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 2gwc_1_F DATA FIRST_RESID 76 DATA SEQUENCE VATEPLTRED LIAYLASGCK SKEKWRIGTE HEKFGFEVNT LRPXKYDQIA DATA SEQUENCE ELLNSIAERF EWEKVXEGDK IIGLKQGKQS ISLEPGGQFE LSGAPLETLH DATA SEQUENCE QTcAEVNSHL YQVKAVAEEX GIGFLGXGFQ PKWRREDIPT XPKGRYDIXR DATA SEQUENCE NYXPKVGSLG LDXXLRTCTV QVNLDFSSEA DXIRKFRAGL ALQPIATALF DATA SEQUENCE ANSPFTEGKP NGFLSXRSHI WTDTDKDRTG XLPFVFDDSF GFEQYVDYAL DATA SEQUENCE DVPXYFAYRN GKYVDcTGXT FRQFLAGKLP cLPGELPTYN DWENHLTTIF DATA SEQUENCE PEVRLKRYXE XRGADGGPWR RLcALPAFWV GLLYDEDVLQ SVLDLTADWT DATA SEQUENCE PAEREXLRNK VPVTGLKTPF RDGLLKHVAE DVLKLAKDGL ERRGYKEVGF DATA SEQUENCE LNAVTEVVRT GVTPAENLLE XYNGEWGQSV DPVFQELLY 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 76 V HA 0.000 nan 4.120 nan 0.000 0.244 76 V C 0.000 176.094 176.094 0.001 0.000 1.182 76 V CA 0.000 62.303 62.300 0.006 0.000 1.235 76 V CB 0.000 31.827 31.823 0.006 0.000 1.184 77 A N 3.086 125.907 122.820 0.002 0.000 2.425 77 A HA 0.713 5.036 4.320 0.005 0.000 0.242 77 A C 0.610 178.188 177.584 -0.010 0.000 1.077 77 A CA 0.534 52.569 52.037 -0.003 0.000 0.781 77 A CB 0.143 19.144 19.000 0.001 0.000 1.020 77 A HN 1.488 nan 8.150 nan 0.000 0.494 78 T N 1.968 116.513 114.554 -0.016 0.000 2.727 78 T HA 0.459 4.811 4.350 0.005 0.000 0.298 78 T C -0.339 174.344 174.700 -0.029 0.000 0.942 78 T CA 0.144 62.228 62.100 -0.027 0.000 0.997 78 T CB 0.351 69.202 68.868 -0.028 0.000 0.917 78 T HN 0.674 nan 8.240 nan 0.000 0.487 79 E N 4.462 124.638 120.200 -0.039 0.000 2.316 79 E HA 0.439 4.791 4.350 0.005 0.000 0.254 79 E C -2.720 173.833 176.600 -0.077 0.000 0.902 79 E CA -1.877 54.496 56.400 -0.044 0.000 0.801 79 E CB 0.764 30.450 29.700 -0.024 0.000 1.270 79 E HN 0.230 nan 8.360 nan 0.000 0.414 80 P HA 0.124 nan 4.420 nan 0.000 0.268 80 P C -0.481 176.727 177.300 -0.153 0.000 1.204 80 P CA -0.085 62.939 63.100 -0.126 0.000 0.768 80 P CB 0.449 32.086 31.700 -0.104 0.000 0.842 81 L N 2.274 123.358 121.223 -0.232 0.000 2.456 81 L HA 0.218 4.561 4.340 0.005 0.000 0.272 81 L C 1.246 177.988 176.870 -0.214 0.000 1.189 81 L CA 0.093 54.770 54.840 -0.272 0.000 0.846 81 L CB 0.129 41.927 42.059 -0.435 0.000 1.111 81 L HN 0.518 nan 8.230 nan 0.000 0.475 82 T N -1.141 113.308 114.554 -0.175 0.000 2.938 82 T HA 0.301 4.654 4.350 0.005 0.000 0.285 82 T C 0.870 175.465 174.700 -0.175 0.000 1.028 82 T CA -0.878 61.135 62.100 -0.145 0.000 1.005 82 T CB 1.882 70.696 68.868 -0.090 0.000 1.157 82 T HN 0.619 nan 8.240 nan 0.000 0.550 83 R N 0.264 120.675 120.500 -0.149 0.000 2.103 83 R HA -0.170 4.173 4.340 0.005 0.000 0.242 83 R C 2.210 178.448 176.300 -0.103 0.000 1.142 83 R CA 2.128 58.137 56.100 -0.151 0.000 0.960 83 R CB -0.388 29.857 30.300 -0.091 0.000 0.858 83 R HN 0.909 nan 8.270 nan 0.000 0.439 84 E N -0.029 120.135 120.200 -0.060 0.000 2.110 84 E HA -0.207 4.146 4.350 0.005 0.000 0.193 84 E C 1.161 177.760 176.600 -0.003 0.000 0.988 84 E CA 1.674 58.062 56.400 -0.020 0.000 0.804 84 E CB 0.037 29.730 29.700 -0.012 0.000 0.745 84 E HN 0.397 nan 8.360 nan 0.000 0.458 85 D N 0.379 120.769 120.400 -0.016 0.000 2.144 85 D HA -0.145 4.497 4.640 0.005 0.000 0.200 85 D C 2.094 178.454 176.300 0.100 0.000 0.978 85 D CA 0.798 54.837 54.000 0.065 0.000 0.833 85 D CB -0.105 40.725 40.800 0.051 0.000 0.961 85 D HN 0.309 nan 8.370 nan 0.000 0.470 86 L N 0.437 121.594 121.223 -0.111 0.000 2.093 86 L HA -0.096 4.247 4.340 0.005 0.000 0.208 86 L C 2.527 179.498 176.870 0.170 0.000 1.085 86 L CA 0.662 55.356 54.840 -0.243 0.000 0.755 86 L CB -0.376 41.129 42.059 -0.923 0.000 0.904 86 L HN -0.001 nan 8.230 nan 0.000 0.435 87 I N 0.363 120.990 120.570 0.096 0.000 2.202 87 I HA -0.243 3.929 4.170 0.005 0.000 0.242 87 I C 2.829 178.957 176.117 0.018 0.000 1.091 87 I CA 1.210 62.581 61.300 0.119 0.000 1.368 87 I CB -0.466 37.588 38.000 0.090 0.000 1.058 87 I HN 0.170 nan 8.210 nan 0.000 0.410 88 A N -0.065 122.776 122.820 0.034 0.000 2.019 88 A HA -0.263 4.060 4.320 0.005 0.000 0.219 88 A C 2.272 179.850 177.584 -0.009 0.000 1.164 88 A CA 1.278 53.305 52.037 -0.017 0.000 0.644 88 A CB -0.944 18.068 19.000 0.020 0.000 0.805 88 A HN 0.530 nan 8.150 nan 0.000 0.449 89 Y N 0.697 121.000 120.300 0.005 0.000 2.128 89 Y HA -0.214 4.339 4.550 0.005 0.000 0.284 89 Y C 1.943 177.829 175.900 -0.024 0.000 1.154 89 Y CA 2.047 60.161 58.100 0.024 0.000 1.149 89 Y CB -0.302 38.325 38.460 0.279 0.000 0.976 89 Y HN 0.239 nan 8.280 nan 0.000 0.505 90 L N -0.409 120.830 121.223 0.026 0.000 2.017 90 L HA -0.200 4.143 4.340 0.005 0.000 0.208 90 L C 2.771 179.330 176.870 -0.518 0.000 1.073 90 L CA 1.217 55.947 54.840 -0.183 0.000 0.745 90 L CB -1.117 40.914 42.059 -0.046 0.000 0.894 90 L HN 0.301 nan 8.230 nan 0.000 0.432 91 A N 0.168 122.443 122.820 -0.909 0.000 2.070 91 A HA -0.192 4.131 4.320 0.005 0.000 0.220 91 A C 2.466 179.900 177.584 -0.250 0.000 1.159 91 A CA 1.691 53.193 52.037 -0.892 0.000 0.656 91 A CB -0.633 17.974 19.000 -0.655 0.000 0.800 91 A HN 0.541 nan 8.150 nan 0.000 0.453 92 S N -0.586 114.971 115.700 -0.239 0.000 2.507 92 S HA 0.060 4.533 4.470 0.005 0.000 0.235 92 S C 1.733 176.238 174.600 -0.159 0.000 0.988 92 S CA 1.041 59.135 58.200 -0.176 0.000 0.944 92 S CB -0.723 62.344 63.200 -0.222 0.000 0.762 92 S HN 0.623 nan 8.310 nan 0.000 0.526 93 G N 0.259 108.968 108.800 -0.151 0.000 2.679 93 G HA2 0.027 3.990 3.960 0.005 0.000 0.212 93 G HA3 0.027 3.990 3.960 0.005 0.000 0.212 93 G C 0.488 175.220 174.900 -0.281 0.000 1.137 93 G CA 0.037 45.006 45.100 -0.218 0.000 0.787 93 G HN 0.580 nan 8.290 nan 0.000 0.534 94 C N 1.582 120.895 119.300 0.023 0.000 2.634 94 C HA 0.471 4.934 4.460 0.005 0.000 0.418 94 C C 0.639 175.651 174.990 0.037 0.000 1.373 94 C CA -0.352 58.745 59.018 0.132 0.000 1.756 94 C CB -0.811 27.099 27.740 0.284 0.000 2.589 94 C HN 0.609 nan 8.230 nan 0.000 0.602 95 K N 1.704 122.157 120.400 0.088 0.000 2.532 95 K HA 0.574 4.897 4.320 0.005 0.000 0.265 95 K C -0.596 176.127 176.600 0.205 0.000 0.948 95 K CA -0.403 55.951 56.287 0.111 0.000 0.842 95 K CB 1.151 33.688 32.500 0.062 0.000 1.392 95 K HN 0.576 nan 8.250 nan 0.000 0.436 96 S N 0.414 116.135 115.700 0.036 0.000 2.576 96 S HA 0.002 4.475 4.470 0.005 0.000 0.272 96 S C 1.084 175.404 174.600 -0.466 0.000 1.352 96 S CA -0.048 58.082 58.200 -0.117 0.000 1.021 96 S CB 1.367 64.492 63.200 -0.125 0.000 0.887 96 S HN 0.892 nan 8.310 nan 0.000 0.542 97 K N 1.252 121.122 120.400 -0.884 0.000 2.113 97 K HA -0.195 4.127 4.320 0.005 0.000 0.208 97 K C 2.041 178.029 176.600 -1.021 0.000 1.047 97 K CA 1.842 57.032 56.287 -1.828 0.000 0.928 97 K CB -0.283 31.353 32.500 -1.440 0.000 0.716 97 K HN 0.844 nan 8.250 nan 0.000 0.446 98 E N 0.540 120.432 120.200 -0.512 0.000 2.338 98 E HA -0.179 4.174 4.350 0.005 0.000 0.197 98 E C 0.769 177.276 176.600 -0.156 0.000 1.007 98 E CA 0.991 57.235 56.400 -0.261 0.000 0.849 98 E CB 0.093 29.694 29.700 -0.164 0.000 0.774 98 E HN 0.224 nan 8.360 nan 0.000 0.506 99 K N 0.204 120.509 120.400 -0.157 0.000 2.374 99 K HA 0.078 4.401 4.320 0.005 0.000 0.196 99 K C -0.147 176.520 176.600 0.112 0.000 1.023 99 K CA -0.253 56.022 56.287 -0.019 0.000 1.103 99 K CB 0.093 32.586 32.500 -0.011 0.000 0.848 99 K HN 0.095 nan 8.250 nan 0.000 0.528 100 W N 2.581 123.807 121.300 -0.122 0.000 2.251 100 W HA 0.116 4.779 4.660 0.004 0.000 0.327 100 W C 0.889 177.406 176.519 -0.003 0.000 1.361 100 W CA -0.431 56.829 57.345 -0.142 0.000 1.234 100 W CB 0.167 29.354 29.460 -0.456 0.000 1.212 100 W HN -0.158 nan 8.180 nan 0.000 0.557 101 R N 2.366 123.024 120.500 0.263 0.000 2.930 101 R HA 0.660 5.003 4.340 0.005 0.000 0.257 101 R C -0.865 175.529 176.300 0.157 0.000 1.107 101 R CA -1.478 54.724 56.100 0.171 0.000 0.999 101 R CB 1.157 31.478 30.300 0.036 0.000 1.209 101 R HN 0.387 nan 8.270 nan 0.000 0.486 102 I N 0.281 120.876 120.570 0.040 0.000 2.410 102 I HA 0.394 4.567 4.170 0.005 0.000 0.286 102 I C 0.314 176.376 176.117 -0.092 0.000 1.009 102 I CA -0.609 60.662 61.300 -0.049 0.000 1.111 102 I CB 2.186 40.149 38.000 -0.061 0.000 1.262 102 I HN 0.546 nan 8.210 nan 0.000 0.443 103 G N 3.662 112.381 108.800 -0.134 0.000 2.417 103 G HA2 0.634 4.597 3.960 0.005 0.000 0.320 103 G HA3 0.634 4.597 3.960 0.005 0.000 0.320 103 G C -0.720 174.115 174.900 -0.107 0.000 1.204 103 G CA -0.264 44.749 45.100 -0.145 0.000 0.923 103 G HN 0.426 nan 8.290 nan 0.000 0.466 104 T N 2.315 116.827 114.554 -0.071 0.000 2.807 104 T HA 0.485 4.838 4.350 0.005 0.000 0.279 104 T C -0.502 174.199 174.700 0.001 0.000 0.993 104 T CA -0.474 61.607 62.100 -0.032 0.000 0.970 104 T CB 1.644 70.496 68.868 -0.025 0.000 0.950 104 T HN 0.600 nan 8.240 nan 0.000 0.441 105 E N 2.308 122.521 120.200 0.021 0.000 2.222 105 E HA 0.581 4.934 4.350 0.005 0.000 0.267 105 E C -0.839 175.824 176.600 0.106 0.000 0.884 105 E CA -1.056 55.360 56.400 0.026 0.000 0.764 105 E CB 1.860 31.555 29.700 -0.007 0.000 1.169 105 E HN 0.891 nan 8.360 nan 0.000 0.413 106 H N -0.587 118.457 119.070 -0.044 0.000 3.012 106 H HA 0.543 5.102 4.556 0.004 0.000 0.367 106 H C -1.291 174.025 175.328 -0.020 0.000 1.211 106 H CA -1.030 55.014 56.048 -0.007 0.000 1.139 106 H CB 1.621 31.402 29.762 0.032 0.000 1.838 106 H HN 0.333 nan 8.280 nan 0.000 0.550 107 E N 1.427 121.574 120.200 -0.089 0.000 2.256 107 E HA 0.468 4.821 4.350 0.005 0.000 0.267 107 E C -1.161 175.432 176.600 -0.012 0.000 0.892 107 E CA -1.288 55.030 56.400 -0.136 0.000 0.775 107 E CB 2.627 32.258 29.700 -0.116 0.000 1.207 107 E HN 0.556 nan 8.360 nan 0.000 0.420 108 K N 1.428 121.844 120.400 0.026 0.000 2.426 108 K HA 0.444 4.766 4.320 0.005 0.000 0.251 108 K C -1.209 175.526 176.600 0.225 0.000 0.941 108 K CA -0.811 55.616 56.287 0.233 0.000 0.808 108 K CB 1.544 34.288 32.500 0.407 0.000 1.265 108 K HN 0.262 nan 8.250 nan 0.000 0.432 109 F N 1.188 121.422 119.950 0.472 0.000 2.424 109 F HA 0.300 4.829 4.527 0.004 0.000 0.356 109 F C 1.231 177.277 175.800 0.409 0.000 1.110 109 F CA -0.236 57.999 58.000 0.391 0.000 1.161 109 F CB 1.030 40.209 39.000 0.299 0.000 1.115 109 F HN 0.596 nan 8.300 nan 0.000 0.507 110 G N 3.612 112.618 108.800 0.343 0.000 2.395 110 G HA2 0.525 4.488 3.960 0.005 0.000 0.283 110 G HA3 0.525 4.488 3.960 0.005 0.000 0.283 110 G C -1.355 173.531 174.900 -0.023 0.000 1.178 110 G CA -0.358 44.519 45.100 -0.372 0.000 0.837 110 G HN 0.597 nan 8.290 nan 0.000 0.518 111 F N -1.018 118.766 119.950 -0.278 0.000 2.631 111 F HA 0.591 5.121 4.527 0.005 0.000 0.308 111 F C -0.434 175.271 175.800 -0.158 0.000 1.097 111 F CA -1.530 56.408 58.000 -0.103 0.000 0.952 111 F CB 1.221 40.289 39.000 0.114 0.000 1.307 111 F HN 0.434 nan 8.300 nan 0.000 0.450 112 E N 1.729 121.939 120.200 0.016 0.000 2.299 112 E HA 0.187 4.540 4.350 0.005 0.000 0.272 112 E C 0.549 177.204 176.600 0.091 0.000 1.043 112 E CA -0.365 56.003 56.400 -0.053 0.000 0.895 112 E CB 2.058 31.728 29.700 -0.050 0.000 1.011 112 E HN 0.638 nan 8.360 nan 0.000 0.432 113 V N 3.854 123.748 119.914 -0.032 0.000 2.490 113 V HA -0.273 3.849 4.120 0.005 0.000 0.250 113 V C 1.451 177.599 176.094 0.090 0.000 1.061 113 V CA 1.658 64.014 62.300 0.095 0.000 1.064 113 V CB -0.331 31.480 31.823 -0.020 0.000 0.670 113 V HN 0.605 nan 8.190 nan 0.000 0.461 114 N N -0.027 118.686 118.700 0.022 0.000 2.368 114 N HA -0.058 4.685 4.740 0.005 0.000 0.176 114 N C 1.912 177.412 175.510 -0.016 0.000 1.021 114 N CA 1.680 54.729 53.050 -0.002 0.000 0.888 114 N CB -0.095 38.383 38.487 -0.016 0.000 0.995 114 N HN 0.679 nan 8.380 nan 0.000 0.437 115 T N -1.719 112.830 114.554 -0.009 0.000 3.022 115 T HA 0.290 4.643 4.350 0.005 0.000 0.250 115 T C 1.057 175.762 174.700 0.008 0.000 1.060 115 T CA -0.096 62.000 62.100 -0.006 0.000 1.013 115 T CB 0.163 69.021 68.868 -0.017 0.000 0.982 115 T HN 0.131 nan 8.240 nan 0.000 0.508 116 L N -0.944 120.261 121.223 -0.030 0.000 4.884 116 L HA -0.178 4.165 4.340 0.005 0.000 0.430 116 L C 0.315 177.243 176.870 0.097 0.000 1.087 116 L CA 0.145 54.864 54.840 -0.201 0.000 1.033 116 L CB -1.614 39.967 42.059 -0.796 0.000 2.030 116 L HN 0.306 nan 8.230 nan 0.000 0.762 117 R N 1.024 121.537 120.500 0.022 0.000 2.643 117 R HA 0.274 4.617 4.340 0.005 0.000 0.270 117 R C -1.767 174.422 176.300 -0.185 0.000 1.061 117 R CA -1.287 54.624 56.100 -0.316 0.000 1.107 117 R CB 0.075 30.158 30.300 -0.362 0.000 0.999 117 R HN -0.037 nan 8.270 nan 0.000 0.460 121 Y N 2.628 122.935 120.300 0.012 0.000 2.181 121 Y HA -0.267 4.286 4.550 0.005 0.000 0.288 121 Y C 1.958 177.872 175.900 0.023 0.000 1.146 121 Y CA 2.766 60.885 58.100 0.031 0.000 1.164 121 Y CB -0.079 38.398 38.460 0.029 0.000 0.982 121 Y HN 0.804 nan 8.280 nan 0.000 0.515 122 D N -0.313 119.997 120.400 -0.149 0.000 2.149 122 D HA -0.262 4.381 4.640 0.005 0.000 0.198 122 D C 1.649 177.816 176.300 -0.222 0.000 0.990 122 D CA 1.984 55.858 54.000 -0.211 0.000 0.839 122 D CB -0.716 40.045 40.800 -0.063 0.000 0.948 122 D HN 0.563 nan 8.370 nan 0.000 0.460 123 Q N -0.067 119.640 119.800 -0.155 0.000 2.123 123 Q HA 0.069 4.412 4.340 0.005 0.000 0.199 123 Q C 2.672 178.589 176.000 -0.137 0.000 0.966 123 Q CA 0.664 56.388 55.803 -0.132 0.000 0.845 123 Q CB 0.042 28.713 28.738 -0.112 0.000 0.907 123 Q HN 0.362 nan 8.270 nan 0.000 0.439 124 I N 0.759 121.247 120.570 -0.137 0.000 2.226 124 I HA -0.285 3.888 4.170 0.005 0.000 0.245 124 I C 2.399 178.445 176.117 -0.118 0.000 1.100 124 I CA 1.008 62.278 61.300 -0.050 0.000 1.374 124 I CB -0.352 37.705 38.000 0.094 0.000 1.057 124 I HN 0.173 nan 8.210 nan 0.000 0.413 125 A N 0.206 122.795 122.820 -0.384 0.000 1.902 125 A HA -0.275 4.048 4.320 0.005 0.000 0.217 125 A C 2.322 179.820 177.584 -0.143 0.000 1.181 125 A CA 1.966 53.810 52.037 -0.323 0.000 0.623 125 A CB -0.676 17.985 19.000 -0.566 0.000 0.818 125 A HN 0.503 nan 8.150 nan 0.000 0.443 126 E N -0.550 119.566 120.200 -0.141 0.000 2.058 126 E HA -0.227 4.126 4.350 0.005 0.000 0.194 126 E C 1.929 178.495 176.600 -0.056 0.000 0.997 126 E CA 1.489 57.837 56.400 -0.085 0.000 0.801 126 E CB -0.228 29.420 29.700 -0.087 0.000 0.746 126 E HN 0.445 nan 8.360 nan 0.000 0.450 127 L N 1.013 122.202 121.223 -0.056 0.000 2.012 127 L HA -0.186 4.157 4.340 0.005 0.000 0.210 127 L C 2.203 179.087 176.870 0.022 0.000 1.073 127 L CA 1.651 56.469 54.840 -0.036 0.000 0.748 127 L CB -0.567 41.443 42.059 -0.082 0.000 0.891 127 L HN 0.236 nan 8.230 nan 0.000 0.431 128 L N -0.499 120.763 121.223 0.065 0.000 2.017 128 L HA -0.254 4.089 4.340 0.005 0.000 0.208 128 L C 2.269 179.153 176.870 0.024 0.000 1.073 128 L CA 2.032 56.911 54.840 0.065 0.000 0.745 128 L CB -0.790 41.311 42.059 0.069 0.000 0.894 128 L HN 0.419 nan 8.230 nan 0.000 0.432 129 N N -0.853 117.854 118.700 0.012 0.000 2.104 129 N HA -0.180 4.563 4.740 0.005 0.000 0.190 129 N C 1.936 177.452 175.510 0.010 0.000 1.024 129 N CA 1.477 54.534 53.050 0.013 0.000 0.853 129 N CB -0.061 38.424 38.487 -0.003 0.000 1.008 129 N HN 0.151 nan 8.380 nan 0.000 0.424 130 S N 0.565 116.263 115.700 -0.004 0.000 2.368 130 S HA -0.015 4.458 4.470 0.005 0.000 0.225 130 S C 1.935 176.536 174.600 0.001 0.000 1.030 130 S CA 0.703 58.893 58.200 -0.018 0.000 0.999 130 S CB -0.177 63.007 63.200 -0.027 0.000 0.844 130 S HN 0.251 nan 8.310 nan 0.000 0.459 131 I N 1.573 122.173 120.570 0.051 0.000 2.226 131 I HA -0.224 3.949 4.170 0.005 0.000 0.245 131 I C 2.662 178.900 176.117 0.202 0.000 1.100 131 I CA 1.101 62.493 61.300 0.153 0.000 1.374 131 I CB -0.476 37.530 38.000 0.010 0.000 1.057 131 I HN 0.265 nan 8.210 nan 0.000 0.413 132 A N 0.255 123.153 122.820 0.129 0.000 1.902 132 A HA -0.266 4.056 4.320 0.005 0.000 0.217 132 A C 2.316 180.005 177.584 0.175 0.000 1.181 132 A CA 2.008 54.180 52.037 0.224 0.000 0.623 132 A CB -0.579 18.513 19.000 0.154 0.000 0.818 132 A HN 0.506 nan 8.150 nan 0.000 0.443 133 E N -0.523 119.717 120.200 0.068 0.000 2.046 133 E HA -0.146 4.207 4.350 0.005 0.000 0.190 133 E C 2.280 178.843 176.600 -0.061 0.000 0.982 133 E CA 0.814 57.219 56.400 0.008 0.000 0.800 133 E CB -0.061 29.627 29.700 -0.019 0.000 0.756 133 E HN 0.577 nan 8.360 nan 0.000 0.449 134 R N -0.952 119.433 120.500 -0.191 0.000 2.090 134 R HA -0.049 4.294 4.340 0.005 0.000 0.228 134 R C 1.095 177.067 176.300 -0.546 0.000 1.110 134 R CA 1.129 56.918 56.100 -0.519 0.000 0.973 134 R CB 0.045 29.726 30.300 -1.031 0.000 0.869 134 R HN 0.202 nan 8.270 nan 0.000 0.440 135 F N 0.322 120.398 119.950 0.210 0.000 2.683 135 F HA 0.239 4.768 4.527 0.003 0.000 0.306 135 F C -0.450 175.500 175.800 0.250 0.000 1.102 135 F CA -0.662 57.503 58.000 0.274 0.000 1.244 135 F CB 0.160 39.409 39.000 0.415 0.000 1.029 135 F HN -0.112 nan 8.300 nan 0.000 0.545 136 E N -0.685 119.695 120.200 0.301 0.000 2.313 136 E HA -0.229 4.123 4.350 0.005 0.000 0.190 136 E C -1.377 175.292 176.600 0.114 0.000 1.406 136 E CA 0.142 56.638 56.400 0.159 0.000 0.668 136 E CB -1.515 28.219 29.700 0.057 0.000 1.135 136 E HN 0.357 nan 8.360 nan 0.000 0.375 137 W N 0.953 122.306 121.300 0.089 0.000 2.627 137 W HA 0.357 5.019 4.660 0.003 0.000 0.339 137 W C 0.620 177.169 176.519 0.050 0.000 1.058 137 W CA -0.726 56.663 57.345 0.073 0.000 1.223 137 W CB 0.872 30.385 29.460 0.088 0.000 1.389 137 W HN 0.144 nan 8.180 nan 0.000 0.541 138 E N 2.998 123.354 120.200 0.259 0.000 2.316 138 E HA 0.130 4.483 4.350 0.005 0.000 0.275 138 E C -0.495 176.211 176.600 0.176 0.000 1.029 138 E CA -0.288 56.212 56.400 0.165 0.000 0.871 138 E CB 0.635 30.398 29.700 0.106 0.000 1.022 138 E HN 0.324 nan 8.360 nan 0.000 0.418 139 K N 2.748 123.223 120.400 0.125 0.000 2.322 139 K HA 0.220 4.543 4.320 0.005 0.000 0.283 139 K C -0.374 176.274 176.600 0.081 0.000 1.042 139 K CA -0.546 55.800 56.287 0.099 0.000 0.958 139 K CB 1.496 34.044 32.500 0.080 0.000 0.984 139 K HN 0.274 nan 8.250 nan 0.000 0.473 143 G N 4.636 113.471 108.800 0.058 0.000 2.591 143 G HA2 -0.383 3.580 3.960 0.005 0.000 0.298 143 G HA3 -0.383 3.580 3.960 0.005 0.000 0.298 143 G C 0.449 175.376 174.900 0.045 0.000 1.195 143 G CA 0.684 45.811 45.100 0.045 0.000 0.989 143 G HN 0.732 nan 8.290 nan 0.000 0.551 144 D N 0.971 121.396 120.400 0.042 0.000 2.328 144 D HA 0.175 4.818 4.640 0.005 0.000 0.221 144 D C 0.399 176.744 176.300 0.075 0.000 1.072 144 D CA 0.438 54.469 54.000 0.051 0.000 0.850 144 D CB 0.180 41.007 40.800 0.045 0.000 0.922 144 D HN 0.316 nan 8.370 nan 0.000 0.516 145 K N 1.230 121.675 120.400 0.075 0.000 2.265 145 K HA 0.327 4.650 4.320 0.005 0.000 0.267 145 K C -0.014 176.675 176.600 0.148 0.000 0.994 145 K CA -0.917 55.450 56.287 0.133 0.000 0.860 145 K CB 2.235 34.749 32.500 0.024 0.000 1.099 145 K HN 0.182 nan 8.250 nan 0.000 0.448 146 I N 4.689 125.377 120.570 0.197 0.000 2.598 146 I HA -0.037 4.136 4.170 0.005 0.000 0.284 146 I C 0.832 177.076 176.117 0.210 0.000 1.140 146 I CA 0.146 61.538 61.300 0.153 0.000 1.420 146 I CB 0.362 38.425 38.000 0.105 0.000 1.387 146 I HN 0.661 nan 8.210 nan 0.000 0.553 147 I N 4.932 125.576 120.570 0.123 0.000 4.240 147 I HA 0.643 4.816 4.170 0.005 0.000 0.331 147 I C 0.438 176.577 176.117 0.037 0.000 1.381 147 I CA -0.114 61.248 61.300 0.104 0.000 1.136 147 I CB 0.395 38.409 38.000 0.022 0.000 1.137 147 I HN 0.570 nan 8.210 nan 0.000 0.411 148 G N 1.068 109.878 108.800 0.016 0.000 2.430 148 G HA2 0.635 4.598 3.960 0.005 0.000 0.300 148 G HA3 0.635 4.598 3.960 0.005 0.000 0.300 148 G C -2.050 172.840 174.900 -0.016 0.000 1.330 148 G CA -0.757 44.316 45.100 -0.046 0.000 0.813 148 G HN 0.069 nan 8.290 nan 0.000 0.487 149 L N -0.469 120.735 121.223 -0.031 0.000 2.393 149 L HA 0.750 5.093 4.340 0.005 0.000 0.260 149 L C -0.517 176.512 176.870 0.265 0.000 1.002 149 L CA -0.927 53.968 54.840 0.091 0.000 0.818 149 L CB 2.866 44.891 42.059 -0.056 0.000 1.369 149 L HN 0.570 nan 8.230 nan 0.000 0.412 150 K N 1.761 122.407 120.400 0.409 0.000 2.468 150 K HA 0.509 4.831 4.320 0.005 0.000 0.252 150 K C -1.645 175.102 176.600 0.246 0.000 0.932 150 K CA -0.555 55.927 56.287 0.325 0.000 0.794 150 K CB 2.389 34.978 32.500 0.149 0.000 1.241 150 K HN 0.632 nan 8.250 nan 0.000 0.428 151 Q N 3.031 122.805 119.800 -0.043 0.000 2.406 151 Q HA 0.302 4.644 4.340 0.005 0.000 0.244 151 Q C -0.000 175.817 176.000 -0.305 0.000 0.884 151 Q CA 0.212 55.768 55.803 -0.411 0.000 0.813 151 Q CB 1.343 29.312 28.738 -1.282 0.000 1.368 151 Q HN 0.913 nan 8.270 nan 0.000 0.439 152 G N 3.732 112.423 108.800 -0.180 0.000 2.629 152 G HA2 -0.393 3.570 3.960 0.005 0.000 0.313 152 G HA3 -0.393 3.570 3.960 0.005 0.000 0.313 152 G C 0.231 175.081 174.900 -0.083 0.000 1.217 152 G CA 0.639 45.665 45.100 -0.124 0.000 0.994 152 G HN 0.611 nan 8.290 nan 0.000 0.549 153 K N 1.355 121.707 120.400 -0.080 0.000 2.410 153 K HA 0.237 4.560 4.320 0.005 0.000 0.200 153 K C 0.945 177.521 176.600 -0.039 0.000 1.023 153 K CA 0.125 56.380 56.287 -0.055 0.000 1.149 153 K CB 0.391 32.854 32.500 -0.061 0.000 0.859 153 K HN 0.493 nan 8.250 nan 0.000 0.514 154 Q N -0.009 119.769 119.800 -0.036 0.000 2.235 154 Q HA 0.381 4.723 4.340 0.005 0.000 0.256 154 Q C -0.696 175.410 176.000 0.176 0.000 0.951 154 Q CA -0.452 55.382 55.803 0.050 0.000 0.890 154 Q CB 2.217 30.995 28.738 0.067 0.000 1.279 154 Q HN -0.076 nan 8.270 nan 0.000 0.444 155 S N 1.165 116.972 115.700 0.177 0.000 2.549 155 S HA 0.592 5.065 4.470 0.005 0.000 0.280 155 S C -0.845 173.756 174.600 0.001 0.000 1.109 155 S CA -0.608 57.686 58.200 0.156 0.000 0.905 155 S CB 1.109 64.337 63.200 0.047 0.000 1.081 155 S HN 0.409 nan 8.310 nan 0.000 0.477 156 I N 2.655 123.150 120.570 -0.125 0.000 2.433 156 I HA 0.539 4.712 4.170 0.005 0.000 0.292 156 I C 0.052 175.987 176.117 -0.304 0.000 1.001 156 I CA -0.169 60.906 61.300 -0.374 0.000 1.119 156 I CB 1.841 39.482 38.000 -0.599 0.000 1.289 156 I HN 0.720 nan 8.210 nan 0.000 0.438 157 S N 6.260 121.761 115.700 -0.332 0.000 2.697 157 S HA 0.781 5.254 4.470 0.005 0.000 0.289 157 S C -0.994 173.478 174.600 -0.214 0.000 1.149 157 S CA -0.991 57.087 58.200 -0.204 0.000 0.850 157 S CB 1.812 64.959 63.200 -0.088 0.000 1.151 157 S HN 0.421 nan 8.310 nan 0.000 0.491 158 L N 1.382 122.574 121.223 -0.050 0.000 2.322 158 L HA 0.595 4.937 4.340 0.005 0.000 0.281 158 L C 0.160 177.128 176.870 0.163 0.000 1.014 158 L CA -0.814 54.057 54.840 0.052 0.000 0.815 158 L CB 1.508 43.649 42.059 0.138 0.000 1.247 158 L HN 0.653 nan 8.230 nan 0.000 0.421 159 E N 2.763 123.015 120.200 0.088 0.000 2.342 159 E HA 0.196 4.548 4.350 0.005 0.000 0.257 159 E C -1.702 174.832 176.600 -0.110 0.000 1.150 159 E CA -1.779 54.611 56.400 -0.017 0.000 0.926 159 E CB 0.749 30.401 29.700 -0.081 0.000 1.074 159 E HN 0.306 nan 8.360 nan 0.000 0.449 160 P HA -0.093 nan 4.420 nan 0.000 0.218 160 P C 0.864 178.092 177.300 -0.120 0.000 1.148 160 P CA 1.352 64.140 63.100 -0.521 0.000 0.822 160 P CB 0.212 31.474 31.700 -0.730 0.000 0.784 161 G N -2.109 106.650 108.800 -0.069 0.000 3.284 161 G HA2 0.355 4.318 3.960 0.005 0.000 0.236 161 G HA3 0.355 4.318 3.960 0.005 0.000 0.236 161 G C 0.968 175.928 174.900 0.101 0.000 1.158 161 G CA 0.259 45.375 45.100 0.027 0.000 0.774 161 G HN 0.382 nan 8.290 nan 0.000 0.545 162 G N -0.573 108.298 108.800 0.119 0.000 2.157 162 G HA2 -0.252 3.711 3.960 0.005 0.000 0.239 162 G HA3 -0.252 3.711 3.960 0.005 0.000 0.239 162 G C 0.278 175.314 174.900 0.226 0.000 0.982 162 G CA -0.050 45.165 45.100 0.192 0.000 0.650 162 G HN 0.584 nan 8.290 nan 0.000 0.527 163 Q N -0.529 119.354 119.800 0.138 0.000 2.300 163 Q HA 0.516 4.859 4.340 0.005 0.000 0.280 163 Q C -0.171 175.914 176.000 0.140 0.000 1.033 163 Q CA 0.059 55.915 55.803 0.089 0.000 0.903 163 Q CB 0.498 29.162 28.738 -0.123 0.000 1.195 163 Q HN 0.306 nan 8.270 nan 0.000 0.386 164 F N 2.394 122.360 119.950 0.027 0.000 2.350 164 F HA 0.193 4.722 4.527 0.004 0.000 0.365 164 F C 0.046 175.760 175.800 -0.143 0.000 1.122 164 F CA -0.457 57.538 58.000 -0.009 0.000 1.139 164 F CB 0.620 39.648 39.000 0.047 0.000 1.220 164 F HN 0.483 nan 8.300 nan 0.000 0.499 165 E N 6.058 126.023 120.200 -0.391 0.000 2.171 165 E HA 0.409 4.762 4.350 0.005 0.000 0.271 165 E C -1.873 174.421 176.600 -0.510 0.000 0.916 165 E CA -1.066 55.098 56.400 -0.394 0.000 0.774 165 E CB 1.637 31.194 29.700 -0.238 0.000 1.128 165 E HN 0.618 nan 8.360 nan 0.000 0.403 166 L N 3.572 124.417 121.223 -0.630 0.000 2.296 166 L HA 0.389 4.732 4.340 0.005 0.000 0.286 166 L C -1.158 175.546 176.870 -0.276 0.000 1.023 166 L CA -0.125 54.383 54.840 -0.554 0.000 0.812 166 L CB 1.712 43.290 42.059 -0.802 0.000 1.223 166 L HN 0.402 nan 8.230 nan 0.000 0.421 167 S N 3.905 119.505 115.700 -0.166 0.000 2.420 167 S HA 0.688 5.161 4.470 0.005 0.000 0.313 167 S C 0.359 174.929 174.600 -0.051 0.000 1.079 167 S CA -0.476 57.676 58.200 -0.080 0.000 1.104 167 S CB 0.964 64.136 63.200 -0.048 0.000 0.969 167 S HN 0.922 nan 8.310 nan 0.000 0.471 168 G N 1.803 110.576 108.800 -0.045 0.000 2.580 168 G HA2 0.592 4.555 3.960 0.005 0.000 0.278 168 G HA3 0.592 4.555 3.960 0.005 0.000 0.278 168 G C 0.085 174.953 174.900 -0.053 0.000 1.212 168 G CA -0.705 44.376 45.100 -0.032 0.000 0.939 168 G HN 0.899 nan 8.290 nan 0.000 0.513 169 A N 0.462 123.252 122.820 -0.051 0.000 2.366 169 A HA 0.598 4.921 4.320 0.005 0.000 0.249 169 A C -2.117 175.416 177.584 -0.085 0.000 1.084 169 A CA -1.014 50.982 52.037 -0.069 0.000 0.794 169 A CB 0.065 19.028 19.000 -0.062 0.000 1.034 169 A HN 0.449 nan 8.150 nan 0.000 0.491 170 P HA 0.305 nan 4.420 nan 0.000 0.269 170 P C -0.976 176.287 177.300 -0.062 0.000 1.252 170 P CA 0.633 63.675 63.100 -0.095 0.000 0.780 170 P CB 0.108 31.747 31.700 -0.102 0.000 0.829 171 L N 2.145 123.336 121.223 -0.053 0.000 2.319 171 L HA 0.384 4.727 4.340 0.005 0.000 0.267 171 L C 1.745 178.597 176.870 -0.029 0.000 1.011 171 L CA -0.643 54.169 54.840 -0.046 0.000 0.818 171 L CB 1.995 44.020 42.059 -0.056 0.000 1.316 171 L HN 0.271 nan 8.230 nan 0.000 0.432 172 E N -0.012 120.159 120.200 -0.049 0.000 2.086 172 E HA -0.047 4.306 4.350 0.005 0.000 0.190 172 E C 0.273 176.795 176.600 -0.131 0.000 0.975 172 E CA 0.789 57.154 56.400 -0.059 0.000 0.813 172 E CB 0.532 30.174 29.700 -0.097 0.000 0.768 172 E HN 0.738 nan 8.360 nan 0.000 0.457 173 T N -3.132 111.313 114.554 -0.181 0.000 2.916 173 T HA 0.312 4.665 4.350 0.005 0.000 0.292 173 T C 0.922 175.526 174.700 -0.161 0.000 1.064 173 T CA -0.766 61.200 62.100 -0.223 0.000 1.011 173 T CB 1.285 69.957 68.868 -0.327 0.000 1.152 173 T HN 0.034 nan 8.240 nan 0.000 0.510 174 L N 0.692 121.780 121.223 -0.226 0.000 2.291 174 L HA 0.012 4.354 4.340 0.005 0.000 0.214 174 L C 2.634 179.233 176.870 -0.452 0.000 1.120 174 L CA 0.693 55.285 54.840 -0.413 0.000 0.799 174 L CB -0.585 41.148 42.059 -0.544 0.000 0.925 174 L HN 0.746 nan 8.230 nan 0.000 0.446 175 H N 0.131 119.211 119.070 0.017 0.000 2.353 175 H HA -0.152 4.407 4.556 0.005 0.000 0.300 175 H C 2.173 177.533 175.328 0.054 0.000 1.090 175 H CA 1.393 57.549 56.048 0.179 0.000 1.327 175 H CB -0.114 29.764 29.762 0.193 0.000 1.383 175 H HN 0.485 nan 8.280 nan 0.000 0.508 176 Q N -0.149 119.704 119.800 0.087 0.000 2.079 176 Q HA -0.087 4.256 4.340 0.005 0.000 0.200 176 Q C 2.290 178.282 176.000 -0.012 0.000 0.974 176 Q CA 1.691 57.508 55.803 0.025 0.000 0.840 176 Q CB -0.034 28.694 28.738 -0.016 0.000 0.898 176 Q HN 0.348 nan 8.270 nan 0.000 0.430 177 T N 0.365 114.875 114.554 -0.074 0.000 2.635 177 T HA -0.241 4.112 4.350 0.005 0.000 0.267 177 T C 1.945 176.613 174.700 -0.053 0.000 1.040 177 T CA 1.303 63.347 62.100 -0.093 0.000 1.156 177 T CB -0.596 68.171 68.868 -0.170 0.000 0.863 177 T HN 0.412 nan 8.240 nan 0.000 0.430 178 c N 1.300 119.863 118.600 -0.062 0.000 2.435 178 c HA 0.229 4.802 4.570 0.005 0.000 0.279 178 c C 3.119 177.278 174.090 0.116 0.000 1.321 178 c CA 0.419 56.797 56.329 0.082 0.000 1.752 178 c CB -1.474 41.178 42.510 0.237 0.000 1.959 178 c HN 0.624 nan 8.230 nan 0.000 0.500 179 A N -0.327 122.550 122.820 0.095 0.000 1.930 179 A HA -0.187 4.136 4.320 0.005 0.000 0.217 179 A C 2.133 179.738 177.584 0.035 0.000 1.175 179 A CA 1.770 53.842 52.037 0.058 0.000 0.627 179 A CB -0.730 18.303 19.000 0.054 0.000 0.815 179 A HN 0.765 nan 8.150 nan 0.000 0.443 180 E N -0.107 120.113 120.200 0.034 0.000 2.077 180 E HA -0.145 4.208 4.350 0.005 0.000 0.193 180 E C 1.882 178.528 176.600 0.076 0.000 0.989 180 E CA 1.495 57.921 56.400 0.042 0.000 0.800 180 E CB -0.134 29.579 29.700 0.021 0.000 0.746 180 E HN 0.324 nan 8.360 nan 0.000 0.452 181 V N 2.246 122.197 119.914 0.061 0.000 2.255 181 V HA -0.318 3.805 4.120 0.005 0.000 0.247 181 V C 2.520 178.655 176.094 0.068 0.000 1.051 181 V CA 2.121 64.462 62.300 0.069 0.000 1.018 181 V CB -0.875 30.973 31.823 0.042 0.000 0.641 181 V HN 0.477 nan 8.190 nan 0.000 0.445 182 N N -0.002 118.707 118.700 0.015 0.000 2.104 182 N HA -0.230 4.513 4.740 0.005 0.000 0.190 182 N C 2.156 177.666 175.510 -0.000 0.000 1.024 182 N CA 2.043 55.057 53.050 -0.059 0.000 0.853 182 N CB -0.112 38.302 38.487 -0.121 0.000 1.008 182 N HN 0.470 nan 8.380 nan 0.000 0.424 183 S N -0.283 115.434 115.700 0.029 0.000 2.370 183 S HA -0.229 4.243 4.470 0.005 0.000 0.226 183 S C 2.022 176.673 174.600 0.086 0.000 1.033 183 S CA 1.648 59.874 58.200 0.044 0.000 1.011 183 S CB -0.657 62.569 63.200 0.043 0.000 0.852 183 S HN 0.620 nan 8.310 nan 0.000 0.457 184 H N 1.040 120.123 119.070 0.020 0.000 2.326 184 H HA 0.128 4.687 4.556 0.005 0.000 0.301 184 H C 1.972 177.252 175.328 -0.079 0.000 1.081 184 H CA 2.068 58.117 56.048 0.001 0.000 1.334 184 H CB -0.535 29.257 29.762 0.049 0.000 1.385 184 H HN 0.379 nan 8.280 nan 0.000 0.504 185 L N -0.722 120.418 121.223 -0.139 0.000 2.083 185 L HA -0.204 4.139 4.340 0.005 0.000 0.209 185 L C 2.265 179.015 176.870 -0.200 0.000 1.083 185 L CA 1.565 56.264 54.840 -0.235 0.000 0.752 185 L CB -0.640 41.349 42.059 -0.116 0.000 0.899 185 L HN 0.362 nan 8.230 nan 0.000 0.433 186 Y N 0.984 121.161 120.300 -0.204 0.000 2.145 186 Y HA -0.296 4.256 4.550 0.004 0.000 0.286 186 Y C 2.719 178.478 175.900 -0.235 0.000 1.145 186 Y CA 1.726 59.717 58.100 -0.182 0.000 1.148 186 Y CB -0.241 38.120 38.460 -0.164 0.000 0.981 186 Y HN 0.154 nan 8.280 nan 0.000 0.507 187 Q N -0.693 118.856 119.800 -0.418 0.000 2.084 187 Q HA -0.164 4.179 4.340 0.005 0.000 0.202 187 Q C 2.348 178.134 176.000 -0.356 0.000 0.978 187 Q CA 1.946 57.374 55.803 -0.625 0.000 0.844 187 Q CB -0.313 27.999 28.738 -0.709 0.000 0.898 187 Q HN 0.407 nan 8.270 nan 0.000 0.426 188 V N 1.314 120.971 119.914 -0.428 0.000 2.295 188 V HA -0.285 3.838 4.120 0.005 0.000 0.246 188 V C 1.981 177.907 176.094 -0.280 0.000 1.049 188 V CA 1.957 63.999 62.300 -0.429 0.000 1.024 188 V CB -0.377 30.996 31.823 -0.751 0.000 0.648 188 V HN 0.295 nan 8.190 nan 0.000 0.447 189 K N 0.126 120.362 120.400 -0.274 0.000 2.148 189 K HA -0.012 4.311 4.320 0.005 0.000 0.204 189 K C 2.255 178.739 176.600 -0.192 0.000 1.050 189 K CA 1.188 57.377 56.287 -0.163 0.000 0.942 189 K CB -0.390 32.034 32.500 -0.128 0.000 0.724 189 K HN 0.466 nan 8.250 nan 0.000 0.446 190 A N 0.845 123.469 122.820 -0.326 0.000 1.940 190 A HA -0.129 4.194 4.320 0.005 0.000 0.219 190 A C 2.270 179.804 177.584 -0.084 0.000 1.176 190 A CA 1.494 53.378 52.037 -0.255 0.000 0.631 190 A CB -0.412 18.375 19.000 -0.354 0.000 0.814 190 A HN 0.077 nan 8.150 nan 0.000 0.446 191 V N -0.932 118.949 119.914 -0.054 0.000 2.426 191 V HA -0.020 4.103 4.120 0.005 0.000 0.242 191 V C 2.954 179.013 176.094 -0.058 0.000 1.036 191 V CA 1.417 63.697 62.300 -0.034 0.000 1.044 191 V CB -0.948 30.868 31.823 -0.012 0.000 0.688 191 V HN 0.553 nan 8.190 nan 0.000 0.462 192 A N -0.397 122.385 122.820 -0.062 0.000 1.972 192 A HA -0.215 4.108 4.320 0.005 0.000 0.219 192 A C 2.124 179.661 177.584 -0.079 0.000 1.169 192 A CA 1.705 53.708 52.037 -0.057 0.000 0.635 192 A CB -0.426 18.603 19.000 0.048 0.000 0.810 192 A HN 0.601 nan 8.150 nan 0.000 0.446 193 E N 0.403 120.563 120.200 -0.067 0.000 2.077 193 E HA -0.141 4.212 4.350 0.005 0.000 0.193 193 E C 0.580 177.146 176.600 -0.058 0.000 0.989 193 E CA 0.823 57.187 56.400 -0.061 0.000 0.800 193 E CB -0.075 29.598 29.700 -0.046 0.000 0.746 193 E HN 0.779 nan 8.360 nan 0.000 0.452 197 I N 1.660 122.087 120.570 -0.238 0.000 2.441 197 I HA 0.678 4.851 4.170 0.005 0.000 0.295 197 I C 0.700 176.501 176.117 -0.526 0.000 0.994 197 I CA -0.581 60.470 61.300 -0.414 0.000 1.144 197 I CB 1.367 39.133 38.000 -0.389 0.000 1.314 197 I HN 0.096 nan 8.210 nan 0.000 0.445 198 G N 4.919 113.137 108.800 -0.971 0.000 2.568 198 G HA2 0.743 4.706 3.960 0.005 0.000 0.313 198 G HA3 0.743 4.706 3.960 0.005 0.000 0.313 198 G C -1.647 172.549 174.900 -1.175 0.000 1.227 198 G CA -0.348 44.176 45.100 -0.960 0.000 0.979 198 G HN 0.270 nan 8.290 nan 0.000 0.486 199 F N -0.642 119.257 119.950 -0.085 0.000 2.520 199 F HA 0.571 5.100 4.527 0.004 0.000 0.322 199 F C -0.208 175.981 175.800 0.649 0.000 1.103 199 F CA -0.779 57.420 58.000 0.333 0.000 0.926 199 F CB 2.542 41.722 39.000 0.300 0.000 1.154 199 F HN 0.335 nan 8.300 nan 0.000 0.453 200 L N 2.561 124.287 121.223 0.838 0.000 2.322 200 L HA 0.890 5.233 4.340 0.005 0.000 0.281 200 L C -0.144 177.031 176.870 0.508 0.000 1.014 200 L CA 0.031 55.178 54.840 0.512 0.000 0.815 200 L CB 1.329 43.559 42.059 0.285 0.000 1.247 200 L HN 0.655 nan 8.230 nan 0.000 0.421 204 F N 1.545 121.672 119.950 0.295 0.000 2.581 204 F HA 0.687 5.217 4.527 0.005 0.000 0.311 204 F C -0.459 175.304 175.800 -0.060 0.000 1.113 204 F CA -1.302 56.815 58.000 0.195 0.000 0.935 204 F CB 2.298 41.344 39.000 0.078 0.000 1.232 204 F HN -0.003 nan 8.300 nan 0.000 0.445 205 Q N 7.836 127.104 119.800 -0.887 0.000 2.242 205 Q HA 0.176 4.518 4.340 0.005 0.000 0.284 205 Q C -2.126 173.618 176.000 -0.427 0.000 1.130 205 Q CA -1.130 54.073 55.803 -1.000 0.000 0.940 205 Q CB 0.893 29.096 28.738 -0.891 0.000 1.146 205 Q HN 0.371 nan 8.270 nan 0.000 0.388 206 P HA -0.010 nan 4.420 nan 0.000 0.240 206 P C 0.094 177.361 177.300 -0.055 0.000 1.190 206 P CA 0.774 63.888 63.100 0.022 0.000 0.781 206 P CB 0.498 32.202 31.700 0.007 0.000 0.931 207 K N -1.527 118.761 120.400 -0.185 0.000 2.424 207 K HA 0.102 4.425 4.320 0.005 0.000 0.200 207 K C -0.106 176.156 176.600 -0.564 0.000 1.279 207 K CA 0.039 56.052 56.287 -0.456 0.000 0.918 207 K CB 0.324 32.402 32.500 -0.704 0.000 1.287 207 K HN -0.047 nan 8.250 nan 0.000 0.502 208 W N 2.516 123.790 121.300 -0.043 0.000 2.516 208 W HA 0.432 5.094 4.660 0.004 0.000 0.343 208 W C 0.055 176.550 176.519 -0.041 0.000 1.094 208 W CA -1.079 56.237 57.345 -0.048 0.000 1.250 208 W CB 0.925 30.348 29.460 -0.061 0.000 1.308 208 W HN -0.153 nan 8.180 nan 0.000 0.588 209 R N 1.171 121.824 120.500 0.256 0.000 2.649 209 R HA 0.243 4.586 4.340 0.005 0.000 0.270 209 R C 1.601 177.971 176.300 0.117 0.000 1.105 209 R CA -0.804 55.387 56.100 0.152 0.000 1.193 209 R CB 0.576 30.955 30.300 0.132 0.000 1.120 209 R HN 0.564 nan 8.270 nan 0.000 0.561 210 R N 1.407 121.957 120.500 0.083 0.000 2.091 210 R HA -0.165 4.178 4.340 0.005 0.000 0.238 210 R C 1.641 177.964 176.300 0.037 0.000 1.136 210 R CA 2.018 58.148 56.100 0.051 0.000 0.959 210 R CB 0.025 30.353 30.300 0.047 0.000 0.856 210 R HN 0.684 nan 8.270 nan 0.000 0.437 211 E N -0.286 119.939 120.200 0.043 0.000 2.482 211 E HA -0.123 4.230 4.350 0.005 0.000 0.196 211 E C 0.249 176.858 176.600 0.016 0.000 1.047 211 E CA 0.680 57.096 56.400 0.026 0.000 0.869 211 E CB 0.118 29.834 29.700 0.028 0.000 0.836 211 E HN 0.336 nan 8.360 nan 0.000 0.520 212 D N 0.824 121.242 120.400 0.031 0.000 2.349 212 D HA 0.086 4.729 4.640 0.005 0.000 0.215 212 D C 0.450 176.700 176.300 -0.083 0.000 1.016 212 D CA 0.106 54.090 54.000 -0.027 0.000 0.870 212 D CB 0.465 41.293 40.800 0.046 0.000 0.917 212 D HN 0.186 nan 8.370 nan 0.000 0.524 213 I N 3.642 124.197 120.570 -0.026 0.000 2.371 213 I HA 0.159 4.332 4.170 0.005 0.000 0.290 213 I C -1.910 174.195 176.117 -0.020 0.000 1.028 213 I CA -2.373 58.914 61.300 -0.022 0.000 1.345 213 I CB 0.347 38.355 38.000 0.013 0.000 1.407 213 I HN -0.254 nan 8.210 nan 0.000 0.501 214 P HA 0.121 nan 4.420 nan 0.000 0.269 214 P C -0.060 177.256 177.300 0.028 0.000 1.209 214 P CA -0.016 63.088 63.100 0.008 0.000 0.776 214 P CB 0.569 32.286 31.700 0.028 0.000 0.876 218 K N 0.030 120.312 120.400 -0.196 0.000 2.450 218 K HA 0.527 4.850 4.320 0.005 0.000 0.257 218 K C 1.286 177.670 176.600 -0.361 0.000 0.953 218 K CA -0.409 55.675 56.287 -0.338 0.000 0.844 218 K CB 2.265 34.409 32.500 -0.593 0.000 1.103 218 K HN 0.238 nan 8.250 nan 0.000 0.429 219 G N 3.122 111.707 108.800 -0.358 0.000 2.469 219 G HA2 -0.322 3.641 3.960 0.005 0.000 0.220 219 G HA3 -0.322 3.641 3.960 0.005 0.000 0.220 219 G C 1.442 176.056 174.900 -0.477 0.000 1.136 219 G CA 0.910 45.828 45.100 -0.303 0.000 0.759 219 G HN 0.698 nan 8.290 nan 0.000 0.562 220 R N -1.135 118.777 120.500 -0.981 0.000 2.092 220 R HA -0.058 4.285 4.340 0.005 0.000 0.231 220 R C 2.105 178.245 176.300 -0.267 0.000 1.119 220 R CA 1.442 57.004 56.100 -0.896 0.000 0.970 220 R CB -0.725 28.744 30.300 -1.385 0.000 0.864 220 R HN 0.349 nan 8.270 nan 0.000 0.440 221 Y N 2.002 122.146 120.300 -0.261 0.000 2.373 221 Y HA -0.054 4.498 4.550 0.004 0.000 0.293 221 Y C 1.802 177.635 175.900 -0.111 0.000 1.129 221 Y CA 0.360 58.374 58.100 -0.143 0.000 1.226 221 Y CB -0.555 37.835 38.460 -0.118 0.000 1.000 221 Y HN 0.106 nan 8.280 nan 0.000 0.549 222 D N 0.283 120.699 120.400 0.027 0.000 2.117 222 D HA -0.105 4.537 4.640 0.005 0.000 0.197 222 D C 1.206 177.519 176.300 0.021 0.000 0.987 222 D CA 0.828 54.834 54.000 0.011 0.000 0.829 222 D CB -0.300 40.488 40.800 -0.020 0.000 0.961 222 D HN 0.189 nan 8.370 nan 0.000 0.460 226 N N 0.333 119.068 118.700 0.059 0.000 2.331 226 N HA -0.112 4.631 4.740 0.005 0.000 0.180 226 N C 0.302 175.888 175.510 0.127 0.000 1.019 226 N CA 0.847 53.944 53.050 0.078 0.000 0.881 226 N CB 0.288 38.823 38.487 0.081 0.000 0.972 226 N HN 0.028 nan 8.380 nan 0.000 0.435 230 K N 0.603 120.893 120.400 -0.183 0.000 2.296 230 K HA 0.086 4.409 4.320 0.005 0.000 0.200 230 K C 1.327 177.802 176.600 -0.209 0.000 1.048 230 K CA 1.667 57.833 56.287 -0.202 0.000 0.966 230 K CB 0.347 32.682 32.500 -0.274 0.000 0.754 230 K HN 0.242 nan 8.250 nan 0.000 0.466 231 V N -4.243 115.525 119.914 -0.244 0.000 3.432 231 V HA 0.447 4.569 4.120 0.005 0.000 0.298 231 V C 0.307 176.369 176.094 -0.054 0.000 1.464 231 V CA -0.072 62.141 62.300 -0.144 0.000 1.046 231 V CB 0.686 32.410 31.823 -0.164 0.000 0.887 231 V HN 0.155 nan 8.190 nan 0.000 0.441 232 G N 0.319 109.083 108.800 -0.059 0.000 2.328 232 G HA2 0.412 4.375 3.960 0.005 0.000 0.295 232 G HA3 0.412 4.375 3.960 0.005 0.000 0.295 232 G C -0.010 174.865 174.900 -0.042 0.000 1.413 232 G CA 0.307 45.388 45.100 -0.033 0.000 0.817 232 G HN 0.688 nan 8.290 nan 0.000 0.546 233 S N -1.186 114.492 115.700 -0.036 0.000 2.524 233 S HA 0.271 4.744 4.470 0.005 0.000 0.215 233 S C 1.392 175.966 174.600 -0.042 0.000 0.986 233 S CA 0.131 58.312 58.200 -0.031 0.000 0.911 233 S CB 0.010 63.201 63.200 -0.014 0.000 0.805 233 S HN 0.420 nan 8.310 nan 0.000 0.501 234 L N 0.699 121.880 121.223 -0.070 0.000 2.858 234 L HA 0.421 4.764 4.340 0.005 0.000 0.251 234 L C 2.290 179.076 176.870 -0.140 0.000 1.149 234 L CA 0.355 55.137 54.840 -0.096 0.000 0.955 234 L CB -0.093 41.886 42.059 -0.133 0.000 1.289 234 L HN 0.465 nan 8.230 nan 0.000 0.542 235 G N 0.713 109.435 108.800 -0.130 0.000 2.432 235 G HA2 -0.183 3.780 3.960 0.005 0.000 0.219 235 G HA3 -0.183 3.780 3.960 0.005 0.000 0.219 235 G C 1.489 176.291 174.900 -0.163 0.000 1.135 235 G CA 0.461 45.459 45.100 -0.170 0.000 0.767 235 G HN 0.225 nan 8.290 nan 0.000 0.550 236 L N 0.228 121.390 121.223 -0.102 0.000 2.141 236 L HA 0.049 4.392 4.340 0.005 0.000 0.209 236 L C 1.122 177.945 176.870 -0.078 0.000 1.094 236 L CA 0.261 55.052 54.840 -0.082 0.000 0.763 236 L CB -0.401 41.631 42.059 -0.045 0.000 0.908 236 L HN 0.111 nan 8.230 nan 0.000 0.437 241 R N 0.412 120.910 120.500 -0.002 0.000 2.549 241 R HA 0.231 4.574 4.340 0.005 0.000 0.344 241 R C 0.023 176.367 176.300 0.073 0.000 0.979 241 R CA 0.452 56.505 56.100 -0.077 0.000 1.140 241 R CB 1.501 31.526 30.300 -0.459 0.000 1.377 241 R HN 0.265 nan 8.270 nan 0.000 0.541 242 T N -2.111 112.551 114.554 0.180 0.000 2.912 242 T HA 0.598 4.951 4.350 0.005 0.000 0.288 242 T C -0.150 174.602 174.700 0.088 0.000 1.030 242 T CA -0.636 61.619 62.100 0.258 0.000 1.020 242 T CB 2.173 71.152 68.868 0.184 0.000 1.056 242 T HN -0.026 nan 8.240 nan 0.000 0.480 243 C N 1.527 120.883 119.300 0.093 0.000 2.626 243 C HA 0.872 5.335 4.460 0.005 0.000 0.310 243 C C 0.372 175.428 174.990 0.109 0.000 1.191 243 C CA -0.521 58.462 59.018 -0.057 0.000 1.517 243 C CB 1.631 29.195 27.740 -0.295 0.000 2.102 243 C HN 1.141 nan 8.230 nan 0.000 0.479 244 T N 0.833 115.445 114.554 0.096 0.000 2.924 244 T HA 0.707 5.059 4.350 0.005 0.000 0.291 244 T C -1.367 173.403 174.700 0.117 0.000 1.045 244 T CA -0.338 61.834 62.100 0.120 0.000 1.015 244 T CB 1.584 70.520 68.868 0.113 0.000 1.103 244 T HN 0.696 nan 8.240 nan 0.000 0.496 245 V N 5.071 125.042 119.914 0.095 0.000 2.409 245 V HA 0.689 4.811 4.120 0.005 0.000 0.291 245 V C -0.759 175.340 176.094 0.008 0.000 1.020 245 V CA -0.396 61.952 62.300 0.080 0.000 0.848 245 V CB 1.214 33.080 31.823 0.072 0.000 0.990 245 V HN 1.026 nan 8.190 nan 0.000 0.430 246 Q N 4.883 124.692 119.800 0.016 0.000 2.458 246 Q HA 0.853 5.195 4.340 0.005 0.000 0.282 246 Q C -1.762 174.222 176.000 -0.026 0.000 1.106 246 Q CA -0.889 54.901 55.803 -0.021 0.000 0.814 246 Q CB 2.655 31.376 28.738 -0.028 0.000 1.425 246 Q HN 0.562 nan 8.270 nan 0.000 0.437 247 V N 1.439 121.316 119.914 -0.063 0.000 2.789 247 V HA 0.508 4.631 4.120 0.005 0.000 0.311 247 V C -1.718 174.303 176.094 -0.122 0.000 1.073 247 V CA -0.716 61.537 62.300 -0.079 0.000 0.921 247 V CB 2.252 34.051 31.823 -0.040 0.000 1.009 247 V HN 0.887 nan 8.190 nan 0.000 0.426 248 N N 6.205 124.836 118.700 -0.115 0.000 2.400 248 N HA 0.710 5.453 4.740 0.005 0.000 0.288 248 N C -1.116 174.307 175.510 -0.145 0.000 1.024 248 N CA -0.215 52.777 53.050 -0.097 0.000 0.894 248 N CB 1.932 40.290 38.487 -0.216 0.000 1.173 248 N HN 0.584 nan 8.380 nan 0.000 0.487 249 L N 0.436 121.596 121.223 -0.105 0.000 2.350 249 L HA 0.528 4.870 4.340 0.005 0.000 0.260 249 L C -0.418 176.404 176.870 -0.080 0.000 1.015 249 L CA -1.001 53.774 54.840 -0.109 0.000 0.821 249 L CB 2.135 44.046 42.059 -0.246 0.000 1.370 249 L HN 0.254 nan 8.230 nan 0.000 0.416 250 D N 0.539 120.862 120.400 -0.127 0.000 2.268 250 D HA 0.586 5.229 4.640 0.005 0.000 0.249 250 D C -1.036 174.865 176.300 -0.665 0.000 1.008 250 D CA 0.032 53.765 54.000 -0.445 0.000 0.939 250 D CB 2.286 42.842 40.800 -0.408 0.000 1.170 250 D HN 0.195 nan 8.370 nan 0.000 0.468 251 F N -1.631 118.105 119.950 -0.358 0.000 2.577 251 F HA 0.436 4.967 4.527 0.005 0.000 0.318 251 F C 0.942 176.774 175.800 0.052 0.000 1.065 251 F CA -1.048 56.797 58.000 -0.258 0.000 0.929 251 F CB 1.099 40.034 39.000 -0.108 0.000 1.237 251 F HN 0.174 nan 8.300 nan 0.000 0.468 252 S N -0.683 115.305 115.700 0.481 0.000 2.502 252 S HA 0.418 4.891 4.470 0.005 0.000 0.215 252 S C 0.216 175.028 174.600 0.354 0.000 1.009 252 S CA 0.482 58.962 58.200 0.467 0.000 0.908 252 S CB -0.604 62.898 63.200 0.503 0.000 0.801 252 S HN 1.128 nan 8.310 nan 0.000 0.505 253 S N -0.234 115.677 115.700 0.352 0.000 2.611 253 S HA 0.445 4.918 4.470 0.005 0.000 0.268 253 S C 0.219 174.880 174.600 0.101 0.000 1.156 253 S CA -0.468 57.870 58.200 0.230 0.000 0.817 253 S CB 1.151 64.435 63.200 0.140 0.000 1.122 253 S HN 0.071 nan 8.310 nan 0.000 0.466 254 E N 0.566 120.776 120.200 0.018 0.000 2.077 254 E HA -0.087 4.266 4.350 0.005 0.000 0.193 254 E C 2.085 178.512 176.600 -0.289 0.000 0.989 254 E CA 1.445 57.648 56.400 -0.328 0.000 0.800 254 E CB -0.498 29.046 29.700 -0.260 0.000 0.746 254 E HN 0.745 nan 8.360 nan 0.000 0.452 255 A N 0.946 123.693 122.820 -0.122 0.000 1.902 255 A HA -0.160 4.162 4.320 0.005 0.000 0.217 255 A C 1.304 178.849 177.584 -0.065 0.000 1.181 255 A CA 1.390 53.376 52.037 -0.084 0.000 0.623 255 A CB -0.512 18.470 19.000 -0.029 0.000 0.818 255 A HN 0.386 nan 8.150 nan 0.000 0.443 259 R N 1.835 122.286 120.500 -0.081 0.000 2.081 259 R HA -0.069 4.274 4.340 0.005 0.000 0.235 259 R C 1.897 178.161 176.300 -0.060 0.000 1.131 259 R CA 1.612 57.671 56.100 -0.069 0.000 0.960 259 R CB -0.153 30.128 30.300 -0.031 0.000 0.856 259 R HN 0.279 nan 8.270 nan 0.000 0.436 260 K N -0.201 120.168 120.400 -0.051 0.000 2.057 260 K HA -0.125 4.198 4.320 0.005 0.000 0.206 260 K C 1.882 178.434 176.600 -0.080 0.000 1.050 260 K CA 1.278 57.528 56.287 -0.062 0.000 0.935 260 K CB -0.175 32.278 32.500 -0.078 0.000 0.715 260 K HN 0.134 nan 8.250 nan 0.000 0.439 261 F N 1.558 121.359 119.950 -0.249 0.000 2.102 261 F HA -0.232 4.298 4.527 0.005 0.000 0.298 261 F C 2.443 178.005 175.800 -0.396 0.000 1.105 261 F CA 1.134 58.936 58.000 -0.330 0.000 1.239 261 F CB 0.160 38.940 39.000 -0.368 0.000 0.991 261 F HN -0.045 nan 8.300 nan 0.000 0.474 262 R N 0.022 120.378 120.500 -0.241 0.000 2.073 262 R HA -0.160 4.183 4.340 0.005 0.000 0.234 262 R C 2.410 178.676 176.300 -0.056 0.000 1.134 262 R CA 1.231 57.053 56.100 -0.464 0.000 0.952 262 R CB -0.780 29.186 30.300 -0.556 0.000 0.850 262 R HN 0.328 nan 8.270 nan 0.000 0.433 263 A N 0.712 123.514 122.820 -0.029 0.000 1.883 263 A HA -0.126 4.197 4.320 0.005 0.000 0.217 263 A C 2.398 180.052 177.584 0.118 0.000 1.186 263 A CA 1.926 53.988 52.037 0.042 0.000 0.624 263 A CB -1.334 17.687 19.000 0.036 0.000 0.822 263 A HN 0.490 nan 8.150 nan 0.000 0.444 264 G N -0.372 108.434 108.800 0.010 0.000 2.421 264 G HA2 -0.160 3.803 3.960 0.005 0.000 0.216 264 G HA3 -0.160 3.803 3.960 0.005 0.000 0.216 264 G C 1.596 176.506 174.900 0.016 0.000 1.171 264 G CA 1.089 46.101 45.100 -0.146 0.000 0.775 264 G HN 0.425 nan 8.290 nan 0.000 0.543 265 L N 0.648 121.931 121.223 0.099 0.000 2.005 265 L HA -0.022 4.320 4.340 0.005 0.000 0.207 265 L C 3.455 180.483 176.870 0.263 0.000 1.072 265 L CA 1.085 56.041 54.840 0.194 0.000 0.744 265 L CB -0.481 41.737 42.059 0.265 0.000 0.895 265 L HN 0.294 nan 8.230 nan 0.000 0.433 266 A N -0.108 122.907 122.820 0.325 0.000 1.917 266 A HA -0.192 4.130 4.320 0.005 0.000 0.219 266 A C 2.149 179.909 177.584 0.295 0.000 1.182 266 A CA 1.641 53.839 52.037 0.268 0.000 0.633 266 A CB -0.734 18.334 19.000 0.113 0.000 0.819 266 A HN 0.413 nan 8.150 nan 0.000 0.448 267 L N -1.165 120.239 121.223 0.301 0.000 2.558 267 L HA -0.040 4.302 4.340 0.005 0.000 0.225 267 L C 2.494 179.654 176.870 0.483 0.000 1.128 267 L CA 0.539 55.607 54.840 0.381 0.000 0.868 267 L CB -0.262 42.028 42.059 0.384 0.000 1.006 267 L HN 0.427 nan 8.230 nan 0.000 0.454 268 Q N 1.069 121.127 119.800 0.431 0.000 2.096 268 Q HA -0.150 4.192 4.340 0.005 0.000 0.204 268 Q C -0.629 175.532 176.000 0.267 0.000 0.982 268 Q CA 2.009 58.044 55.803 0.388 0.000 0.850 268 Q CB -0.948 27.913 28.738 0.205 0.000 0.901 268 Q HN 0.234 nan 8.270 nan 0.000 0.422 269 P HA -0.134 nan 4.420 nan 0.000 0.218 269 P C 0.697 178.056 177.300 0.100 0.000 1.148 269 P CA 1.179 64.351 63.100 0.120 0.000 0.822 269 P CB -0.035 31.707 31.700 0.070 0.000 0.784 270 I N -0.747 119.903 120.570 0.133 0.000 2.202 270 I HA -0.230 3.943 4.170 0.005 0.000 0.242 270 I C 2.372 178.506 176.117 0.028 0.000 1.091 270 I CA 1.357 62.712 61.300 0.091 0.000 1.368 270 I CB -0.910 37.186 38.000 0.161 0.000 1.058 270 I HN -0.089 nan 8.210 nan 0.000 0.410 271 A N 0.548 123.405 122.820 0.062 0.000 1.892 271 A HA -0.251 4.072 4.320 0.005 0.000 0.218 271 A C 2.401 180.050 177.584 0.108 0.000 1.188 271 A CA 2.707 54.707 52.037 -0.061 0.000 0.631 271 A CB -1.275 17.834 19.000 0.182 0.000 0.822 271 A HN 0.393 nan 8.150 nan 0.000 0.447 272 T N 0.246 114.878 114.554 0.129 0.000 2.720 272 T HA -0.087 4.266 4.350 0.005 0.000 0.268 272 T C 2.186 176.949 174.700 0.105 0.000 1.037 272 T CA 1.832 64.010 62.100 0.131 0.000 1.144 272 T CB -0.489 68.451 68.868 0.120 0.000 0.864 272 T HN 0.638 nan 8.240 nan 0.000 0.444 273 A N 1.127 123.979 122.820 0.053 0.000 1.898 273 A HA 0.050 4.373 4.320 0.005 0.000 0.216 273 A C 2.317 179.874 177.584 -0.045 0.000 1.181 273 A CA 1.087 53.125 52.037 0.002 0.000 0.620 273 A CB -0.797 18.189 19.000 -0.023 0.000 0.819 273 A HN 0.474 nan 8.150 nan 0.000 0.442 274 L N -2.258 118.916 121.223 -0.082 0.000 2.131 274 L HA -0.124 4.219 4.340 0.005 0.000 0.210 274 L C 1.761 178.391 176.870 -0.400 0.000 1.092 274 L CA 1.228 55.911 54.840 -0.261 0.000 0.759 274 L CB -0.372 41.455 42.059 -0.386 0.000 0.903 274 L HN 0.433 nan 8.230 nan 0.000 0.435 275 F N -0.285 119.589 119.950 -0.126 0.000 2.695 275 F HA 0.302 4.832 4.527 0.004 0.000 0.303 275 F C 1.415 177.203 175.800 -0.021 0.000 1.091 275 F CA -0.570 57.388 58.000 -0.071 0.000 1.300 275 F CB -0.070 38.894 39.000 -0.060 0.000 1.071 275 F HN -0.148 nan 8.300 nan 0.000 0.578 276 A N 1.278 124.148 122.820 0.082 0.000 2.561 276 A HA 0.065 4.388 4.320 0.005 0.000 0.251 276 A C 0.640 178.243 177.584 0.032 0.000 1.062 276 A CA 0.607 52.681 52.037 0.062 0.000 0.761 276 A CB -0.327 18.686 19.000 0.022 0.000 0.986 276 A HN 0.386 nan 8.150 nan 0.000 0.510 277 N N 0.573 119.310 118.700 0.063 0.000 2.577 277 N HA 0.084 4.827 4.740 0.005 0.000 0.285 277 N C -0.770 174.780 175.510 0.066 0.000 1.658 277 N CA 0.434 53.516 53.050 0.055 0.000 0.865 277 N CB 0.523 39.076 38.487 0.110 0.000 1.419 277 N HN 0.567 nan 8.380 nan 0.000 0.495 278 S N -0.908 114.803 115.700 0.018 0.000 2.512 278 S HA 0.383 4.856 4.470 0.005 0.000 0.161 278 S C -2.418 172.120 174.600 -0.104 0.000 1.383 278 S CA -0.683 57.540 58.200 0.038 0.000 1.248 278 S CB 1.505 64.805 63.200 0.166 0.000 1.488 278 S HN 0.061 nan 8.310 nan 0.000 0.382 279 P HA 0.309 nan 4.420 nan 0.000 0.255 279 P C -0.568 176.431 177.300 -0.502 0.000 1.248 279 P CA 0.041 62.858 63.100 -0.471 0.000 0.807 279 P CB -0.162 31.110 31.700 -0.713 0.000 1.150 280 F N -0.161 119.784 119.950 -0.008 0.000 2.480 280 F HA 0.552 5.081 4.527 0.004 0.000 0.329 280 F C 0.643 176.490 175.800 0.077 0.000 1.091 280 F CA -0.654 57.330 58.000 -0.027 0.000 0.972 280 F CB 1.485 40.464 39.000 -0.035 0.000 1.150 280 F HN -0.423 nan 8.300 nan 0.000 0.467 281 T N 1.333 116.036 114.554 0.249 0.000 2.928 281 T HA 0.332 4.685 4.350 0.005 0.000 0.296 281 T C -0.635 174.151 174.700 0.144 0.000 1.000 281 T CA -0.975 61.276 62.100 0.253 0.000 0.989 281 T CB 1.296 70.246 68.868 0.137 0.000 1.005 281 T HN 0.647 nan 8.240 nan 0.000 0.442 282 E N 1.558 121.819 120.200 0.102 0.000 2.269 282 E HA -0.230 4.123 4.350 0.005 0.000 0.223 282 E C 1.025 177.600 176.600 -0.041 0.000 1.244 282 E CA 0.866 57.267 56.400 0.002 0.000 0.713 282 E CB -1.497 28.225 29.700 0.037 0.000 1.178 282 E HN 1.268 nan 8.360 nan 0.000 0.370 283 G N -0.526 108.233 108.800 -0.069 0.000 2.159 283 G HA2 -0.345 3.618 3.960 0.005 0.000 0.256 283 G HA3 -0.345 3.618 3.960 0.005 0.000 0.256 283 G C 0.101 175.004 174.900 0.004 0.000 0.977 283 G CA 0.731 45.778 45.100 -0.090 0.000 0.652 283 G HN 0.249 nan 8.290 nan 0.000 0.531 284 K N -0.282 120.132 120.400 0.023 0.000 2.512 284 K HA 0.452 4.775 4.320 0.005 0.000 0.263 284 K C -3.060 173.559 176.600 0.031 0.000 0.966 284 K CA -2.161 54.142 56.287 0.026 0.000 0.851 284 K CB 2.762 35.303 32.500 0.068 0.000 1.395 284 K HN -0.121 nan 8.250 nan 0.000 0.440 285 P HA -0.000 nan 4.420 nan 0.000 0.264 285 P C -0.231 177.063 177.300 -0.009 0.000 1.193 285 P CA 0.136 63.203 63.100 -0.055 0.000 0.763 285 P CB 0.290 31.923 31.700 -0.112 0.000 0.810 286 N N 2.109 120.805 118.700 -0.007 0.000 2.336 286 N HA 0.106 4.849 4.740 0.005 0.000 0.189 286 N C 1.215 176.779 175.510 0.089 0.000 1.113 286 N CA 0.444 53.518 53.050 0.040 0.000 0.858 286 N CB -0.393 38.100 38.487 0.009 0.000 0.970 286 N HN 0.559 nan 8.380 nan 0.000 0.471 287 G N -1.431 107.353 108.800 -0.026 0.000 2.176 287 G HA2 -0.254 3.709 3.960 0.005 0.000 0.253 287 G HA3 -0.254 3.709 3.960 0.005 0.000 0.253 287 G C -0.282 174.404 174.900 -0.356 0.000 0.979 287 G CA 0.112 45.109 45.100 -0.171 0.000 0.641 287 G HN 0.325 nan 8.290 nan 0.000 0.530 288 F N -0.922 118.920 119.950 -0.180 0.000 2.575 288 F HA 0.712 5.242 4.527 0.005 0.000 0.330 288 F C 1.489 177.186 175.800 -0.172 0.000 1.056 288 F CA -1.037 56.859 58.000 -0.173 0.000 0.964 288 F CB 1.346 40.231 39.000 -0.191 0.000 1.258 288 F HN -0.119 nan 8.300 nan 0.000 0.484 289 L N -0.325 120.922 121.223 0.039 0.000 2.286 289 L HA 0.167 4.510 4.340 0.005 0.000 0.203 289 L C 0.842 177.722 176.870 0.016 0.000 1.068 289 L CA 0.581 55.406 54.840 -0.024 0.000 0.811 289 L CB 0.019 42.056 42.059 -0.037 0.000 0.989 289 L HN 0.554 nan 8.230 nan 0.000 0.467 293 S N 0.132 115.945 115.700 0.187 0.000 2.368 293 S HA -0.187 4.286 4.470 0.005 0.000 0.225 293 S C 1.578 176.290 174.600 0.187 0.000 1.030 293 S CA 1.975 60.322 58.200 0.244 0.000 0.999 293 S CB -0.376 62.941 63.200 0.195 0.000 0.844 293 S HN 0.533 nan 8.310 nan 0.000 0.459 294 H N 1.045 120.101 119.070 -0.022 0.000 2.352 294 H HA 0.013 4.572 4.556 0.005 0.000 0.299 294 H C 1.867 177.124 175.328 -0.119 0.000 1.097 294 H CA 2.190 58.165 56.048 -0.121 0.000 1.311 294 H CB -0.493 28.955 29.762 -0.523 0.000 1.377 294 H HN 0.433 nan 8.280 nan 0.000 0.504 295 I N -0.720 119.724 120.570 -0.210 0.000 2.248 295 I HA -0.337 3.836 4.170 0.005 0.000 0.248 295 I C 1.667 177.631 176.117 -0.255 0.000 1.107 295 I CA 1.484 62.618 61.300 -0.277 0.000 1.373 295 I CB -0.392 37.452 38.000 -0.259 0.000 1.055 295 I HN 0.422 nan 8.210 nan 0.000 0.418 296 W N 0.552 121.800 121.300 -0.086 0.000 2.611 296 W HA -0.135 4.528 4.660 0.004 0.000 0.251 296 W C 2.576 179.070 176.519 -0.042 0.000 1.265 296 W CA 1.162 58.487 57.345 -0.035 0.000 1.295 296 W CB -0.240 29.227 29.460 0.010 0.000 1.129 296 W HN 0.239 nan 8.180 nan 0.000 0.630 297 T N -4.012 110.579 114.554 0.062 0.000 3.107 297 T HA -0.018 4.335 4.350 0.005 0.000 0.249 297 T C 0.551 175.217 174.700 -0.057 0.000 1.096 297 T CA 0.630 62.732 62.100 0.003 0.000 1.012 297 T CB 0.068 68.906 68.868 -0.050 0.000 0.977 297 T HN -0.111 nan 8.240 nan 0.000 0.527 298 D N -0.014 120.319 120.400 -0.111 0.000 2.952 298 D HA 0.326 4.969 4.640 0.005 0.000 0.373 298 D C 0.828 177.091 176.300 -0.061 0.000 1.360 298 D CA -0.175 53.776 54.000 -0.082 0.000 0.788 298 D CB 0.527 41.251 40.800 -0.127 0.000 1.192 298 D HN 0.124 nan 8.370 nan 0.000 0.462 299 T N -0.971 113.583 114.554 -0.000 0.000 3.156 299 T HA 0.140 4.493 4.350 0.005 0.000 0.236 299 T C -0.271 174.491 174.700 0.103 0.000 0.978 299 T CA 0.109 62.211 62.100 0.003 0.000 1.240 299 T CB 0.544 69.387 68.868 -0.041 0.000 0.951 299 T HN 0.124 nan 8.240 nan 0.000 0.420 300 D N 0.347 120.863 120.400 0.193 0.000 2.369 300 D HA 0.102 4.745 4.640 0.005 0.000 0.212 300 D C 0.414 176.845 176.300 0.218 0.000 1.326 300 D CA -0.286 53.841 54.000 0.212 0.000 0.933 300 D CB 1.018 42.013 40.800 0.325 0.000 1.516 300 D HN 0.189 nan 8.370 nan 0.000 0.557 301 K N 2.305 122.799 120.400 0.157 0.000 2.283 301 K HA -0.106 4.216 4.320 0.005 0.000 0.202 301 K C 0.250 176.950 176.600 0.166 0.000 1.048 301 K CA 1.022 57.399 56.287 0.149 0.000 0.948 301 K CB 0.190 32.755 32.500 0.109 0.000 0.742 301 K HN 0.127 nan 8.250 nan 0.000 0.458 302 D N 1.558 122.057 120.400 0.165 0.000 2.264 302 D HA -0.127 4.516 4.640 0.005 0.000 0.208 302 D C 1.272 177.662 176.300 0.151 0.000 0.966 302 D CA 1.076 55.163 54.000 0.146 0.000 0.864 302 D CB 0.139 41.013 40.800 0.122 0.000 0.933 302 D HN 0.592 nan 8.370 nan 0.000 0.499 303 R N -0.397 120.218 120.500 0.192 0.000 2.592 303 R HA 0.179 4.522 4.340 0.005 0.000 0.439 303 R C -0.178 176.279 176.300 0.262 0.000 0.995 303 R CA -0.283 55.916 56.100 0.164 0.000 1.141 303 R CB -0.009 30.303 30.300 0.019 0.000 1.495 303 R HN -0.004 nan 8.270 nan 0.000 0.579 304 T N -2.909 111.812 114.554 0.278 0.000 2.864 304 T HA 0.855 5.207 4.350 0.005 0.000 0.289 304 T C 0.393 175.204 174.700 0.184 0.000 1.082 304 T CA -0.353 61.897 62.100 0.249 0.000 1.009 304 T CB 2.089 71.154 68.868 0.328 0.000 1.234 304 T HN 0.458 nan 8.240 nan 0.000 0.526 308 P HA -0.174 nan 4.420 nan 0.000 0.219 308 P C 1.544 178.844 177.300 0.000 0.000 1.146 308 P CA 1.194 64.302 63.100 0.013 0.000 0.808 308 P CB 0.005 31.729 31.700 0.040 0.000 0.779 309 F N -2.048 117.844 119.950 -0.097 0.000 2.451 309 F HA -0.038 4.492 4.527 0.005 0.000 0.299 309 F C 1.599 177.238 175.800 -0.269 0.000 1.101 309 F CA 0.406 58.342 58.000 -0.107 0.000 1.436 309 F CB -1.709 37.245 39.000 -0.076 0.000 1.074 309 F HN -0.304 nan 8.300 nan 0.000 0.553 310 V N 0.385 119.502 119.914 -1.327 0.000 2.594 310 V HA -0.270 3.853 4.120 0.005 0.000 0.253 310 V C 1.830 177.254 176.094 -1.118 0.000 1.069 310 V CA 1.718 62.873 62.300 -1.908 0.000 1.082 310 V CB -0.937 29.608 31.823 -2.131 0.000 0.680 310 V HN 0.390 nan 8.190 nan 0.000 0.469 311 F N -0.881 118.762 119.950 -0.513 0.000 2.797 311 F HA 0.159 4.688 4.527 0.005 0.000 0.302 311 F C 0.953 176.683 175.800 -0.117 0.000 1.130 311 F CA -0.310 57.536 58.000 -0.257 0.000 1.387 311 F CB -0.119 38.773 39.000 -0.180 0.000 1.107 311 F HN 0.144 nan 8.300 nan 0.000 0.577 312 D N 0.630 121.061 120.400 0.053 0.000 2.372 312 D HA -0.030 4.612 4.640 0.005 0.000 0.243 312 D C 0.942 177.298 176.300 0.093 0.000 1.121 312 D CA 0.146 54.205 54.000 0.099 0.000 0.898 312 D CB 0.719 41.604 40.800 0.142 0.000 1.202 312 D HN 0.023 nan 8.370 nan 0.000 0.428 313 D N -0.054 120.393 120.400 0.078 0.000 2.182 313 D HA -0.149 4.494 4.640 0.005 0.000 0.201 313 D C 1.835 178.173 176.300 0.064 0.000 0.986 313 D CA 1.114 55.149 54.000 0.059 0.000 0.847 313 D CB -0.169 40.658 40.800 0.045 0.000 0.942 313 D HN 0.365 nan 8.370 nan 0.000 0.467 314 S N -0.265 115.487 115.700 0.087 0.000 2.474 314 S HA -0.126 4.347 4.470 0.005 0.000 0.235 314 S C 0.787 175.436 174.600 0.082 0.000 0.997 314 S CA -0.322 57.925 58.200 0.078 0.000 0.949 314 S CB -0.611 62.645 63.200 0.092 0.000 0.766 314 S HN 0.156 nan 8.310 nan 0.000 0.517 315 F N 2.930 122.865 119.950 -0.025 0.000 2.572 315 F HA 0.488 5.018 4.527 0.005 0.000 0.370 315 F C 0.830 176.565 175.800 -0.107 0.000 1.103 315 F CA 0.826 58.791 58.000 -0.059 0.000 1.286 315 F CB 0.131 39.021 39.000 -0.183 0.000 1.105 315 F HN 0.333 nan 8.300 nan 0.000 0.583 316 G N 4.275 112.284 108.800 -1.319 0.000 2.428 316 G HA2 0.173 4.136 3.960 0.005 0.000 0.304 316 G HA3 0.173 4.136 3.960 0.005 0.000 0.304 316 G C -0.475 173.896 174.900 -0.881 0.000 1.303 316 G CA -0.687 43.805 45.100 -1.014 0.000 0.825 316 G HN 0.437 nan 8.290 nan 0.000 0.484 317 F N 0.262 119.981 119.950 -0.385 0.000 2.154 317 F HA -0.010 4.519 4.527 0.005 0.000 0.301 317 F C 2.559 178.354 175.800 -0.008 0.000 1.087 317 F CA 2.020 59.931 58.000 -0.148 0.000 1.274 317 F CB -0.021 38.941 39.000 -0.063 0.000 1.009 317 F HN 0.663 nan 8.300 nan 0.000 0.485 318 E N 0.124 120.403 120.200 0.132 0.000 2.051 318 E HA -0.305 4.047 4.350 0.005 0.000 0.192 318 E C 2.277 178.954 176.600 0.127 0.000 0.991 318 E CA 1.430 57.902 56.400 0.120 0.000 0.799 318 E CB -0.250 29.486 29.700 0.061 0.000 0.748 318 E HN 0.527 nan 8.360 nan 0.000 0.449 319 Q N -0.744 119.098 119.800 0.070 0.000 2.124 319 Q HA -0.231 4.112 4.340 0.005 0.000 0.202 319 Q C 1.963 178.174 176.000 0.352 0.000 0.977 319 Q CA 1.628 57.534 55.803 0.173 0.000 0.850 319 Q CB -0.248 28.639 28.738 0.248 0.000 0.901 319 Q HN 0.434 nan 8.270 nan 0.000 0.429 320 Y N -0.124 120.380 120.300 0.341 0.000 2.224 320 Y HA -0.204 4.349 4.550 0.005 0.000 0.289 320 Y C 1.948 178.123 175.900 0.458 0.000 1.146 320 Y CA 1.385 59.817 58.100 0.553 0.000 1.182 320 Y CB -0.023 38.752 38.460 0.524 0.000 0.983 320 Y HN -0.037 nan 8.280 nan 0.000 0.524 321 V N 0.222 120.418 119.914 0.470 0.000 2.343 321 V HA -0.303 3.820 4.120 0.005 0.000 0.247 321 V C 1.985 178.223 176.094 0.240 0.000 1.051 321 V CA 2.202 64.754 62.300 0.420 0.000 1.036 321 V CB -0.559 31.477 31.823 0.355 0.000 0.654 321 V HN 0.406 nan 8.190 nan 0.000 0.451 322 D N -1.086 119.404 120.400 0.150 0.000 2.117 322 D HA -0.184 4.459 4.640 0.005 0.000 0.198 322 D C 1.932 178.244 176.300 0.020 0.000 0.982 322 D CA 1.509 55.547 54.000 0.064 0.000 0.828 322 D CB -0.287 40.534 40.800 0.035 0.000 0.967 322 D HN 0.555 nan 8.370 nan 0.000 0.464 323 Y N 2.099 122.299 120.300 -0.166 0.000 2.040 323 Y HA -0.316 4.237 4.550 0.005 0.000 0.275 323 Y C 2.252 178.053 175.900 -0.165 0.000 1.171 323 Y CA 2.137 60.066 58.100 -0.284 0.000 1.123 323 Y CB -0.746 37.444 38.460 -0.450 0.000 0.963 323 Y HN -0.050 nan 8.280 nan 0.000 0.493 324 A N 0.386 122.969 122.820 -0.395 0.000 1.933 324 A HA -0.136 4.187 4.320 0.005 0.000 0.218 324 A C 2.397 180.000 177.584 0.032 0.000 1.175 324 A CA 1.715 53.529 52.037 -0.371 0.000 0.628 324 A CB -1.209 17.675 19.000 -0.193 0.000 0.814 324 A HN 0.601 nan 8.150 nan 0.000 0.444 325 L N -0.563 120.738 121.223 0.130 0.000 2.131 325 L HA -0.176 4.167 4.340 0.005 0.000 0.210 325 L C 1.245 178.144 176.870 0.050 0.000 1.092 325 L CA 1.302 56.222 54.840 0.133 0.000 0.759 325 L CB -0.360 41.750 42.059 0.084 0.000 0.903 325 L HN 0.314 nan 8.230 nan 0.000 0.435 326 D N -1.151 119.233 120.400 -0.026 0.000 2.360 326 D HA 0.070 4.713 4.640 0.005 0.000 0.210 326 D C 0.491 176.752 176.300 -0.065 0.000 1.047 326 D CA 0.203 54.180 54.000 -0.037 0.000 0.854 326 D CB 0.411 41.187 40.800 -0.039 0.000 0.936 326 D HN -0.016 nan 8.370 nan 0.000 0.514 327 V N 3.357 123.188 119.914 -0.139 0.000 2.521 327 V HA 0.086 4.209 4.120 0.005 0.000 0.286 327 V C -1.707 174.388 176.094 0.001 0.000 1.034 327 V CA -1.055 61.155 62.300 -0.150 0.000 1.045 327 V CB 0.847 32.454 31.823 -0.361 0.000 0.974 327 V HN -0.034 nan 8.190 nan 0.000 0.480 331 F N -0.728 119.396 119.950 0.290 0.000 2.741 331 F HA 0.901 5.431 4.527 0.005 0.000 0.313 331 F C -1.093 174.847 175.800 0.233 0.000 1.153 331 F CA -1.797 56.344 58.000 0.235 0.000 0.931 331 F CB 1.158 40.359 39.000 0.335 0.000 1.335 331 F HN -0.030 nan 8.300 nan 0.000 0.460 332 A N 0.772 123.879 122.820 0.478 0.000 2.393 332 A HA 0.660 4.982 4.320 0.005 0.000 0.306 332 A C -2.469 175.344 177.584 0.382 0.000 1.050 332 A CA -0.710 51.565 52.037 0.397 0.000 0.724 332 A CB 1.057 20.108 19.000 0.085 0.000 1.248 332 A HN 0.962 nan 8.150 nan 0.000 0.424 333 Y N 3.146 123.567 120.300 0.202 0.000 2.367 333 Y HA 0.636 5.189 4.550 0.005 0.000 0.342 333 Y C -0.041 175.830 175.900 -0.048 0.000 0.979 333 Y CA -0.137 57.900 58.100 -0.104 0.000 1.161 333 Y CB 0.547 38.859 38.460 -0.247 0.000 1.155 333 Y HN 0.616 nan 8.280 nan 0.000 0.503 334 R N 4.247 124.423 120.500 -0.540 0.000 2.604 334 R HA 0.217 4.560 4.340 0.005 0.000 0.281 334 R C -0.658 175.349 176.300 -0.487 0.000 1.020 334 R CA -1.168 54.704 56.100 -0.380 0.000 0.899 334 R CB 1.207 31.412 30.300 -0.158 0.000 1.205 334 R HN 0.938 nan 8.270 nan 0.000 0.450 335 N N 0.808 119.295 118.700 -0.354 0.000 2.740 335 N HA -0.244 4.499 4.740 0.005 0.000 0.248 335 N C 0.589 175.913 175.510 -0.310 0.000 1.062 335 N CA 0.926 53.828 53.050 -0.247 0.000 0.704 335 N CB -0.641 37.751 38.487 -0.158 0.000 0.968 335 N HN 1.065 nan 8.380 nan 0.000 0.547 336 G N -0.559 107.950 108.800 -0.486 0.000 2.155 336 G HA2 -0.387 3.576 3.960 0.005 0.000 0.257 336 G HA3 -0.387 3.576 3.960 0.005 0.000 0.257 336 G C -0.025 174.693 174.900 -0.304 0.000 0.983 336 G CA 1.169 46.110 45.100 -0.265 0.000 0.676 336 G HN 0.816 nan 8.290 nan 0.000 0.528 337 K N -1.364 118.653 120.400 -0.640 0.000 2.509 337 K HA 0.652 4.975 4.320 0.005 0.000 0.266 337 K C -1.190 175.163 176.600 -0.412 0.000 0.987 337 K CA -1.348 54.756 56.287 -0.304 0.000 0.868 337 K CB 1.314 33.760 32.500 -0.091 0.000 1.421 337 K HN 0.012 nan 8.250 nan 0.000 0.444 338 Y N 0.551 120.838 120.300 -0.023 0.000 2.350 338 Y HA 0.283 4.836 4.550 0.005 0.000 0.340 338 Y C -0.027 175.891 175.900 0.029 0.000 1.006 338 Y CA -0.664 57.450 58.100 0.024 0.000 1.166 338 Y CB 1.651 40.025 38.460 -0.143 0.000 1.168 338 Y HN 0.189 nan 8.280 nan 0.000 0.502 339 V N 3.559 123.582 119.914 0.182 0.000 2.427 339 V HA 0.098 4.220 4.120 0.005 0.000 0.286 339 V C -0.034 176.170 176.094 0.184 0.000 1.034 339 V CA -1.067 61.303 62.300 0.116 0.000 0.893 339 V CB 1.448 33.287 31.823 0.027 0.000 0.982 339 V HN 0.636 nan 8.190 nan 0.000 0.452 340 D N 3.232 123.711 120.400 0.131 0.000 2.346 340 D HA 0.102 4.745 4.640 0.005 0.000 0.260 340 D C 0.122 176.465 176.300 0.071 0.000 1.252 340 D CA 0.033 54.111 54.000 0.130 0.000 0.895 340 D CB 0.813 41.667 40.800 0.090 0.000 1.097 340 D HN 0.663 nan 8.370 nan 0.000 0.489 341 c N 3.495 122.140 118.600 0.074 0.000 2.742 341 c HA 0.151 4.723 4.570 0.005 0.000 0.283 341 c C 0.794 174.868 174.090 -0.027 0.000 1.451 341 c CA -0.580 55.742 56.329 -0.012 0.000 1.785 341 c CB -1.413 41.051 42.510 -0.075 0.000 2.664 341 c HN 0.635 nan 8.230 nan 0.000 0.544 342 T N -0.258 114.277 114.554 -0.031 0.000 2.940 342 T HA 0.485 4.838 4.350 0.005 0.000 0.309 342 T C 0.714 175.390 174.700 -0.039 0.000 1.056 342 T CA 0.956 62.969 62.100 -0.145 0.000 1.137 342 T CB 0.886 69.587 68.868 -0.278 0.000 0.976 342 T HN 1.424 nan 8.240 nan 0.000 0.547 346 F N 0.847 120.683 119.950 -0.190 0.000 2.365 346 F HA 0.231 4.761 4.527 0.005 0.000 0.300 346 F C 2.615 178.372 175.800 -0.071 0.000 1.090 346 F CA 0.937 58.849 58.000 -0.147 0.000 1.408 346 F CB -0.012 38.760 39.000 -0.380 0.000 1.060 346 F HN 0.642 nan 8.300 nan 0.000 0.534 347 R N 0.063 120.601 120.500 0.065 0.000 2.073 347 R HA -0.206 4.137 4.340 0.005 0.000 0.234 347 R C 2.226 178.496 176.300 -0.050 0.000 1.134 347 R CA 2.049 58.147 56.100 -0.004 0.000 0.952 347 R CB -0.247 30.054 30.300 0.001 0.000 0.850 347 R HN 0.378 nan 8.270 nan 0.000 0.433 348 Q N -0.659 119.113 119.800 -0.047 0.000 2.084 348 Q HA -0.209 4.134 4.340 0.005 0.000 0.202 348 Q C 1.943 177.910 176.000 -0.056 0.000 0.978 348 Q CA 1.814 57.582 55.803 -0.057 0.000 0.844 348 Q CB -0.240 28.460 28.738 -0.064 0.000 0.898 348 Q HN 0.416 nan 8.270 nan 0.000 0.426 349 F N 1.075 120.835 119.950 -0.317 0.000 2.091 349 F HA -0.293 4.237 4.527 0.005 0.000 0.299 349 F C 2.008 177.549 175.800 -0.432 0.000 1.103 349 F CA 0.725 58.452 58.000 -0.454 0.000 1.228 349 F CB 0.053 38.548 39.000 -0.843 0.000 0.984 349 F HN 0.067 nan 8.300 nan 0.000 0.477 350 L N -0.033 121.020 121.223 -0.284 0.000 2.081 350 L HA -0.265 4.078 4.340 0.005 0.000 0.212 350 L C 2.404 179.178 176.870 -0.161 0.000 1.080 350 L CA 1.285 55.956 54.840 -0.282 0.000 0.754 350 L CB -0.676 41.254 42.059 -0.216 0.000 0.893 350 L HN 0.187 nan 8.230 nan 0.000 0.433 351 A N -0.927 121.832 122.820 -0.102 0.000 2.278 351 A HA 0.317 4.640 4.320 0.005 0.000 0.212 351 A C 1.564 179.117 177.584 -0.052 0.000 1.213 351 A CA 0.595 52.589 52.037 -0.072 0.000 0.840 351 A CB -0.338 18.626 19.000 -0.059 0.000 0.866 351 A HN 0.523 nan 8.150 nan 0.000 0.489 352 G N -0.252 108.528 108.800 -0.032 0.000 2.160 352 G HA2 -0.265 3.698 3.960 0.005 0.000 0.251 352 G HA3 -0.265 3.698 3.960 0.005 0.000 0.251 352 G C 0.507 175.388 174.900 -0.031 0.000 1.008 352 G CA 0.691 45.784 45.100 -0.012 0.000 0.724 352 G HN 0.514 nan 8.290 nan 0.000 0.514 353 K N -0.436 119.937 120.400 -0.044 0.000 2.514 353 K HA 0.331 4.654 4.320 0.005 0.000 0.207 353 K C 0.890 177.439 176.600 -0.086 0.000 1.035 353 K CA -0.424 55.829 56.287 -0.058 0.000 1.113 353 K CB 0.387 32.858 32.500 -0.049 0.000 0.846 353 K HN 0.363 nan 8.250 nan 0.000 0.491 354 L N 2.314 123.457 121.223 -0.132 0.000 2.410 354 L HA 0.071 4.414 4.340 0.005 0.000 0.273 354 L C -1.650 175.132 176.870 -0.147 0.000 1.144 354 L CA -1.300 53.421 54.840 -0.198 0.000 0.863 354 L CB 0.763 42.579 42.059 -0.406 0.000 1.140 354 L HN -0.138 nan 8.230 nan 0.000 0.463 355 P HA -0.066 nan 4.420 nan 0.000 0.229 355 P C 1.437 178.686 177.300 -0.085 0.000 1.160 355 P CA 0.642 63.694 63.100 -0.080 0.000 0.777 355 P CB 0.087 31.753 31.700 -0.056 0.000 0.814 356 c N -3.005 115.526 118.600 -0.116 0.000 2.485 356 c HA 0.197 4.770 4.570 0.005 0.000 0.278 356 c C 1.172 175.187 174.090 -0.125 0.000 1.356 356 c CA 0.004 56.269 56.329 -0.106 0.000 1.747 356 c CB -1.466 40.978 42.510 -0.110 0.000 2.001 356 c HN 0.042 nan 8.230 nan 0.000 0.501 357 L N 1.954 123.070 121.223 -0.178 0.000 2.551 357 L HA 0.372 4.715 4.340 0.005 0.000 0.248 357 L C -2.548 174.246 176.870 -0.125 0.000 1.509 357 L CA -1.312 53.434 54.840 -0.157 0.000 0.842 357 L CB 1.132 43.057 42.059 -0.223 0.000 1.087 357 L HN 0.048 nan 8.230 nan 0.000 0.512 358 P HA 0.130 nan 4.420 nan 0.000 0.271 358 P C 0.945 178.217 177.300 -0.047 0.000 1.220 358 P CA 0.851 63.910 63.100 -0.068 0.000 0.768 358 P CB 1.493 33.160 31.700 -0.055 0.000 0.848 359 G N 1.764 110.541 108.800 -0.038 0.000 2.205 359 G HA2 -0.206 3.757 3.960 0.005 0.000 0.261 359 G HA3 -0.206 3.757 3.960 0.005 0.000 0.261 359 G C 0.207 175.102 174.900 -0.008 0.000 0.980 359 G CA -0.164 44.922 45.100 -0.025 0.000 0.632 359 G HN 0.561 nan 8.290 nan 0.000 0.533 360 E N 0.381 120.586 120.200 0.009 0.000 2.313 360 E HA 0.536 4.889 4.350 0.005 0.000 0.276 360 E C 0.643 177.328 176.600 0.142 0.000 1.031 360 E CA -0.163 56.278 56.400 0.067 0.000 0.857 360 E CB 0.871 30.626 29.700 0.092 0.000 1.040 360 E HN 0.455 nan 8.360 nan 0.000 0.408 361 L N 5.192 126.445 121.223 0.049 0.000 2.331 361 L HA 0.442 4.785 4.340 0.005 0.000 0.275 361 L C -1.968 174.738 176.870 -0.273 0.000 1.022 361 L CA -2.009 52.775 54.840 -0.094 0.000 0.812 361 L CB 1.602 43.586 42.059 -0.125 0.000 1.257 361 L HN 0.263 nan 8.230 nan 0.000 0.435 362 P HA 0.190 nan 4.420 nan 0.000 0.276 362 P C -0.682 176.343 177.300 -0.458 0.000 1.244 362 P CA -0.318 62.211 63.100 -0.952 0.000 0.801 362 P CB 1.224 31.968 31.700 -1.592 0.000 1.006 363 T N -1.514 112.867 114.554 -0.288 0.000 2.923 363 T HA 0.283 4.636 4.350 0.005 0.000 0.281 363 T C 0.982 175.568 174.700 -0.190 0.000 0.995 363 T CA -0.284 61.690 62.100 -0.211 0.000 0.985 363 T CB 0.134 68.980 68.868 -0.038 0.000 1.114 363 T HN 0.196 nan 8.240 nan 0.000 0.548 364 Y N 0.364 120.638 120.300 -0.043 0.000 2.274 364 Y HA -0.075 4.477 4.550 0.005 0.000 0.290 364 Y C 2.888 178.736 175.900 -0.087 0.000 1.145 364 Y CA 1.435 59.464 58.100 -0.120 0.000 1.203 364 Y CB -0.581 37.823 38.460 -0.094 0.000 0.984 364 Y HN 0.734 nan 8.280 nan 0.000 0.533 365 N N 0.108 118.905 118.700 0.161 0.000 2.188 365 N HA -0.184 4.559 4.740 0.005 0.000 0.184 365 N C 1.111 176.723 175.510 0.171 0.000 1.018 365 N CA 1.303 54.444 53.050 0.151 0.000 0.858 365 N CB -0.050 38.528 38.487 0.153 0.000 0.989 365 N HN 0.334 nan 8.380 nan 0.000 0.426 366 D N 0.335 120.853 120.400 0.197 0.000 2.123 366 D HA -0.212 4.431 4.640 0.005 0.000 0.196 366 D C 1.552 178.077 176.300 0.375 0.000 0.992 366 D CA 0.675 54.870 54.000 0.324 0.000 0.833 366 D CB -0.609 40.334 40.800 0.238 0.000 0.954 366 D HN 0.513 nan 8.370 nan 0.000 0.455 367 W N 1.695 122.975 121.300 -0.033 0.000 2.355 367 W HA -0.228 4.435 4.660 0.005 0.000 0.309 367 W C 2.255 178.614 176.519 -0.266 0.000 1.206 367 W CA 1.194 58.289 57.345 -0.417 0.000 1.284 367 W CB 0.129 29.309 29.460 -0.466 0.000 1.145 367 W HN -0.077 nan 8.180 nan 0.000 0.502 368 E N 0.849 120.942 120.200 -0.178 0.000 2.070 368 E HA -0.277 4.076 4.350 0.005 0.000 0.197 368 E C 1.630 178.183 176.600 -0.078 0.000 1.004 368 E CA 2.427 58.752 56.400 -0.125 0.000 0.805 368 E CB -0.973 28.769 29.700 0.070 0.000 0.744 368 E HN 0.380 nan 8.360 nan 0.000 0.451 369 N N -1.340 117.386 118.700 0.043 0.000 2.069 369 N HA -0.240 4.502 4.740 0.005 0.000 0.191 369 N C 1.826 177.305 175.510 -0.051 0.000 1.031 369 N CA 1.211 54.322 53.050 0.102 0.000 0.852 369 N CB -0.318 38.327 38.487 0.264 0.000 1.018 369 N HN 0.275 nan 8.380 nan 0.000 0.423 370 H N 1.076 120.029 119.070 -0.196 0.000 2.357 370 H HA 0.051 4.610 4.556 0.005 0.000 0.301 370 H C 1.936 176.986 175.328 -0.464 0.000 1.082 370 H CA 1.199 57.051 56.048 -0.327 0.000 1.342 370 H CB -0.216 29.352 29.762 -0.323 0.000 1.389 370 H HN 0.114 nan 8.280 nan 0.000 0.511 371 L N -0.474 120.366 121.223 -0.638 0.000 2.191 371 L HA -0.134 4.209 4.340 0.005 0.000 0.212 371 L C 1.876 178.490 176.870 -0.426 0.000 1.103 371 L CA 1.615 56.084 54.840 -0.619 0.000 0.769 371 L CB -0.303 41.396 42.059 -0.601 0.000 0.908 371 L HN 0.324 nan 8.230 nan 0.000 0.438 372 T N -2.011 112.359 114.554 -0.306 0.000 3.148 372 T HA -0.043 4.310 4.350 0.005 0.000 0.253 372 T C 1.606 176.183 174.700 -0.204 0.000 1.134 372 T CA 1.173 63.184 62.100 -0.147 0.000 1.051 372 T CB -0.206 68.675 68.868 0.021 0.000 0.959 372 T HN 0.485 nan 8.240 nan 0.000 0.525 373 T N -0.728 113.521 114.554 -0.508 0.000 3.105 373 T HA 0.409 4.762 4.350 0.005 0.000 0.253 373 T C 0.386 174.254 174.700 -1.386 0.000 1.047 373 T CA -0.365 61.262 62.100 -0.788 0.000 0.944 373 T CB -0.392 68.013 68.868 -0.772 0.000 1.016 373 T HN 0.258 nan 8.240 nan 0.000 0.544 374 I N 1.456 121.385 120.570 -1.069 0.000 2.359 374 I HA 0.420 4.593 4.170 0.005 0.000 0.294 374 I C -0.734 174.998 176.117 -0.642 0.000 0.987 374 I CA -1.193 59.643 61.300 -0.774 0.000 1.225 374 I CB 1.294 39.044 38.000 -0.416 0.000 1.366 374 I HN 0.048 nan 8.210 nan 0.000 0.466 375 F N 5.829 125.793 119.950 0.023 0.000 2.679 375 F HA 0.376 4.906 4.527 0.005 0.000 0.354 375 F C -2.392 173.299 175.800 -0.182 0.000 1.423 375 F CA -2.368 55.573 58.000 -0.097 0.000 1.141 375 F CB -0.309 38.672 39.000 -0.033 0.000 1.168 375 F HN 0.216 nan 8.300 nan 0.000 0.530 376 P HA 0.177 nan 4.420 nan 0.000 0.279 376 P C 0.967 178.221 177.300 -0.076 0.000 1.276 376 P CA -0.223 62.905 63.100 0.046 0.000 0.801 376 P CB 1.234 33.028 31.700 0.156 0.000 1.127 377 E N -0.912 119.255 120.200 -0.054 0.000 2.153 377 E HA -0.020 4.333 4.350 0.005 0.000 0.194 377 E C 0.262 176.794 176.600 -0.114 0.000 0.988 377 E CA 1.180 57.526 56.400 -0.091 0.000 0.811 377 E CB -0.209 29.483 29.700 -0.014 0.000 0.746 377 E HN 0.175 nan 8.360 nan 0.000 0.466 378 V N 0.905 120.771 119.914 -0.080 0.000 2.656 378 V HA 0.368 4.491 4.120 0.005 0.000 0.307 378 V C -0.040 175.951 176.094 -0.172 0.000 1.051 378 V CA -0.874 61.300 62.300 -0.210 0.000 0.893 378 V CB 2.761 34.410 31.823 -0.289 0.000 0.999 378 V HN -0.045 nan 8.190 nan 0.000 0.426 379 R N 3.088 123.419 120.500 -0.281 0.000 2.740 379 R HA 0.740 5.083 4.340 0.005 0.000 0.282 379 R C -1.932 174.106 176.300 -0.437 0.000 0.969 379 R CA -0.782 55.204 56.100 -0.189 0.000 0.918 379 R CB 2.005 32.249 30.300 -0.094 0.000 1.175 379 R HN 0.589 nan 8.270 nan 0.000 0.464 380 L N 3.680 124.641 121.223 -0.437 0.000 2.313 380 L HA 0.462 4.805 4.340 0.005 0.000 0.283 380 L C -0.708 175.944 176.870 -0.362 0.000 1.013 380 L CA 0.083 54.585 54.840 -0.564 0.000 0.816 380 L CB 1.417 42.968 42.059 -0.847 0.000 1.236 380 L HN 0.730 nan 8.230 nan 0.000 0.419 381 K N 3.332 123.509 120.400 -0.372 0.000 2.673 381 K HA 0.464 4.787 4.320 0.005 0.000 0.299 381 K C 0.583 177.068 176.600 -0.192 0.000 0.969 381 K CA -0.693 55.407 56.287 -0.313 0.000 1.151 381 K CB 0.553 32.761 32.500 -0.486 0.000 3.456 381 K HN 0.367 nan 8.250 nan 0.000 1.144 382 R N 0.451 120.772 120.500 -0.299 0.000 2.313 382 R HA 0.080 4.423 4.340 0.005 0.000 0.199 382 R C -0.172 176.045 176.300 -0.138 0.000 0.958 382 R CA 0.547 56.550 56.100 -0.161 0.000 1.047 382 R CB -0.005 30.140 30.300 -0.258 0.000 0.955 382 R HN 0.371 nan 8.270 nan 0.000 0.481 388 G N 0.337 109.112 108.800 -0.041 0.000 2.603 388 G HA2 0.292 4.255 3.960 0.005 0.000 0.214 388 G HA3 0.292 4.255 3.960 0.005 0.000 0.214 388 G C 0.460 175.393 174.900 0.056 0.000 1.140 388 G CA 0.737 45.852 45.100 0.025 0.000 0.800 388 G HN 0.247 nan 8.290 nan 0.000 0.533 389 A N 0.465 123.302 122.820 0.028 0.000 2.330 389 A HA 0.611 4.934 4.320 0.005 0.000 0.327 389 A C -1.200 176.436 177.584 0.086 0.000 1.155 389 A CA -0.585 51.460 52.037 0.012 0.000 0.803 389 A CB 1.112 19.965 19.000 -0.244 0.000 1.208 389 A HN 0.077 nan 8.150 nan 0.000 0.477 390 D N 1.269 121.767 120.400 0.164 0.000 2.372 390 D HA 0.422 5.065 4.640 0.005 0.000 0.243 390 D C 1.053 177.477 176.300 0.206 0.000 1.121 390 D CA 1.024 55.144 54.000 0.200 0.000 0.898 390 D CB 0.898 41.827 40.800 0.214 0.000 1.202 390 D HN 0.715 nan 8.370 nan 0.000 0.428 391 G N -0.003 108.926 108.800 0.215 0.000 2.630 391 G HA2 0.479 4.442 3.960 0.005 0.000 0.236 391 G HA3 0.479 4.442 3.960 0.005 0.000 0.236 391 G C 0.283 175.344 174.900 0.267 0.000 1.248 391 G CA 0.121 45.369 45.100 0.246 0.000 0.844 391 G HN 0.559 nan 8.290 nan 0.000 0.588 392 G N 0.461 109.435 108.800 0.289 0.000 2.548 392 G HA2 0.702 4.664 3.960 0.005 0.000 0.301 392 G HA3 0.702 4.664 3.960 0.005 0.000 0.301 392 G C -3.114 171.912 174.900 0.210 0.000 1.349 392 G CA -0.673 44.560 45.100 0.221 0.000 0.792 392 G HN 0.627 nan 8.290 nan 0.000 0.481 393 P HA 0.034 nan 4.420 nan 0.000 0.271 393 P C 1.001 178.444 177.300 0.239 0.000 1.244 393 P CA -0.298 62.839 63.100 0.062 0.000 0.793 393 P CB 0.656 32.347 31.700 -0.016 0.000 0.984 394 W N 2.222 123.675 121.300 0.256 0.000 2.363 394 W HA -0.108 4.556 4.660 0.007 0.000 0.296 394 W C 1.364 177.987 176.519 0.174 0.000 1.212 394 W CA 0.660 58.152 57.345 0.244 0.000 1.260 394 W CB -1.316 28.291 29.460 0.245 0.000 1.131 394 W HN 0.274 nan 8.180 nan 0.000 0.530 395 R N 0.487 120.581 120.500 -0.677 0.000 2.148 395 R HA -0.033 4.310 4.340 0.005 0.000 0.227 395 R C 2.543 178.763 176.300 -0.134 0.000 1.103 395 R CA 1.212 56.918 56.100 -0.657 0.000 0.983 395 R CB -0.282 29.507 30.300 -0.852 0.000 0.874 395 R HN 0.184 nan 8.270 nan 0.000 0.451 396 R N 0.260 120.747 120.500 -0.021 0.000 2.161 396 R HA 0.077 4.420 4.340 0.005 0.000 0.213 396 R C 2.111 178.567 176.300 0.260 0.000 1.055 396 R CA 0.467 56.668 56.100 0.169 0.000 0.996 396 R CB 0.047 30.451 30.300 0.174 0.000 0.901 396 R HN 0.191 nan 8.270 nan 0.000 0.456 397 L N -0.423 120.912 121.223 0.186 0.000 2.131 397 L HA -0.214 4.129 4.340 0.005 0.000 0.210 397 L C 2.104 179.025 176.870 0.086 0.000 1.092 397 L CA 0.928 55.839 54.840 0.118 0.000 0.759 397 L CB -0.287 41.800 42.059 0.048 0.000 0.903 397 L HN 0.305 nan 8.230 nan 0.000 0.435 398 c N -0.783 117.894 118.600 0.129 0.000 2.495 398 c HA 0.146 4.718 4.570 0.005 0.000 0.275 398 c C 2.897 177.021 174.090 0.057 0.000 1.392 398 c CA 0.379 56.742 56.329 0.057 0.000 1.766 398 c CB -0.675 41.947 42.510 0.188 0.000 1.933 398 c HN 0.559 nan 8.230 nan 0.000 0.519 399 A N 0.250 123.176 122.820 0.177 0.000 1.935 399 A HA 0.045 4.368 4.320 0.005 0.000 0.214 399 A C 2.131 179.879 177.584 0.273 0.000 1.178 399 A CA 0.707 52.894 52.037 0.250 0.000 0.640 399 A CB -0.530 18.626 19.000 0.260 0.000 0.825 399 A HN 0.446 nan 8.150 nan 0.000 0.447 400 L N 0.797 122.126 121.223 0.177 0.000 1.989 400 L HA -0.084 4.259 4.340 0.005 0.000 0.211 400 L C -0.781 176.140 176.870 0.084 0.000 1.071 400 L CA 2.745 57.518 54.840 -0.112 0.000 0.749 400 L CB -1.788 40.015 42.059 -0.426 0.000 0.890 400 L HN 0.202 nan 8.230 nan 0.000 0.431 401 P HA -0.124 nan 4.420 nan 0.000 0.218 401 P C 1.527 178.856 177.300 0.050 0.000 1.148 401 P CA 1.926 65.059 63.100 0.056 0.000 0.822 401 P CB -0.153 31.519 31.700 -0.046 0.000 0.784 402 A N -0.643 122.205 122.820 0.045 0.000 1.933 402 A HA -0.182 4.141 4.320 0.005 0.000 0.218 402 A C 2.131 179.765 177.584 0.083 0.000 1.175 402 A CA 1.225 53.298 52.037 0.060 0.000 0.628 402 A CB -1.790 17.286 19.000 0.127 0.000 0.814 402 A HN 0.124 nan 8.150 nan 0.000 0.444 403 F N -0.731 119.179 119.950 -0.067 0.000 2.069 403 F HA -0.219 4.311 4.527 0.004 0.000 0.298 403 F C 2.008 177.636 175.800 -0.286 0.000 1.113 403 F CA 1.990 59.861 58.000 -0.216 0.000 1.214 403 F CB -0.529 38.276 39.000 -0.325 0.000 0.978 403 F HN 0.404 nan 8.300 nan 0.000 0.474 404 W N -0.669 120.613 121.300 -0.030 0.000 2.436 404 W HA -0.040 4.623 4.660 0.004 0.000 0.284 404 W C 2.352 178.718 176.519 -0.254 0.000 1.225 404 W CA 0.897 58.133 57.345 -0.181 0.000 1.271 404 W CB -0.715 28.683 29.460 -0.104 0.000 1.114 404 W HN -0.225 nan 8.180 nan 0.000 0.559 405 V N 0.738 120.630 119.914 -0.036 0.000 2.295 405 V HA -0.243 3.880 4.120 0.005 0.000 0.246 405 V C 2.440 178.524 176.094 -0.016 0.000 1.049 405 V CA 2.184 64.384 62.300 -0.168 0.000 1.024 405 V CB -1.515 30.234 31.823 -0.123 0.000 0.648 405 V HN 0.368 nan 8.190 nan 0.000 0.447 406 G N -0.488 108.295 108.800 -0.029 0.000 2.442 406 G HA2 -0.228 3.734 3.960 0.005 0.000 0.219 406 G HA3 -0.228 3.734 3.960 0.005 0.000 0.219 406 G C 1.555 176.428 174.900 -0.045 0.000 1.141 406 G CA 1.116 46.200 45.100 -0.026 0.000 0.763 406 G HN 0.489 nan 8.290 nan 0.000 0.554 407 L N -0.732 120.420 121.223 -0.117 0.000 2.202 407 L HA 0.263 4.605 4.340 0.005 0.000 0.205 407 L C 2.546 179.439 176.870 0.038 0.000 1.083 407 L CA 0.335 55.117 54.840 -0.097 0.000 0.790 407 L CB -0.079 41.836 42.059 -0.240 0.000 0.942 407 L HN 0.157 nan 8.230 nan 0.000 0.452 408 L N -2.518 118.761 121.223 0.093 0.000 2.515 408 L HA 0.027 4.370 4.340 0.005 0.000 0.223 408 L C 1.519 178.587 176.870 0.331 0.000 1.079 408 L CA 0.113 55.042 54.840 0.147 0.000 0.857 408 L CB 0.063 42.170 42.059 0.080 0.000 1.050 408 L HN 0.164 nan 8.230 nan 0.000 0.476 409 Y N 0.029 120.394 120.300 0.107 0.000 2.457 409 Y HA 0.179 4.732 4.550 0.004 0.000 0.263 409 Y C 0.259 176.318 175.900 0.264 0.000 1.164 409 Y CA -1.025 57.232 58.100 0.261 0.000 1.274 409 Y CB -0.063 38.559 38.460 0.270 0.000 1.097 409 Y HN 0.109 nan 8.280 nan 0.000 0.523 410 D N -0.651 119.924 120.400 0.291 0.000 2.308 410 D HA 0.149 4.792 4.640 0.005 0.000 0.242 410 D C 1.013 177.402 176.300 0.149 0.000 1.059 410 D CA -0.042 54.066 54.000 0.179 0.000 0.830 410 D CB 1.380 42.247 40.800 0.112 0.000 1.161 410 D HN -0.178 nan 8.370 nan 0.000 0.494 411 E N 2.155 122.430 120.200 0.126 0.000 2.106 411 E HA -0.141 4.212 4.350 0.005 0.000 0.192 411 E C 0.723 177.362 176.600 0.065 0.000 0.984 411 E CA 1.349 57.812 56.400 0.104 0.000 0.806 411 E CB 0.144 29.894 29.700 0.084 0.000 0.750 411 E HN 0.542 nan 8.360 nan 0.000 0.458 412 D N -0.744 119.685 120.400 0.049 0.000 2.149 412 D HA -0.079 4.563 4.640 0.005 0.000 0.201 412 D C 1.974 178.291 176.300 0.027 0.000 0.972 412 D CA 0.842 54.861 54.000 0.031 0.000 0.835 412 D CB -0.006 40.808 40.800 0.023 0.000 0.966 412 D HN 0.098 nan 8.370 nan 0.000 0.476 413 V N 1.461 121.395 119.914 0.033 0.000 2.343 413 V HA -0.208 3.915 4.120 0.005 0.000 0.247 413 V C 2.501 178.605 176.094 0.016 0.000 1.051 413 V CA 0.970 63.281 62.300 0.019 0.000 1.036 413 V CB -0.453 31.379 31.823 0.016 0.000 0.654 413 V HN 0.125 nan 8.190 nan 0.000 0.451 414 L N 0.262 121.509 121.223 0.040 0.000 2.012 414 L HA -0.212 4.130 4.340 0.005 0.000 0.210 414 L C 2.455 179.334 176.870 0.015 0.000 1.073 414 L CA 2.296 57.157 54.840 0.037 0.000 0.748 414 L CB -0.871 41.229 42.059 0.068 0.000 0.891 414 L HN 0.368 nan 8.230 nan 0.000 0.431 415 Q N -0.723 119.088 119.800 0.019 0.000 2.124 415 Q HA -0.146 4.196 4.340 0.005 0.000 0.202 415 Q C 2.234 178.231 176.000 -0.006 0.000 0.977 415 Q CA 2.133 57.940 55.803 0.006 0.000 0.850 415 Q CB -0.340 28.406 28.738 0.013 0.000 0.901 415 Q HN 0.601 nan 8.270 nan 0.000 0.429 416 S N -0.882 114.816 115.700 -0.004 0.000 2.382 416 S HA -0.119 4.354 4.470 0.005 0.000 0.228 416 S C 1.891 176.473 174.600 -0.030 0.000 1.027 416 S CA 1.211 59.405 58.200 -0.010 0.000 0.991 416 S CB -0.341 62.857 63.200 -0.003 0.000 0.823 416 S HN 0.264 nan 8.310 nan 0.000 0.469 417 V N 2.101 121.992 119.914 -0.039 0.000 2.307 417 V HA -0.133 3.990 4.120 0.005 0.000 0.245 417 V C 2.165 178.193 176.094 -0.111 0.000 1.045 417 V CA 1.458 63.715 62.300 -0.071 0.000 1.024 417 V CB -0.730 31.064 31.823 -0.048 0.000 0.651 417 V HN 0.418 nan 8.190 nan 0.000 0.449 418 L N -0.194 120.985 121.223 -0.073 0.000 2.083 418 L HA -0.179 4.164 4.340 0.005 0.000 0.209 418 L C 2.364 179.182 176.870 -0.086 0.000 1.083 418 L CA 1.463 56.258 54.840 -0.076 0.000 0.752 418 L CB -0.737 41.299 42.059 -0.038 0.000 0.899 418 L HN 0.344 nan 8.230 nan 0.000 0.433 419 D N 0.042 120.406 120.400 -0.060 0.000 2.117 419 D HA -0.179 4.464 4.640 0.005 0.000 0.198 419 D C 2.072 178.334 176.300 -0.062 0.000 0.982 419 D CA 1.067 55.042 54.000 -0.042 0.000 0.828 419 D CB -0.185 40.606 40.800 -0.015 0.000 0.967 419 D HN 0.159 nan 8.370 nan 0.000 0.464 420 L N 0.735 121.905 121.223 -0.089 0.000 2.083 420 L HA -0.107 4.236 4.340 0.005 0.000 0.209 420 L C 2.002 178.689 176.870 -0.305 0.000 1.083 420 L CA 2.004 56.791 54.840 -0.089 0.000 0.752 420 L CB -0.731 41.292 42.059 -0.059 0.000 0.899 420 L HN 0.111 nan 8.230 nan 0.000 0.433 421 T N -4.297 109.911 114.554 -0.577 0.000 3.069 421 T HA 0.329 4.682 4.350 0.005 0.000 0.252 421 T C 1.786 176.140 174.700 -0.576 0.000 1.053 421 T CA 0.288 61.657 62.100 -1.219 0.000 0.964 421 T CB -0.240 67.992 68.868 -1.060 0.000 1.005 421 T HN 0.290 nan 8.240 nan 0.000 0.532 422 A N 3.426 126.106 122.820 -0.234 0.000 1.903 422 A HA -0.178 4.145 4.320 0.005 0.000 0.219 422 A C 1.943 179.544 177.584 0.029 0.000 1.191 422 A CA 1.994 53.998 52.037 -0.054 0.000 0.638 422 A CB -0.795 18.195 19.000 -0.017 0.000 0.823 422 A HN 0.724 nan 8.150 nan 0.000 0.451 423 D N -2.552 117.907 120.400 0.099 0.000 2.342 423 D HA 0.056 4.699 4.640 0.005 0.000 0.221 423 D C -0.390 176.101 176.300 0.319 0.000 1.101 423 D CA -0.557 53.548 54.000 0.174 0.000 0.837 423 D CB -0.489 40.397 40.800 0.143 0.000 0.938 423 D HN 0.415 nan 8.370 nan 0.000 0.508 424 W N 2.685 124.008 121.300 0.038 0.000 2.303 424 W HA 0.296 4.959 4.660 0.005 0.000 0.318 424 W C 0.978 177.467 176.519 -0.050 0.000 1.362 424 W CA -1.183 56.186 57.345 0.040 0.000 1.234 424 W CB -0.009 29.492 29.460 0.069 0.000 1.248 424 W HN -0.149 nan 8.180 nan 0.000 0.546 425 T N 1.255 115.897 114.554 0.147 0.000 2.882 425 T HA 0.214 4.567 4.350 0.005 0.000 0.287 425 T C -1.643 173.041 174.700 -0.026 0.000 1.014 425 T CA -1.519 60.602 62.100 0.035 0.000 1.049 425 T CB 1.513 70.393 68.868 0.020 0.000 1.001 425 T HN 0.082 nan 8.240 nan 0.000 0.525 426 P HA -0.099 nan 4.420 nan 0.000 0.216 426 P C 1.652 178.926 177.300 -0.044 0.000 1.153 426 P CA 1.606 64.647 63.100 -0.099 0.000 0.858 426 P CB -0.296 31.366 31.700 -0.063 0.000 0.789 427 A N -0.274 122.535 122.820 -0.018 0.000 1.930 427 A HA -0.221 4.102 4.320 0.005 0.000 0.217 427 A C 2.173 179.758 177.584 0.001 0.000 1.175 427 A CA 1.578 53.613 52.037 -0.004 0.000 0.627 427 A CB -1.114 17.885 19.000 -0.002 0.000 0.815 427 A HN 0.175 nan 8.150 nan 0.000 0.443 428 E N -0.488 119.716 120.200 0.007 0.000 2.047 428 E HA -0.173 4.180 4.350 0.005 0.000 0.191 428 E C 2.367 178.976 176.600 0.014 0.000 0.987 428 E CA 1.022 57.438 56.400 0.026 0.000 0.799 428 E CB -0.163 29.563 29.700 0.044 0.000 0.752 428 E HN 0.522 nan 8.360 nan 0.000 0.449 429 R N 0.908 121.418 120.500 0.017 0.000 2.081 429 R HA -0.093 4.250 4.340 0.005 0.000 0.235 429 R C 1.484 177.788 176.300 0.008 0.000 1.131 429 R CA 0.713 56.823 56.100 0.017 0.000 0.960 429 R CB -0.228 30.052 30.300 -0.033 0.000 0.856 429 R HN 0.065 nan 8.270 nan 0.000 0.436 433 R N 1.651 122.170 120.500 0.032 0.000 2.096 433 R HA -0.081 4.261 4.340 0.005 0.000 0.235 433 R C 1.174 177.528 176.300 0.089 0.000 1.127 433 R CA 2.385 58.524 56.100 0.066 0.000 0.968 433 R CB -0.264 30.078 30.300 0.070 0.000 0.861 433 R HN 0.521 nan 8.270 nan 0.000 0.440 434 N N -0.358 118.393 118.700 0.084 0.000 2.333 434 N HA -0.043 4.699 4.740 0.005 0.000 0.178 434 N C 1.526 177.110 175.510 0.123 0.000 1.018 434 N CA 0.708 53.828 53.050 0.118 0.000 0.882 434 N CB 0.194 38.741 38.487 0.101 0.000 0.984 434 N HN 0.171 nan 8.380 nan 0.000 0.434 435 K N 0.281 120.724 120.400 0.071 0.000 2.242 435 K HA 0.122 4.445 4.320 0.005 0.000 0.200 435 K C 1.748 178.369 176.600 0.035 0.000 1.050 435 K CA 0.191 56.503 56.287 0.042 0.000 0.981 435 K CB 0.235 32.742 32.500 0.012 0.000 0.795 435 K HN -0.060 nan 8.250 nan 0.000 0.477 436 V N 2.145 122.082 119.914 0.040 0.000 2.324 436 V HA -0.201 3.922 4.120 0.005 0.000 0.250 436 V C -1.140 174.993 176.094 0.065 0.000 1.060 436 V CA 1.930 64.249 62.300 0.033 0.000 1.042 436 V CB -1.084 30.759 31.823 0.034 0.000 0.650 436 V HN 0.193 nan 8.190 nan 0.000 0.450 437 P HA -0.097 nan 4.420 nan 0.000 0.221 437 P C 1.631 179.048 177.300 0.195 0.000 1.145 437 P CA 1.205 64.433 63.100 0.214 0.000 0.795 437 P CB 0.019 31.923 31.700 0.339 0.000 0.775 438 V N -1.089 118.849 119.914 0.040 0.000 2.436 438 V HA -0.072 4.051 4.120 0.005 0.000 0.240 438 V C 2.157 178.175 176.094 -0.127 0.000 1.040 438 V CA 2.319 64.514 62.300 -0.176 0.000 1.052 438 V CB -1.439 30.206 31.823 -0.296 0.000 0.707 438 V HN 0.201 nan 8.190 nan 0.000 0.469 439 T N -3.066 111.440 114.554 -0.079 0.000 3.023 439 T HA 0.436 4.789 4.350 0.005 0.000 0.253 439 T C 1.394 176.058 174.700 -0.061 0.000 1.038 439 T CA 0.767 62.822 62.100 -0.076 0.000 0.962 439 T CB 0.629 69.456 68.868 -0.068 0.000 1.018 439 T HN 0.815 nan 8.240 nan 0.000 0.521 440 G N 2.691 111.466 108.800 -0.041 0.000 2.622 440 G HA2 -0.331 3.632 3.960 0.005 0.000 0.307 440 G HA3 -0.331 3.632 3.960 0.005 0.000 0.307 440 G C 0.658 175.523 174.900 -0.058 0.000 1.226 440 G CA 0.469 45.543 45.100 -0.042 0.000 0.997 440 G HN 0.513 nan 8.290 nan 0.000 0.551 441 L N 0.793 121.971 121.223 -0.074 0.000 2.478 441 L HA 0.148 4.491 4.340 0.005 0.000 0.223 441 L C 2.338 179.144 176.870 -0.108 0.000 1.140 441 L CA 1.114 55.898 54.840 -0.093 0.000 0.842 441 L CB -0.234 41.764 42.059 -0.103 0.000 0.953 441 L HN 0.415 nan 8.230 nan 0.000 0.452 442 K N -0.479 119.868 120.400 -0.088 0.000 2.458 442 K HA 0.090 4.413 4.320 0.005 0.000 0.194 442 K C 0.299 176.865 176.600 -0.058 0.000 1.024 442 K CA -0.038 56.202 56.287 -0.079 0.000 1.108 442 K CB 0.006 32.465 32.500 -0.069 0.000 0.846 442 K HN 0.099 nan 8.250 nan 0.000 0.518 443 T N 4.003 118.525 114.554 -0.054 0.000 2.817 443 T HA 0.090 4.443 4.350 0.005 0.000 0.295 443 T C -2.468 172.231 174.700 -0.002 0.000 0.958 443 T CA -1.173 60.907 62.100 -0.032 0.000 1.157 443 T CB 0.638 69.483 68.868 -0.039 0.000 0.898 443 T HN -0.041 nan 8.240 nan 0.000 0.536 444 P HA 0.241 nan 4.420 nan 0.000 0.267 444 P C -0.973 176.395 177.300 0.115 0.000 1.205 444 P CA -0.231 62.894 63.100 0.041 0.000 0.765 444 P CB 0.213 31.919 31.700 0.012 0.000 0.828 445 F N 4.452 124.353 119.950 -0.081 0.000 2.585 445 F HA 0.364 4.894 4.527 0.005 0.000 0.319 445 F C 1.023 176.758 175.800 -0.108 0.000 1.165 445 F CA -0.671 57.248 58.000 -0.134 0.000 0.949 445 F CB 1.071 39.961 39.000 -0.184 0.000 1.218 445 F HN 0.386 nan 8.300 nan 0.000 0.453 446 R N 2.663 122.750 120.500 -0.689 0.000 3.713 446 R HA -0.296 4.046 4.340 0.005 0.000 0.478 446 R C -0.402 175.767 176.300 -0.219 0.000 0.252 446 R CA 2.201 58.012 56.100 -0.481 0.000 1.389 446 R CB -1.027 28.912 30.300 -0.602 0.000 0.850 446 R HN 0.705 nan 8.270 nan 0.000 0.566 447 D N 0.839 121.141 120.400 -0.163 0.000 2.740 447 D HA 0.324 4.967 4.640 0.005 0.000 0.301 447 D C 0.437 176.727 176.300 -0.015 0.000 1.408 447 D CA 0.663 54.619 54.000 -0.074 0.000 0.808 447 D CB 1.317 42.072 40.800 -0.076 0.000 1.128 447 D HN 0.523 nan 8.370 nan 0.000 0.465 448 G N 0.216 109.048 108.800 0.052 0.000 3.321 448 G HA2 0.590 4.552 3.960 0.005 0.000 0.169 448 G HA3 0.590 4.552 3.960 0.005 0.000 0.169 448 G C -1.055 173.972 174.900 0.211 0.000 1.153 448 G CA -0.368 44.843 45.100 0.185 0.000 1.007 448 G HN 0.043 nan 8.290 nan 0.000 0.668 449 L N 0.432 121.828 121.223 0.287 0.000 2.341 449 L HA 0.467 4.809 4.340 0.005 0.000 0.267 449 L C 1.174 178.027 176.870 -0.029 0.000 1.009 449 L CA -0.836 54.006 54.840 0.004 0.000 0.819 449 L CB 2.257 44.193 42.059 -0.204 0.000 1.323 449 L HN 0.409 nan 8.230 nan 0.000 0.425 450 L N 1.677 122.880 121.223 -0.033 0.000 2.129 450 L HA -0.191 4.152 4.340 0.005 0.000 0.212 450 L C 2.466 179.280 176.870 -0.093 0.000 1.087 450 L CA 1.846 56.643 54.840 -0.072 0.000 0.757 450 L CB -0.711 41.278 42.059 -0.117 0.000 0.896 450 L HN 0.737 nan 8.230 nan 0.000 0.434 451 K N -1.233 119.048 120.400 -0.199 0.000 2.089 451 K HA -0.272 4.051 4.320 0.005 0.000 0.210 451 K C 1.964 178.472 176.600 -0.153 0.000 1.048 451 K CA 2.229 58.382 56.287 -0.224 0.000 0.926 451 K CB -0.260 32.036 32.500 -0.339 0.000 0.714 451 K HN 0.616 nan 8.250 nan 0.000 0.448 452 H N -0.920 118.186 119.070 0.059 0.000 2.389 452 H HA -0.075 4.484 4.556 0.005 0.000 0.299 452 H C 2.072 177.464 175.328 0.106 0.000 1.081 452 H CA 1.221 57.314 56.048 0.075 0.000 1.345 452 H CB 0.120 29.929 29.762 0.078 0.000 1.393 452 H HN -0.026 nan 8.280 nan 0.000 0.520 453 V N 1.013 121.059 119.914 0.220 0.000 2.358 453 V HA -0.251 3.871 4.120 0.005 0.000 0.246 453 V C 2.636 178.824 176.094 0.157 0.000 1.047 453 V CA 1.616 64.051 62.300 0.224 0.000 1.035 453 V CB -0.897 31.064 31.823 0.232 0.000 0.658 453 V HN 0.572 nan 8.190 nan 0.000 0.452 454 A N -0.318 122.562 122.820 0.100 0.000 1.972 454 A HA -0.227 4.095 4.320 0.005 0.000 0.219 454 A C 2.161 179.795 177.584 0.083 0.000 1.169 454 A CA 1.753 53.841 52.037 0.085 0.000 0.635 454 A CB -0.448 18.569 19.000 0.028 0.000 0.810 454 A HN 0.630 nan 8.150 nan 0.000 0.446 455 E N 0.095 120.342 120.200 0.078 0.000 2.058 455 E HA -0.219 4.134 4.350 0.005 0.000 0.194 455 E C 1.466 178.112 176.600 0.078 0.000 0.997 455 E CA 1.374 57.820 56.400 0.077 0.000 0.801 455 E CB -0.243 29.514 29.700 0.095 0.000 0.746 455 E HN 0.574 nan 8.360 nan 0.000 0.450 456 D N 0.232 120.689 120.400 0.096 0.000 2.117 456 D HA -0.119 4.523 4.640 0.005 0.000 0.197 456 D C 2.098 178.432 176.300 0.056 0.000 0.987 456 D CA 0.761 54.810 54.000 0.081 0.000 0.829 456 D CB -0.336 40.529 40.800 0.107 0.000 0.961 456 D HN 0.035 nan 8.370 nan 0.000 0.460 457 V N 0.969 120.923 119.914 0.067 0.000 2.358 457 V HA -0.178 3.945 4.120 0.005 0.000 0.246 457 V C 2.404 178.498 176.094 -0.001 0.000 1.047 457 V CA 0.903 63.217 62.300 0.023 0.000 1.035 457 V CB -0.370 31.495 31.823 0.069 0.000 0.658 457 V HN 0.115 nan 8.190 nan 0.000 0.452 458 L N 0.360 121.622 121.223 0.066 0.000 2.056 458 L HA -0.137 4.205 4.340 0.005 0.000 0.207 458 L C 2.413 179.298 176.870 0.026 0.000 1.078 458 L CA 2.021 56.904 54.840 0.073 0.000 0.749 458 L CB -0.789 41.323 42.059 0.088 0.000 0.901 458 L HN 0.210 nan 8.230 nan 0.000 0.433 459 K N -0.623 119.792 120.400 0.025 0.000 2.097 459 K HA -0.171 4.152 4.320 0.005 0.000 0.206 459 K C 2.100 178.701 176.600 0.002 0.000 1.049 459 K CA 1.660 57.958 56.287 0.017 0.000 0.933 459 K CB -0.190 32.325 32.500 0.024 0.000 0.717 459 K HN 0.395 nan 8.250 nan 0.000 0.442 460 L N 0.353 121.569 121.223 -0.013 0.000 2.056 460 L HA -0.153 4.190 4.340 0.005 0.000 0.207 460 L C 2.638 179.476 176.870 -0.054 0.000 1.078 460 L CA 1.220 56.042 54.840 -0.029 0.000 0.749 460 L CB -0.524 41.510 42.059 -0.041 0.000 0.901 460 L HN 0.224 nan 8.230 nan 0.000 0.433 461 A N 0.195 122.953 122.820 -0.103 0.000 1.908 461 A HA -0.232 4.091 4.320 0.005 0.000 0.218 461 A C 2.318 179.877 177.584 -0.041 0.000 1.181 461 A CA 1.765 53.719 52.037 -0.139 0.000 0.627 461 A CB -0.366 18.480 19.000 -0.256 0.000 0.818 461 A HN 0.338 nan 8.150 nan 0.000 0.445 462 K N -0.465 119.930 120.400 -0.008 0.000 2.057 462 K HA -0.150 4.173 4.320 0.005 0.000 0.207 462 K C 1.578 178.190 176.600 0.021 0.000 1.049 462 K CA 1.384 57.684 56.287 0.020 0.000 0.931 462 K CB -0.309 32.206 32.500 0.024 0.000 0.714 462 K HN 0.389 nan 8.250 nan 0.000 0.440 463 D N 0.430 120.837 120.400 0.011 0.000 2.116 463 D HA -0.142 4.501 4.640 0.005 0.000 0.193 463 D C 2.018 178.331 176.300 0.021 0.000 0.998 463 D CA 1.558 55.567 54.000 0.014 0.000 0.836 463 D CB -0.626 40.179 40.800 0.009 0.000 0.951 463 D HN 0.361 nan 8.370 nan 0.000 0.449 464 G N 0.640 109.452 108.800 0.020 0.000 2.440 464 G HA2 -0.213 3.750 3.960 0.005 0.000 0.218 464 G HA3 -0.213 3.750 3.960 0.005 0.000 0.218 464 G C 1.802 176.739 174.900 0.062 0.000 1.154 464 G CA 0.419 45.544 45.100 0.042 0.000 0.767 464 G HN 0.264 nan 8.290 nan 0.000 0.552 465 L N -0.005 121.253 121.223 0.060 0.000 2.109 465 L HA 0.004 4.347 4.340 0.005 0.000 0.207 465 L C 2.935 179.850 176.870 0.075 0.000 1.086 465 L CA 0.763 55.655 54.840 0.087 0.000 0.760 465 L CB -0.351 41.766 42.059 0.096 0.000 0.910 465 L HN 0.181 nan 8.230 nan 0.000 0.437 466 E N 0.561 120.792 120.200 0.052 0.000 2.058 466 E HA -0.223 4.129 4.350 0.005 0.000 0.194 466 E C 2.240 178.849 176.600 0.014 0.000 0.997 466 E CA 1.251 57.673 56.400 0.037 0.000 0.801 466 E CB -0.175 29.541 29.700 0.027 0.000 0.746 466 E HN 0.470 nan 8.360 nan 0.000 0.450 467 R N 0.391 120.897 120.500 0.011 0.000 2.235 467 R HA 0.010 4.353 4.340 0.005 0.000 0.213 467 R C 2.359 178.632 176.300 -0.045 0.000 1.059 467 R CA 0.366 56.459 56.100 -0.011 0.000 0.997 467 R CB -0.079 30.223 30.300 0.004 0.000 0.884 467 R HN 0.061 nan 8.270 nan 0.000 0.462 468 R N -0.401 120.079 120.500 -0.033 0.000 2.148 468 R HA -0.065 4.278 4.340 0.005 0.000 0.227 468 R C 1.244 177.313 176.300 -0.386 0.000 1.103 468 R CA 1.063 57.090 56.100 -0.122 0.000 0.983 468 R CB 0.019 30.355 30.300 0.060 0.000 0.874 468 R HN 0.436 nan 8.270 nan 0.000 0.451 469 G N -0.770 107.901 108.800 -0.216 0.000 2.157 469 G HA2 -0.270 3.693 3.960 0.005 0.000 0.248 469 G HA3 -0.270 3.693 3.960 0.005 0.000 0.248 469 G C 0.194 175.005 174.900 -0.149 0.000 0.979 469 G CA 0.239 45.213 45.100 -0.210 0.000 0.650 469 G HN 0.370 nan 8.290 nan 0.000 0.529 470 Y N 0.696 121.066 120.300 0.117 0.000 2.485 470 Y HA 0.332 4.885 4.550 0.005 0.000 0.260 470 Y C 1.444 177.509 175.900 0.275 0.000 1.173 470 Y CA -0.231 57.975 58.100 0.177 0.000 1.252 470 Y CB 0.443 39.011 38.460 0.181 0.000 1.123 470 Y HN 0.262 nan 8.280 nan 0.000 0.524 471 K N 0.096 120.681 120.400 0.309 0.000 3.150 471 K HA -0.268 4.055 4.320 0.005 0.000 0.267 471 K C -0.099 176.711 176.600 0.350 0.000 1.028 471 K CA 0.868 57.323 56.287 0.279 0.000 0.753 471 K CB -2.157 30.481 32.500 0.230 0.000 1.288 471 K HN 0.597 nan 8.250 nan 0.000 0.473 472 E N 0.056 120.402 120.200 0.244 0.000 2.474 472 E HA 0.034 4.387 4.350 0.005 0.000 0.195 472 E C 1.568 178.295 176.600 0.211 0.000 1.039 472 E CA 0.310 56.824 56.400 0.189 0.000 0.881 472 E CB 0.366 30.161 29.700 0.158 0.000 0.970 472 E HN 0.216 nan 8.360 nan 0.000 0.486 473 V N 0.894 120.887 119.914 0.132 0.000 2.469 473 V HA -0.170 3.953 4.120 0.005 0.000 0.251 473 V C 1.990 178.120 176.094 0.059 0.000 1.064 473 V CA 2.250 64.607 62.300 0.096 0.000 1.066 473 V CB -0.442 31.421 31.823 0.066 0.000 0.667 473 V HN 0.422 nan 8.190 nan 0.000 0.461 474 G N -1.281 107.507 108.800 -0.020 0.000 2.498 474 G HA2 -0.226 3.737 3.960 0.005 0.000 0.219 474 G HA3 -0.226 3.737 3.960 0.005 0.000 0.219 474 G C 1.250 176.061 174.900 -0.148 0.000 1.119 474 G CA 0.609 45.645 45.100 -0.108 0.000 0.766 474 G HN 0.549 nan 8.290 nan 0.000 0.552 475 F N 0.306 120.282 119.950 0.043 0.000 2.494 475 F HA 0.146 4.676 4.527 0.004 0.000 0.298 475 F C 2.177 177.995 175.800 0.031 0.000 1.106 475 F CA 0.489 58.510 58.000 0.035 0.000 1.452 475 F CB 0.017 39.034 39.000 0.029 0.000 1.085 475 F HN 0.081 nan 8.300 nan 0.000 0.569 476 L N -0.660 120.660 121.223 0.162 0.000 2.592 476 L HA 0.026 4.369 4.340 0.005 0.000 0.227 476 L C 1.594 178.485 176.870 0.034 0.000 1.127 476 L CA -0.045 54.861 54.840 0.111 0.000 0.884 476 L CB -0.421 41.706 42.059 0.113 0.000 1.065 476 L HN -0.006 nan 8.230 nan 0.000 0.457 477 N N 1.239 119.942 118.700 0.005 0.000 2.205 477 N HA -0.172 4.571 4.740 0.005 0.000 0.186 477 N C 1.914 177.388 175.510 -0.060 0.000 1.015 477 N CA 1.425 54.455 53.050 -0.032 0.000 0.862 477 N CB -0.124 38.334 38.487 -0.049 0.000 0.986 477 N HN 0.307 nan 8.380 nan 0.000 0.429 478 A N 0.266 123.045 122.820 -0.069 0.000 2.125 478 A HA -0.042 4.281 4.320 0.005 0.000 0.219 478 A C 1.875 179.355 177.584 -0.173 0.000 1.156 478 A CA 1.450 53.414 52.037 -0.121 0.000 0.671 478 A CB -0.229 18.698 19.000 -0.121 0.000 0.794 478 A HN 0.231 nan 8.150 nan 0.000 0.459 479 V N -5.291 114.526 119.914 -0.161 0.000 3.477 479 V HA 0.134 4.257 4.120 0.005 0.000 0.297 479 V C 1.519 177.531 176.094 -0.137 0.000 1.433 479 V CA 0.968 63.129 62.300 -0.231 0.000 1.052 479 V CB -0.620 30.992 31.823 -0.351 0.000 0.895 479 V HN 0.201 nan 8.190 nan 0.000 0.438 480 T N 0.629 115.133 114.554 -0.083 0.000 2.821 480 T HA -0.079 4.274 4.350 0.005 0.000 0.267 480 T C 1.793 176.459 174.700 -0.058 0.000 1.046 480 T CA 1.925 63.996 62.100 -0.049 0.000 1.139 480 T CB -0.156 68.695 68.868 -0.029 0.000 0.871 480 T HN 0.480 nan 8.240 nan 0.000 0.454 481 E N 0.755 120.911 120.200 -0.072 0.000 2.152 481 E HA -0.025 4.328 4.350 0.005 0.000 0.192 481 E C 2.479 179.030 176.600 -0.082 0.000 0.983 481 E CA 0.464 56.823 56.400 -0.068 0.000 0.818 481 E CB -0.381 29.278 29.700 -0.068 0.000 0.758 481 E HN 0.317 nan 8.360 nan 0.000 0.467 482 V N 0.932 120.778 119.914 -0.114 0.000 2.255 482 V HA -0.232 3.890 4.120 0.005 0.000 0.247 482 V C 2.566 178.598 176.094 -0.104 0.000 1.051 482 V CA 1.470 63.692 62.300 -0.129 0.000 1.018 482 V CB -0.649 31.056 31.823 -0.196 0.000 0.641 482 V HN 0.069 nan 8.190 nan 0.000 0.445 483 V N -0.428 119.430 119.914 -0.093 0.000 2.343 483 V HA -0.213 3.910 4.120 0.005 0.000 0.247 483 V C 2.683 178.752 176.094 -0.041 0.000 1.051 483 V CA 1.921 64.184 62.300 -0.061 0.000 1.036 483 V CB -0.750 31.053 31.823 -0.033 0.000 0.654 483 V HN 0.423 nan 8.190 nan 0.000 0.451 484 R N 0.461 120.939 120.500 -0.036 0.000 2.070 484 R HA -0.153 4.190 4.340 0.005 0.000 0.233 484 R C 2.459 178.745 176.300 -0.024 0.000 1.137 484 R CA 2.249 58.337 56.100 -0.021 0.000 0.945 484 R CB -0.713 29.573 30.300 -0.023 0.000 0.845 484 R HN 0.703 nan 8.270 nan 0.000 0.430 485 T N -3.748 110.782 114.554 -0.040 0.000 3.067 485 T HA 0.104 4.457 4.350 0.005 0.000 0.257 485 T C 1.328 175.997 174.700 -0.052 0.000 1.105 485 T CA 0.883 62.958 62.100 -0.041 0.000 1.104 485 T CB 0.268 69.107 68.868 -0.048 0.000 0.925 485 T HN 0.426 nan 8.240 nan 0.000 0.498 486 G N 0.858 109.619 108.800 -0.066 0.000 2.168 486 G HA2 -0.217 3.745 3.960 0.005 0.000 0.257 486 G HA3 -0.217 3.745 3.960 0.005 0.000 0.257 486 G C 0.019 174.869 174.900 -0.084 0.000 0.997 486 G CA 0.182 45.232 45.100 -0.083 0.000 0.708 486 G HN 0.822 nan 8.290 nan 0.000 0.520 487 V N 1.944 121.809 119.914 -0.082 0.000 2.347 487 V HA 0.610 4.733 4.120 0.005 0.000 0.280 487 V C 1.005 177.040 176.094 -0.099 0.000 1.021 487 V CA -0.195 62.054 62.300 -0.085 0.000 0.847 487 V CB 1.112 32.890 31.823 -0.075 0.000 0.990 487 V HN 0.652 nan 8.190 nan 0.000 0.444 488 T N 3.318 117.812 114.554 -0.101 0.000 2.860 488 T HA 0.236 4.588 4.350 0.005 0.000 0.299 488 T C -1.617 173.018 174.700 -0.108 0.000 1.045 488 T CA -1.441 60.593 62.100 -0.110 0.000 1.071 488 T CB 1.090 69.902 68.868 -0.092 0.000 0.985 488 T HN 0.412 nan 8.240 nan 0.000 0.537 489 P HA -0.110 nan 4.420 nan 0.000 0.216 489 P C 1.650 178.903 177.300 -0.078 0.000 1.150 489 P CA 1.635 64.681 63.100 -0.089 0.000 0.843 489 P CB -0.347 31.305 31.700 -0.080 0.000 0.787 490 A N -0.040 122.726 122.820 -0.090 0.000 1.902 490 A HA -0.233 4.090 4.320 0.005 0.000 0.217 490 A C 2.143 179.629 177.584 -0.164 0.000 1.181 490 A CA 1.702 53.658 52.037 -0.136 0.000 0.623 490 A CB -1.206 17.717 19.000 -0.128 0.000 0.818 490 A HN 0.201 nan 8.150 nan 0.000 0.443 491 E N -0.124 119.999 120.200 -0.128 0.000 2.150 491 E HA -0.162 4.191 4.350 0.005 0.000 0.193 491 E C 1.756 178.288 176.600 -0.113 0.000 0.985 491 E CA 1.206 57.535 56.400 -0.120 0.000 0.814 491 E CB -0.265 29.375 29.700 -0.100 0.000 0.752 491 E HN 0.776 nan 8.360 nan 0.000 0.466 492 N N 0.473 119.110 118.700 -0.106 0.000 2.188 492 N HA -0.110 4.633 4.740 0.005 0.000 0.184 492 N C 1.796 177.222 175.510 -0.140 0.000 1.018 492 N CA 0.622 53.608 53.050 -0.106 0.000 0.858 492 N CB 0.009 38.446 38.487 -0.083 0.000 0.989 492 N HN 0.066 nan 8.380 nan 0.000 0.426 493 L N 0.269 121.424 121.223 -0.113 0.000 2.056 493 L HA -0.122 4.220 4.340 0.005 0.000 0.207 493 L C 1.948 178.759 176.870 -0.097 0.000 1.078 493 L CA 0.535 55.316 54.840 -0.097 0.000 0.749 493 L CB -0.318 41.783 42.059 0.070 0.000 0.901 493 L HN 0.219 nan 8.230 nan 0.000 0.433 494 L N 0.195 121.360 121.223 -0.097 0.000 2.046 494 L HA -0.117 4.226 4.340 0.005 0.000 0.208 494 L C 1.695 178.561 176.870 -0.007 0.000 1.077 494 L CA 1.272 56.098 54.840 -0.023 0.000 0.747 494 L CB -0.834 41.159 42.059 -0.111 0.000 0.896 494 L HN 0.295 nan 8.230 nan 0.000 0.432 498 N N 1.398 120.139 118.700 0.068 0.000 2.467 498 N HA 0.170 4.913 4.740 0.005 0.000 0.184 498 N C 0.829 176.301 175.510 -0.064 0.000 1.106 498 N CA 1.177 54.235 53.050 0.012 0.000 0.892 498 N CB 0.817 39.357 38.487 0.089 0.000 0.969 498 N HN 0.625 nan 8.380 nan 0.000 0.454 499 G N 1.309 110.046 108.800 -0.106 0.000 2.851 499 G HA2 -0.004 3.958 3.960 0.005 0.000 0.208 499 G HA3 -0.004 3.958 3.960 0.005 0.000 0.208 499 G C 0.851 175.705 174.900 -0.077 0.000 1.894 499 G CA -0.012 45.034 45.100 -0.091 0.000 0.732 499 G HN 0.228 nan 8.290 nan 0.000 0.802 500 E N -0.239 119.913 120.200 -0.081 0.000 2.209 500 E HA -0.176 4.177 4.350 0.005 0.000 0.196 500 E C 1.731 178.425 176.600 0.157 0.000 0.993 500 E CA 1.306 57.716 56.400 0.016 0.000 0.819 500 E CB -0.207 29.512 29.700 0.033 0.000 0.745 500 E HN 0.484 nan 8.360 nan 0.000 0.477 501 W N 1.053 122.315 121.300 -0.063 0.000 2.937 501 W HA 0.305 4.968 4.660 0.005 0.000 0.245 501 W C 1.371 177.787 176.519 -0.171 0.000 1.306 501 W CA 0.590 57.876 57.345 -0.099 0.000 1.470 501 W CB -0.567 28.838 29.460 -0.091 0.000 1.132 501 W HN 0.300 nan 8.180 nan 0.000 0.675 502 G N 1.178 109.982 108.800 0.006 0.000 2.273 502 G HA2 -0.361 3.602 3.960 0.005 0.000 0.280 502 G HA3 -0.361 3.602 3.960 0.005 0.000 0.280 502 G C 0.518 175.287 174.900 -0.218 0.000 1.047 502 G CA 0.389 45.435 45.100 -0.088 0.000 0.869 502 G HN 0.410 nan 8.290 nan 0.000 0.502 503 Q N -2.289 117.231 119.800 -0.468 0.000 2.478 503 Q HA -0.174 4.169 4.340 0.005 0.000 0.286 503 Q C 0.266 175.900 176.000 -0.610 0.000 1.299 503 Q CA 1.077 56.279 55.803 -1.001 0.000 0.826 503 Q CB -1.893 26.534 28.738 -0.518 0.000 1.199 503 Q HN 1.216 nan 8.270 nan 0.000 0.451 504 S N -0.574 114.916 115.700 -0.350 0.000 2.536 504 S HA 0.569 5.041 4.470 0.005 0.000 0.298 504 S C 0.821 175.419 174.600 -0.003 0.000 1.083 504 S CA -0.231 57.900 58.200 -0.115 0.000 0.995 504 S CB 2.058 65.183 63.200 -0.125 0.000 1.058 504 S HN 0.533 nan 8.310 nan 0.000 0.488 505 V N 1.113 120.984 119.914 -0.072 0.000 3.306 505 V HA 0.152 4.275 4.120 0.005 0.000 0.264 505 V C 1.409 177.291 176.094 -0.354 0.000 1.149 505 V CA 1.089 63.207 62.300 -0.303 0.000 1.143 505 V CB -0.755 30.792 31.823 -0.460 0.000 0.767 505 V HN 0.718 nan 8.190 nan 0.000 0.476 506 D N 1.887 122.126 120.400 -0.267 0.000 2.158 506 D HA -0.080 4.563 4.640 0.005 0.000 0.197 506 D C -0.249 175.867 176.300 -0.307 0.000 0.995 506 D CA 1.943 55.812 54.000 -0.219 0.000 0.846 506 D CB -1.641 39.013 40.800 -0.243 0.000 0.941 506 D HN 0.453 nan 8.370 nan 0.000 0.456 507 P HA -0.075 nan 4.420 nan 0.000 0.228 507 P C 1.609 178.313 177.300 -0.992 0.000 1.151 507 P CA 0.318 62.898 63.100 -0.868 0.000 0.770 507 P CB 0.133 31.020 31.700 -1.355 0.000 0.786 508 V N -1.444 117.804 119.914 -1.109 0.000 2.594 508 V HA -0.188 3.935 4.120 0.005 0.000 0.253 508 V C 1.580 177.438 176.094 -0.394 0.000 1.069 508 V CA 1.555 63.469 62.300 -0.644 0.000 1.082 508 V CB -1.102 30.469 31.823 -0.420 0.000 0.680 508 V HN 0.001 nan 8.190 nan 0.000 0.469 509 F N -0.337 119.381 119.950 -0.386 0.000 2.699 509 F HA -0.021 4.509 4.527 0.004 0.000 0.298 509 F C 2.288 178.042 175.800 -0.076 0.000 1.154 509 F CA 0.976 58.765 58.000 -0.352 0.000 1.457 509 F CB 0.005 38.620 39.000 -0.641 0.000 1.106 509 F HN 0.246 nan 8.300 nan 0.000 0.585 510 Q N -0.793 119.030 119.800 0.038 0.000 2.387 510 Q HA -0.065 4.278 4.340 0.005 0.000 0.212 510 Q C 1.951 177.991 176.000 0.067 0.000 0.925 510 Q CA 0.354 56.202 55.803 0.075 0.000 0.901 510 Q CB -0.039 28.717 28.738 0.031 0.000 1.020 510 Q HN 0.112 nan 8.270 nan 0.000 0.545 511 E N 1.316 121.533 120.200 0.029 0.000 2.049 511 E HA -0.152 4.201 4.350 0.005 0.000 0.198 511 E C 0.873 177.529 176.600 0.093 0.000 1.007 511 E CA 1.337 57.809 56.400 0.121 0.000 0.809 511 E CB 0.014 29.878 29.700 0.273 0.000 0.749 511 E HN 0.252 nan 8.360 nan 0.000 0.450 512 L N 0.670 121.916 121.223 0.038 0.000 2.872 512 L HA 0.259 4.602 4.340 0.005 0.000 0.245 512 L C -0.058 176.785 176.870 -0.044 0.000 1.211 512 L CA -0.822 54.009 54.840 -0.014 0.000 1.013 512 L CB 0.275 42.322 42.059 -0.020 0.000 1.326 512 L HN 0.135 nan 8.230 nan 0.000 0.525 513 L N 0.660 121.927 121.223 0.074 0.000 2.513 513 L HA 0.079 4.422 4.340 0.005 0.000 0.272 513 L C 0.041 176.986 176.870 0.124 0.000 1.187 513 L CA 0.408 55.358 54.840 0.183 0.000 0.895 513 L CB -0.018 42.182 42.059 0.235 0.000 1.147 513 L HN -0.043 nan 8.230 nan 0.000 0.483 514 Y N 0.000 120.474 120.300 0.291 0.000 2.660 514 Y HA 0.000 4.553 4.550 0.004 0.000 0.201 514 Y CA 0.000 58.248 58.100 0.246 0.000 1.940 514 Y CB 0.000 38.605 38.460 0.242 0.000 1.050 514 Y HN 0.000 nan 8.280 nan 0.000 0.758