.142 174.700 -0.213 0.000 1.039 143 T CA 0.923 62.849 62.100 -0.289 0.000 1.036 143 T CB 0.031 68.580 68.868 -0.531 0.000 0.994 143 T HN 0.887 nan 8.240 nan 0.000 0.489 144 G N 0.978 109.636 108.800 -0.237 0.000 2.162 144 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.260 144 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.260 144 G C -0.078 174.734 174.900 -0.147 0.000 0.976 144 G CA 0.139 45.152 45.100 -0.146 0.000 0.655 144 G HN 0.784 nan 8.290 nan 0.000 0.533 145 Y N 0.879 120.921 120.300 -0.428 0.000 2.805 145 Y HA 0.374 4.922 4.550 -0.003 0.000 0.331 145 Y C 0.790 176.616 175.900 -0.122 0.000 1.241 145 Y CA 0.076 57.967 58.100 -0.348 0.000 1.546 145 Y CB 0.224 38.275 38.460 -0.682 0.000 1.248 145 Y HN 0.223 nan 8.280 nan 0.000 0.559 146 L N 7.469 128.319 121.223 -0.622 0.000 2.272 146 L HA 0.283 4.622 4.340 -0.003 0.000 0.289 146 L C 0.542 176.978 176.870 -0.723 0.000 1.032 146 L CA -0.809 53.780 54.840 -0.419 0.000 0.810 146 L CB 1.087 43.004 42.059 -0.237 0.000 1.205 146 L HN 0.728 nan 8.230 nan 0.000 0.422 147 T N -1.486 112.945 114.554 -0.206 0.000 2.860 147 T HA 0.097 4.445 4.350 -0.003 0.000 0.299 147 T C 0.967 175.676 174.700 0.015 0.000 1.045 147 T CA -0.598 61.528 62.100 0.043 0.000 1.071 147 T CB 1.217 70.334 68.868 0.414 0.000 0.985 147 T HN 0.618 nan 8.240 nan 0.000 0.537 148 E N 0.966 121.227 120.200 0.102 0.000 2.110 148 E HA -0.127 4.222 4.350 -0.003 0.000 0.193 148 E C 2.456 179.135 176.600 0.132 0.000 0.988 148 E CA 1.088 57.488 56.400 0.001 0.000 0.804 148 E CB -0.388 29.410 29.700 0.163 0.000 0.745 148 E HN 0.832 nan 8.360 nan 0.000 0.458 149 A N 1.486 124.485 122.820 0.299 0.000 1.972 149 A HA -0.237 4.081 4.320 -0.003 0.000 0.219 149 A C 1.893 179.596 177.584 0.199 0.000 1.169 149 A CA 1.419 53.646 52.037 0.318 0.000 0.635 149 A CB -0.336 18.841 19.000 0.294 0.000 0.810 149 A HN 0.175 nan 8.150 nan 0.000 0.446 150 E N -0.255 120.034 120.200 0.147 0.000 2.106 150 E HA -0.148 4.201 4.350 -0.003 0.000 0.192 150 E C 2.020 178.633 176.600 0.022 0.000 0.984 150 E CA 1.220 57.672 56.400 0.087 0.000 0.806 150 E CB -0.090 29.667 29.700 0.095 0.000 0.750 150 E HN 0.584 nan 8.360 nan 0.000 0.458 151 K N 0.011 120.376 120.400 -0.059 0.000 2.062 151 K HA -0.062 4.256 4.320 -0.003 0.000 0.205 151 K C 1.864 178.398 176.600 -0.111 0.000 1.051 151 K CA 0.900 57.098 56.287 -0.150 0.000 0.941 151 K CB -0.091 32.229 32.500 -0.300 0.000 0.719 151 K HN 0.049 nan 8.250 nan 0.000 0.440 152 F N 0.337 120.300 119.950 0.023 0.000 2.234 152 F HA -0.021 4.504 4.527 -0.003 0.000 0.299 152 F C 1.816 177.615 175.800 -0.002 0.000 1.087 152 F CA 1.390 59.398 58.000 0.013 0.000 1.340 152 F CB -0.443 38.568 39.000 0.018 0.000 1.031 152 F HN 0.312 nan 8.300 nan 0.000 0.500 153 G N 0.117 109.023 108.800 0.177 0.000 2.175 153 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.244 153 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.244 153 G C -0.424 174.509 174.900 0.055 0.000 0.982 153 G CA 0.246 45.397 45.100 0.085 0.000 0.641 153 G HN 0.568 nan 8.290 nan 0.000 0.527 154 D N -1.567 118.875 120.400 0.070 0.000 2.615 154 D HA 0.772 5.410 4.640 -0.003 0.000 0.267 154 D C -0.463 175.829 176.300 -0.014 0.000 1.236 154 D CA 0.014 54.007 54.000 -0.011 0.000 0.839 154 D CB 1.213 41.967 40.800 -0.077 0.000 1.380 154 D HN 0.604 nan 8.370 nan 0.000 0.433 155 S N -1.155 114.505 115.700 -0.066 0.000 2.588 155 S HA 0.562 5.030 4.470 -0.003 0.000 0.269 155 S C -1.864 172.759 174.600 0.038 0.000 1.157 155 S CA -0.913 57.293 58.200 0.010 0.000 0.824 155 S CB 0.452 63.739 63.200 0.145 0.000 1.126 155 S HN 0.355 nan 8.310 nan 0.000 0.464 156 F N 2.071 122.194 119.950 0.288 0.000 2.467 156 F HA 0.490 5.016 4.527 -0.003 0.000 0.362 156 F C 0.316 176.511 175.800 0.659 0.000 1.090 156 F CA -0.034 58.178 58.000 0.354 0.000 1.202 156 F CB 1.049 40.098 39.000 0.082 0.000 1.113 156 F HN 0.212 nan 8.300 nan 0.000 0.541 157 V N 4.959 125.412 119.914 0.898 0.000 2.604 157 V HA 0.250 4.369 4.120 -0.003 0.000 0.305 157 V C -0.488 176.030 176.094 0.708 0.000 1.043 157 V CA -1.161 61.626 62.300 0.812 0.000 0.888 157 V CB 1.798 33.925 31.823 0.507 0.000 0.995 157 V HN 0.465 nan 8.190 nan 0.000 0.429 158 F N 2.792 122.890 119.950 0.248 0.000 2.543 158 F HA 0.177 4.702 4.527 -0.003 0.000 0.375 158 F C 1.484 177.319 175.800 0.057 0.000 1.075 158 F CA -0.076 57.813 58.000 -0.184 0.000 1.225 158 F CB 0.627 39.488 39.000 -0.232 0.000 1.099 158 F HN 0.833 nan 8.300 nan 0.000 0.561 159 E N 3.759 123.702 120.200 -0.427 0.000 2.118 159 E HA -0.160 4.188 4.350 -0.003 0.000 0.195 159 E C 2.108 178.351 176.600 -0.594 0.000 0.992 159 E CA 1.281 57.461 56.400 -0.367 0.000 0.804 159 E CB -0.315 29.258 29.700 -0.210 0.000 0.741 159 E HN 1.011 nan 8.360 nan 0.000 0.458 160 G N 0.432 108.407 108.800 -1.376 0.000 2.470 160 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.220 160 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.220 160 G C 1.351 176.066 174.900 -0.308 0.000 1.121 160 G CA 0.702 45.296 45.100 -0.844 0.000 0.766 160 G HN 0.227 nan 8.290 nan 0.000 0.553 161 M N -0.057 119.422 119.600 -0.201 0.000 2.371 161 M HA 0.387 4.866 4.480 -0.003 0.000 0.246 161 M C 0.721 177.051 176.300 0.049 0.000 1.103 161 M CA 0.084 55.423 55.300 0.065 0.000 1.010 161 M CB -0.226 32.528 32.600 0.255 0.000 1.457 161 M HN 0.021 nan 8.290 nan 0.000 0.486 176 A N -0.010 122.561 122.820 -0.414 0.000 1.968 176 A HA 0.571 4.889 4.320 -0.003 0.000 0.217 176 A C 1.188 178.608 177.584 -0.273 0.000 1.169 176 A CA 2.274 54.117 52.037 -0.323 0.000 0.638 176 A CB -0.289 18.470 19.000 -0.403 0.000 0.812 176 A HN 2.630 nan 8.150 nan 0.000 0.446 177 A N -2.297 120.326 122.820 -0.329 0.000 2.609 177 A HA 0.637 4.955 4.320 -0.003 0.000 0.291 177 A C -2.455 174.773 177.584 -0.595 0.000 1.096 177 A CA -1.048 50.544 52.037 -0.741 0.000 0.684 177 A CB 0.173 18.099 19.000 -1.789 0.000 1.282 177 A HN -0.081 nan 8.150 nan 0.000 0.412 178 P HA -0.115 nan 4.420 nan 0.000 0.221 178 P C 0.800 178.057 177.300 -0.072 0.000 1.145 178 P CA 1.725 64.703 63.100 -0.203 0.000 0.795 178 P CB -0.064 31.574 31.700 -0.102 0.000 0.775 179 W N -3.447 117.859 121.300 0.009 0.000 3.256 179 W HA 0.287 4.945 4.660 -0.003 0.000 0.269 179 W C -0.311 176.176 176.519 -0.053 0.000 1.310 179 W CA -0.923 56.388 57.345 -0.057 0.000 1.673 179 W CB -1.382 28.044 29.460 -0.056 0.000 1.115 179 W HN -0.164 nan 8.180 nan 0.000 0.686 180 W N 2.017 123.383 121.300 0.110 0.000 2.417 180 W HA 0.575 5.233 4.660 -0.003 0.000 0.315 180 W C -0.613 176.076 176.519 0.283 0.000 1.045 180 W CA -0.887 56.589 57.345 0.220 0.000 1.221 180 W CB 1.014 30.432 29.460 -0.071 0.000 1.309 180 W HN -0.454 nan 8.180 nan 0.000 0.453 181 L N 6.279 127.902 121.223 0.666 0.000 2.341 181 L HA 0.482 4.820 4.340 -0.003 0.000 0.278 181 L C -2.154 174.963 176.870 0.412 0.000 1.005 181 L CA -2.347 52.761 54.840 0.447 0.000 0.818 181 L CB 2.071 44.283 42.059 0.255 0.000 1.259 181 L HN 0.080 nan 8.230 nan 0.000 0.418 182 P HA 0.131 nan 4.420 nan 0.000 0.279 182 P C -0.675 176.580 177.300 -0.076 0.000 1.318 182 P CA -0.162 62.770 63.100 -0.279 0.000 0.819 182 P CB 0.965 32.399 31.700 -0.444 0.000 0.927 183 V N 5.518 125.422 119.914 -0.018 0.000 2.370 183 V HA 0.194 4.312 4.120 -0.003 0.000 0.279 183 V C 0.781 176.865 176.094 -0.017 0.000 1.029 183 V CA -0.750 61.563 62.300 0.021 0.000 0.870 183 V CB 1.199 33.073 31.823 0.085 0.000 0.984 183 V HN 0.349 nan 8.190 nan 0.000 0.451 184 K N 3.289 123.679 120.400 -0.017 0.000 2.412 184 K HA 0.301 4.619 4.320 -0.003 0.000 0.281 184 K C 1.256 177.839 176.600 -0.027 0.000 1.027 184 K CA 0.849 57.123 56.287 -0.022 0.000 0.989 184 K CB 0.526 33.016 32.500 -0.018 0.000 0.935 184 K HN 1.146 nan 8.250 nan 0.000 0.475 185 G N 1.292 110.075 108.800 -0.028 0.000 2.159 185 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.256 185 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.256 185 G C 0.257 175.133 174.900 -0.041 0.000 0.977 185 G CA 0.288 45.361 45.100 -0.045 0.000 0.652 185 G HN 0.826 nan 8.290 nan 0.000 0.531 186 A N 0.214 123.000 122.820 -0.057 0.000 2.362 186 A HA 0.711 5.029 4.320 -0.003 0.000 0.276 186 A C 0.384 177.798 177.584 -0.284 0.000 1.153 186 A CA 0.854 52.802 52.037 -0.148 0.000 0.813 186 A CB 0.269 19.181 19.000 -0.147 0.000 1.081 186 A HN 1.740 nan 8.150 nan 0.000 0.507 187 N N 0.205 118.746 118.700 -0.264 0.000 3.378 187 N HA 0.215 4.953 4.740 -0.003 0.000 0.294 187 N C 0.685 176.273 175.510 0.131 0.000 1.544 187 N CA -0.293 52.715 53.050 -0.070 0.000 0.872 187 N CB 0.107 38.650 38.487 0.093 0.000 1.670 187 N HN 0.648 nan 8.380 nan 0.000 0.551 188 W N -0.219 121.184 121.300 0.172 0.000 2.350 188 W HA 0.017 4.676 4.660 -0.003 0.000 0.289 188 W C 0.593 177.159 176.519 0.077 0.000 1.215 188 W CA 0.916 58.360 57.345 0.164 0.000 1.236 188 W CB -0.556 28.936 29.460 0.053 0.000 1.130 188 W HN 0.453 nan 8.180 nan 0.000 0.541 189 R N -0.400 119.617 120.500 -0.805 0.000 2.240 189 R HA -0.009 4.329 4.340 -0.003 0.000 0.203 189 R C 0.083 175.886 176.300 -0.828 0.000 1.011 189 R CA 0.689 56.167 56.100 -1.036 0.000 1.007 189 R CB -0.169 29.314 30.300 -1.363 0.000 0.911 189 R HN 0.186 nan 8.270 nan 0.000 0.468 190 H N -0.807 118.184 119.070 -0.131 0.000 2.429 190 H HA 0.194 4.748 4.556 -0.003 0.000 0.231 190 H C -2.206 173.144 175.328 0.035 0.000 1.416 190 H CA -2.002 54.018 56.048 -0.046 0.000 1.443 190 H CB 1.482 31.200 29.762 -0.074 0.000 1.591 190 H HN -0.034 nan 8.280 nan 0.000 0.507 191 P HA -0.070 nan 4.420 nan 0.000 0.226 191 P C 0.646 178.216 177.300 0.449 0.000 1.153 191 P CA 1.101 64.450 63.100 0.415 0.000 0.777 191 P CB 0.527 32.443 31.700 0.359 0.000 0.794 192 E N -1.062 119.307 120.200 0.282 0.000 2.558 192 E HA 0.452 4.800 4.350 -0.003 0.000 0.205 192 E C 0.723 177.419 176.600 0.160 0.000 1.006 192 E CA -0.022 56.526 56.400 0.248 0.000 0.961 192 E CB 0.246 30.069 29.700 0.206 0.000 1.044 192 E HN 0.086 nan 8.360 nan 0.000 0.465 193 G N 0.836 109.708 108.800 0.121 0.000 2.408 193 G HA2 -0.147 3.812 3.960 -0.003 0.000 0.682 193 G HA3 -0.147 3.812 3.960 -0.003 0.000 0.682 193 G C -2.300 172.610 174.900 0.017 0.000 1.303 193 G CA -0.613 44.518 45.100 0.052 0.000 0.966 193 G HN -0.123 nan 8.290 nan 0.000 0.560 194 P HA 0.014 nan 4.420 nan 0.000 0.219 194 P C 0.809 177.983 177.300 -0.211 0.000 1.146 194 P CA 1.605 64.543 63.100 -0.270 0.000 0.808 194 P CB 0.086 31.663 31.700 -0.204 0.000 0.779 195 D N -0.490 119.875 120.400 -0.058 0.000 2.347 195 D HA -0.004 4.634 4.640 -0.003 0.000 0.213 195 D C 1.058 177.398 176.300 0.067 0.000 0.985 195 D CA 0.522 54.519 54.000 -0.005 0.000 0.879 195 D CB 0.108 40.908 40.800 -0.001 0.000 0.919 195 D HN 0.289 nan 8.370 nan 0.000 0.526 196 S N -0.600 115.172 115.700 0.119 0.000 2.652 196 S HA 0.486 4.955 4.470 -0.003 0.000 0.270 196 S C 0.168 174.908 174.600 0.234 0.000 1.243 196 S CA -0.516 57.784 58.200 0.167 0.000 0.999 196 S CB 2.611 65.912 63.200 0.170 0.000 0.973 196 S HN -0.022 nan 8.310 nan 0.000 0.544 197 T N -0.597 114.065 114.554 0.180 0.000 2.864 197 T HA 0.518 4.866 4.350 -0.003 0.000 0.299 197 T C 0.337 175.019 174.700 -0.030 0.000 1.166 197 T CA -0.683 61.465 62.100 0.080 0.000 1.007 197 T CB 0.921 69.859 68.868 0.118 0.000 1.219 197 T HN 0.811 nan 8.240 nan 0.000 0.506 198 I N 1.806 122.283 120.570 -0.155 0.000 3.928 198 I HA 0.361 4.530 4.170 -0.003 0.000 0.335 198 I C 1.593 177.576 176.117 -0.224 0.000 1.325 198 I CA -0.086 61.074 61.300 -0.234 0.000 1.107 198 I CB -0.004 37.914 38.000 -0.136 0.000 1.014 198 I HN 0.413 nan 8.210 nan 0.000 0.400 199 L N 2.637 123.803 121.223 -0.096 0.000 2.131 199 L HA -0.192 4.146 4.340 -0.003 0.000 0.210 199 L C 2.657 179.524 176.870 -0.005 0.000 1.092 199 L CA 1.986 56.817 54.840 -0.015 0.000 0.759 199 L CB -0.951 41.138 42.059 0.050 0.000 0.903 199 L HN 0.576 nan 8.230 nan 0.000 0.435 200 H N -0.433 118.617 119.070 -0.033 0.000 2.539 200 H HA 0.159 4.714 4.556 -0.003 0.000 0.269 200 H C 0.285 175.563 175.328 -0.083 0.000 0.980 200 H CA 0.279 56.303 56.048 -0.041 0.000 1.152 200 H CB -0.206 29.530 29.762 -0.044 0.000 1.407 200 H HN 0.504 nan 8.280 nan 0.000 0.564 201 R N 0.371 120.591 120.500 -0.467 0.000 2.647 201 R HA 0.294 4.632 4.340 -0.003 0.000 0.295 201 R C -2.508 173.698 176.300 -0.156 0.000 1.267 201 R CA -1.314 54.508 56.100 -0.464 0.000 1.386 201 R CB 0.428 30.158 30.300 -0.951 0.000 1.309 201 R HN 0.025 nan 8.270 nan 0.000 0.692 202 P HA -0.164 nan 4.420 nan 0.000 0.220 202 P C -0.004 177.363 177.300 0.111 0.000 1.148 202 P CA 1.345 64.479 63.100 0.057 0.000 0.803 202 P CB 0.208 31.946 31.700 0.064 0.000 0.782 203 D N -2.604 117.879 120.400 0.139 0.000 2.349 203 D HA -0.043 4.595 4.640 -0.003 0.000 0.214 203 D C 0.661 176.987 176.300 0.042 0.000 1.063 203 D CA -0.141 53.923 54.000 0.108 0.000 0.847 203 D CB -1.208 39.665 40.800 0.122 0.000 0.933 203 D HN 0.266 nan 8.370 nan 0.000 0.513 204 H N 1.210 120.237 119.070 -0.071 0.000 2.547 204 H HA 0.205 4.759 4.556 -0.003 0.000 0.362 204 H C -1.973 173.321 175.328 -0.056 0.000 1.181 204 H CA -1.646 54.354 56.048 -0.080 0.000 1.376 204 H CB 0.964 30.692 29.762 -0.056 0.000 1.488 204 H HN 0.036 nan 8.280 nan 0.000 0.583 205 P HA -0.072 nan 4.420 nan 0.000 0.268 205 P C 0.107 177.439 177.300 0.052 0.000 1.205 205 P CA 0.071 63.172 63.100 0.002 0.000 0.771 205 P CB 0.968 32.677 31.700 0.015 0.000 0.858 206 V N 4.792 124.695 119.914 -0.019 0.000 2.740 206 V HA 0.080 4.198 4.120 -0.003 0.000 0.303 206 V C 0.285 176.410 176.094 0.050 0.000 1.054 206 V CA 0.438 62.740 62.300 0.003 0.000 1.106 206 V CB -0.321 31.357 31.823 -0.241 0.000 0.957 206 V HN 0.321 nan 8.190 nan 0.000 0.486 207 L N 5.352 126.663 121.223 0.147 0.000 2.235 207 L HA 0.674 5.012 4.340 -0.003 0.000 0.260 207 L C 0.432 177.449 176.870 0.244 0.000 1.025 207 L CA -1.178 53.747 54.840 0.141 0.000 0.836 207 L CB 1.252 43.361 42.059 0.084 0.000 1.395 207 L HN 0.721 nan 8.230 nan 0.000 0.443 208 H N -1.184 118.055 119.070 0.282 0.000 2.820 208 H HA -0.111 4.444 4.556 -0.003 0.000 0.295 208 H C -0.599 174.903 175.328 0.290 0.000 1.187 208 H CA 0.724 56.950 56.048 0.296 0.000 1.144 208 H CB -1.814 28.131 29.762 0.306 0.000 1.354 208 H HN 0.325 nan 8.280 nan 0.000 0.395 209 V N -0.554 119.564 119.914 0.340 0.000 2.427 209 V HA 0.632 4.750 4.120 -0.003 0.000 0.286 209 V C 0.978 177.347 176.094 0.459 0.000 1.034 209 V CA -0.256 62.222 62.300 0.297 0.000 0.893 209 V CB 2.095 34.006 31.823 0.147 0.000 0.982 209 V HN 0.384 nan 8.190 nan 0.000 0.452 210 S N 3.403 119.308 115.700 0.342 0.000 2.655 210 S HA 0.247 4.716 4.470 -0.003 0.000 0.265 210 S C 0.502 174.934 174.600 -0.280 0.000 1.240 210 S CA -0.035 58.334 58.200 0.282 0.000 0.986 210 S CB 0.701 64.045 63.200 0.240 0.000 0.985 210 S HN 1.021 nan 8.310 nan 0.000 0.562 211 W N 1.490 122.070 121.300 -1.200 0.000 2.338 211 W HA -0.118 4.540 4.660 -0.003 0.000 0.304 211 W C 1.895 177.982 176.519 -0.721 0.000 1.212 211 W CA 1.827 58.213 57.345 -1.598 0.000 1.264 211 W CB -0.428 28.042 29.460 -1.649 0.000 1.142 211 W HN 0.705 nan 8.180 nan 0.000 0.512 212 N N 0.450 119.063 118.700 -0.145 0.000 2.142 212 N HA -0.179 4.559 4.740 -0.003 0.000 0.186 212 N C 1.119 176.521 175.510 -0.180 0.000 1.023 212 N CA 1.860 54.852 53.050 -0.096 0.000 0.852 212 N CB -0.837 37.726 38.487 0.126 0.000 0.998 212 N HN 0.214 nan 8.380 nan 0.000 0.424 213 D N 1.337 121.706 120.400 -0.052 0.000 2.104 213 D HA -0.089 4.549 4.640 -0.003 0.000 0.194 213 D C 1.884 177.998 176.300 -0.310 0.000 0.994 213 D CA 1.106 55.142 54.000 0.060 0.000 0.830 213 D CB -0.330 40.654 40.800 0.306 0.000 0.959 213 D HN 0.219 nan 8.370 nan 0.000 0.452 214 A N 0.707 123.118 122.820 -0.682 0.000 1.902 214 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 214 A C 2.565 179.627 177.584 -0.871 0.000 1.181 214 A CA 1.229 52.450 52.037 -1.360 0.000 0.623 214 A CB -0.750 17.314 19.000 -1.560 0.000 0.818 214 A HN 0.146 nan 8.150 nan 0.000 0.443 215 V N -0.048 119.367 119.914 -0.831 0.000 2.343 215 V HA -0.257 3.862 4.120 -0.003 0.000 0.247 215 V C 3.058 178.892 176.094 -0.434 0.000 1.051 215 V CA 1.901 63.799 62.300 -0.669 0.000 1.036 215 V CB -1.324 29.989 31.823 -0.850 0.000 0.654 215 V HN 0.624 nan 8.190 nan 0.000 0.451 216 A N -0.624 121.937 122.820 -0.432 0.000 1.865 216 A HA -0.310 4.008 4.320 -0.003 0.000 0.217 216 A C 2.176 179.407 177.584 -0.588 0.000 1.191 216 A CA 2.383 54.176 52.037 -0.405 0.000 0.623 216 A CB -0.905 17.761 19.000 -0.557 0.000 0.826 216 A HN 0.643 nan 8.150 nan 0.000 0.444 217 Y N 0.226 119.909 120.300 -1.030 0.000 2.070 217 Y HA -0.322 4.226 4.550 -0.003 0.000 0.280 217 Y C 2.691 178.389 175.900 -0.337 0.000 1.148 217 Y CA 1.859 59.234 58.100 -1.209 0.000 1.125 217 Y CB -0.862 37.228 38.460 -0.617 0.000 0.975 217 Y HN 0.386 nan 8.280 nan 0.000 0.492 218 c N -0.187 118.395 118.600 -0.030 0.000 2.429 218 c HA -0.189 4.379 4.570 -0.003 0.000 0.277 218 c C 2.634 176.655 174.090 -0.115 0.000 1.262 218 c CA 1.821 58.175 56.329 0.041 0.000 1.733 218 c CB -1.430 41.140 42.510 0.101 0.000 2.010 218 c HN 0.683 nan 8.230 nan 0.000 0.483 219 T N -0.571 113.894 114.554 -0.149 0.000 2.777 219 T HA -0.218 4.130 4.350 -0.003 0.000 0.266 219 T C 1.434 176.078 174.700 -0.094 0.000 1.040 219 T CA 1.538 63.571 62.100 -0.112 0.000 1.141 219 T CB -0.395 68.412 68.868 -0.101 0.000 0.868 219 T HN 0.801 nan 8.240 nan 0.000 0.444 220 W N 2.425 123.544 121.300 -0.302 0.000 2.321 220 W HA -0.097 4.561 4.660 -0.003 0.000 0.306 220 W C 2.270 178.628 176.519 -0.268 0.000 1.217 220 W CA 1.063 58.264 57.345 -0.240 0.000 1.257 220 W CB -0.393 28.946 29.460 -0.202 0.000 1.145 220 W HN 0.200 nan 8.180 nan 0.000 0.509 221 A N 0.085 122.670 122.820 -0.392 0.000 2.235 221 A HA 0.356 4.674 4.320 -0.003 0.000 0.208 221 A C 1.706 179.075 177.584 -0.358 0.000 1.172 221 A CA 1.073 52.782 52.037 -0.546 0.000 0.786 221 A CB -1.231 17.544 19.000 -0.375 0.000 0.804 221 A HN 1.035 nan 8.150 nan 0.000 0.479 222 G N -0.876 107.759 108.800 -0.274 0.000 2.149 222 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.235 222 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.235 222 G C 0.136 174.973 174.900 -0.104 0.000 1.018 222 G CA 0.777 45.767 45.100 -0.184 0.000 0.728 222 G HN 0.634 nan 8.290 nan 0.000 0.508 223 K N -1.118 119.236 120.400 -0.076 0.000 2.047 223 K HA 0.865 5.183 4.320 -0.003 0.000 0.244 223 K C 0.433 177.036 176.600 0.004 0.000 1.048 223 K CA -0.860 55.427 56.287 -0.001 0.000 0.871 223 K CB 1.335 33.866 32.500 0.051 0.000 1.445 223 K HN 0.479 nan 8.250 nan 0.000 0.514 224 R N -0.396 120.134 120.500 0.051 0.000 2.733 224 R HA 0.422 4.760 4.340 -0.003 0.000 0.272 224 R C -1.272 175.069 176.300 0.068 0.000 1.029 224 R CA -0.949 55.161 56.100 0.017 0.000 0.888 224 R CB 0.308 30.617 30.300 0.014 0.000 1.251 224 R HN 0.317 nan 8.270 nan 0.000 0.464 225 L N 1.995 123.220 121.223 0.003 0.000 2.461 225 L HA 0.344 4.682 4.340 -0.003 0.000 0.272 225 L C -1.766 175.189 176.870 0.142 0.000 1.197 225 L CA -1.820 53.067 54.840 0.079 0.000 0.836 225 L CB 0.571 42.608 42.059 -0.036 0.000 1.105 225 L HN 0.496 nan 8.230 nan 0.000 0.477 226 P HA 0.099 nan 4.420 nan 0.000 0.277 226 P C -0.532 176.889 177.300 0.202 0.000 1.240 226 P CA -0.471 62.763 63.100 0.225 0.000 0.798 226 P CB 0.700 32.630 31.700 0.384 0.000 0.979 227 T N -2.200 112.424 114.554 0.116 0.000 2.766 227 T HA 0.034 4.382 4.350 -0.003 0.000 0.295 227 T C 1.263 176.098 174.700 0.225 0.000 1.024 227 T CA -0.243 61.940 62.100 0.137 0.000 1.018 227 T CB 0.487 69.394 68.868 0.066 0.000 1.002 227 T HN 0.539 nan 8.240 nan 0.000 0.532 228 E N 0.575 120.902 120.200 0.212 0.000 2.077 228 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 228 E C 2.323 179.112 176.600 0.315 0.000 0.989 228 E CA 1.157 57.706 56.400 0.248 0.000 0.800 228 E CB -0.552 29.250 29.700 0.171 0.000 0.746 228 E HN 0.813 nan 8.360 nan 0.000 0.452 229 A N 1.069 124.039 122.820 0.250 0.000 1.877 229 A HA -0.225 4.093 4.320 -0.003 0.000 0.216 229 A C 1.940 179.705 177.584 0.302 0.000 1.186 229 A CA 1.672 53.912 52.037 0.338 0.000 0.620 229 A CB -0.532 18.618 19.000 0.250 0.000 0.822 229 A HN 0.316 nan 8.150 nan 0.000 0.443 230 E N -1.625 118.673 120.200 0.164 0.000 2.058 230 E HA -0.259 4.089 4.350 -0.003 0.000 0.194 230 E C 1.777 178.561 176.600 0.306 0.000 0.997 230 E CA 1.423 57.884 56.400 0.102 0.000 0.801 230 E CB -0.269 29.268 29.700 -0.271 0.000 0.746 230 E HN 0.829 nan 8.360 nan 0.000 0.450 231 W N 1.916 123.318 121.300 0.170 0.000 2.335 231 W HA -0.241 4.418 4.660 -0.003 0.000 0.311 231 W C 2.284 178.882 176.519 0.133 0.000 1.213 231 W CA 2.034 59.488 57.345 0.182 0.000 1.274 231 W CB 0.008 29.578 29.460 0.184 0.000 1.148 231 W HN 0.053 nan 8.180 nan 0.000 0.498 232 E N -1.158 119.385 120.200 0.572 0.000 2.047 232 E HA -0.335 4.013 4.350 -0.003 0.000 0.191 232 E C 2.174 178.770 176.600 -0.006 0.000 0.987 232 E CA 1.557 58.202 56.400 0.408 0.000 0.799 232 E CB -0.778 29.223 29.700 0.503 0.000 0.752 232 E HN 0.380 nan 8.360 nan 0.000 0.449 233 Y N 1.418 121.420 120.300 -0.497 0.000 2.114 233 Y HA -0.278 4.270 4.550 -0.003 0.000 0.282 233 Y C 2.367 178.102 175.900 -0.275 0.000 1.165 233 Y CA 2.056 59.592 58.100 -0.940 0.000 1.148 233 Y CB -0.652 37.199 38.460 -1.016 0.000 0.972 233 Y HN 0.018 nan 8.280 nan 0.000 0.504 234 S N -0.995 114.581 115.700 -0.207 0.000 2.356 234 S HA -0.256 4.212 4.470 -0.003 0.000 0.223 234 S C 2.335 176.748 174.600 -0.311 0.000 1.032 234 S CA 1.186 59.276 58.200 -0.184 0.000 1.005 234 S CB -1.258 61.849 63.200 -0.154 0.000 0.867 234 S HN 0.748 nan 8.310 nan 0.000 0.449 235 c N 2.633 120.938 118.600 -0.492 0.000 2.401 235 c HA -0.084 4.485 4.570 -0.003 0.000 0.276 235 c C 2.687 176.573 174.090 -0.340 0.000 1.233 235 c CA 1.033 57.051 56.329 -0.518 0.000 1.753 235 c CB -1.254 40.876 42.510 -0.634 0.000 2.029 235 c HN 0.507 nan 8.230 nan 0.000 0.478 236 R N -0.005 120.315 120.500 -0.301 0.000 2.237 236 R HA 0.080 4.418 4.340 -0.003 0.000 0.219 236 R C 1.713 177.759 176.300 -0.423 0.000 1.080 236 R CA 0.866 56.806 56.100 -0.268 0.000 0.995 236 R CB -0.514 29.708 30.300 -0.131 0.000 0.875 236 R HN 0.704 nan 8.270 nan 0.000 0.462 237 G N 0.232 108.598 108.800 -0.723 0.000 2.305 237 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.287 237 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.287 237 G C 0.737 174.960 174.900 -1.128 0.000 1.036 237 G CA 0.595 44.989 45.100 -1.176 0.000 0.887 237 G HN 0.605 nan 8.290 nan 0.000 0.505 238 G N -2.194 106.033 108.800 -0.955 0.000 2.159 238 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.256 238 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.256 238 G C 0.369 175.182 174.900 -0.145 0.000 0.977 238 G CA 0.592 45.464 45.100 -0.379 0.000 0.652 238 G HN 1.366 nan 8.290 nan 0.000 0.531 239 L N -0.070 121.061 121.223 -0.153 0.000 2.334 239 L HA 0.660 4.999 4.340 -0.003 0.000 0.275 239 L C 0.426 177.322 176.870 0.043 0.000 1.036 239 L CA -1.318 53.494 54.840 -0.046 0.000 0.807 239 L CB 1.467 43.472 42.059 -0.089 0.000 1.231 239 L HN 0.275 nan 8.230 nan 0.000 0.438 240 H N 2.612 121.674 119.070 -0.013 0.000 2.488 240 H HA 0.195 4.749 4.556 -0.003 0.000 0.322 240 H C 0.336 175.654 175.328 -0.017 0.000 1.078 240 H CA -0.239 55.821 56.048 0.019 0.000 1.260 240 H CB 0.732 30.510 29.762 0.027 0.000 1.425 240 H HN 0.627 nan 8.280 nan 0.000 0.471 241 N N 2.869 121.254 118.700 -0.526 0.000 2.735 241 N HA -0.207 4.531 4.740 -0.003 0.000 0.248 241 N C -1.127 174.212 175.510 -0.285 0.000 1.083 241 N CA 0.485 53.243 53.050 -0.487 0.000 0.703 241 N CB -0.442 37.629 38.487 -0.694 0.000 1.005 241 N HN 0.562 nan 8.380 nan 0.000 0.550 242 R N 0.095 120.449 120.500 -0.244 0.000 2.643 242 R HA 0.362 4.700 4.340 -0.003 0.000 0.272 242 R C 1.630 177.698 176.300 -0.387 0.000 0.995 242 R CA -0.801 55.135 56.100 -0.274 0.000 1.032 242 R CB 0.223 30.381 30.300 -0.237 0.000 1.126 242 R HN 0.141 nan 8.270 nan 0.000 0.505 243 L N 0.606 121.481 121.223 -0.580 0.000 2.046 243 L HA -0.036 4.302 4.340 -0.003 0.000 0.208 243 L C 0.168 176.471 176.870 -0.944 0.000 1.077 243 L CA 1.625 55.914 54.840 -0.919 0.000 0.747 243 L CB -0.132 41.009 42.059 -1.531 0.000 0.896 243 L HN 0.298 nan 8.230 nan 0.000 0.432 244 F N -2.191 117.458 119.950 -0.503 0.000 2.598 244 F HA 0.378 4.903 4.527 -0.003 0.000 0.327 244 F C -1.560 173.738 175.800 -0.836 0.000 1.057 244 F CA -2.727 54.753 58.000 -0.867 0.000 0.957 244 F CB -0.413 37.609 39.000 -1.630 0.000 1.278 244 F HN -0.392 nan 8.300 nan 0.000 0.484 245 P HA -0.168 nan 4.420 nan 0.000 0.218 245 P C 0.704 177.922 177.300 -0.136 0.000 1.146 245 P CA 2.011 64.945 63.100 -0.278 0.000 0.813 245 P CB -0.084 31.578 31.700 -0.062 0.000 0.778 246 W N -2.431 118.910 121.300 0.069 0.000 3.103 246 W HA 0.606 5.265 4.660 -0.002 0.000 0.325 246 W C 0.555 177.069 176.519 -0.009 0.000 1.170 246 W CA 0.459 57.818 57.345 0.023 0.000 1.712 246 W CB -0.142 29.334 29.460 0.026 0.000 1.068 246 W HN -0.009 nan 8.180 nan 0.000 0.592 247 G N 0.842 109.515 108.800 -0.212 0.000 2.291 247 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.249 247 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.249 247 G C -0.144 174.683 174.900 -0.121 0.000 1.340 247 G CA -0.040 45.013 45.100 -0.078 0.000 1.017 247 G HN -0.071 nan 8.290 nan 0.000 0.470 248 N N 0.265 118.964 118.700 -0.001 0.000 2.282 248 N HA 0.151 4.889 4.740 -0.003 0.000 0.185 248 N C 0.192 175.850 175.510 0.247 0.000 1.099 248 N CA 0.455 53.485 53.050 -0.033 0.000 0.878 248 N CB 0.512 38.958 38.487 -0.070 0.000 0.993 248 N HN 0.389 nan 8.380 nan 0.000 0.481 249 K N 1.019 121.623 120.400 0.340 0.000 2.172 249 K HA 0.145 4.463 4.320 -0.003 0.000 0.276 249 K C 0.808 177.694 176.600 0.477 0.000 1.013 249 K CA -0.479 56.010 56.287 0.337 0.000 0.913 249 K CB 2.323 34.914 32.500 0.152 0.000 1.055 249 K HN -0.132 nan 8.250 nan 0.000 0.461 250 L N 2.729 124.144 121.223 0.320 0.000 2.056 250 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 250 L C 0.411 177.237 176.870 -0.072 0.000 1.078 250 L CA 1.977 56.848 54.840 0.051 0.000 0.749 250 L CB 0.003 42.062 42.059 0.000 0.000 0.901 250 L HN 0.594 nan 8.230 nan 0.000 0.433 251 Q N 1.504 121.232 119.800 -0.120 0.000 2.721 251 Q HA 0.303 4.641 4.340 -0.003 0.000 0.257 251 Q C -2.324 173.537 176.000 -0.232 0.000 1.070 251 Q CA -2.142 53.502 55.803 -0.266 0.000 0.910 251 Q CB 0.897 29.453 28.738 -0.303 0.000 1.163 251 Q HN 0.228 nan 8.270 nan 0.000 0.501 252 P HA -0.040 nan 4.420 nan 0.000 0.267 252 P C -0.560 176.614 177.300 -0.210 0.000 1.205 252 P CA 0.232 63.154 63.100 -0.296 0.000 0.765 252 P CB 0.674 32.061 31.700 -0.522 0.000 0.828 253 K N 2.312 122.649 120.400 -0.106 0.000 3.160 253 K HA -0.199 4.119 4.320 -0.003 0.000 0.280 253 K C 0.984 177.553 176.600 -0.052 0.000 1.154 253 K CA 0.700 56.954 56.287 -0.055 0.000 0.822 253 K CB -2.378 30.107 32.500 -0.025 0.000 1.239 253 K HN 0.915 nan 8.250 nan 0.000 0.489 254 G N 0.081 108.832 108.800 -0.083 0.000 2.153 254 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.252 254 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.252 254 G C -0.176 174.661 174.900 -0.106 0.000 0.994 254 G CA 0.883 45.928 45.100 -0.091 0.000 0.698 254 G HN 0.451 nan 8.290 nan 0.000 0.521 255 Q N -0.120 119.624 119.800 -0.093 0.000 2.274 255 Q HA 0.480 4.819 4.340 -0.003 0.000 0.260 255 Q C -0.165 175.793 176.000 -0.071 0.000 0.974 255 Q CA -0.930 54.866 55.803 -0.013 0.000 0.876 255 Q CB 1.291 30.109 28.738 0.134 0.000 1.297 255 Q HN 0.470 nan 8.270 nan 0.000 0.446 256 H N 1.525 120.649 119.070 0.090 0.000 2.722 256 H HA 0.005 4.559 4.556 -0.003 0.000 0.328 256 H C -0.372 175.006 175.328 0.083 0.000 1.067 256 H CA 0.658 56.739 56.048 0.055 0.000 1.447 256 H CB 0.700 30.542 29.762 0.134 0.000 1.469 256 H HN 0.715 nan 8.280 nan 0.000 0.544 257 Y N 0.634 120.661 120.300 -0.454 0.000 2.444 257 Y HA 0.375 4.923 4.550 -0.003 0.000 0.249 257 Y C 0.662 176.103 175.900 -0.765 0.000 1.134 257 Y CA 0.090 57.729 58.100 -0.768 0.000 1.261 257 Y CB 1.012 38.352 38.460 -1.865 0.000 1.143 257 Y HN 0.680 nan 8.280 nan 0.000 0.523 258 A N -0.200 122.160 122.820 -0.766 0.000 2.612 258 A HA 0.478 4.796 4.320 -0.003 0.000 0.293 258 A C -1.459 175.505 177.584 -1.032 0.000 1.075 258 A CA -0.869 50.681 52.037 -0.811 0.000 0.680 258 A CB 0.699 19.610 19.000 -0.147 0.000 1.279 258 A HN 0.003 nan 8.150 nan 0.000 0.411 259 N N 1.217 119.418 118.700 -0.832 0.000 2.469 259 N HA 0.505 5.243 4.740 -0.003 0.000 0.239 259 N C -0.216 175.218 175.510 -0.127 0.000 1.053 259 N CA -0.083 52.747 53.050 -0.367 0.000 0.937 259 N CB -0.332 38.108 38.487 -0.077 0.000 1.163 259 N HN 0.700 nan 8.380 nan 0.000 0.509 260 I N -1.604 118.895 120.570 -0.118 0.000 3.690 260 I HA 0.654 4.822 4.170 -0.003 0.000 0.280 260 I C -0.604 175.593 176.117 0.133 0.000 1.145 260 I CA -1.194 60.086 61.300 -0.032 0.000 1.144 260 I CB 1.243 39.075 38.000 -0.281 0.000 1.378 260 I HN 0.191 nan 8.210 nan 0.000 0.478 261 W N 2.098 123.403 121.300 0.007 0.000 2.365 261 W HA 0.484 5.142 4.660 -0.002 0.000 0.316 261 W C -1.447 175.178 176.519 0.176 0.000 1.164 261 W CA -0.048 57.371 57.345 0.122 0.000 1.204 261 W CB 1.758 31.318 29.460 0.167 0.000 1.213 261 W HN 0.571 nan 8.180 nan 0.000 0.539 262 Q N 2.853 122.665 119.800 0.019 0.000 2.337 262 Q HA 0.703 5.041 4.340 -0.003 0.000 0.266 262 Q C 0.244 176.249 176.000 0.009 0.000 1.023 262 Q CA 0.153 56.041 55.803 0.142 0.000 0.829 262 Q CB 2.064 30.820 28.738 0.030 0.000 1.306 262 Q HN 0.809 nan 8.270 nan 0.000 0.449 263 G N 1.025 109.966 108.800 0.235 0.000 2.342 263 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.220 263 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.220 263 G C -1.297 173.760 174.900 0.262 0.000 1.243 263 G CA -0.923 44.287 45.100 0.184 0.000 1.083 263 G HN 0.571 nan 8.290 nan 0.000 0.500 264 E N 0.088 120.452 120.200 0.274 0.000 2.046 264 E HA 0.496 4.844 4.350 -0.003 0.000 0.279 264 E C -0.771 175.943 176.600 0.190 0.000 0.989 264 E CA -0.683 55.800 56.400 0.138 0.000 0.798 264 E CB 0.437 30.182 29.700 0.076 0.000 1.086 264 E HN 0.440 nan 8.360 nan 0.000 0.399 265 F N 6.965 126.724 119.950 -0.318 0.000 2.443 265 F HA 0.270 4.795 4.527 -0.003 0.000 0.353 265 F C -1.559 173.910 175.800 -0.553 0.000 1.101 265 F CA -1.764 55.736 58.000 -0.832 0.000 1.226 265 F CB 1.099 39.268 39.000 -1.385 0.000 1.140 265 F HN 0.395 nan 8.300 nan 0.000 0.557 266 P HA 0.009 nan 4.420 nan 0.000 0.268 266 P C 1.057 178.147 177.300 -0.350 0.000 1.329 266 P CA 0.563 62.636 63.100 -1.712 0.000 0.899 266 P CB 0.103 30.733 31.700 -1.783 0.000 1.378 267 V N -2.581 117.250 119.914 -0.138 0.000 2.379 267 V HA 0.106 4.224 4.120 -0.003 0.000 0.245 267 V C 0.640 176.821 176.094 0.145 0.000 1.044 267 V CA 1.370 63.674 62.300 0.007 0.000 1.036 267 V CB -1.483 30.331 31.823 -0.015 0.000 0.664 267 V HN 0.003 nan 8.190 nan 0.000 0.453 268 T N 2.505 117.229 114.554 0.283 0.000 2.949 268 T HA 0.378 4.727 4.350 -0.003 0.000 0.300 268 T C -1.019 173.737 174.700 0.093 0.000 0.988 268 T CA -0.226 61.972 62.100 0.164 0.000 0.993 268 T CB 1.024 69.939 68.868 0.078 0.000 0.984 268 T HN 0.411 nan 8.240 nan 0.000 0.442 269 N N 2.022 120.499 118.700 -0.372 0.000 2.457 269 N HA 0.185 4.923 4.740 -0.003 0.000 0.250 269 N C 1.383 176.609 175.510 -0.474 0.000 0.982 269 N CA -0.413 52.023 53.050 -1.023 0.000 0.941 269 N CB 1.556 39.089 38.487 -1.590 0.000 1.120 269 N HN 0.667 nan 8.380 nan 0.000 0.505 270 T N 0.342 114.687 114.554 -0.349 0.000 3.035 270 T HA 0.069 4.417 4.350 -0.003 0.000 0.268 270 T C 1.287 175.872 174.700 -0.191 0.000 1.109 270 T CA 0.714 62.699 62.100 -0.193 0.000 1.119 270 T CB -0.485 68.316 68.868 -0.112 0.000 0.900 270 T HN 0.649 nan 8.240 nan 0.000 0.503 271 G N 1.557 110.211 108.800 -0.243 0.000 2.225 271 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.267 271 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.267 271 G C 0.474 175.261 174.900 -0.188 0.000 1.024 271 G CA 0.733 45.714 45.100 -0.197 0.000 0.784 271 G HN 0.670 nan 8.290 nan 0.000 0.507 272 E N 0.448 120.540 120.200 -0.181 0.000 2.130 272 E HA -0.233 4.115 4.350 -0.003 0.000 0.196 272 E C 1.996 178.424 176.600 -0.286 0.000 0.998 272 E CA 1.743 58.044 56.400 -0.164 0.000 0.806 272 E CB -0.119 29.532 29.700 -0.082 0.000 0.738 272 E HN 0.655 nan 8.360 nan 0.000 0.459 273 D N -1.646 118.484 120.400 -0.449 0.000 2.349 273 D HA 0.035 4.673 4.640 -0.003 0.000 0.224 273 D C 1.213 177.496 176.300 -0.029 0.000 1.029 273 D CA 0.879 54.603 54.000 -0.459 0.000 0.879 273 D CB 0.341 40.835 40.800 -0.510 0.000 0.906 273 D HN 0.348 nan 8.370 nan 0.000 0.528 274 G N -1.176 107.493 108.800 -0.218 0.000 2.179 274 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.220 274 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.220 274 G C -0.146 174.124 174.900 -1.051 0.000 0.990 274 G CA -0.147 44.608 45.100 -0.575 0.000 0.646 274 G HN 0.272 nan 8.290 nan 0.000 0.517 275 F N 0.305 120.247 119.950 -0.014 0.000 2.607 275 F HA 0.541 5.066 4.527 -0.002 0.000 0.322 275 F C 0.831 176.597 175.800 -0.056 0.000 1.176 275 F CA -0.980 57.015 58.000 -0.009 0.000 0.977 275 F CB 1.629 40.658 39.000 0.048 0.000 1.242 275 F HN -0.131 nan 8.300 nan 0.000 0.465 276 Q N 1.810 121.642 119.800 0.053 0.000 2.008 276 Q HA 0.110 4.448 4.340 -0.003 0.000 0.196 276 Q C 1.408 177.390 176.000 -0.030 0.000 0.973 276 Q CA 1.214 57.002 55.803 -0.025 0.000 0.826 276 Q CB -0.006 28.708 28.738 -0.040 0.000 0.894 276 Q HN 0.910 nan 8.270 nan 0.000 0.439 277 G N 0.704 109.426 108.800 -0.130 0.000 2.829 277 G HA2 0.213 4.171 3.960 -0.003 0.000 0.173 277 G HA3 0.213 4.171 3.960 -0.003 0.000 0.173 277 G C -0.126 174.416 174.900 -0.598 0.000 1.476 277 G CA 0.225 44.951 45.100 -0.625 0.000 1.072 277 G HN 0.327 nan 8.290 nan 0.000 0.577 278 T N -1.853 112.432 114.554 -0.448 0.000 2.802 278 T HA 0.549 4.898 4.350 -0.003 0.000 0.305 278 T C 0.157 174.769 174.700 -0.147 0.000 1.053 278 T CA 0.217 62.242 62.100 -0.125 0.000 1.058 278 T CB 1.242 70.168 68.868 0.097 0.000 0.988 278 T HN 1.033 nan 8.240 nan 0.000 0.539 279 A N 1.800 124.293 122.820 -0.546 0.000 2.322 279 A HA 0.799 5.117 4.320 -0.003 0.000 0.327 279 A C -2.750 174.107 177.584 -1.213 0.000 1.134 279 A CA -2.539 48.749 52.037 -1.248 0.000 0.831 279 A CB 0.434 18.434 19.000 -1.667 0.000 1.288 279 A HN 0.671 nan 8.150 nan 0.000 0.472 280 P HA 0.035 nan 4.420 nan 0.000 0.266 280 P C 1.264 178.272 177.300 -0.488 0.000 1.186 280 P CA 0.338 63.030 63.100 -0.679 0.000 0.767 280 P CB 0.366 31.844 31.700 -0.370 0.000 0.820 281 V N -0.253 119.391 119.914 -0.450 0.000 2.867 281 V HA -0.165 3.953 4.120 -0.003 0.000 0.260 281 V C 1.031 176.947 176.094 -0.296 0.000 1.099 281 V CA 2.085 64.179 62.300 -0.343 0.000 1.122 281 V CB -1.316 30.281 31.823 -0.377 0.000 0.708 281 V HN 0.513 nan 8.190 nan 0.000 0.490 282 D N 0.748 120.837 120.400 -0.519 0.000 2.358 282 D HA 0.378 5.017 4.640 -0.003 0.000 0.224 282 D C 0.734 176.928 176.300 -0.176 0.000 1.123 282 D CA 0.368 54.096 54.000 -0.453 0.000 0.833 282 D CB -0.016 40.421 40.800 -0.605 0.000 0.946 282 D HN 0.673 nan 8.370 nan 0.000 0.505 283 A N 0.085 122.827 122.820 -0.130 0.000 2.332 283 A HA 0.547 4.865 4.320 -0.003 0.000 0.258 283 A C -0.083 177.567 177.584 0.110 0.000 1.087 283 A CA -0.325 51.608 52.037 -0.172 0.000 0.802 283 A CB -0.113 18.631 19.000 -0.425 0.000 1.042 283 A HN 0.156 nan 8.150 nan 0.000 0.489 284 F N -2.440 117.519 119.950 0.015 0.000 2.183 284 F HA -0.124 4.401 4.527 -0.003 0.000 0.318 284 F C -2.406 173.328 175.800 -0.109 0.000 1.222 284 F CA 0.460 58.410 58.000 -0.083 0.000 0.912 284 F CB -1.428 37.503 39.000 -0.115 0.000 4.135 284 F HN 0.470 nan 8.300 nan 0.000 0.137 285 P HA 0.222 nan 4.420 nan 0.000 0.272 285 P C -2.401 174.675 177.300 -0.374 0.000 1.223 285 P CA -0.834 62.073 63.100 -0.321 0.000 0.784 285 P CB 0.306 31.589 31.700 -0.696 0.000 0.923 286 P HA 0.071 nan 4.420 nan 0.000 0.274 286 P C -0.424 176.698 177.300 -0.296 0.000 1.237 286 P CA -0.162 62.480 63.100 -0.764 0.000 0.793 286 P CB 0.457 31.657 31.700 -0.833 0.000 0.977 287 N N 0.055 118.623 118.700 -0.219 0.000 2.366 287 N HA 0.051 4.789 4.740 -0.003 0.000 0.277 287 N C 1.581 177.002 175.510 -0.148 0.000 1.275 287 N CA 0.130 53.121 53.050 -0.098 0.000 0.964 287 N CB -1.150 37.273 38.487 -0.108 0.000 1.167 287 N HN 0.440 nan 8.380 nan 0.000 0.568 288 G N -1.552 107.131 108.800 -0.195 0.000 2.479 288 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.220 288 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.220 288 G C 0.365 175.186 174.900 -0.131 0.000 1.115 288 G CA 0.679 45.657 45.100 -0.203 0.000 0.757 288 G HN 0.577 nan 8.290 nan 0.000 0.560 289 Y N -0.094 120.096 120.300 -0.183 0.000 2.457 289 Y HA 0.366 4.914 4.550 -0.003 0.000 0.263 289 Y C 1.990 177.771 175.900 -0.200 0.000 1.164 289 Y CA -0.905 57.066 58.100 -0.214 0.000 1.274 289 Y CB 0.026 38.309 38.460 -0.295 0.000 1.097 289 Y HN 0.264 nan 8.280 nan 0.000 0.523 290 G N 0.312 109.072 108.800 -0.068 0.000 2.131 290 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.223 290 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.223 290 G C -0.174 174.617 174.900 -0.182 0.000 0.990 290 G CA -0.178 44.850 45.100 -0.119 0.000 0.671 290 G HN 0.222 nan 8.290 nan 0.000 0.521 291 L N 0.144 121.237 121.223 -0.218 0.000 2.307 291 L HA 0.632 4.971 4.340 -0.003 0.000 0.282 291 L C 0.108 176.810 176.870 -0.280 0.000 1.051 291 L CA -1.208 53.523 54.840 -0.180 0.000 0.804 291 L CB 0.858 42.823 42.059 -0.157 0.000 1.197 291 L HN 0.076 nan 8.230 nan 0.000 0.431 292 Y N 2.183 122.437 120.300 -0.077 0.000 2.360 292 Y HA 0.265 4.813 4.550 -0.003 0.000 0.337 292 Y C 0.739 176.671 175.900 0.053 0.000 1.039 292 Y CA -0.845 57.272 58.100 0.030 0.000 1.109 292 Y CB 1.098 39.636 38.460 0.130 0.000 1.201 292 Y HN 0.607 nan 8.280 nan 0.000 0.458 293 N N 1.808 120.621 118.700 0.188 0.000 2.735 293 N HA -0.256 4.482 4.740 -0.003 0.000 0.248 293 N C 0.855 176.446 175.510 0.134 0.000 1.083 293 N CA 0.852 53.990 53.050 0.147 0.000 0.703 293 N CB -0.929 37.644 38.487 0.142 0.000 1.005 293 N HN 0.773 nan 8.380 nan 0.000 0.550 294 I N -0.036 120.592 120.570 0.097 0.000 2.353 294 I HA -0.106 4.062 4.170 -0.003 0.000 0.248 294 I C 1.016 177.259 176.117 0.211 0.000 1.119 294 I CA 0.846 62.185 61.300 0.065 0.000 1.417 294 I CB 0.335 38.212 38.000 -0.205 0.000 1.078 294 I HN 0.174 nan 8.210 nan 0.000 0.421 295 V N -0.373 119.645 119.914 0.173 0.000 2.612 295 V HA 0.883 5.002 4.120 -0.003 0.000 0.301 295 V C 0.437 176.589 176.094 0.097 0.000 1.046 295 V CA -0.264 62.143 62.300 0.178 0.000 0.946 295 V CB 0.353 32.294 31.823 0.198 0.000 1.003 295 V HN 0.630 nan 8.190 nan 0.000 0.459 296 G N 2.779 111.580 108.800 0.002 0.000 2.796 296 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.226 296 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.226 296 G C 0.062 174.952 174.900 -0.017 0.000 1.381 296 G CA 1.058 46.124 45.100 -0.056 0.000 0.867 296 G HN 2.230 nan 8.290 nan 0.000 0.552 297 N N -2.158 116.561 118.700 0.033 0.000 2.805 297 N HA -0.017 4.722 4.740 -0.003 0.000 0.199 297 N C 0.682 176.310 175.510 0.197 0.000 0.547 297 N CA 3.610 56.734 53.050 0.123 0.000 1.738 297 N CB -1.479 37.037 38.487 0.048 0.000 1.508 297 N HN 2.480 nan 8.380 nan 0.000 0.380 298 A N -0.939 121.968 122.820 0.144 0.000 2.324 298 A HA 0.568 4.886 4.320 -0.003 0.000 0.330 298 A C -0.531 177.119 177.584 0.109 0.000 1.165 298 A CA -0.254 51.884 52.037 0.168 0.000 0.813 298 A CB 0.137 19.244 19.000 0.178 0.000 1.197 298 A HN 0.404 nan 8.150 nan 0.000 0.484 299 W N 0.821 122.122 121.300 0.001 0.000 2.226 299 W HA 0.283 4.941 4.660 -0.003 0.000 0.352 299 W C 0.516 176.995 176.519 -0.066 0.000 1.277 299 W CA 0.967 58.264 57.345 -0.080 0.000 1.305 299 W CB 0.461 29.793 29.460 -0.213 0.000 1.193 299 W HN 0.593 nan 8.180 nan 0.000 0.596 300 E N 1.540 121.878 120.200 0.230 0.000 2.241 300 E HA 0.132 4.480 4.350 -0.003 0.000 0.263 300 E C -1.246 175.422 176.600 0.113 0.000 0.882 300 E CA -0.886 55.641 56.400 0.212 0.000 0.769 300 E CB 0.899 30.830 29.700 0.385 0.000 1.185 300 E HN 0.314 nan 8.360 nan 0.000 0.415 301 W N 2.342 123.773 121.300 0.219 0.000 2.170 301 W HA 0.077 4.736 4.660 -0.003 0.000 0.342 301 W C 1.072 177.681 176.519 0.151 0.000 1.294 301 W CA 0.209 57.660 57.345 0.175 0.000 1.246 301 W CB 0.774 30.327 29.460 0.156 0.000 1.156 301 W HN 0.410 nan 8.180 nan 0.000 0.572 302 T N -2.149 112.697 114.554 0.487 0.000 2.888 302 T HA 0.318 4.667 4.350 -0.003 0.000 0.288 302 T C 0.912 175.887 174.700 0.458 0.000 1.063 302 T CA -0.291 62.025 62.100 0.360 0.000 1.010 302 T CB 1.340 70.349 68.868 0.235 0.000 1.214 302 T HN 0.400 nan 8.240 nan 0.000 0.533 303 S N -0.669 115.228 115.700 0.328 0.000 2.489 303 S HA 0.070 4.539 4.470 -0.003 0.000 0.228 303 S C 0.119 174.856 174.600 0.229 0.000 0.995 303 S CA 0.063 58.479 58.200 0.361 0.000 0.934 303 S CB -0.712 62.599 63.200 0.184 0.000 0.771 303 S HN 0.761 nan 8.310 nan 0.000 0.522 304 D N 1.539 122.043 120.400 0.174 0.000 2.424 304 D HA 0.278 4.916 4.640 -0.003 0.000 0.244 304 D C -0.461 175.865 176.300 0.042 0.000 1.134 304 D CA -0.097 53.966 54.000 0.105 0.000 0.881 304 D CB 0.248 41.147 40.800 0.166 0.000 1.191 304 D HN 0.435 nan 8.370 nan 0.000 0.445 305 W N 1.942 123.277 121.300 0.059 0.000 2.158 305 W HA 0.077 4.735 4.660 -0.003 0.000 0.339 305 W C 0.678 177.282 176.519 0.141 0.000 1.294 305 W CA -0.926 56.444 57.345 0.041 0.000 1.231 305 W CB 0.434 29.899 29.460 0.009 0.000 1.143 305 W HN 0.293 nan 8.180 nan 0.000 0.571 306 W N 4.426 125.903 121.300 0.295 0.000 2.287 306 W HA 0.384 5.042 4.660 -0.003 0.000 0.313 306 W C -0.829 175.762 176.519 0.120 0.000 1.267 306 W CA 0.013 57.456 57.345 0.164 0.000 1.201 306 W CB 1.324 30.846 29.460 0.103 0.000 1.196 306 W HN 0.213 nan 8.180 nan 0.000 0.536 307 T N 4.119 118.401 114.554 -0.452 0.000 2.896 307 T HA 0.336 4.684 4.350 -0.003 0.000 0.297 307 T C 0.322 174.420 174.700 -1.003 0.000 1.108 307 T CA -0.418 61.347 62.100 -0.558 0.000 1.004 307 T CB 1.406 70.144 68.868 -0.217 0.000 1.159 307 T HN 0.482 nan 8.240 nan 0.000 0.499 308 V N 0.576 119.961 119.914 -0.882 0.000 3.621 308 V HA 0.495 4.613 4.120 -0.003 0.000 0.285 308 V C 0.273 175.702 176.094 -1.109 0.000 1.346 308 V CA 0.137 61.862 62.300 -0.958 0.000 1.104 308 V CB -0.584 30.852 31.823 -0.645 0.000 0.913 308 V HN 0.777 nan 8.190 nan 0.000 0.432 309 H N 2.718 121.370 119.070 -0.697 0.000 2.685 309 H HA 0.567 5.122 4.556 -0.003 0.000 0.286 309 H C -0.702 174.316 175.328 -0.518 0.000 1.102 309 H CA -0.236 55.512 56.048 -0.500 0.000 1.254 309 H CB 0.359 29.965 29.762 -0.261 0.000 1.397 309 H HN 0.517 nan 8.280 nan 0.000 0.473 310 H N 0.727 119.777 119.070 -0.034 0.000 2.524 310 H HA 0.159 4.714 4.556 -0.003 0.000 0.353 310 H C 0.295 175.605 175.328 -0.029 0.000 1.136 310 H CA -0.559 55.460 56.048 -0.048 0.000 1.193 310 H CB 2.054 31.765 29.762 -0.084 0.000 1.558 310 H HN 0.432 nan 8.280 nan 0.000 0.515 311 S N 0.657 116.411 115.700 0.091 0.000 2.592 311 S HA 0.100 4.568 4.470 -0.003 0.000 0.271 311 S C 1.434 176.046 174.600 0.021 0.000 1.326 311 S CA -0.342 57.879 58.200 0.036 0.000 1.024 311 S CB 0.573 63.782 63.200 0.015 0.000 0.921 311 S HN 0.515 nan 8.310 nan 0.000 0.527 312 V N 1.351 121.265 119.914 0.000 0.000 3.573 312 V HA 0.188 4.306 4.120 -0.003 0.000 0.270 312 V C 0.842 176.918 176.094 -0.030 0.000 1.221 312 V CA 0.651 62.940 62.300 -0.019 0.000 1.163 312 V CB -1.611 30.201 31.823 -0.018 0.000 0.847 312 V HN 0.912 nan 8.190 nan 0.000 0.468 313 E N 1.336 121.522 120.200 -0.022 0.000 2.442 313 E HA 0.017 4.365 4.350 -0.003 0.000 0.262 313 E C -0.452 176.124 176.600 -0.040 0.000 1.004 313 E CA -0.204 56.180 56.400 -0.026 0.000 0.928 313 E CB 0.332 30.021 29.700 -0.018 0.000 0.937 313 E HN 0.687 nan 8.360 nan 0.000 0.446 314 E N 2.068 122.242 120.200 -0.042 0.000 2.384 314 E HA 0.088 4.436 4.350 -0.003 0.000 0.266 314 E C -0.215 176.358 176.600 -0.045 0.000 1.012 314 E CA 0.365 56.733 56.400 -0.053 0.000 0.901 314 E CB 0.956 30.629 29.700 -0.045 0.000 0.967 314 E HN 0.700 nan 8.360 nan 0.000 0.435 315 T N -0.123 114.398 114.554 -0.055 0.000 2.883 315 T HA 0.576 4.925 4.350 -0.003 0.000 0.296 315 T C -1.047 173.632 174.700 -0.035 0.000 1.117 315 T CA -1.016 61.061 62.100 -0.038 0.000 1.006 315 T CB 1.220 70.069 68.868 -0.032 0.000 1.191 315 T HN 0.210 nan 8.240 nan 0.000 0.508 316 L N 2.122 123.333 121.223 -0.021 0.000 2.343 316 L HA 0.561 4.899 4.340 -0.003 0.000 0.278 316 L C -0.298 176.564 176.870 -0.013 0.000 0.996 316 L CA 0.043 54.873 54.840 -0.018 0.000 0.831 316 L CB 0.689 42.739 42.059 -0.014 0.000 1.232 316 L HN 0.837 nan 8.230 nan 0.000 0.413 317 N N 3.489 122.179 118.700 -0.017 0.000 2.705 317 N HA -0.146 4.592 4.740 -0.003 0.000 0.255 317 N C -2.348 173.158 175.510 -0.005 0.000 1.008 317 N CA 0.772 53.808 53.050 -0.023 0.000 0.742 317 N CB -1.197 37.272 38.487 -0.031 0.000 0.906 317 N HN 0.532 nan 8.380 nan 0.000 0.541 318 P HA 0.086 nan 4.420 nan 0.000 0.271 318 P C 0.360 177.682 177.300 0.036 0.000 1.218 318 P CA 0.065 63.177 63.100 0.021 0.000 0.780 318 P CB 0.899 32.609 31.700 0.017 0.000 0.901 319 K N 0.908 121.338 120.400 0.049 0.000 2.374 319 K HA 0.329 4.647 4.320 -0.003 0.000 0.202 319 K C 0.925 177.582 176.600 0.095 0.000 1.040 319 K CA 0.233 56.560 56.287 0.066 0.000 1.085 319 K CB 0.304 32.842 32.500 0.064 0.000 0.873 319 K HN 0.861 nan 8.250 nan 0.000 0.539 320 G N 2.835 111.692 108.800 0.095 0.000 2.728 320 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.294 320 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.294 320 G C -2.754 172.231 174.900 0.142 0.000 1.342 320 G CA -1.079 44.095 45.100 0.123 0.000 0.866 320 G HN 0.001 nan 8.290 nan 0.000 0.534 321 P HA 0.277 nan 4.420 nan 0.000 0.272 321 P C -1.779 175.654 177.300 0.220 0.000 1.223 321 P CA -0.937 62.248 63.100 0.142 0.000 0.784 321 P CB 0.783 32.541 31.700 0.097 0.000 0.923 322 P HA -0.036 nan 4.420 nan 0.000 0.229 322 P C 0.281 177.663 177.300 0.137 0.000 1.160 322 P CA 0.858 64.059 63.100 0.167 0.000 0.777 322 P CB 0.299 32.045 31.700 0.077 0.000 0.814 323 S N -1.973 113.650 115.700 -0.128 0.000 2.627 323 S HA 0.824 5.293 4.470 -0.003 0.000 0.283 323 S C -0.243 173.764 174.600 -0.988 0.000 1.127 323 S CA -0.187 57.639 58.200 -0.623 0.000 0.863 323 S CB 2.272 65.257 63.200 -0.358 0.000 1.121 323 S HN 0.319 nan 8.310 nan 0.000 0.479 324 G N 0.223 108.075 108.800 -1.579 0.000 2.320 324 G HA2 0.436 4.394 3.960 -0.003 0.000 0.296 324 G HA3 0.436 4.394 3.960 -0.003 0.000 0.296 324 G C -0.965 173.249 174.900 -1.144 0.000 1.306 324 G CA -0.742 43.748 45.100 -1.016 0.000 0.836 324 G HN 0.631 nan 8.290 nan 0.000 0.517 325 K N -0.879 119.296 120.400 -0.375 0.000 2.474 325 K HA 0.253 4.571 4.320 -0.003 0.000 0.204 325 K C -0.682 176.031 176.600 0.187 0.000 1.220 325 K CA 0.141 56.350 56.287 -0.130 0.000 0.966 325 K CB 0.879 33.328 32.500 -0.085 0.000 1.049 325 K HN 0.402 nan 8.250 nan 0.000 0.554 326 D N 0.578 121.148 120.400 0.283 0.000 2.457 326 D HA 0.259 4.898 4.640 -0.003 0.000 0.240 326 D C -0.557 175.948 176.300 0.342 0.000 1.041 326 D CA -0.623 53.511 54.000 0.223 0.000 0.861 326 D CB 1.335 42.130 40.800 -0.007 0.000 1.394 326 D HN -0.228 nan 8.370 nan 0.000 0.473 327 R N 0.704 121.270 120.500 0.110 0.000 2.536 327 R HA 0.513 4.851 4.340 -0.003 0.000 0.279 327 R C -0.647 175.820 176.300 0.279 0.000 1.001 327 R CA -0.845 55.268 56.100 0.021 0.000 1.027 327 R CB 1.187 31.156 30.300 -0.552 0.000 1.096 327 R HN 0.247 nan 8.270 nan 0.000 0.502 328 V N 3.199 123.305 119.914 0.319 0.000 2.555 328 V HA 0.133 4.251 4.120 -0.003 0.000 0.286 328 V C 0.622 176.850 176.094 0.223 0.000 1.044 328 V CA -0.090 62.404 62.300 0.324 0.000 1.026 328 V CB 0.583 32.606 31.823 0.334 0.000 0.981 328 V HN 0.671 nan 8.190 nan 0.000 0.480 329 K N 4.399 124.799 120.400 0.001 0.000 2.328 329 K HA 0.798 5.117 4.320 -0.003 0.000 0.246 329 K C -1.155 175.440 176.600 -0.009 0.000 0.955 329 K CA -1.203 55.011 56.287 -0.121 0.000 0.817 329 K CB 2.410 34.604 32.500 -0.510 0.000 1.208 329 K HN 0.307 nan 8.250 nan 0.000 0.432 330 K N 0.085 120.422 120.400 -0.105 0.000 2.477 330 K HA 0.446 4.764 4.320 -0.003 0.000 0.255 330 K C 0.191 176.555 176.600 -0.393 0.000 0.952 330 K CA -0.361 55.669 56.287 -0.429 0.000 0.826 330 K CB 1.727 33.193 32.500 -1.724 0.000 1.331 330 K HN 0.987 nan 8.250 nan 0.000 0.437 331 G N 0.161 108.716 108.800 -0.409 0.000 2.213 331 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.226 331 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.226 331 G C 0.544 175.125 174.900 -0.532 0.000 0.992 331 G CA 0.327 45.336 45.100 -0.153 0.000 0.632 331 G HN 1.308 nan 8.290 nan 0.000 0.511 332 G N -1.073 106.782 108.800 -1.575 0.000 2.796 332 G HA2 0.391 4.349 3.960 -0.003 0.000 0.226 332 G HA3 0.391 4.349 3.960 -0.003 0.000 0.226 332 G C 0.213 174.443 174.900 -1.117 0.000 1.381 332 G CA 1.102 45.246 45.100 -1.593 0.000 0.867 332 G HN 2.567 nan 8.290 nan 0.000 0.552 333 S N -2.224 113.088 115.700 -0.648 0.000 2.776 333 S HA 0.654 5.122 4.470 -0.003 0.000 0.292 333 S C 0.770 175.301 174.600 -0.116 0.000 1.187 333 S CA 0.415 58.424 58.200 -0.319 0.000 0.834 333 S CB 0.787 63.824 63.200 -0.272 0.000 1.199 333 S HN 2.227 nan 8.310 nan 0.000 0.514 334 Y N -0.209 120.109 120.300 0.030 0.000 2.556 334 Y HA 0.217 4.765 4.550 -0.003 0.000 0.290 334 Y C 1.699 177.724 175.900 0.209 0.000 1.149 334 Y CA 1.136 59.293 58.100 0.094 0.000 1.329 334 Y CB -0.815 37.723 38.460 0.130 0.000 0.975 334 Y HN 0.468 nan 8.280 nan 0.000 0.561 335 M N -0.157 119.345 119.600 -0.163 0.000 2.509 335 M HA 0.096 4.574 4.480 -0.003 0.000 0.250 335 M C 0.433 176.635 176.300 -0.163 0.000 1.132 335 M CA 0.036 55.303 55.300 -0.054 0.000 1.080 335 M CB 0.171 32.541 32.600 -0.382 0.000 1.408 335 M HN 0.004 nan 8.290 nan 0.000 0.484 336 S N 0.586 116.234 115.700 -0.087 0.000 2.562 336 S HA 0.141 4.610 4.470 -0.003 0.000 0.281 336 S C -0.334 174.328 174.600 0.104 0.000 1.333 336 S CA -0.064 58.100 58.200 -0.059 0.000 1.052 336 S CB 0.349 63.592 63.200 0.072 0.000 0.884 336 S HN 0.327 nan 8.310 nan 0.000 0.506 337 H N 0.774 119.841 119.070 -0.005 0.000 3.046 337 H HA 0.257 4.811 4.556 -0.003 0.000 0.363 337 H C 0.615 176.044 175.328 0.167 0.000 1.203 337 H CA -0.726 55.381 56.048 0.099 0.000 1.169 337 H CB 1.098 30.824 29.762 -0.059 0.000 1.851 337 H HN 0.545 nan 8.280 nan 0.000 0.546 338 R N 1.414 121.785 120.500 -0.215 0.000 2.139 338 R HA -0.159 4.179 4.340 -0.003 0.000 0.243 338 R C 1.797 178.076 176.300 -0.036 0.000 1.145 338 R CA 2.475 58.429 56.100 -0.243 0.000 0.976 338 R CB -0.356 29.709 30.300 -0.392 0.000 0.866 338 R HN 0.544 nan 8.270 nan 0.000 0.449 339 S N -1.771 114.106 115.700 0.295 0.000 2.461 339 S HA -0.079 4.389 4.470 -0.003 0.000 0.228 339 S C 1.583 176.313 174.600 0.216 0.000 1.005 339 S CA 0.773 59.129 58.200 0.260 0.000 0.942 339 S CB -0.252 63.136 63.200 0.314 0.000 0.776 339 S HN 0.576 nan 8.310 nan 0.000 0.514 340 Y N 0.103 120.429 120.300 0.043 0.000 2.820 340 Y HA 0.471 5.019 4.550 -0.003 0.000 0.261 340 Y C 0.358 176.256 175.900 -0.005 0.000 1.123 340 Y CA -0.739 57.344 58.100 -0.029 0.000 1.217 340 Y CB 0.521 38.827 38.460 -0.257 0.000 1.432 340 Y HN 0.393 nan 8.280 nan 0.000 0.461 341 C N 2.399 121.284 119.300 -0.692 0.000 3.418 341 C HA 0.367 4.825 4.460 -0.003 0.000 0.238 341 C C -0.952 173.914 174.990 -0.208 0.000 1.205 341 C CA -0.747 57.821 59.018 -0.752 0.000 1.376 341 C CB -1.875 25.147 27.740 -1.198 0.000 1.826 341 C HN 0.414 nan 8.230 nan 0.000 0.513 342 Y N 4.224 124.374 120.300 -0.250 0.000 2.830 342 Y HA 0.443 4.991 4.550 -0.003 0.000 0.371 342 Y C 1.110 176.773 175.900 -0.396 0.000 1.246 342 Y CA 0.009 57.924 58.100 -0.309 0.000 1.890 342 Y CB -0.345 37.982 38.460 -0.221 0.000 1.995 342 Y HN 0.660 nan 8.280 nan 0.000 0.430 343 R N 1.734 122.054 120.500 -0.300 0.000 2.596 343 R HA 0.050 4.388 4.340 -0.003 0.000 0.369 343 R C -0.245 175.860 176.300 -0.325 0.000 1.042 343 R CA -0.074 55.845 56.100 -0.302 0.000 1.120 343 R CB 0.061 30.324 30.300 -0.062 0.000 1.353 343 R HN 0.521 nan 8.270 nan 0.000 0.564 344 Y N -0.316 119.905 120.300 -0.132 0.000 2.740 344 Y HA 0.387 4.935 4.550 -0.003 0.000 0.356 344 Y C -0.073 175.870 175.900 0.071 0.000 1.101 344 Y CA -0.773 57.285 58.100 -0.069 0.000 1.477 344 Y CB -0.318 38.128 38.460 -0.024 0.000 1.296 344 Y HN -0.290 nan 8.280 nan 0.000 0.507 345 R N -1.003 119.404 120.500 -0.155 0.000 2.664 345 R HA 0.370 4.709 4.340 -0.003 0.000 0.286 345 R C 0.163 176.432 176.300 -0.051 0.000 0.967 345 R CA -0.592 55.417 56.100 -0.152 0.000 0.933 345 R CB 1.129 31.159 30.300 -0.449 0.000 1.146 345 R HN 0.366 nan 8.270 nan 0.000 0.468 346 c N 1.028 119.611 118.600 -0.029 0.000 2.425 346 c HA -0.105 4.463 4.570 -0.003 0.000 0.277 346 c C 2.464 176.638 174.090 0.139 0.000 1.280 346 c CA 1.355 57.763 56.329 0.133 0.000 1.744 346 c CB -0.865 41.670 42.510 0.042 0.000 1.989 346 c HN 0.949 nan 8.230 nan 0.000 0.491 347 A N 0.416 123.231 122.820 -0.009 0.000 2.119 347 A HA 0.411 4.729 4.320 -0.003 0.000 0.217 347 A C 1.372 178.943 177.584 -0.022 0.000 1.153 347 A CA 1.052 53.080 52.037 -0.014 0.000 0.692 347 A CB -0.504 18.440 19.000 -0.093 0.000 0.799 347 A HN 0.568 nan 8.150 nan 0.000 0.458 348 A N 0.551 123.335 122.820 -0.061 0.000 2.406 348 A HA 0.535 4.854 4.320 -0.003 0.000 0.243 348 A C 0.588 178.214 177.584 0.070 0.000 1.082 348 A CA 0.182 52.192 52.037 -0.045 0.000 0.786 348 A CB 0.111 19.029 19.000 -0.137 0.000 1.029 348 A HN 0.775 nan 8.150 nan 0.000 0.495 349 R N -0.227 120.373 120.500 0.166 0.000 2.634 349 R HA 0.708 5.046 4.340 -0.003 0.000 0.263 349 R C -0.990 175.509 176.300 0.333 0.000 1.060 349 R CA -0.361 55.908 56.100 0.282 0.000 0.898 349 R CB 1.048 31.530 30.300 0.303 0.000 1.253 349 R HN 0.731 nan 8.270 nan 0.000 0.461 350 S N 0.257 116.040 115.700 0.138 0.000 2.819 350 S HA 0.530 4.998 4.470 -0.003 0.000 0.299 350 S C -1.827 172.404 174.600 -0.615 0.000 1.192 350 S CA -0.531 57.442 58.200 -0.378 0.000 0.847 350 S CB 1.831 64.676 63.200 -0.592 0.000 1.224 350 S HN 0.741 nan 8.310 nan 0.000 0.537 351 Q N 1.300 120.566 119.800 -0.890 0.000 2.482 351 Q HA 0.578 4.917 4.340 -0.003 0.000 0.286 351 Q C -1.941 173.728 176.000 -0.552 0.000 1.007 351 Q CA -0.697 54.684 55.803 -0.703 0.000 0.801 351 Q CB 1.195 29.238 28.738 -1.158 0.000 1.455 351 Q HN 0.763 nan 8.270 nan 0.000 0.398 352 N N -0.389 118.159 118.700 -0.254 0.000 2.591 352 N HA 0.399 5.137 4.740 -0.003 0.000 0.263 352 N C -1.438 174.137 175.510 0.108 0.000 1.308 352 N CA -0.499 52.480 53.050 -0.119 0.000 0.837 352 N CB 2.064 40.482 38.487 -0.114 0.000 1.548 352 N HN 0.793 nan 8.380 nan 0.000 0.493 353 T N -1.208 113.385 114.554 0.065 0.000 2.932 353 T HA 0.112 4.460 4.350 -0.003 0.000 0.312 353 T C -1.716 173.062 174.700 0.131 0.000 1.071 353 T CA -0.869 61.283 62.100 0.087 0.000 1.128 353 T CB 0.730 69.631 68.868 0.054 0.000 0.984 353 T HN 0.309 nan 8.240 nan 0.000 0.549 354 P HA -0.078 nan 4.420 nan 0.000 0.225 354 P C 0.798 178.113 177.300 0.025 0.000 1.148 354 P CA 0.999 63.984 63.100 -0.192 0.000 0.779 354 P CB -0.011 31.465 31.700 -0.373 0.000 0.780 355 D N -1.538 118.948 120.400 0.142 0.000 2.339 355 D HA 0.022 4.660 4.640 -0.003 0.000 0.217 355 D C 0.234 176.706 176.300 0.286 0.000 1.050 355 D CA -0.046 54.112 54.000 0.263 0.000 0.856 355 D CB -0.543 40.460 40.800 0.338 0.000 0.922 355 D HN -0.059 nan 8.370 nan 0.000 0.518 356 S N 0.008 115.879 115.700 0.286 0.000 2.592 356 S HA 0.485 4.953 4.470 -0.003 0.000 0.271 356 S C 0.182 175.029 174.600 0.412 0.000 1.326 356 S CA -0.512 57.866 58.200 0.297 0.000 1.024 356 S CB 1.008 64.356 63.200 0.247 0.000 0.921 356 S HN 0.477 nan 8.310 nan 0.000 0.527 357 S N 0.163 116.067 115.700 0.339 0.000 2.556 357 S HA 0.913 5.381 4.470 -0.003 0.000 0.271 357 S C -0.879 173.913 174.600 0.319 0.000 1.135 357 S CA -0.785 57.636 58.200 0.369 0.000 0.858 357 S CB 1.809 65.267 63.200 0.431 0.000 1.114 357 S HN 1.118 nan 8.310 nan 0.000 0.468 358 A N 0.881 123.833 122.820 0.220 0.000 2.586 358 A HA 0.775 5.093 4.320 -0.003 0.000 0.290 358 A C 0.420 177.926 177.584 -0.131 0.000 1.086 358 A CA -0.200 51.919 52.037 0.138 0.000 0.665 358 A CB 0.577 19.481 19.000 -0.161 0.000 1.279 358 A HN 1.785 nan 8.150 nan 0.000 0.423 359 S N 0.128 115.881 115.700 0.088 0.000 2.607 359 S HA -0.045 4.423 4.470 -0.003 0.000 0.224 359 S C 0.562 175.371 174.600 0.349 0.000 0.969 359 S CA 1.117 59.351 58.200 0.057 0.000 0.927 359 S CB -0.517 63.001 63.200 0.529 0.000 0.772 359 S HN 1.049 nan 8.310 nan 0.000 0.533 360 N N 0.454 119.354 118.700 0.333 0.000 2.241 360 N HA 0.247 4.985 4.740 -0.003 0.000 0.238 360 N C -0.592 175.082 175.510 0.275 0.000 1.244 360 N CA -0.528 52.701 53.050 0.298 0.000 0.880 360 N CB 0.115 38.743 38.487 0.234 0.000 1.179 360 N HN 0.415 nan 8.380 nan 0.000 0.513 361 L N 0.041 121.362 121.223 0.163 0.000 2.406 361 L HA 0.899 5.237 4.340 -0.003 0.000 0.272 361 L C -0.088 176.863 176.870 0.136 0.000 0.980 361 L CA -0.350 54.542 54.840 0.086 0.000 0.831 361 L CB 1.553 43.522 42.059 -0.150 0.000 1.253 361 L HN 0.177 nan 8.230 nan 0.000 0.406 362 G N 2.990 111.901 108.800 0.185 0.000 3.214 362 G HA2 0.760 4.718 3.960 -0.003 0.000 0.188 362 G HA3 0.760 4.718 3.960 -0.003 0.000 0.188 362 G C -1.281 173.917 174.900 0.497 0.000 1.126 362 G CA 0.062 45.347 45.100 0.308 0.000 0.796 362 G HN 0.901 nan 8.290 nan 0.000 0.631 363 F N -1.427 118.626 119.950 0.172 0.000 2.842 363 F HA 0.780 5.305 4.527 -0.003 0.000 0.319 363 F C -0.987 174.928 175.800 0.192 0.000 1.159 363 F CA -1.434 56.705 58.000 0.231 0.000 0.902 363 F CB 0.988 40.160 39.000 0.285 0.000 1.311 363 F HN 0.825 nan 8.300 nan 0.000 0.453 364 R N 0.807 121.496 120.500 0.316 0.000 2.836 364 R HA 0.922 5.260 4.340 -0.003 0.000 0.269 364 R C -1.706 174.833 176.300 0.398 0.000 1.010 364 R CA -0.741 55.472 56.100 0.188 0.000 0.930 364 R CB 1.533 31.945 30.300 0.187 0.000 1.218 364 R HN 0.870 nan 8.270 nan 0.000 0.473 365 c N 0.502 119.300 118.600 0.331 0.000 2.345 365 c HA 0.955 5.523 4.570 -0.003 0.000 0.370 365 c C 0.347 174.604 174.090 0.277 0.000 1.209 365 c CA -0.155 56.374 56.329 0.333 0.000 2.133 365 c CB 1.220 43.929 42.510 0.331 0.000 2.293 365 c HN 0.937 nan 8.230 nan 0.000 0.544 366 A N 0.324 123.306 122.820 0.270 0.000 2.486 366 A HA 1.027 5.345 4.320 -0.003 0.000 0.289 366 A C -0.955 176.785 177.584 0.260 0.000 1.176 366 A CA -0.180 52.050 52.037 0.321 0.000 0.757 366 A CB 1.270 20.527 19.000 0.429 0.000 1.337 366 A HN 1.825 nan 8.150 nan 0.000 0.423 367 A N -0.624 122.393 122.820 0.327 0.000 2.604 367 A HA 0.598 4.916 4.320 -0.003 0.000 0.295 367 A C -0.366 177.417 177.584 0.332 0.000 1.067 367 A CA -0.291 51.888 52.037 0.237 0.000 0.683 367 A CB 0.645 19.723 19.000 0.130 0.000 1.281 367 A HN 0.638 nan 8.150 nan 0.000 0.407 368 D N 0.453 120.989 120.400 0.226 0.000 2.149 368 D HA -0.036 4.602 4.640 -0.003 0.000 0.201 368 D C 0.832 177.312 176.300 0.300 0.000 0.972 368 D CA 1.391 55.535 54.000 0.240 0.000 0.835 368 D CB 0.297 41.176 40.800 0.132 0.000 0.966 368 D HN 0.670 nan 8.370 nan 0.000 0.476 369 R N -0.201 120.415 120.500 0.193 0.000 2.855 369 R HA 0.421 4.759 4.340 -0.003 0.000 0.266 369 R C -0.828 175.347 176.300 -0.207 0.000 1.034 369 R CA -0.763 55.391 56.100 0.090 0.000 0.944 369 R CB 0.897 31.223 30.300 0.044 0.000 1.219 369 R HN -0.161 nan 8.270 nan 0.000 0.474 370 L N 2.774 123.690 121.223 -0.511 0.000 2.499 370 L HA 0.222 4.560 4.340 -0.003 0.000 0.273 370 L C -1.452 175.270 176.870 -0.247 0.000 1.195 370 L CA -1.437 53.092 54.840 -0.519 0.000 0.882 370 L CB 0.238 41.990 42.059 -0.512 0.000 1.133 370 L HN 0.564 nan 8.230 nan 0.000 0.483 371 P HA 0.000 nan 4.420 nan 0.000 0.216 371 P CA 0.000 63.011 63.100 -0.148 0.000 0.800 371 P CB 0.000 31.615 31.700 -0.142 0.000 0.726