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 1vyh_1_T DATA FIRST_RESID 92 DATA SEQUENCE KEWIPRPPEK YALSGHRSPV TRVIFHPVFS VMVSASEDAT IKVWDYETGD DATA SEQUENCE FERTLKGHTD SVQDISFDHS GKLLASCSAD MTIKLWDFQG FECIRTMHGH DATA SEQUENCE DHNVSSVSIM PNGDHIVSAS RDKTIKMWEV QTGYCVKTFT GHREWVRMVR DATA SEQUENCE PNQDGTLIAS CSNDQTVRVW VVATKECKAE LREHRHVVEC ISWAPESSYS DATA SEQUENCE SISEATGSEX XXXXXXGPFL LSGSRDKTIK MWDVSTGMCL MTLVGHDNWV DATA SEQUENCE RGVLFHSGGK FILSCADDKT LRVWDYKNKR CMKTLNAHEH FVTSLDFHKT DATA SEQUENCE APYVVTGSVD QTVKVWE 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 92 K HA 0.000 nan 4.320 nan 0.000 0.191 92 K C 0.000 176.424 176.600 -0.293 0.000 0.988 92 K CA 0.000 56.129 56.287 -0.263 0.000 0.838 92 K CB 0.000 32.300 32.500 -0.333 0.000 1.064 93 E N 0.055 120.175 120.200 -0.133 0.000 2.461 93 E HA 0.461 4.811 4.350 -0.000 0.000 0.263 93 E C -0.215 176.416 176.600 0.052 0.000 1.143 93 E CA 0.564 56.976 56.400 0.021 0.000 0.994 93 E CB 0.348 30.089 29.700 0.068 0.000 0.973 93 E HN 0.713 nan 8.360 nan 0.000 0.457 94 W N -0.450 120.946 121.300 0.159 0.000 3.107 94 W HA 0.567 5.227 4.660 -0.000 0.000 0.331 94 W C -0.848 175.663 176.519 -0.012 0.000 1.204 94 W CA -1.268 56.142 57.345 0.107 0.000 1.184 94 W CB 1.418 31.007 29.460 0.216 0.000 1.421 94 W HN 0.561 nan 8.180 nan 0.000 0.544 95 I N 5.405 126.225 120.570 0.417 0.000 2.297 95 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 95 I C -1.336 174.861 176.117 0.134 0.000 1.033 95 I CA -1.547 59.867 61.300 0.191 0.000 1.253 95 I CB 1.559 39.691 38.000 0.220 0.000 1.396 95 I HN 0.076 nan 8.210 nan 0.000 0.476 96 P HA 0.160 nan 4.420 nan 0.000 0.261 96 P C 0.065 177.446 177.300 0.134 0.000 1.268 96 P CA 0.219 63.364 63.100 0.075 0.000 0.833 96 P CB 0.285 31.902 31.700 -0.138 0.000 1.231 97 R N -1.493 119.105 120.500 0.162 0.000 1.889 97 R HA 0.423 4.763 4.340 -0.000 0.000 0.134 97 R C -1.450 175.083 176.300 0.390 0.000 2.065 97 R CA -0.560 55.653 56.100 0.189 0.000 1.705 97 R CB -2.093 28.259 30.300 0.086 0.000 1.387 97 R HN -0.225 nan 8.270 nan 0.000 0.484 98 P HA -0.213 nan 4.420 nan 0.000 0.298 98 P C -2.447 175.010 177.300 0.262 0.000 1.953 98 P CA 0.832 64.047 63.100 0.192 0.000 1.751 98 P CB -0.797 30.957 31.700 0.089 0.000 0.261 99 P HA 0.208 nan 4.420 nan 0.000 0.298 99 P C -0.951 175.996 177.300 -0.588 0.000 1.314 99 P CA -0.552 62.485 63.100 -0.104 0.000 0.854 99 P CB 0.351 32.002 31.700 -0.081 0.000 1.019 100 E N 1.596 121.036 120.200 -1.267 0.000 3.131 100 E HA -0.161 4.189 4.350 -0.000 0.000 0.258 100 E C 0.033 176.116 176.600 -0.862 0.000 0.901 100 E CA 0.549 55.952 56.400 -1.662 0.000 0.964 100 E CB -0.023 29.034 29.700 -1.072 0.000 0.903 100 E HN 0.321 nan 8.360 nan 0.000 0.537 101 K N 1.905 121.827 120.400 -0.798 0.000 2.358 101 K HA 0.181 4.501 4.320 -0.000 0.000 0.197 101 K C -1.001 175.225 176.600 -0.625 0.000 1.025 101 K CA 0.083 56.029 56.287 -0.568 0.000 1.104 101 K CB 0.402 32.635 32.500 -0.444 0.000 0.855 101 K HN 0.576 nan 8.250 nan 0.000 0.531 102 Y N -0.624 119.432 120.300 -0.408 0.000 2.333 102 Y HA 0.334 4.883 4.550 -0.000 0.000 0.319 102 Y C -1.456 174.257 175.900 -0.311 0.000 1.200 102 Y CA -1.227 56.687 58.100 -0.309 0.000 1.084 102 Y CB 1.930 40.227 38.460 -0.271 0.000 1.268 102 Y HN -0.164 nan 8.280 nan 0.000 0.422 103 A N 5.850 128.637 122.820 -0.055 0.000 2.293 103 A HA 0.706 5.026 4.320 -0.000 0.000 0.312 103 A C -1.391 176.074 177.584 -0.198 0.000 1.309 103 A CA -0.502 51.462 52.037 -0.121 0.000 0.839 103 A CB 0.210 19.146 19.000 -0.106 0.000 1.155 103 A HN 0.710 nan 8.150 nan 0.000 0.501 104 L N 3.276 124.288 121.223 -0.352 0.000 2.255 104 L HA 0.385 4.724 4.340 -0.000 0.000 0.289 104 L C 0.656 177.214 176.870 -0.520 0.000 1.046 104 L CA -0.270 54.178 54.840 -0.653 0.000 0.816 104 L CB 1.342 42.625 42.059 -1.294 0.000 1.197 104 L HN 0.759 nan 8.230 nan 0.000 0.427 105 S N 1.038 116.536 115.700 -0.335 0.000 2.617 105 S HA 0.878 5.348 4.470 -0.000 0.000 0.283 105 S C 0.589 175.173 174.600 -0.027 0.000 1.189 105 S CA 0.129 58.250 58.200 -0.132 0.000 1.036 105 S CB 2.169 65.345 63.200 -0.040 0.000 1.014 105 S HN 0.836 nan 8.310 nan 0.000 0.522 106 G N 0.472 109.336 108.800 0.107 0.000 3.859 106 G HA2 0.018 3.977 3.960 -0.000 0.000 0.198 106 G HA3 0.018 3.977 3.960 -0.000 0.000 0.198 106 G C -0.039 174.953 174.900 0.154 0.000 0.972 106 G CA -0.530 44.707 45.100 0.228 0.000 0.882 106 G HN 0.719 nan 8.290 nan 0.000 0.364 107 H N 0.618 119.810 119.070 0.203 0.000 2.822 107 H HA 0.346 4.902 4.556 -0.000 0.000 0.373 107 H C 0.790 176.165 175.328 0.080 0.000 1.223 107 H CA 0.469 56.594 56.048 0.130 0.000 1.436 107 H CB 1.009 30.832 29.762 0.103 0.000 1.439 107 H HN 0.145 nan 8.280 nan 0.000 0.618 108 R N 0.175 120.803 120.500 0.213 0.000 2.468 108 R HA 0.197 4.536 4.340 -0.000 0.000 0.280 108 R C -0.397 175.945 176.300 0.070 0.000 0.963 108 R CA 0.071 56.240 56.100 0.115 0.000 1.083 108 R CB 0.587 30.944 30.300 0.096 0.000 1.200 108 R HN 0.355 nan 8.270 nan 0.000 0.541 109 S N -0.492 115.245 115.700 0.061 0.000 2.597 109 S HA 0.263 4.732 4.470 -0.000 0.000 0.274 109 S C -2.835 171.733 174.600 -0.053 0.000 1.132 109 S CA -1.082 57.115 58.200 -0.004 0.000 0.835 109 S CB 1.410 64.605 63.200 -0.009 0.000 1.092 109 S HN -0.156 nan 8.310 nan 0.000 0.457 110 P HA -0.018 nan 4.420 nan 0.000 0.265 110 P C -0.888 176.323 177.300 -0.149 0.000 1.167 110 P CA 0.088 63.108 63.100 -0.133 0.000 0.760 110 P CB 0.138 31.755 31.700 -0.137 0.000 0.783 111 V N 3.374 123.196 119.914 -0.154 0.000 2.607 111 V HA 0.130 4.250 4.120 -0.000 0.000 0.289 111 V C 1.346 177.365 176.094 -0.126 0.000 1.053 111 V CA 0.429 62.628 62.300 -0.169 0.000 0.996 111 V CB 0.877 32.627 31.823 -0.122 0.000 0.995 111 V HN 0.611 nan 8.190 nan 0.000 0.476 112 T N 2.815 117.295 114.554 -0.122 0.000 3.038 112 T HA 0.245 4.594 4.350 -0.000 0.000 0.244 112 T C 0.579 175.244 174.700 -0.058 0.000 1.016 112 T CA 0.179 62.232 62.100 -0.078 0.000 1.098 112 T CB 0.143 68.964 68.868 -0.078 0.000 0.954 112 T HN 0.376 nan 8.240 nan 0.000 0.469 113 R N 0.765 121.227 120.500 -0.063 0.000 2.668 113 R HA 0.668 5.008 4.340 -0.000 0.000 0.272 113 R C -1.969 174.305 176.300 -0.042 0.000 1.019 113 R CA -0.785 55.287 56.100 -0.046 0.000 0.894 113 R CB 1.653 31.927 30.300 -0.043 0.000 1.228 113 R HN 0.014 nan 8.270 nan 0.000 0.460 114 V N 3.158 123.046 119.914 -0.043 0.000 2.823 114 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 114 V C -0.406 175.639 176.094 -0.081 0.000 1.072 114 V CA -0.864 61.396 62.300 -0.066 0.000 0.937 114 V CB 2.204 33.967 31.823 -0.101 0.000 1.013 114 V HN 0.656 nan 8.190 nan 0.000 0.430 115 I N 2.090 122.598 120.570 -0.103 0.000 2.752 115 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 115 I C -1.222 174.887 176.117 -0.014 0.000 1.219 115 I CA -0.063 61.220 61.300 -0.028 0.000 1.030 115 I CB 2.392 40.402 38.000 0.016 0.000 1.259 115 I HN 0.517 nan 8.210 nan 0.000 0.423 116 F N 4.744 124.796 119.950 0.170 0.000 2.399 116 F HA 0.351 4.878 4.527 -0.000 0.000 0.334 116 F C 0.559 176.550 175.800 0.318 0.000 1.097 116 F CA -0.351 57.740 58.000 0.151 0.000 1.076 116 F CB 0.871 39.844 39.000 -0.045 0.000 1.162 116 F HN 0.392 nan 8.300 nan 0.000 0.495 117 H N 5.073 124.417 119.070 0.456 0.000 2.683 117 H HA 0.147 4.703 4.556 -0.000 0.000 0.339 117 H C -1.931 173.474 175.328 0.128 0.000 1.081 117 H CA -1.642 54.461 56.048 0.091 0.000 1.432 117 H CB 1.836 31.578 29.762 -0.033 0.000 1.462 117 H HN 0.359 nan 8.280 nan 0.000 0.557 118 P HA -0.082 nan 4.420 nan 0.000 0.223 118 P C 0.885 178.157 177.300 -0.047 0.000 1.151 118 P CA 0.570 63.566 63.100 -0.173 0.000 0.787 118 P CB 0.687 32.213 31.700 -0.290 0.000 0.788 119 V N -3.334 116.615 119.914 0.059 0.000 3.102 119 V HA 0.186 4.306 4.120 -0.000 0.000 0.225 119 V C 0.794 177.038 176.094 0.250 0.000 1.301 119 V CA 0.049 62.454 62.300 0.175 0.000 1.308 119 V CB -0.363 31.495 31.823 0.059 0.000 1.129 119 V HN -0.156 nan 8.190 nan 0.000 0.502 120 F N 1.748 121.923 119.950 0.375 0.000 2.444 120 F HA 0.168 4.695 4.527 -0.000 0.000 0.331 120 F C 1.544 177.426 175.800 0.137 0.000 1.167 120 F CA 0.698 58.721 58.000 0.038 0.000 1.262 120 F CB 0.947 39.750 39.000 -0.329 0.000 1.196 120 F HN 0.078 nan 8.300 nan 0.000 0.583 121 S N 1.287 117.115 115.700 0.214 0.000 3.033 121 S HA 0.347 4.817 4.470 -0.000 0.000 0.258 121 S C -0.411 173.995 174.600 -0.323 0.000 1.207 121 S CA -0.397 57.762 58.200 -0.067 0.000 1.248 121 S CB -1.081 62.025 63.200 -0.156 0.000 0.932 121 S HN 0.292 nan 8.310 nan 0.000 0.472 122 V N 2.251 122.274 119.914 0.182 0.000 2.962 122 V HA 0.664 4.784 4.120 -0.000 0.000 0.313 122 V C -0.310 176.131 176.094 0.579 0.000 1.099 122 V CA -0.864 61.584 62.300 0.247 0.000 0.971 122 V CB 2.144 34.038 31.823 0.118 0.000 1.028 122 V HN 0.744 nan 8.190 nan 0.000 0.430 123 M N 3.709 123.618 119.600 0.515 0.000 2.501 123 M HA 0.745 5.225 4.480 -0.000 0.000 0.293 123 M C -2.302 174.191 176.300 0.323 0.000 1.192 123 M CA -0.424 55.121 55.300 0.407 0.000 0.886 123 M CB 2.192 34.928 32.600 0.227 0.000 1.710 123 M HN 0.437 nan 8.290 nan 0.000 0.457 124 V N 2.624 122.679 119.914 0.234 0.000 2.715 124 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 124 V C -0.316 175.857 176.094 0.133 0.000 1.054 124 V CA -0.400 62.007 62.300 0.179 0.000 0.928 124 V CB 2.147 34.027 31.823 0.094 0.000 1.007 124 V HN 0.973 nan 8.190 nan 0.000 0.437 125 S N 2.856 118.672 115.700 0.193 0.000 2.548 125 S HA 0.934 5.404 4.470 -0.000 0.000 0.286 125 S C -0.677 174.000 174.600 0.129 0.000 1.098 125 S CA -0.236 58.077 58.200 0.188 0.000 0.930 125 S CB 2.075 65.499 63.200 0.372 0.000 1.070 125 S HN 1.363 nan 8.310 nan 0.000 0.480 126 A N 1.769 124.578 122.820 -0.020 0.000 2.354 126 A HA 0.986 5.306 4.320 -0.000 0.000 0.321 126 A C 0.018 177.443 177.584 -0.265 0.000 1.125 126 A CA -0.497 51.471 52.037 -0.114 0.000 0.799 126 A CB 1.441 20.383 19.000 -0.096 0.000 1.293 126 A HN 1.926 nan 8.150 nan 0.000 0.452 127 S N -0.335 115.179 115.700 -0.310 0.000 2.688 127 S HA 0.444 4.914 4.470 -0.000 0.000 0.275 127 S C -0.413 174.081 174.600 -0.177 0.000 1.175 127 S CA -0.670 57.321 58.200 -0.347 0.000 0.818 127 S CB 0.882 63.652 63.200 -0.716 0.000 1.157 127 S HN 0.607 nan 8.310 nan 0.000 0.482 128 E N 0.144 120.266 120.200 -0.131 0.000 2.335 128 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 128 E C -0.203 176.377 176.600 -0.033 0.000 1.150 128 E CA 0.005 56.365 56.400 -0.067 0.000 1.001 128 E CB -0.208 29.463 29.700 -0.048 0.000 1.127 128 E HN 0.463 nan 8.360 nan 0.000 0.462 129 D N 1.331 121.713 120.400 -0.029 0.000 2.162 129 D HA -0.019 4.621 4.640 -0.000 0.000 0.203 129 D C 0.393 176.730 176.300 0.062 0.000 0.967 129 D CA 0.511 54.537 54.000 0.042 0.000 0.840 129 D CB 0.244 41.119 40.800 0.125 0.000 0.972 129 D HN 0.164 nan 8.370 nan 0.000 0.482 130 A N 0.398 123.256 122.820 0.063 0.000 2.444 130 A HA 0.564 4.883 4.320 -0.000 0.000 0.332 130 A C -0.386 177.261 177.584 0.105 0.000 1.430 130 A CA -0.306 51.762 52.037 0.051 0.000 0.975 130 A CB 0.276 19.298 19.000 0.037 0.000 1.147 130 A HN 0.025 nan 8.150 nan 0.000 0.524 131 T N 2.063 116.675 114.554 0.096 0.000 2.900 131 T HA 0.566 4.916 4.350 -0.000 0.000 0.295 131 T C -0.331 174.440 174.700 0.118 0.000 1.044 131 T CA -0.306 61.873 62.100 0.133 0.000 0.995 131 T CB 1.377 70.362 68.868 0.194 0.000 1.072 131 T HN 0.403 nan 8.240 nan 0.000 0.473 132 I N 2.358 122.927 120.570 -0.002 0.000 2.331 132 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 132 I C 0.331 176.415 176.117 -0.054 0.000 0.998 132 I CA -0.501 60.752 61.300 -0.079 0.000 1.267 132 I CB 0.926 38.703 38.000 -0.372 0.000 1.386 132 I HN 0.261 nan 8.210 nan 0.000 0.476 133 K N 5.148 125.567 120.400 0.032 0.000 2.318 133 K HA 0.717 5.037 4.320 -0.000 0.000 0.249 133 K C -1.406 175.016 176.600 -0.296 0.000 0.942 133 K CA -0.790 55.373 56.287 -0.206 0.000 0.808 133 K CB 2.948 35.218 32.500 -0.383 0.000 1.189 133 K HN 0.274 nan 8.250 nan 0.000 0.428 134 V N 2.074 121.662 119.914 -0.543 0.000 2.444 134 V HA 0.446 4.566 4.120 -0.000 0.000 0.294 134 V C -1.278 174.413 176.094 -0.670 0.000 1.022 134 V CA -1.034 61.041 62.300 -0.375 0.000 0.850 134 V CB 0.636 32.419 31.823 -0.066 0.000 0.992 134 V HN 0.675 nan 8.190 nan 0.000 0.426 135 W N 0.927 122.236 121.300 0.015 0.000 2.627 135 W HA 0.593 5.253 4.660 -0.000 0.000 0.339 135 W C 0.283 176.808 176.519 0.010 0.000 1.058 135 W CA -1.100 56.218 57.345 -0.044 0.000 1.223 135 W CB 0.370 29.769 29.460 -0.102 0.000 1.389 135 W HN 0.627 nan 8.180 nan 0.000 0.541 136 D N 1.393 121.861 120.400 0.114 0.000 2.916 136 D HA -0.294 4.346 4.640 -0.000 0.000 0.211 136 D C 0.711 176.981 176.300 -0.049 0.000 1.260 136 D CA 1.128 55.125 54.000 -0.005 0.000 0.711 136 D CB -0.581 40.192 40.800 -0.045 0.000 0.915 136 D HN 0.506 nan 8.370 nan 0.000 0.391 137 Y N -0.607 119.727 120.300 0.057 0.000 2.457 137 Y HA 0.093 4.643 4.550 -0.000 0.000 0.292 137 Y C 2.059 177.899 175.900 -0.099 0.000 1.125 137 Y CA 0.844 58.921 58.100 -0.038 0.000 1.254 137 Y CB -0.375 38.155 38.460 0.116 0.000 1.012 137 Y HN 0.252 nan 8.280 nan 0.000 0.555 138 E N 0.218 120.291 120.200 -0.211 0.000 2.152 138 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 138 E C 1.586 178.223 176.600 0.063 0.000 0.983 138 E CA 1.675 58.073 56.400 -0.003 0.000 0.818 138 E CB 0.039 29.712 29.700 -0.045 0.000 0.758 138 E HN 0.450 nan 8.360 nan 0.000 0.467 139 T N -1.848 112.622 114.554 -0.141 0.000 2.989 139 T HA 0.265 4.615 4.350 -0.000 0.000 0.250 139 T C -0.095 174.247 174.700 -0.596 0.000 0.981 139 T CA 0.591 62.596 62.100 -0.159 0.000 0.980 139 T CB 0.816 69.662 68.868 -0.036 0.000 1.133 139 T HN 0.335 nan 8.240 nan 0.000 0.489 140 G N 2.678 111.130 108.800 -0.581 0.000 3.038 140 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.241 140 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.241 140 G C -1.175 173.610 174.900 -0.192 0.000 0.968 140 G CA -0.292 44.502 45.100 -0.509 0.000 0.949 140 G HN 0.381 nan 8.290 nan 0.000 0.394 141 D N 1.223 121.638 120.400 0.025 0.000 2.990 141 D HA 0.313 4.953 4.640 -0.000 0.000 0.227 141 D C 1.163 177.527 176.300 0.106 0.000 1.249 141 D CA -0.743 53.301 54.000 0.073 0.000 0.891 141 D CB 0.793 41.637 40.800 0.073 0.000 1.647 141 D HN 0.091 nan 8.370 nan 0.000 0.530 142 F N 1.301 121.270 119.950 0.031 0.000 2.500 142 F HA -0.177 4.350 4.527 -0.000 0.000 0.294 142 F C 2.083 177.611 175.800 -0.454 0.000 1.101 142 F CA 0.598 58.390 58.000 -0.346 0.000 1.484 142 F CB -0.479 38.417 39.000 -0.172 0.000 1.110 142 F HN 0.361 nan 8.300 nan 0.000 0.603 143 E N 0.298 120.431 120.200 -0.111 0.000 2.950 143 E HA -0.338 4.011 4.350 -0.000 0.000 0.208 143 E C 1.044 177.545 176.600 -0.165 0.000 0.906 143 E CA 2.134 58.456 56.400 -0.130 0.000 1.607 143 E CB -0.402 29.216 29.700 -0.137 0.000 1.582 143 E HN 0.426 nan 8.360 nan 0.000 0.440 144 R N -0.833 119.528 120.500 -0.232 0.000 2.836 144 R HA 0.440 4.780 4.340 -0.000 0.000 0.269 144 R C -1.009 175.159 176.300 -0.221 0.000 1.010 144 R CA -0.301 55.683 56.100 -0.193 0.000 0.930 144 R CB 2.300 32.502 30.300 -0.163 0.000 1.218 144 R HN 0.062 nan 8.270 nan 0.000 0.473 145 T N 1.947 116.431 114.554 -0.117 0.000 2.841 145 T HA 0.458 4.808 4.350 -0.000 0.000 0.283 145 T C -0.477 174.219 174.700 -0.006 0.000 1.000 145 T CA -0.669 61.375 62.100 -0.093 0.000 0.977 145 T CB 1.231 70.066 68.868 -0.055 0.000 0.979 145 T HN 0.210 nan 8.240 nan 0.000 0.446 146 L N 3.947 125.101 121.223 -0.115 0.000 2.301 146 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 146 L C 0.180 177.017 176.870 -0.054 0.000 1.022 146 L CA -0.790 53.923 54.840 -0.211 0.000 0.854 146 L CB 0.750 42.328 42.059 -0.801 0.000 1.226 146 L HN 0.492 nan 8.230 nan 0.000 0.429 147 K N 1.557 122.043 120.400 0.143 0.000 2.166 147 K HA 0.836 5.156 4.320 -0.000 0.000 0.245 147 K C 0.630 177.373 176.600 0.238 0.000 0.967 147 K CA -0.615 55.778 56.287 0.177 0.000 0.863 147 K CB 2.174 34.736 32.500 0.104 0.000 1.107 147 K HN 0.611 nan 8.250 nan 0.000 0.436 148 G N 0.560 109.452 108.800 0.152 0.000 2.870 148 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.216 148 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.216 148 G C -0.440 174.442 174.900 -0.030 0.000 0.973 148 G CA -0.550 44.554 45.100 0.006 0.000 0.807 148 G HN 0.578 nan 8.290 nan 0.000 0.573 149 H N 0.695 119.834 119.070 0.114 0.000 2.511 149 H HA 0.487 5.043 4.556 -0.000 0.000 0.346 149 H C 1.356 176.705 175.328 0.034 0.000 1.128 149 H CA 0.892 56.981 56.048 0.068 0.000 1.342 149 H CB 1.789 31.604 29.762 0.089 0.000 1.470 149 H HN 0.055 nan 8.280 nan 0.000 0.546 150 T N 0.952 115.607 114.554 0.169 0.000 2.852 150 T HA -0.074 4.276 4.350 -0.000 0.000 0.256 150 T C 1.089 175.826 174.700 0.061 0.000 1.038 150 T CA 0.953 63.105 62.100 0.086 0.000 1.141 150 T CB 0.300 69.201 68.868 0.055 0.000 0.869 150 T HN 0.560 nan 8.240 nan 0.000 0.439 151 D N -0.413 120.011 120.400 0.040 0.000 2.766 151 D HA 0.290 4.930 4.640 -0.000 0.000 0.284 151 D C 0.210 176.498 176.300 -0.019 0.000 1.050 151 D CA 0.421 54.422 54.000 0.001 0.000 0.945 151 D CB 1.087 41.876 40.800 -0.019 0.000 1.272 151 D HN 0.122 nan 8.370 nan 0.000 0.482 152 S N -0.608 115.055 115.700 -0.062 0.000 2.558 152 S HA 0.311 4.781 4.470 -0.000 0.000 0.277 152 S C -1.389 173.108 174.600 -0.171 0.000 1.143 152 S CA -0.618 57.533 58.200 -0.081 0.000 0.865 152 S CB 1.884 65.051 63.200 -0.055 0.000 1.102 152 S HN -0.123 nan 8.310 nan 0.000 0.454 153 V N 3.658 123.477 119.914 -0.159 0.000 2.328 153 V HA 0.391 4.510 4.120 -0.000 0.000 0.278 153 V C 0.543 176.556 176.094 -0.135 0.000 1.021 153 V CA -0.207 61.967 62.300 -0.211 0.000 0.838 153 V CB 1.197 32.935 31.823 -0.143 0.000 0.999 153 V HN 0.915 nan 8.190 nan 0.000 0.447 154 Q N 1.914 121.642 119.800 -0.119 0.000 2.349 154 Q HA 0.176 4.515 4.340 -0.000 0.000 0.209 154 Q C 0.284 176.258 176.000 -0.043 0.000 0.920 154 Q CA 0.648 56.417 55.803 -0.056 0.000 0.901 154 Q CB 0.593 29.325 28.738 -0.011 0.000 1.021 154 Q HN 0.880 nan 8.270 nan 0.000 0.519 155 D N -1.374 118.998 120.400 -0.046 0.000 2.552 155 D HA 0.546 5.186 4.640 -0.000 0.000 0.239 155 D C -1.551 174.729 176.300 -0.033 0.000 1.139 155 D CA -0.588 53.396 54.000 -0.027 0.000 0.914 155 D CB 1.657 42.457 40.800 -0.000 0.000 1.461 155 D HN -0.039 nan 8.370 nan 0.000 0.462 156 I N 0.694 121.240 120.570 -0.039 0.000 2.802 156 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 156 I C -1.410 174.669 176.117 -0.063 0.000 1.176 156 I CA -0.370 60.885 61.300 -0.076 0.000 1.025 156 I CB 2.065 39.980 38.000 -0.142 0.000 1.243 156 I HN 0.273 nan 8.210 nan 0.000 0.424 157 S N 5.520 121.171 115.700 -0.082 0.000 2.649 157 S HA 0.543 5.013 4.470 -0.000 0.000 0.274 157 S C -1.237 173.356 174.600 -0.013 0.000 1.176 157 S CA -0.484 57.709 58.200 -0.012 0.000 0.988 157 S CB 0.567 63.810 63.200 0.072 0.000 1.071 157 S HN 0.380 nan 8.310 nan 0.000 0.478 158 F N 3.730 123.720 119.950 0.066 0.000 2.389 158 F HA 0.283 4.810 4.527 -0.000 0.000 0.337 158 F C 1.299 177.137 175.800 0.063 0.000 1.112 158 F CA -0.398 57.624 58.000 0.037 0.000 1.192 158 F CB 0.811 39.790 39.000 -0.035 0.000 1.185 158 F HN 0.732 nan 8.300 nan 0.000 0.552 159 D N 1.778 122.379 120.400 0.336 0.000 2.384 159 D HA -0.066 4.574 4.640 -0.000 0.000 0.244 159 D C 1.027 177.438 176.300 0.184 0.000 1.251 159 D CA -0.046 54.087 54.000 0.222 0.000 0.961 159 D CB 0.165 41.078 40.800 0.189 0.000 1.116 159 D HN 0.759 nan 8.370 nan 0.000 0.484 160 H N -0.312 118.794 119.070 0.060 0.000 2.353 160 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 160 H C 1.624 176.935 175.328 -0.028 0.000 1.090 160 H CA 1.689 57.750 56.048 0.021 0.000 1.327 160 H CB 0.339 30.116 29.762 0.025 0.000 1.383 160 H HN 0.446 nan 8.280 nan 0.000 0.508 161 S N -0.465 115.168 115.700 -0.112 0.000 2.447 161 S HA 0.009 4.479 4.470 -0.000 0.000 0.233 161 S C 1.666 176.145 174.600 -0.202 0.000 1.006 161 S CA 0.698 58.792 58.200 -0.176 0.000 0.957 161 S CB -0.190 62.991 63.200 -0.031 0.000 0.773 161 S HN 0.760 nan 8.310 nan 0.000 0.507 162 G N 1.222 109.863 108.800 -0.265 0.000 2.198 162 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 162 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 162 G C 0.477 175.301 174.900 -0.127 0.000 1.042 162 G CA 0.674 45.430 45.100 -0.574 0.000 0.791 162 G HN 0.516 nan 8.290 nan 0.000 0.502 163 K N -1.311 119.131 120.400 0.070 0.000 2.425 163 K HA 0.439 4.759 4.320 -0.000 0.000 0.201 163 K C 0.760 177.555 176.600 0.325 0.000 1.128 163 K CA 0.188 56.606 56.287 0.219 0.000 1.000 163 K CB 0.472 33.067 32.500 0.158 0.000 0.961 163 K HN 0.396 nan 8.250 nan 0.000 0.555 164 L N 1.830 123.246 121.223 0.322 0.000 2.365 164 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 164 L C -1.353 175.791 176.870 0.456 0.000 1.000 164 L CA -1.242 53.816 54.840 0.363 0.000 0.819 164 L CB 1.859 44.062 42.059 0.239 0.000 1.284 164 L HN -0.108 nan 8.230 nan 0.000 0.418 165 L N 2.811 124.302 121.223 0.447 0.000 2.356 165 L HA 0.834 5.174 4.340 -0.000 0.000 0.277 165 L C -0.395 176.635 176.870 0.266 0.000 0.996 165 L CA -0.195 54.791 54.840 0.243 0.000 0.822 165 L CB 1.643 43.774 42.059 0.120 0.000 1.256 165 L HN 0.676 nan 8.230 nan 0.000 0.413 166 A N 3.403 126.315 122.820 0.152 0.000 2.306 166 A HA 0.829 5.149 4.320 -0.000 0.000 0.314 166 A C -0.208 177.466 177.584 0.150 0.000 1.164 166 A CA 0.091 52.237 52.037 0.181 0.000 0.822 166 A CB 0.736 19.809 19.000 0.122 0.000 1.130 166 A HN 0.945 nan 8.150 nan 0.000 0.496 167 S N 0.098 115.954 115.700 0.259 0.000 2.671 167 S HA 0.775 5.245 4.470 -0.000 0.000 0.299 167 S C -0.621 174.086 174.600 0.178 0.000 1.116 167 S CA -0.696 57.644 58.200 0.232 0.000 0.912 167 S CB 1.435 64.881 63.200 0.410 0.000 1.130 167 S HN 0.960 nan 8.310 nan 0.000 0.501 168 C N 1.595 120.913 119.300 0.029 0.000 2.712 168 C HA 0.973 5.433 4.460 -0.000 0.000 0.308 168 C C -0.110 174.722 174.990 -0.263 0.000 1.201 168 C CA -0.035 58.944 59.018 -0.066 0.000 1.554 168 C CB 1.467 29.183 27.740 -0.041 0.000 2.117 168 C HN 1.198 nan 8.230 nan 0.000 0.480 169 S N 1.219 116.774 115.700 -0.241 0.000 2.638 169 S HA 0.728 5.198 4.470 -0.000 0.000 0.274 169 S C -0.001 174.516 174.600 -0.140 0.000 1.157 169 S CA 0.134 58.153 58.200 -0.303 0.000 0.826 169 S CB 1.383 64.257 63.200 -0.544 0.000 1.139 169 S HN 1.245 nan 8.310 nan 0.000 0.474 170 A N 0.288 123.039 122.820 -0.115 0.000 2.252 170 A HA 0.141 4.461 4.320 -0.000 0.000 0.207 170 A C 0.974 178.512 177.584 -0.077 0.000 1.194 170 A CA 0.783 52.770 52.037 -0.084 0.000 0.809 170 A CB -0.851 18.109 19.000 -0.067 0.000 0.814 170 A HN 0.775 nan 8.150 nan 0.000 0.482 171 D N -0.379 119.988 120.400 -0.055 0.000 2.317 171 D HA -0.038 4.602 4.640 -0.000 0.000 0.211 171 D C 0.922 177.201 176.300 -0.034 0.000 0.966 171 D CA 0.830 54.818 54.000 -0.020 0.000 0.876 171 D CB -0.457 40.369 40.800 0.044 0.000 0.927 171 D HN 0.525 nan 8.370 nan 0.000 0.519 172 M N -0.657 118.916 119.600 -0.044 0.000 3.005 172 M HA -0.141 4.339 4.480 -0.000 0.000 0.219 172 M C -0.419 175.842 176.300 -0.065 0.000 0.552 172 M CA 0.631 55.922 55.300 -0.015 0.000 0.818 172 M CB -2.422 30.192 32.600 0.023 0.000 2.929 172 M HN 0.081 nan 8.290 nan 0.000 0.384 173 T N -0.782 113.707 114.554 -0.108 0.000 2.912 173 T HA 0.847 5.197 4.350 -0.000 0.000 0.280 173 T C -0.005 174.612 174.700 -0.139 0.000 0.989 173 T CA -0.773 61.191 62.100 -0.226 0.000 0.995 173 T CB 2.247 71.036 68.868 -0.131 0.000 1.077 173 T HN 0.243 nan 8.240 nan 0.000 0.531 174 I N 0.982 121.404 120.570 -0.247 0.000 2.583 174 I HA 0.265 4.435 4.170 -0.000 0.000 0.276 174 I C -0.008 176.023 176.117 -0.144 0.000 1.089 174 I CA -0.636 60.564 61.300 -0.167 0.000 1.103 174 I CB 1.287 39.073 38.000 -0.356 0.000 1.209 174 I HN 0.456 nan 8.210 nan 0.000 0.484 175 K N 5.344 125.740 120.400 -0.006 0.000 2.368 175 K HA 0.421 4.741 4.320 -0.000 0.000 0.282 175 K C -0.604 175.955 176.600 -0.067 0.000 1.035 175 K CA -0.388 55.783 56.287 -0.194 0.000 0.973 175 K CB 1.621 33.867 32.500 -0.423 0.000 0.957 175 K HN 0.444 nan 8.250 nan 0.000 0.474 176 L N 4.259 125.354 121.223 -0.214 0.000 2.287 176 L HA 0.360 4.699 4.340 -0.000 0.000 0.287 176 L C -1.352 175.449 176.870 -0.115 0.000 1.022 176 L CA -0.632 54.190 54.840 -0.031 0.000 0.814 176 L CB 0.523 42.562 42.059 -0.034 0.000 1.217 176 L HN 0.536 nan 8.230 nan 0.000 0.420 177 W N 3.366 124.685 121.300 0.031 0.000 2.627 177 W HA 0.369 5.029 4.660 -0.000 0.000 0.339 177 W C -0.211 176.384 176.519 0.126 0.000 1.058 177 W CA -0.609 56.760 57.345 0.039 0.000 1.223 177 W CB 1.000 30.488 29.460 0.046 0.000 1.389 177 W HN 0.360 nan 8.180 nan 0.000 0.541 178 D N 1.392 121.979 120.400 0.312 0.000 2.233 178 D HA 0.130 4.769 4.640 -0.000 0.000 0.240 178 D C -0.690 175.776 176.300 0.277 0.000 1.074 178 D CA -0.418 53.739 54.000 0.261 0.000 0.838 178 D CB 0.922 41.805 40.800 0.139 0.000 1.124 178 D HN 0.326 nan 8.370 nan 0.000 0.475 179 F N 2.251 122.330 119.950 0.215 0.000 2.660 179 F HA 0.141 4.668 4.527 -0.000 0.000 0.297 179 F C 2.169 178.028 175.800 0.100 0.000 1.132 179 F CA -0.174 57.937 58.000 0.185 0.000 1.372 179 F CB 0.271 39.422 39.000 0.251 0.000 1.003 179 F HN 0.444 nan 8.300 nan 0.000 0.524 180 Q N -0.242 119.661 119.800 0.172 0.000 2.439 180 Q HA -0.015 4.325 4.340 -0.000 0.000 0.211 180 Q C 1.943 177.955 176.000 0.021 0.000 0.978 180 Q CA 1.189 57.045 55.803 0.089 0.000 0.897 180 Q CB -0.020 28.765 28.738 0.079 0.000 0.956 180 Q HN 0.653 nan 8.270 nan 0.000 0.483 181 G N -1.487 107.292 108.800 -0.036 0.000 2.905 181 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.196 181 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.196 181 G C 0.268 175.139 174.900 -0.048 0.000 1.044 181 G CA -0.026 44.974 45.100 -0.167 0.000 0.778 181 G HN 0.276 nan 8.290 nan 0.000 0.474 182 F N 1.524 121.398 119.950 -0.127 0.000 2.223 182 F HA 0.512 5.039 4.527 -0.000 0.000 0.229 182 F C 0.792 176.629 175.800 0.062 0.000 1.066 182 F CA 0.291 58.260 58.000 -0.051 0.000 1.199 182 F CB -0.402 38.572 39.000 -0.042 0.000 1.539 182 F HN -0.044 nan 8.300 nan 0.000 0.554 183 E N 1.060 121.281 120.200 0.034 0.000 2.415 183 E HA -0.019 4.330 4.350 -0.000 0.000 0.262 183 E C -0.102 176.376 176.600 -0.203 0.000 1.038 183 E CA -0.054 56.236 56.400 -0.184 0.000 0.921 183 E CB 0.544 30.181 29.700 -0.105 0.000 0.950 183 E HN 0.327 nan 8.360 nan 0.000 0.438 184 C N 3.702 122.707 119.300 -0.492 0.000 2.676 184 C HA 0.113 4.572 4.460 -0.000 0.000 0.416 184 C C 1.865 176.624 174.990 -0.385 0.000 1.299 184 C CA -0.398 58.181 59.018 -0.732 0.000 2.048 184 C CB -0.836 26.271 27.740 -1.054 0.000 2.713 184 C HN 0.675 nan 8.230 nan 0.000 0.624 185 I N 2.137 122.518 120.570 -0.316 0.000 3.132 185 I HA 0.232 4.402 4.170 -0.000 0.000 0.255 185 I C 1.184 177.198 176.117 -0.171 0.000 1.118 185 I CA 0.423 61.620 61.300 -0.172 0.000 1.463 185 I CB -0.532 37.417 38.000 -0.084 0.000 1.356 185 I HN 0.592 nan 8.210 nan 0.000 0.463 186 R N -0.137 120.249 120.500 -0.189 0.000 2.854 186 R HA 0.538 4.878 4.340 -0.000 0.000 0.271 186 R C -1.070 175.106 176.300 -0.206 0.000 0.994 186 R CA -0.251 55.759 56.100 -0.150 0.000 0.945 186 R CB 2.357 32.600 30.300 -0.095 0.000 1.194 186 R HN -0.058 nan 8.270 nan 0.000 0.476 187 T N 2.087 116.558 114.554 -0.139 0.000 2.824 187 T HA 0.481 4.831 4.350 -0.000 0.000 0.282 187 T C -0.801 173.851 174.700 -0.079 0.000 0.993 187 T CA -0.618 61.389 62.100 -0.156 0.000 0.967 187 T CB 1.199 70.006 68.868 -0.101 0.000 0.960 187 T HN 0.259 nan 8.240 nan 0.000 0.441 188 M N 3.577 123.017 119.600 -0.267 0.000 2.227 188 M HA 0.367 4.847 4.480 -0.000 0.000 0.335 188 M C -0.459 175.579 176.300 -0.436 0.000 1.053 188 M CA -0.399 54.703 55.300 -0.330 0.000 0.973 188 M CB 1.171 33.328 32.600 -0.738 0.000 1.623 188 M HN 0.529 nan 8.290 nan 0.000 0.434 189 H N 1.717 120.741 119.070 -0.078 0.000 2.466 189 H HA 0.689 5.245 4.556 -0.000 0.000 0.338 189 H C 0.262 175.757 175.328 0.278 0.000 1.091 189 H CA -0.176 55.905 56.048 0.055 0.000 1.207 189 H CB 1.810 31.604 29.762 0.053 0.000 1.466 189 H HN 0.927 nan 8.280 nan 0.000 0.493 190 G N 2.077 111.102 108.800 0.374 0.000 4.253 190 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.169 190 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.169 190 G C -0.215 174.788 174.900 0.171 0.000 1.295 190 G CA -0.374 44.928 45.100 0.337 0.000 1.021 190 G HN 0.530 nan 8.290 nan 0.000 0.381 191 H N 1.461 120.693 119.070 0.271 0.000 3.092 191 H HA 0.067 4.622 4.556 -0.000 0.000 0.332 191 H C 0.137 175.528 175.328 0.105 0.000 1.029 191 H CA 1.332 57.478 56.048 0.162 0.000 1.376 191 H CB 1.093 30.948 29.762 0.154 0.000 1.329 191 H HN 0.378 nan 8.280 nan 0.000 0.598 192 D N 0.316 120.846 120.400 0.217 0.000 2.339 192 D HA 0.077 4.717 4.640 -0.000 0.000 0.217 192 D C 0.401 176.774 176.300 0.121 0.000 1.050 192 D CA 0.512 54.593 54.000 0.135 0.000 0.856 192 D CB 0.561 41.426 40.800 0.108 0.000 0.922 192 D HN 0.522 nan 8.370 nan 0.000 0.518 193 H N -0.960 118.116 119.070 0.011 0.000 2.928 193 H HA 0.219 4.775 4.556 -0.000 0.000 0.285 193 H C -0.588 174.667 175.328 -0.120 0.000 1.438 193 H CA -1.041 54.956 56.048 -0.086 0.000 1.176 193 H CB 0.861 30.524 29.762 -0.165 0.000 1.864 193 H HN -0.265 nan 8.280 nan 0.000 0.567 194 N N 0.714 119.413 118.700 -0.000 0.000 2.151 194 N HA -0.105 4.635 4.740 -0.000 0.000 0.265 194 N C -1.071 174.390 175.510 -0.082 0.000 1.254 194 N CA 0.622 53.639 53.050 -0.056 0.000 0.823 194 N CB 0.326 38.767 38.487 -0.077 0.000 1.061 194 N HN 0.296 nan 8.380 nan 0.000 0.472 195 V N 3.185 123.055 119.914 -0.072 0.000 2.311 195 V HA 0.129 4.249 4.120 -0.000 0.000 0.275 195 V C 1.156 177.238 176.094 -0.021 0.000 1.022 195 V CA -0.325 61.912 62.300 -0.105 0.000 0.830 195 V CB 0.828 32.603 31.823 -0.080 0.000 1.012 195 V HN 0.831 nan 8.190 nan 0.000 0.452 196 S N 2.879 118.608 115.700 0.049 0.000 2.540 196 S HA 0.273 4.743 4.470 -0.000 0.000 0.218 196 S C 0.450 175.082 174.600 0.054 0.000 0.977 196 S CA 0.136 58.407 58.200 0.118 0.000 0.918 196 S CB 0.282 63.680 63.200 0.329 0.000 0.806 196 S HN 0.596 nan 8.310 nan 0.000 0.496 197 S N -0.315 115.404 115.700 0.032 0.000 2.548 197 S HA 0.630 5.100 4.470 -0.000 0.000 0.278 197 S C -1.753 172.882 174.600 0.057 0.000 1.150 197 S CA -0.439 57.782 58.200 0.035 0.000 0.907 197 S CB 1.770 64.989 63.200 0.032 0.000 1.108 197 S HN 0.370 nan 8.310 nan 0.000 0.459 198 V N 3.482 123.434 119.914 0.064 0.000 3.007 198 V HA 0.986 5.106 4.120 -0.000 0.000 0.311 198 V C -1.255 174.900 176.094 0.101 0.000 1.120 198 V CA -0.087 62.268 62.300 0.092 0.000 0.980 198 V CB 2.296 34.161 31.823 0.070 0.000 1.033 198 V HN 1.181 nan 8.190 nan 0.000 0.429 199 S N 4.951 120.730 115.700 0.131 0.000 2.543 199 S HA 0.625 5.095 4.470 -0.000 0.000 0.271 199 S C -1.142 173.551 174.600 0.154 0.000 1.148 199 S CA -0.605 57.675 58.200 0.134 0.000 0.914 199 S CB 1.349 64.632 63.200 0.138 0.000 1.096 199 S HN 0.669 nan 8.310 nan 0.000 0.471 200 I N 3.931 124.590 120.570 0.148 0.000 2.441 200 I HA 0.246 4.415 4.170 -0.000 0.000 0.287 200 I C 0.654 176.857 176.117 0.144 0.000 1.049 200 I CA -0.442 60.952 61.300 0.157 0.000 1.381 200 I CB 0.914 39.011 38.000 0.162 0.000 1.409 200 I HN 0.619 nan 8.210 nan 0.000 0.523 201 M N 7.702 127.390 119.600 0.148 0.000 2.228 201 M HA 0.222 4.702 4.480 -0.000 0.000 0.326 201 M C -1.513 174.840 176.300 0.088 0.000 1.122 201 M CA -1.443 53.928 55.300 0.119 0.000 1.161 201 M CB -0.334 32.357 32.600 0.152 0.000 1.437 201 M HN 0.277 nan 8.290 nan 0.000 0.465 202 P HA -0.154 nan 4.420 nan 0.000 0.210 202 P C -0.091 177.223 177.300 0.025 0.000 1.185 202 P CA 1.384 64.490 63.100 0.009 0.000 0.924 202 P CB -0.351 31.329 31.700 -0.034 0.000 0.786 203 N N 0.614 119.329 118.700 0.025 0.000 2.400 203 N HA 0.047 4.787 4.740 -0.000 0.000 0.278 203 N C 0.701 176.224 175.510 0.022 0.000 1.247 203 N CA 0.363 53.428 53.050 0.025 0.000 0.970 203 N CB -1.010 37.490 38.487 0.021 0.000 1.312 203 N HN 0.042 nan 8.380 nan 0.000 0.488 204 G N 1.275 110.101 108.800 0.043 0.000 3.106 204 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.230 204 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.230 204 G C -0.058 174.839 174.900 -0.005 0.000 0.949 204 G CA -0.218 44.913 45.100 0.052 0.000 1.827 204 G HN 0.543 nan 8.290 nan 0.000 0.573 205 D N -1.302 119.041 120.400 -0.095 0.000 2.479 205 D HA 0.150 4.789 4.640 -0.000 0.000 0.216 205 D C 0.473 176.453 176.300 -0.534 0.000 1.110 205 D CA 0.198 54.007 54.000 -0.318 0.000 0.841 205 D CB 0.619 41.145 40.800 -0.457 0.000 1.040 205 D HN 0.356 nan 8.370 nan 0.000 0.505 206 H N -0.716 118.419 119.070 0.109 0.000 3.016 206 H HA 0.508 5.064 4.556 -0.000 0.000 0.362 206 H C -0.820 174.611 175.328 0.173 0.000 1.233 206 H CA -0.605 55.527 56.048 0.140 0.000 1.124 206 H CB 1.642 31.478 29.762 0.124 0.000 1.850 206 H HN -0.170 nan 8.280 nan 0.000 0.549 207 I N 1.267 122.071 120.570 0.389 0.000 2.608 207 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 207 I C -0.494 175.876 176.117 0.420 0.000 1.049 207 I CA -0.823 60.685 61.300 0.346 0.000 1.063 207 I CB 2.235 40.406 38.000 0.285 0.000 1.248 207 I HN 0.143 nan 8.210 nan 0.000 0.424 208 V N 4.326 124.435 119.914 0.325 0.000 2.513 208 V HA 0.689 4.809 4.120 -0.000 0.000 0.299 208 V C -0.336 175.949 176.094 0.318 0.000 1.035 208 V CA -0.469 62.019 62.300 0.313 0.000 0.889 208 V CB 1.626 33.569 31.823 0.201 0.000 0.988 208 V HN 0.834 nan 8.190 nan 0.000 0.440 209 S N 2.058 117.995 115.700 0.395 0.000 2.627 209 S HA 0.981 5.450 4.470 -0.000 0.000 0.283 209 S C -0.553 174.201 174.600 0.257 0.000 1.127 209 S CA -0.631 57.778 58.200 0.348 0.000 0.863 209 S CB 2.242 65.762 63.200 0.533 0.000 1.121 209 S HN 1.372 nan 8.310 nan 0.000 0.479 210 A N 0.580 123.443 122.820 0.071 0.000 2.475 210 A HA 0.930 5.250 4.320 -0.000 0.000 0.301 210 A C -0.453 177.028 177.584 -0.171 0.000 1.059 210 A CA -0.640 51.389 52.037 -0.012 0.000 0.710 210 A CB 1.759 20.772 19.000 0.021 0.000 1.288 210 A HN 1.356 nan 8.150 nan 0.000 0.408 211 S N 0.391 115.988 115.700 -0.171 0.000 2.607 211 S HA 0.476 4.946 4.470 -0.000 0.000 0.273 211 S C 0.487 175.026 174.600 -0.101 0.000 1.148 211 S CA -0.609 57.457 58.200 -0.224 0.000 0.833 211 S CB 1.447 64.314 63.200 -0.555 0.000 1.130 211 S HN 0.653 nan 8.310 nan 0.000 0.470 212 R N 0.613 120.894 120.500 -0.364 0.000 2.293 212 R HA -0.067 4.272 4.340 -0.000 0.000 0.219 212 R C 0.643 176.763 176.300 -0.300 0.000 1.091 212 R CA 0.960 56.671 56.100 -0.649 0.000 1.004 212 R CB -0.586 29.001 30.300 -1.188 0.000 0.865 212 R HN 0.675 nan 8.270 nan 0.000 0.469 213 D N 1.098 121.440 120.400 -0.097 0.000 2.254 213 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 213 D C 0.296 176.619 176.300 0.038 0.000 0.998 213 D CA 1.270 55.292 54.000 0.037 0.000 0.885 213 D CB 0.081 41.005 40.800 0.207 0.000 0.915 213 D HN 0.139 nan 8.370 nan 0.000 0.460 214 K N -2.103 118.320 120.400 0.038 0.000 3.338 214 K HA -0.118 4.202 4.320 -0.000 0.000 0.292 214 K C -0.508 176.172 176.600 0.134 0.000 1.268 214 K CA 0.688 57.030 56.287 0.092 0.000 0.853 214 K CB -1.996 30.562 32.500 0.097 0.000 1.342 214 K HN 0.086 nan 8.250 nan 0.000 0.501 215 T N 0.408 115.044 114.554 0.137 0.000 2.907 215 T HA 0.734 5.084 4.350 -0.000 0.000 0.292 215 T C -0.547 174.280 174.700 0.211 0.000 1.043 215 T CA -0.650 61.558 62.100 0.180 0.000 1.003 215 T CB 1.587 70.594 68.868 0.232 0.000 1.084 215 T HN 0.129 nan 8.240 nan 0.000 0.483 216 I N 2.398 123.071 120.570 0.171 0.000 2.447 216 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 216 I C -0.104 176.149 176.117 0.226 0.000 1.023 216 I CA -0.515 60.910 61.300 0.209 0.000 1.083 216 I CB 1.676 39.683 38.000 0.012 0.000 1.245 216 I HN 0.267 nan 8.210 nan 0.000 0.434 217 K N 5.953 126.490 120.400 0.228 0.000 2.203 217 K HA 0.702 5.022 4.320 -0.000 0.000 0.251 217 K C -0.962 175.563 176.600 -0.125 0.000 0.944 217 K CA -0.826 55.378 56.287 -0.138 0.000 0.829 217 K CB 2.090 34.321 32.500 -0.449 0.000 1.125 217 K HN 0.451 nan 8.250 nan 0.000 0.430 218 M N 2.719 122.072 119.600 -0.411 0.000 2.190 218 M HA 0.316 4.796 4.480 -0.000 0.000 0.312 218 M C -1.819 174.275 176.300 -0.342 0.000 0.990 218 M CA -0.545 54.641 55.300 -0.191 0.000 0.927 218 M CB 1.066 33.617 32.600 -0.081 0.000 1.571 218 M HN 0.555 nan 8.290 nan 0.000 0.427 219 W N 1.836 123.193 121.300 0.096 0.000 2.573 219 W HA 0.431 5.091 4.660 -0.000 0.000 0.326 219 W C 0.173 176.815 176.519 0.205 0.000 1.049 219 W CA -0.566 56.851 57.345 0.121 0.000 1.220 219 W CB 0.714 30.239 29.460 0.108 0.000 1.373 219 W HN 0.519 nan 8.180 nan 0.000 0.507 220 E N 1.651 122.100 120.200 0.414 0.000 2.257 220 E HA 0.128 4.478 4.350 -0.000 0.000 0.278 220 E C 0.655 177.373 176.600 0.198 0.000 1.049 220 E CA -0.128 56.484 56.400 0.353 0.000 0.876 220 E CB 1.128 30.974 29.700 0.245 0.000 1.035 220 E HN 0.450 nan 8.360 nan 0.000 0.419 221 V N 4.780 124.771 119.914 0.128 0.000 2.287 221 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 221 V C 1.908 178.013 176.094 0.018 0.000 1.053 221 V CA 2.436 64.781 62.300 0.075 0.000 1.027 221 V CB -0.593 31.257 31.823 0.046 0.000 0.646 221 V HN 0.801 nan 8.190 nan 0.000 0.447 222 Q N 0.191 119.977 119.800 -0.024 0.000 2.360 222 Q HA 0.037 4.377 4.340 -0.000 0.000 0.202 222 Q C 1.321 177.247 176.000 -0.123 0.000 0.915 222 Q CA 0.980 56.751 55.803 -0.055 0.000 0.943 222 Q CB -0.064 28.646 28.738 -0.046 0.000 1.064 222 Q HN 0.720 nan 8.270 nan 0.000 0.511 223 T N -5.465 108.974 114.554 -0.192 0.000 3.016 223 T HA 0.350 4.700 4.350 -0.000 0.000 0.271 223 T C 1.387 175.870 174.700 -0.362 0.000 0.968 223 T CA 0.181 62.004 62.100 -0.462 0.000 0.891 223 T CB 0.612 68.895 68.868 -0.975 0.000 1.149 223 T HN 0.372 nan 8.240 nan 0.000 0.524 224 G N 1.346 110.109 108.800 -0.061 0.000 2.212 224 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.267 224 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.267 224 G C 0.018 175.158 174.900 0.400 0.000 1.002 224 G CA 0.372 45.557 45.100 0.142 0.000 0.729 224 G HN 0.741 nan 8.290 nan 0.000 0.517 225 Y N -1.104 119.341 120.300 0.242 0.000 2.304 225 Y HA 0.364 4.914 4.550 -0.000 0.000 0.327 225 Y C 1.473 177.484 175.900 0.184 0.000 1.209 225 Y CA -0.759 57.454 58.100 0.189 0.000 1.299 225 Y CB 0.932 39.443 38.460 0.086 0.000 1.249 225 Y HN 0.274 nan 8.280 nan 0.000 0.519 226 C N 4.327 123.687 119.300 0.100 0.000 2.415 226 C HA 0.384 4.844 4.460 -0.000 0.000 0.369 226 C C 0.988 175.794 174.990 -0.306 0.000 1.279 226 C CA -0.272 58.439 59.018 -0.511 0.000 1.886 226 C CB -0.860 26.329 27.740 -0.918 0.000 2.468 226 C HN 0.802 nan 8.230 nan 0.000 0.553 227 V N 4.453 124.163 119.914 -0.340 0.000 3.151 227 V HA 0.303 4.423 4.120 -0.000 0.000 0.241 227 V C 0.641 176.552 176.094 -0.304 0.000 1.173 227 V CA 0.822 62.986 62.300 -0.226 0.000 1.154 227 V CB -0.483 31.253 31.823 -0.145 0.000 0.898 227 V HN 0.810 nan 8.190 nan 0.000 0.473 228 K N -0.195 119.951 120.400 -0.423 0.000 2.464 228 K HA 0.673 4.993 4.320 -0.000 0.000 0.253 228 K C -1.280 174.920 176.600 -0.666 0.000 0.933 228 K CA -0.239 55.725 56.287 -0.538 0.000 0.801 228 K CB 2.643 34.777 32.500 -0.610 0.000 1.271 228 K HN 0.063 nan 8.250 nan 0.000 0.430 229 T N 2.094 116.245 114.554 -0.672 0.000 2.879 229 T HA 0.432 4.782 4.350 -0.000 0.000 0.290 229 T C -1.120 173.218 174.700 -0.602 0.000 0.993 229 T CA -0.613 61.149 62.100 -0.562 0.000 0.975 229 T CB 0.265 68.926 68.868 -0.346 0.000 0.981 229 T HN 0.247 nan 8.240 nan 0.000 0.439 230 F N 2.291 122.079 119.950 -0.271 0.000 2.335 230 F HA 0.320 4.847 4.527 -0.000 0.000 0.365 230 F C 1.324 176.986 175.800 -0.230 0.000 1.122 230 F CA -0.773 56.983 58.000 -0.406 0.000 1.151 230 F CB 0.536 38.902 39.000 -1.056 0.000 1.282 230 F HN 0.338 nan 8.300 nan 0.000 0.513 231 T N 2.268 116.892 114.554 0.117 0.000 2.851 231 T HA 0.518 4.868 4.350 -0.000 0.000 0.298 231 T C 0.695 175.642 174.700 0.411 0.000 0.977 231 T CA 0.254 62.471 62.100 0.195 0.000 1.126 231 T CB 1.263 70.210 68.868 0.132 0.000 0.916 231 T HN 0.913 nan 8.240 nan 0.000 0.529 232 G N 2.328 111.363 108.800 0.393 0.000 3.364 232 G HA2 0.170 4.130 3.960 -0.000 0.000 0.137 232 G HA3 0.170 4.130 3.960 -0.000 0.000 0.137 232 G C -0.666 174.368 174.900 0.224 0.000 1.298 232 G CA -0.571 44.796 45.100 0.445 0.000 1.341 232 G HN 0.677 nan 8.290 nan 0.000 0.718 233 H N 0.765 119.969 119.070 0.222 0.000 2.836 233 H HA 0.473 5.029 4.556 -0.000 0.000 0.368 233 H C 1.211 176.593 175.328 0.090 0.000 1.164 233 H CA 0.002 56.122 56.048 0.120 0.000 1.425 233 H CB 0.884 30.709 29.762 0.106 0.000 1.414 233 H HN 0.148 nan 8.280 nan 0.000 0.614 234 R N 0.522 121.131 120.500 0.182 0.000 2.310 234 R HA 0.077 4.416 4.340 -0.000 0.000 0.202 234 R C -0.365 175.994 176.300 0.099 0.000 0.933 234 R CA 0.506 56.672 56.100 0.110 0.000 1.054 234 R CB 0.236 30.575 30.300 0.064 0.000 0.985 234 R HN 0.679 nan 8.270 nan 0.000 0.489 235 E N -1.406 118.870 120.200 0.127 0.000 2.445 235 E HA 0.055 4.405 4.350 -0.000 0.000 0.273 235 E C -0.968 175.710 176.600 0.130 0.000 0.961 235 E CA -0.986 55.475 56.400 0.103 0.000 0.807 235 E CB 0.562 30.308 29.700 0.076 0.000 1.362 235 E HN -0.108 nan 8.360 nan 0.000 0.453 236 W N 2.184 123.426 121.300 -0.097 0.000 2.674 236 W HA -0.082 4.578 4.660 -0.000 0.000 0.326 236 W C -0.817 175.594 176.519 -0.180 0.000 1.006 236 W CA 0.155 57.420 57.345 -0.133 0.000 1.185 236 W CB -0.101 29.279 29.460 -0.134 0.000 1.107 236 W HN 0.062 nan 8.180 nan 0.000 0.550 237 V N 9.683 129.781 119.914 0.307 0.000 2.394 237 V HA 0.303 4.423 4.120 -0.000 0.000 0.282 237 V C 1.214 177.329 176.094 0.035 0.000 1.031 237 V CA -0.550 61.737 62.300 -0.021 0.000 0.881 237 V CB 1.327 33.102 31.823 -0.080 0.000 0.982 237 V HN 0.576 nan 8.190 nan 0.000 0.451 238 R N 2.969 123.350 120.500 -0.199 0.000 2.206 238 R HA 0.415 4.755 4.340 -0.000 0.000 0.198 238 R C 0.143 176.371 176.300 -0.120 0.000 0.986 238 R CA 0.516 56.461 56.100 -0.259 0.000 1.029 238 R CB 0.565 30.607 30.300 -0.430 0.000 0.966 238 R HN 0.633 nan 8.270 nan 0.000 0.487 239 M N 0.331 119.875 119.600 -0.093 0.000 2.490 239 M HA 0.225 4.705 4.480 -0.000 0.000 0.286 239 M C -1.953 174.341 176.300 -0.010 0.000 1.185 239 M CA -0.742 54.531 55.300 -0.045 0.000 0.912 239 M CB 2.750 35.309 32.600 -0.067 0.000 1.744 239 M HN -0.183 nan 8.290 nan 0.000 0.494 240 V N 0.876 120.811 119.914 0.036 0.000 2.686 240 V HA 0.813 4.933 4.120 -0.000 0.000 0.306 240 V C -1.094 175.079 176.094 0.131 0.000 1.065 240 V CA -0.803 61.540 62.300 0.072 0.000 0.894 240 V CB 1.905 33.768 31.823 0.067 0.000 1.004 240 V HN 0.852 nan 8.190 nan 0.000 0.424 241 R N 3.261 123.892 120.500 0.219 0.000 2.621 241 R HA 0.674 5.013 4.340 -0.000 0.000 0.284 241 R C -3.064 173.496 176.300 0.434 0.000 0.998 241 R CA -2.114 54.195 56.100 0.347 0.000 0.895 241 R CB 2.871 33.439 30.300 0.447 0.000 1.195 241 R HN 0.495 nan 8.270 nan 0.000 0.450 242 P HA 0.178 nan 4.420 nan 0.000 0.276 242 P C -0.732 176.281 177.300 -0.479 0.000 1.261 242 P CA -0.636 62.447 63.100 -0.028 0.000 0.800 242 P CB 0.603 32.294 31.700 -0.015 0.000 1.066 243 N N -0.467 117.809 118.700 -0.707 0.000 2.430 243 N HA 0.053 4.793 4.740 -0.000 0.000 0.292 243 N C 1.104 176.284 175.510 -0.549 0.000 1.051 243 N CA -0.528 51.807 53.050 -1.191 0.000 0.917 243 N CB 0.805 38.628 38.487 -1.107 0.000 1.164 243 N HN 0.276 nan 8.380 nan 0.000 0.484 244 Q N 1.866 121.413 119.800 -0.421 0.000 2.165 244 Q HA -0.340 4.000 4.340 -0.000 0.000 0.215 244 Q C 0.191 176.101 176.000 -0.150 0.000 1.010 244 Q CA 2.224 57.916 55.803 -0.184 0.000 0.896 244 Q CB -0.279 28.407 28.738 -0.088 0.000 0.956 244 Q HN 0.795 nan 8.270 nan 0.000 0.413 245 D N -1.825 118.480 120.400 -0.159 0.000 2.348 245 D HA -0.056 4.584 4.640 -0.000 0.000 0.216 245 D C 1.188 177.432 176.300 -0.093 0.000 0.970 245 D CA 1.138 55.074 54.000 -0.106 0.000 0.889 245 D CB 0.131 40.880 40.800 -0.086 0.000 0.912 245 D HN 0.624 nan 8.370 nan 0.000 0.524 246 G N 0.266 108.990 108.800 -0.126 0.000 2.253 246 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.251 246 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.251 246 G C 1.289 176.157 174.900 -0.053 0.000 0.998 246 G CA 0.911 45.968 45.100 -0.071 0.000 0.621 246 G HN 0.369 nan 8.290 nan 0.000 0.524 247 T N -0.051 114.459 114.554 -0.073 0.000 2.995 247 T HA 0.437 4.787 4.350 -0.000 0.000 0.269 247 T C 1.036 175.721 174.700 -0.025 0.000 1.091 247 T CA 1.152 63.232 62.100 -0.034 0.000 1.128 247 T CB 0.441 69.289 68.868 -0.034 0.000 0.891 247 T HN 0.451 nan 8.240 nan 0.000 0.492 248 L N -0.194 120.978 121.223 -0.086 0.000 2.350 248 L HA 0.693 5.033 4.340 -0.000 0.000 0.260 248 L C -1.445 175.436 176.870 0.019 0.000 1.015 248 L CA -1.396 53.429 54.840 -0.025 0.000 0.821 248 L CB 2.499 44.532 42.059 -0.043 0.000 1.370 248 L HN -0.015 nan 8.230 nan 0.000 0.416 249 I N 1.151 121.834 120.570 0.188 0.000 2.569 249 I HA 0.574 4.744 4.170 -0.000 0.000 0.290 249 I C -0.470 175.907 176.117 0.432 0.000 1.088 249 I CA -0.138 61.307 61.300 0.241 0.000 1.047 249 I CB 2.061 40.038 38.000 -0.039 0.000 1.237 249 I HN 0.550 nan 8.210 nan 0.000 0.421 250 A N 4.737 127.851 122.820 0.489 0.000 2.271 250 A HA 0.791 5.111 4.320 -0.000 0.000 0.317 250 A C -0.297 177.374 177.584 0.144 0.000 1.245 250 A CA -0.347 51.826 52.037 0.227 0.000 0.857 250 A CB 0.983 19.906 19.000 -0.129 0.000 1.175 250 A HN 0.636 nan 8.150 nan 0.000 0.512 251 S N 1.000 116.812 115.700 0.186 0.000 2.718 251 S HA 0.729 5.199 4.470 -0.000 0.000 0.300 251 S C -0.699 173.940 174.600 0.065 0.000 1.117 251 S CA -0.535 57.764 58.200 0.165 0.000 1.002 251 S CB 1.485 64.937 63.200 0.420 0.000 1.092 251 S HN 1.398 nan 8.310 nan 0.000 0.542 252 C N 2.085 121.351 119.300 -0.055 0.000 2.871 252 C HA 0.819 5.279 4.460 -0.000 0.000 0.378 252 C C -0.525 174.312 174.990 -0.254 0.000 1.052 252 C CA 0.194 59.129 59.018 -0.138 0.000 1.250 252 C CB 0.535 28.184 27.740 -0.152 0.000 1.689 252 C HN 1.193 nan 8.230 nan 0.000 0.506 253 S N 3.716 119.269 115.700 -0.244 0.000 2.672 253 S HA 0.465 4.935 4.470 -0.000 0.000 0.271 253 S C 0.081 174.548 174.600 -0.221 0.000 1.171 253 S CA -0.320 57.708 58.200 -0.287 0.000 0.817 253 S CB 1.123 64.068 63.200 -0.425 0.000 1.150 253 S HN 0.644 nan 8.310 nan 0.000 0.478 254 N N 1.319 119.908 118.700 -0.185 0.000 2.457 254 N HA 0.046 4.786 4.740 -0.000 0.000 0.180 254 N C 0.664 176.117 175.510 -0.095 0.000 1.050 254 N CA 1.250 54.204 53.050 -0.160 0.000 0.906 254 N CB -0.220 38.224 38.487 -0.072 0.000 0.968 254 N HN 0.727 nan 8.380 nan 0.000 0.445 255 D N 0.319 120.704 120.400 -0.025 0.000 2.344 255 D HA -0.059 4.580 4.640 -0.000 0.000 0.242 255 D C -0.346 175.946 176.300 -0.013 0.000 1.159 255 D CA 0.079 54.079 54.000 0.001 0.000 0.859 255 D CB -0.378 40.457 40.800 0.058 0.000 0.925 255 D HN 0.132 nan 8.370 nan 0.000 0.510 256 Q N -1.710 118.057 119.800 -0.054 0.000 2.489 256 Q HA -0.145 4.195 4.340 -0.000 0.000 0.259 256 Q C -0.487 175.519 176.000 0.009 0.000 0.934 256 Q CA 1.181 56.957 55.803 -0.046 0.000 1.131 256 Q CB -2.392 26.327 28.738 -0.031 0.000 1.472 256 Q HN 0.291 nan 8.270 nan 0.000 0.560 257 T N -0.365 114.195 114.554 0.010 0.000 2.908 257 T HA 0.674 5.024 4.350 -0.000 0.000 0.290 257 T C -0.835 173.848 174.700 -0.028 0.000 1.034 257 T CA -0.538 61.560 62.100 -0.003 0.000 1.010 257 T CB 1.920 70.798 68.868 0.016 0.000 1.068 257 T HN 0.013 nan 8.240 nan 0.000 0.481 258 V N 4.288 124.091 119.914 -0.185 0.000 2.448 258 V HA 0.537 4.656 4.120 -0.000 0.000 0.295 258 V C -0.127 175.809 176.094 -0.264 0.000 1.025 258 V CA -0.774 61.384 62.300 -0.237 0.000 0.859 258 V CB 1.665 33.198 31.823 -0.484 0.000 0.988 258 V HN 0.699 nan 8.190 nan 0.000 0.431 259 R N 3.292 123.735 120.500 -0.095 0.000 2.460 259 R HA 0.702 5.042 4.340 -0.000 0.000 0.303 259 R C -1.319 174.882 176.300 -0.165 0.000 0.968 259 R CA -0.677 55.273 56.100 -0.250 0.000 0.889 259 R CB 2.344 32.469 30.300 -0.293 0.000 1.123 259 R HN 0.459 nan 8.270 nan 0.000 0.455 260 V N 3.919 123.663 119.914 -0.284 0.000 2.357 260 V HA 0.301 4.420 4.120 -0.000 0.000 0.284 260 V C -0.936 175.069 176.094 -0.148 0.000 1.018 260 V CA -0.669 61.588 62.300 -0.072 0.000 0.841 260 V CB 0.903 32.706 31.823 -0.032 0.000 0.991 260 V HN 0.640 nan 8.190 nan 0.000 0.437 261 W N 3.277 124.534 121.300 -0.070 0.000 2.512 261 W HA 0.617 5.277 4.660 -0.000 0.000 0.335 261 W C -0.175 176.298 176.519 -0.077 0.000 1.088 261 W CA -0.885 56.383 57.345 -0.127 0.000 1.236 261 W CB 1.255 30.501 29.460 -0.357 0.000 1.307 261 W HN 0.235 nan 8.180 nan 0.000 0.567 262 V N 3.878 123.912 119.914 0.200 0.000 2.405 262 V HA -0.074 4.046 4.120 -0.000 0.000 0.264 262 V C 0.956 177.168 176.094 0.196 0.000 1.048 262 V CA -0.030 62.361 62.300 0.152 0.000 0.966 262 V CB 0.657 32.555 31.823 0.125 0.000 1.015 262 V HN 0.716 nan 8.190 nan 0.000 0.477 263 V N 5.387 125.384 119.914 0.138 0.000 2.380 263 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 263 V C 2.281 178.499 176.094 0.206 0.000 1.063 263 V CA 2.838 65.243 62.300 0.175 0.000 1.055 263 V CB -0.138 31.746 31.823 0.102 0.000 0.657 263 V HN 1.003 nan 8.190 nan 0.000 0.455 264 A N -1.401 121.501 122.820 0.136 0.000 1.903 264 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 264 A C 2.189 179.834 177.584 0.101 0.000 1.185 264 A CA 1.768 53.864 52.037 0.097 0.000 0.628 264 A CB -0.551 18.488 19.000 0.065 0.000 0.830 264 A HN 0.534 nan 8.150 nan 0.000 0.446 265 T N 0.402 115.030 114.554 0.122 0.000 3.081 265 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 265 T C 0.769 175.569 174.700 0.167 0.000 1.100 265 T CA 0.637 62.803 62.100 0.110 0.000 1.038 265 T CB -0.002 68.916 68.868 0.083 0.000 0.962 265 T HN 0.726 nan 8.240 nan 0.000 0.516 266 K N 1.267 121.846 120.400 0.298 0.000 3.274 266 K HA -0.292 4.028 4.320 -0.000 0.000 0.305 266 K C -0.075 176.810 176.600 0.475 0.000 1.225 266 K CA 1.442 58.039 56.287 0.516 0.000 0.904 266 K CB -2.408 30.280 32.500 0.314 0.000 1.227 266 K HN 0.752 nan 8.250 nan 0.000 0.453 267 E N 0.985 121.345 120.200 0.266 0.000 2.369 267 E HA 0.346 4.696 4.350 -0.000 0.000 0.255 267 E C 0.137 176.770 176.600 0.054 0.000 1.172 267 E CA -0.344 56.138 56.400 0.136 0.000 0.932 267 E CB 1.029 30.762 29.700 0.054 0.000 1.040 267 E HN 0.446 nan 8.360 nan 0.000 0.454 268 C N 1.372 120.560 119.300 -0.186 0.000 2.346 268 C HA 0.481 4.941 4.460 -0.000 0.000 0.326 268 C C 0.958 175.781 174.990 -0.278 0.000 1.224 268 C CA -1.063 57.721 59.018 -0.389 0.000 1.408 268 C CB 1.213 28.302 27.740 -1.085 0.000 2.089 268 C HN 0.803 nan 8.230 nan 0.000 0.456 269 K N 1.669 121.960 120.400 -0.183 0.000 2.147 269 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 269 K C 0.882 177.387 176.600 -0.158 0.000 1.049 269 K CA 1.556 57.768 56.287 -0.125 0.000 0.936 269 K CB 0.077 32.537 32.500 -0.066 0.000 0.722 269 K HN 0.984 nan 8.250 nan 0.000 0.446 270 A N 0.617 123.303 122.820 -0.224 0.000 2.515 270 A HA 0.448 4.768 4.320 -0.000 0.000 0.298 270 A C -1.422 175.970 177.584 -0.320 0.000 1.059 270 A CA -0.607 51.292 52.037 -0.229 0.000 0.698 270 A CB 1.725 20.615 19.000 -0.183 0.000 1.289 270 A HN 0.075 nan 8.150 nan 0.000 0.404 271 E N 1.715 121.748 120.200 -0.277 0.000 2.220 271 E HA 0.488 4.838 4.350 -0.000 0.000 0.256 271 E C -1.475 174.969 176.600 -0.260 0.000 0.881 271 E CA -0.363 55.860 56.400 -0.295 0.000 0.766 271 E CB 1.021 30.568 29.700 -0.254 0.000 1.187 271 E HN 0.617 nan 8.360 nan 0.000 0.419 272 L N 4.759 125.750 121.223 -0.387 0.000 2.261 272 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 272 L C 1.447 178.149 176.870 -0.281 0.000 1.059 272 L CA -0.370 54.159 54.840 -0.520 0.000 0.816 272 L CB 0.822 42.001 42.059 -1.466 0.000 1.191 272 L HN 0.445 nan 8.230 nan 0.000 0.431 273 R N 1.078 121.568 120.500 -0.016 0.000 2.175 273 R HA 0.055 4.395 4.340 -0.000 0.000 0.202 273 R C 0.522 176.900 176.300 0.131 0.000 1.018 273 R CA 0.244 56.367 56.100 0.038 0.000 1.029 273 R CB 0.435 30.746 30.300 0.018 0.000 0.959 273 R HN 0.603 nan 8.270 nan 0.000 0.480 274 E N 1.393 121.732 120.200 0.230 0.000 2.379 274 E HA -0.011 4.339 4.350 -0.000 0.000 0.209 274 E C -0.402 176.248 176.600 0.084 0.000 1.284 274 E CA 0.314 56.792 56.400 0.131 0.000 1.333 274 E CB -0.135 29.601 29.700 0.061 0.000 1.307 274 E HN 0.227 nan 8.360 nan 0.000 0.441 275 H N 0.412 119.567 119.070 0.141 0.000 2.472 275 H HA 0.286 4.842 4.556 -0.000 0.000 0.335 275 H C 1.152 176.507 175.328 0.045 0.000 1.136 275 H CA -0.239 55.864 56.048 0.093 0.000 1.264 275 H CB 1.098 30.914 29.762 0.089 0.000 1.486 275 H HN 0.055 nan 8.280 nan 0.000 0.517 276 R N 0.603 121.244 120.500 0.236 0.000 2.254 276 R HA 0.062 4.402 4.340 -0.000 0.000 0.195 276 R C 0.280 176.641 176.300 0.101 0.000 0.957 276 R CA 0.304 56.483 56.100 0.131 0.000 1.024 276 R CB 0.637 31.011 30.300 0.122 0.000 0.952 276 R HN 0.505 nan 8.270 nan 0.000 0.484 277 H N -0.944 118.113 119.070 -0.022 0.000 2.990 277 H HA 0.176 4.731 4.556 -0.000 0.000 0.336 277 H C -0.770 174.418 175.328 -0.234 0.000 1.306 277 H CA -0.781 55.193 56.048 -0.123 0.000 1.118 277 H CB 1.772 31.450 29.762 -0.139 0.000 1.856 277 H HN -0.298 nan 8.280 nan 0.000 0.538 278 V N 2.419 122.292 119.914 -0.068 0.000 2.726 278 V HA -0.090 4.030 4.120 -0.000 0.000 0.304 278 V C 0.296 176.180 176.094 -0.350 0.000 1.115 278 V CA 0.390 62.551 62.300 -0.231 0.000 1.264 278 V CB 0.079 31.722 31.823 -0.300 0.000 0.867 278 V HN 0.324 nan 8.190 nan 0.000 0.498 279 V N 4.659 124.360 119.914 -0.355 0.000 2.407 279 V HA 0.298 4.418 4.120 -0.000 0.000 0.278 279 V C 0.772 176.655 176.094 -0.351 0.000 1.037 279 V CA -0.279 61.784 62.300 -0.394 0.000 0.900 279 V CB 1.232 32.867 31.823 -0.314 0.000 0.983 279 V HN 0.986 nan 8.190 nan 0.000 0.459 280 E N 1.437 121.439 120.200 -0.330 0.000 2.511 280 E HA 0.233 4.583 4.350 -0.000 0.000 0.209 280 E C -0.340 176.133 176.600 -0.212 0.000 0.986 280 E CA 0.141 56.363 56.400 -0.296 0.000 0.974 280 E CB 0.716 30.238 29.700 -0.297 0.000 1.030 280 E HN 0.877 nan 8.360 nan 0.000 0.490 281 C N 0.444 119.632 119.300 -0.186 0.000 2.888 281 C HA 0.683 5.143 4.460 -0.000 0.000 0.308 281 C C -0.879 174.030 174.990 -0.135 0.000 1.213 281 C CA -1.168 57.765 59.018 -0.141 0.000 1.461 281 C CB 0.735 28.397 27.740 -0.131 0.000 1.934 281 C HN 0.250 nan 8.230 nan 0.000 0.474 282 I N -0.012 120.484 120.570 -0.122 0.000 2.722 282 I HA 0.750 4.920 4.170 -0.000 0.000 0.292 282 I C -0.429 175.610 176.117 -0.130 0.000 1.267 282 I CA -0.259 60.945 61.300 -0.161 0.000 1.036 282 I CB 1.840 39.702 38.000 -0.229 0.000 1.281 282 I HN 0.481 nan 8.210 nan 0.000 0.423 283 S N 2.614 118.210 115.700 -0.173 0.000 2.549 283 S HA 0.643 5.113 4.470 -0.000 0.000 0.280 283 S C -1.643 172.910 174.600 -0.079 0.000 1.109 283 S CA -0.554 57.608 58.200 -0.063 0.000 0.905 283 S CB 1.205 64.373 63.200 -0.054 0.000 1.081 283 S HN 0.532 nan 8.310 nan 0.000 0.477 284 W N 1.740 123.109 121.300 0.114 0.000 2.381 284 W HA 0.675 5.335 4.660 -0.000 0.000 0.329 284 W C 0.375 177.091 176.519 0.330 0.000 1.157 284 W CA -0.595 56.864 57.345 0.190 0.000 1.240 284 W CB 0.546 30.099 29.460 0.154 0.000 1.199 284 W HN 0.709 nan 8.180 nan 0.000 0.579 285 A N 4.241 127.464 122.820 0.671 0.000 2.401 285 A HA 0.528 4.848 4.320 -0.000 0.000 0.259 285 A C -1.877 175.949 177.584 0.404 0.000 1.103 285 A CA -0.838 51.586 52.037 0.646 0.000 0.789 285 A CB -0.211 19.131 19.000 0.570 0.000 1.035 285 A HN 0.501 nan 8.150 nan 0.000 0.491 286 P HA 0.179 nan 4.420 nan 0.000 0.318 286 P C -0.143 177.212 177.300 0.092 0.000 1.387 286 P CA -0.372 62.827 63.100 0.165 0.000 0.865 286 P CB 0.097 31.886 31.700 0.148 0.000 2.164 287 E N 0.994 121.220 120.200 0.045 0.000 1.972 287 E HA 0.124 4.474 4.350 -0.000 0.000 0.292 287 E C -0.499 176.088 176.600 -0.021 0.000 1.193 287 E CA 0.070 56.476 56.400 0.011 0.000 1.228 287 E CB -1.138 28.556 29.700 -0.010 0.000 1.167 287 E HN 0.366 nan 8.360 nan 0.000 0.479 288 S N 0.741 116.457 115.700 0.026 0.000 2.762 288 S HA 0.052 4.522 4.470 -0.000 0.000 0.217 288 S C 0.425 175.130 174.600 0.175 0.000 0.752 288 S CA -0.356 57.912 58.200 0.113 0.000 1.029 288 S CB -0.568 62.641 63.200 0.015 0.000 1.502 288 S HN 0.110 nan 8.310 nan 0.000 0.510 289 S N 1.446 117.211 115.700 0.108 0.000 2.603 289 S HA 0.046 4.516 4.470 -0.000 0.000 0.229 289 S C 1.273 175.881 174.600 0.013 0.000 0.972 289 S CA 0.571 58.795 58.200 0.040 0.000 0.935 289 S CB -0.896 62.374 63.200 0.117 0.000 0.769 289 S HN 0.868 nan 8.310 nan 0.000 0.536 290 Y N 1.846 122.072 120.300 -0.123 0.000 2.333 290 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 290 Y C 2.235 178.021 175.900 -0.189 0.000 1.144 290 Y CA 0.927 58.946 58.100 -0.135 0.000 1.228 290 Y CB -0.860 37.523 38.460 -0.129 0.000 0.985 290 Y HN 0.335 nan 8.280 nan 0.000 0.542 291 S N 0.205 115.420 115.700 -0.809 0.000 2.428 291 S HA -0.371 4.099 4.470 -0.000 0.000 0.240 291 S C 2.199 176.447 174.600 -0.587 0.000 1.036 291 S CA 1.511 59.163 58.200 -0.914 0.000 1.009 291 S CB -1.258 61.659 63.200 -0.472 0.000 0.803 291 S HN 0.718 nan 8.310 nan 0.000 0.486 292 S N 2.148 117.591 115.700 -0.427 0.000 2.425 292 S HA -0.297 4.173 4.470 -0.000 0.000 0.256 292 S C 1.625 176.075 174.600 -0.249 0.000 1.101 292 S CA 2.230 60.263 58.200 -0.279 0.000 1.188 292 S CB -1.125 61.977 63.200 -0.164 0.000 1.085 292 S HN 0.719 nan 8.310 nan 0.000 0.439 293 I N 1.026 121.432 120.570 -0.272 0.000 2.346 293 I HA -0.382 3.787 4.170 -0.000 0.000 0.240 293 I C 2.496 178.491 176.117 -0.203 0.000 0.970 293 I CA 2.138 63.301 61.300 -0.228 0.000 1.269 293 I CB -0.924 36.913 38.000 -0.272 0.000 0.971 293 I HN 0.321 nan 8.210 nan 0.000 0.412 294 S N -1.227 114.315 115.700 -0.264 0.000 2.399 294 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 294 S C 1.033 175.559 174.600 -0.123 0.000 1.022 294 S CA 1.130 59.213 58.200 -0.196 0.000 0.983 294 S CB -0.134 62.925 63.200 -0.235 0.000 0.803 294 S HN 0.449 nan 8.310 nan 0.000 0.480 295 E N -0.579 119.549 120.200 -0.120 0.000 2.908 295 E HA 0.453 4.803 4.350 -0.000 0.000 0.291 295 E C -0.734 175.830 176.600 -0.060 0.000 1.154 295 E CA -0.059 56.297 56.400 -0.072 0.000 0.784 295 E CB 1.136 30.805 29.700 -0.052 0.000 1.500 295 E HN 0.245 nan 8.360 nan 0.000 0.382 296 A N 1.726 124.513 122.820 -0.056 0.000 2.469 296 A HA 0.236 4.556 4.320 -0.000 0.000 0.245 296 A C 0.938 178.512 177.584 -0.017 0.000 1.221 296 A CA 0.134 52.147 52.037 -0.040 0.000 0.946 296 A CB 0.459 19.424 19.000 -0.059 0.000 1.049 296 A HN 0.336 nan 8.150 nan 0.000 0.529 297 T N -1.472 113.073 114.554 -0.016 0.000 2.914 297 T HA 0.613 4.963 4.350 -0.000 0.000 0.313 297 T C 1.351 176.052 174.700 0.002 0.000 1.137 297 T CA 0.433 62.528 62.100 -0.008 0.000 0.946 297 T CB 0.760 69.621 68.868 -0.013 0.000 1.558 297 T HN 1.248 nan 8.240 nan 0.000 0.565 298 G N -0.371 108.430 108.800 0.002 0.000 1.819 298 G HA2 0.130 4.090 3.960 -0.000 0.000 0.217 298 G HA3 0.130 4.090 3.960 -0.000 0.000 0.217 298 G C -0.135 174.769 174.900 0.005 0.000 1.982 298 G CA 0.203 45.306 45.100 0.006 0.000 1.468 298 G HN 1.032 nan 8.290 nan 0.000 0.474 299 S N 0.004 115.709 115.700 0.009 0.000 2.608 299 S HA 0.674 5.143 4.470 -0.000 0.000 0.285 299 S C 0.048 174.654 174.600 0.010 0.000 1.108 299 S CA 1.293 59.497 58.200 0.007 0.000 0.858 299 S CB 0.722 63.925 63.200 0.005 0.000 1.077 299 S HN 2.458 nan 8.310 nan 0.000 0.450 309 P HA 0.832 nan 4.420 nan 0.000 0.290 309 P C -1.612 175.369 177.300 -0.530 0.000 1.283 309 P CA -0.719 62.322 63.100 -0.099 0.000 0.869 309 P CB 1.506 33.257 31.700 0.084 0.000 1.100 310 F N 0.951 121.088 119.950 0.311 0.000 2.581 310 F HA 0.535 5.062 4.527 -0.000 0.000 0.311 310 F C 0.046 175.964 175.800 0.196 0.000 1.113 310 F CA -0.853 57.297 58.000 0.250 0.000 0.935 310 F CB 2.045 41.195 39.000 0.250 0.000 1.232 310 F HN 0.206 nan 8.300 nan 0.000 0.445 311 L N 1.907 123.266 121.223 0.228 0.000 2.393 311 L HA 0.892 5.232 4.340 -0.000 0.000 0.260 311 L C -1.838 175.109 176.870 0.128 0.000 1.002 311 L CA -1.193 53.636 54.840 -0.018 0.000 0.818 311 L CB 2.690 44.440 42.059 -0.515 0.000 1.369 311 L HN 0.626 nan 8.230 nan 0.000 0.412 312 L N 1.635 122.824 121.223 -0.056 0.000 2.384 312 L HA 0.465 4.805 4.340 -0.000 0.000 0.261 312 L C 0.052 176.886 176.870 -0.060 0.000 1.024 312 L CA -0.606 54.181 54.840 -0.089 0.000 0.899 312 L CB 1.275 43.099 42.059 -0.392 0.000 1.243 312 L HN 0.687 nan 8.230 nan 0.000 0.449 313 S N 0.629 116.416 115.700 0.144 0.000 2.481 313 S HA 0.556 5.026 4.470 -0.000 0.000 0.276 313 S C 0.579 175.216 174.600 0.062 0.000 1.247 313 S CA -0.416 57.867 58.200 0.137 0.000 1.053 313 S CB 1.155 64.596 63.200 0.402 0.000 0.925 313 S HN 0.671 nan 8.310 nan 0.000 0.491 314 G N 1.279 110.031 108.800 -0.080 0.000 2.400 314 G HA2 0.551 4.511 3.960 -0.000 0.000 0.301 314 G HA3 0.551 4.511 3.960 -0.000 0.000 0.301 314 G C -0.419 174.360 174.900 -0.203 0.000 1.154 314 G CA -0.567 44.456 45.100 -0.128 0.000 0.852 314 G HN 0.786 nan 8.290 nan 0.000 0.511 315 S N -0.237 115.344 115.700 -0.199 0.000 2.776 315 S HA 0.434 4.904 4.470 -0.000 0.000 0.292 315 S C 1.099 175.553 174.600 -0.242 0.000 1.187 315 S CA -0.743 57.270 58.200 -0.313 0.000 0.834 315 S CB 1.296 64.188 63.200 -0.515 0.000 1.199 315 S HN 0.533 nan 8.310 nan 0.000 0.514 316 R N 0.445 120.725 120.500 -0.366 0.000 2.210 316 R HA 0.109 4.449 4.340 -0.000 0.000 0.203 316 R C 0.471 176.699 176.300 -0.121 0.000 1.010 316 R CA 0.733 56.580 56.100 -0.422 0.000 1.008 316 R CB -0.225 29.416 30.300 -1.098 0.000 0.923 316 R HN 0.556 nan 8.270 nan 0.000 0.469 317 D N 1.488 121.849 120.400 -0.064 0.000 2.389 317 D HA -0.137 4.502 4.640 -0.000 0.000 0.221 317 D C 0.422 176.759 176.300 0.062 0.000 0.974 317 D CA 0.905 54.934 54.000 0.048 0.000 0.923 317 D CB 0.084 40.966 40.800 0.136 0.000 0.892 317 D HN 0.124 nan 8.370 nan 0.000 0.518 318 K N -1.507 118.921 120.400 0.048 0.000 3.547 318 K HA -0.162 4.158 4.320 -0.000 0.000 0.309 318 K C 0.187 176.825 176.600 0.064 0.000 1.324 318 K CA 1.402 57.734 56.287 0.076 0.000 0.988 318 K CB -2.425 30.142 32.500 0.112 0.000 1.261 318 K HN 0.324 nan 8.250 nan 0.000 0.444 319 T N -0.552 114.035 114.554 0.054 0.000 2.801 319 T HA 0.645 4.995 4.350 -0.000 0.000 0.306 319 T C 0.101 174.801 174.700 -0.001 0.000 1.020 319 T CA -0.908 61.209 62.100 0.028 0.000 0.948 319 T CB 0.438 69.339 68.868 0.055 0.000 0.962 319 T HN 0.148 nan 8.240 nan 0.000 0.465 320 I N 3.996 124.456 120.570 -0.183 0.000 2.278 320 I HA 0.180 4.349 4.170 -0.000 0.000 0.300 320 I C 1.010 176.993 176.117 -0.223 0.000 1.174 320 I CA -0.159 60.998 61.300 -0.240 0.000 1.347 320 I CB -0.330 37.376 38.000 -0.491 0.000 1.473 320 I HN 0.513 nan 8.210 nan 0.000 0.595 321 K N 5.073 125.404 120.400 -0.115 0.000 2.234 321 K HA 0.392 4.712 4.320 -0.000 0.000 0.251 321 K C -0.073 176.356 176.600 -0.285 0.000 1.011 321 K CA -0.146 55.976 56.287 -0.274 0.000 0.889 321 K CB 0.648 32.891 32.500 -0.429 0.000 1.011 321 K HN 0.442 nan 8.250 nan 0.000 0.505 322 M N 0.715 120.025 119.600 -0.483 0.000 2.518 322 M HA 0.321 4.801 4.480 -0.000 0.000 0.300 322 M C -1.937 174.062 176.300 -0.501 0.000 1.175 322 M CA -0.532 54.596 55.300 -0.287 0.000 0.890 322 M CB 1.815 34.349 32.600 -0.110 0.000 1.710 322 M HN 0.578 nan 8.290 nan 0.000 0.453 323 W N 1.438 122.793 121.300 0.092 0.000 2.900 323 W HA 0.349 5.009 4.660 -0.000 0.000 0.336 323 W C -0.887 175.728 176.519 0.160 0.000 1.064 323 W CA -0.551 56.835 57.345 0.069 0.000 1.237 323 W CB 1.160 30.584 29.460 -0.059 0.000 1.391 323 W HN 0.516 nan 8.180 nan 0.000 0.468 324 D N 1.132 121.718 120.400 0.310 0.000 2.349 324 D HA 0.331 4.971 4.640 -0.000 0.000 0.232 324 D C 0.502 176.761 176.300 -0.068 0.000 1.071 324 D CA -0.689 53.236 54.000 -0.124 0.000 0.832 324 D CB 1.741 42.615 40.800 0.124 0.000 1.086 324 D HN 0.209 nan 8.370 nan 0.000 0.504 325 V N 1.495 121.295 119.914 -0.190 0.000 3.174 325 V HA -0.037 4.082 4.120 -0.000 0.000 0.254 325 V C 1.928 177.973 176.094 -0.082 0.000 1.120 325 V CA 0.876 63.121 62.300 -0.090 0.000 1.114 325 V CB -0.753 31.014 31.823 -0.093 0.000 0.756 325 V HN 0.570 nan 8.190 nan 0.000 0.467 326 S N 2.728 118.358 115.700 -0.118 0.000 2.365 326 S HA -0.263 4.206 4.470 -0.000 0.000 0.225 326 S C 2.023 176.602 174.600 -0.034 0.000 1.039 326 S CA 2.371 60.530 58.200 -0.068 0.000 1.033 326 S CB -1.012 62.148 63.200 -0.068 0.000 0.887 326 S HN 0.862 nan 8.310 nan 0.000 0.447 327 T N -2.597 111.946 114.554 -0.019 0.000 3.033 327 T HA 0.486 4.836 4.350 -0.000 0.000 0.248 327 T C 1.683 176.394 174.700 0.018 0.000 1.040 327 T CA 0.828 62.932 62.100 0.007 0.000 1.133 327 T CB -0.258 68.626 68.868 0.027 0.000 0.895 327 T HN 1.014 nan 8.240 nan 0.000 0.465 328 G N 1.663 110.488 108.800 0.041 0.000 2.141 328 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.231 328 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.231 328 G C 0.054 175.041 174.900 0.144 0.000 0.984 328 G CA 0.137 45.282 45.100 0.076 0.000 0.660 328 G HN 0.451 nan 8.290 nan 0.000 0.525 329 M N -0.090 119.581 119.600 0.119 0.000 2.267 329 M HA 0.543 5.023 4.480 -0.000 0.000 0.303 329 M C 1.113 177.431 176.300 0.030 0.000 1.164 329 M CA -1.190 54.153 55.300 0.073 0.000 1.060 329 M CB 0.556 33.173 32.600 0.029 0.000 1.455 329 M HN 0.240 nan 8.290 nan 0.000 0.483 330 C N 1.934 121.134 119.300 -0.166 0.000 2.466 330 C HA 0.494 4.954 4.460 -0.000 0.000 0.379 330 C C 1.475 176.308 174.990 -0.262 0.000 1.251 330 C CA -0.610 58.126 59.018 -0.470 0.000 2.263 330 C CB -0.199 27.189 27.740 -0.587 0.000 2.511 330 C HN 0.779 nan 8.230 nan 0.000 0.573 331 L N 3.109 124.160 121.223 -0.286 0.000 2.415 331 L HA 0.329 4.668 4.340 -0.000 0.000 0.194 331 L C 0.706 177.485 176.870 -0.151 0.000 1.256 331 L CA 0.181 54.943 54.840 -0.130 0.000 1.974 331 L CB -0.895 41.143 42.059 -0.035 0.000 1.753 331 L HN 0.585 nan 8.230 nan 0.000 0.948 332 M N 0.203 119.725 119.600 -0.130 0.000 2.314 332 M HA 0.241 4.720 4.480 -0.000 0.000 0.342 332 M C -0.723 175.462 176.300 -0.191 0.000 1.171 332 M CA 0.039 55.278 55.300 -0.102 0.000 1.098 332 M CB 1.078 33.678 32.600 0.001 0.000 1.559 332 M HN 0.163 nan 8.290 nan 0.000 0.459 333 T N 4.182 118.647 114.554 -0.147 0.000 3.253 333 T HA 0.458 4.808 4.350 -0.000 0.000 0.391 333 T C 0.004 174.675 174.700 -0.048 0.000 1.527 333 T CA -0.710 61.301 62.100 -0.148 0.000 1.268 333 T CB -0.432 68.342 68.868 -0.157 0.000 1.126 333 T HN 0.503 nan 8.240 nan 0.000 0.620 334 L N 1.640 122.846 121.223 -0.029 0.000 2.660 334 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 334 L C 0.677 177.641 176.870 0.157 0.000 1.194 334 L CA -0.457 54.471 54.840 0.147 0.000 0.945 334 L CB -0.376 41.741 42.059 0.096 0.000 1.212 334 L HN 0.191 nan 8.230 nan 0.000 0.490 335 V N 3.448 123.498 119.914 0.226 0.000 2.508 335 V HA 0.562 4.682 4.120 -0.000 0.000 0.281 335 V C 0.806 177.073 176.094 0.287 0.000 1.041 335 V CA 0.375 62.777 62.300 0.171 0.000 1.016 335 V CB 1.214 33.087 31.823 0.083 0.000 0.984 335 V HN 0.910 nan 8.190 nan 0.000 0.478 336 G N 4.259 113.201 108.800 0.238 0.000 2.707 336 G HA2 0.462 4.422 3.960 -0.000 0.000 0.299 336 G HA3 0.462 4.422 3.960 -0.000 0.000 0.299 336 G C 0.133 175.181 174.900 0.247 0.000 1.442 336 G CA -0.362 44.956 45.100 0.364 0.000 1.009 336 G HN 0.895 nan 8.290 nan 0.000 0.515 337 H N 2.119 121.305 119.070 0.194 0.000 1.457 337 H HA -0.276 4.280 4.556 -0.000 0.000 0.090 337 H C 0.459 175.831 175.328 0.072 0.000 0.945 337 H CA 2.279 58.392 56.048 0.108 0.000 1.900 337 H CB -0.023 29.802 29.762 0.107 0.000 2.257 337 H HN 0.556 nan 8.280 nan 0.000 0.961 338 D N -0.518 120.008 120.400 0.209 0.000 2.331 338 D HA 0.252 4.892 4.640 -0.000 0.000 0.300 338 D C 0.176 176.500 176.300 0.041 0.000 1.090 338 D CA 0.094 54.151 54.000 0.095 0.000 0.905 338 D CB 0.953 41.797 40.800 0.072 0.000 1.600 338 D HN 0.283 nan 8.370 nan 0.000 0.511 339 N N -1.285 117.429 118.700 0.024 0.000 2.902 339 N HA 0.212 4.952 4.740 -0.000 0.000 0.268 339 N C -1.507 174.030 175.510 0.045 0.000 1.450 339 N CA -0.847 52.178 53.050 -0.041 0.000 0.819 339 N CB 1.077 39.411 38.487 -0.255 0.000 1.540 339 N HN -0.160 nan 8.380 nan 0.000 0.545 340 W N 1.591 122.751 121.300 -0.233 0.000 2.561 340 W HA -0.007 4.653 4.660 -0.000 0.000 0.343 340 W C -0.124 176.272 176.519 -0.206 0.000 1.190 340 W CA -0.687 56.512 57.345 -0.243 0.000 1.232 340 W CB -1.034 28.245 29.460 -0.302 0.000 1.195 340 W HN 0.034 nan 8.180 nan 0.000 0.571 341 V N 6.705 126.642 119.914 0.037 0.000 2.540 341 V HA -0.043 4.077 4.120 -0.000 0.000 0.297 341 V C 1.533 177.596 176.094 -0.052 0.000 1.024 341 V CA 0.205 62.488 62.300 -0.029 0.000 1.105 341 V CB 0.867 32.648 31.823 -0.071 0.000 0.938 341 V HN 0.445 nan 8.190 nan 0.000 0.482 342 R N 2.940 123.415 120.500 -0.041 0.000 2.225 342 R HA 0.286 4.626 4.340 -0.000 0.000 0.194 342 R C 0.632 176.902 176.300 -0.049 0.000 0.957 342 R CA 0.759 56.836 56.100 -0.037 0.000 1.042 342 R CB 0.961 31.260 30.300 -0.002 0.000 1.004 342 R HN 0.803 nan 8.270 nan 0.000 0.509 343 G N -0.165 108.604 108.800 -0.053 0.000 2.742 343 G HA2 0.457 4.417 3.960 -0.000 0.000 0.296 343 G HA3 0.457 4.417 3.960 -0.000 0.000 0.296 343 G C -1.602 173.251 174.900 -0.078 0.000 1.436 343 G CA -0.365 44.703 45.100 -0.053 0.000 0.928 343 G HN -0.099 nan 8.290 nan 0.000 0.520 344 V N 2.833 122.690 119.914 -0.096 0.000 2.448 344 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 344 V C -0.026 176.000 176.094 -0.114 0.000 1.025 344 V CA -0.837 61.370 62.300 -0.156 0.000 0.859 344 V CB 1.406 33.092 31.823 -0.227 0.000 0.988 344 V HN 0.638 nan 8.190 nan 0.000 0.431 345 L N 3.867 125.035 121.223 -0.091 0.000 2.397 345 L HA 0.700 5.040 4.340 -0.000 0.000 0.266 345 L C -0.832 176.009 176.870 -0.049 0.000 1.040 345 L CA -0.522 54.330 54.840 0.019 0.000 0.800 345 L CB 1.986 44.132 42.059 0.146 0.000 1.324 345 L HN 0.529 nan 8.230 nan 0.000 0.469 346 F N -1.099 118.929 119.950 0.130 0.000 2.608 346 F HA 0.240 4.767 4.527 -0.000 0.000 0.309 346 F C 0.097 176.026 175.800 0.214 0.000 1.103 346 F CA -0.883 57.200 58.000 0.139 0.000 0.954 346 F CB 2.252 41.322 39.000 0.117 0.000 1.267 346 F HN 0.524 nan 8.300 nan 0.000 0.444 347 H N 0.466 119.732 119.070 0.327 0.000 2.344 347 H HA 0.244 4.800 4.556 -0.000 0.000 0.333 347 H C 0.810 176.252 175.328 0.190 0.000 1.607 347 H CA 0.291 56.450 56.048 0.185 0.000 1.455 347 H CB 1.093 30.949 29.762 0.156 0.000 1.716 347 H HN 0.449 nan 8.280 nan 0.000 0.646 348 S N -0.979 114.205 115.700 -0.860 0.000 2.561 348 S HA 0.159 4.629 4.470 -0.000 0.000 0.225 348 S C 0.749 175.185 174.600 -0.273 0.000 0.977 348 S CA 0.445 58.369 58.200 -0.461 0.000 0.926 348 S CB -0.261 62.745 63.200 -0.323 0.000 0.769 348 S HN 0.744 nan 8.310 nan 0.000 0.533 349 G N -0.128 108.584 108.800 -0.148 0.000 2.642 349 G HA2 0.511 4.471 3.960 -0.000 0.000 0.291 349 G HA3 0.511 4.471 3.960 -0.000 0.000 0.291 349 G C 0.481 175.360 174.900 -0.034 0.000 1.345 349 G CA -0.247 44.837 45.100 -0.027 0.000 1.043 349 G HN 0.241 nan 8.290 nan 0.000 0.528 350 G N -1.244 107.504 108.800 -0.087 0.000 3.523 350 G HA2 0.236 4.196 3.960 -0.000 0.000 0.270 350 G HA3 0.236 4.196 3.960 -0.000 0.000 0.270 350 G C 0.986 175.992 174.900 0.176 0.000 1.134 350 G CA 0.024 45.155 45.100 0.051 0.000 0.825 350 G HN 0.580 nan 8.290 nan 0.000 0.534 351 K N -0.208 120.170 120.400 -0.036 0.000 2.078 351 K HA 0.261 4.581 4.320 -0.000 0.000 0.203 351 K C -0.240 176.104 176.600 -0.427 0.000 1.043 351 K CA 0.490 56.489 56.287 -0.480 0.000 0.960 351 K CB 0.216 32.081 32.500 -1.058 0.000 0.761 351 K HN 0.257 nan 8.250 nan 0.000 0.448 352 F N 0.997 121.193 119.950 0.410 0.000 2.539 352 F HA 0.410 4.937 4.527 -0.000 0.000 0.318 352 F C -0.238 175.776 175.800 0.358 0.000 1.135 352 F CA -1.274 56.938 58.000 0.354 0.000 0.915 352 F CB 1.300 40.411 39.000 0.185 0.000 1.176 352 F HN -0.186 nan 8.300 nan 0.000 0.440 353 I N 4.241 125.073 120.570 0.437 0.000 2.496 353 I HA 0.129 4.299 4.170 -0.000 0.000 0.285 353 I C -0.377 175.895 176.117 0.258 0.000 1.080 353 I CA 0.006 61.420 61.300 0.190 0.000 1.404 353 I CB 0.548 38.481 38.000 -0.111 0.000 1.403 353 I HN 0.408 nan 8.210 nan 0.000 0.539 354 L N 5.916 127.237 121.223 0.163 0.000 2.322 354 L HA 0.528 4.867 4.340 -0.000 0.000 0.279 354 L C -0.028 176.879 176.870 0.061 0.000 1.036 354 L CA -0.263 54.663 54.840 0.143 0.000 0.807 354 L CB 1.752 43.888 42.059 0.128 0.000 1.226 354 L HN 0.628 nan 8.230 nan 0.000 0.433 355 S N 2.159 117.905 115.700 0.077 0.000 2.546 355 S HA 0.570 5.040 4.470 -0.000 0.000 0.272 355 S C -0.656 173.949 174.600 0.008 0.000 1.140 355 S CA -0.800 57.401 58.200 0.001 0.000 0.920 355 S CB 1.397 64.530 63.200 -0.111 0.000 1.083 355 S HN 0.756 nan 8.310 nan 0.000 0.476 356 C N 2.456 121.746 119.300 -0.017 0.000 2.399 356 C HA 1.089 5.549 4.460 -0.000 0.000 0.348 356 C C 0.697 175.677 174.990 -0.016 0.000 1.183 356 C CA 0.192 59.203 59.018 -0.013 0.000 2.023 356 C CB 0.223 27.963 27.740 -0.001 0.000 2.361 356 C HN 1.497 nan 8.230 nan 0.000 0.521 357 A N 1.125 123.941 122.820 -0.006 0.000 3.201 357 A HA 0.678 4.998 4.320 -0.000 0.000 0.303 357 A C -0.071 177.493 177.584 -0.033 0.000 1.173 357 A CA 0.006 52.034 52.037 -0.015 0.000 0.621 357 A CB -0.116 18.882 19.000 -0.004 0.000 1.468 357 A HN 0.643 nan 8.150 nan 0.000 0.632 358 D N 0.208 120.540 120.400 -0.113 0.000 2.367 358 D HA 0.112 4.752 4.640 -0.000 0.000 0.207 358 D C -0.041 176.232 176.300 -0.045 0.000 1.034 358 D CA 1.019 54.856 54.000 -0.271 0.000 0.861 358 D CB -0.074 40.271 40.800 -0.757 0.000 0.943 358 D HN 0.612 nan 8.370 nan 0.000 0.515 359 D N 0.972 121.363 120.400 -0.015 0.000 2.948 359 D HA -0.036 4.604 4.640 -0.000 0.000 0.241 359 D C 0.579 176.911 176.300 0.053 0.000 1.198 359 D CA -0.016 53.999 54.000 0.026 0.000 0.926 359 D CB -0.639 40.174 40.800 0.021 0.000 1.151 359 D HN 0.171 nan 8.370 nan 0.000 0.441 360 K N -2.370 118.110 120.400 0.133 0.000 3.086 360 K HA -0.291 4.029 4.320 -0.000 0.000 0.288 360 K C -0.736 175.916 176.600 0.087 0.000 1.127 360 K CA 1.381 57.756 56.287 0.146 0.000 0.854 360 K CB -2.532 30.038 32.500 0.117 0.000 1.213 360 K HN 0.280 nan 8.250 nan 0.000 0.456 361 T N 1.046 115.617 114.554 0.027 0.000 2.856 361 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 361 T C -1.153 173.499 174.700 -0.079 0.000 1.008 361 T CA -0.860 61.211 62.100 -0.048 0.000 0.997 361 T CB 1.342 70.137 68.868 -0.121 0.000 0.992 361 T HN 0.248 nan 8.240 nan 0.000 0.454 362 L N 5.565 126.707 121.223 -0.135 0.000 2.282 362 L HA 0.455 4.795 4.340 -0.000 0.000 0.287 362 L C -0.085 176.711 176.870 -0.123 0.000 1.075 362 L CA -0.353 54.386 54.840 -0.168 0.000 0.839 362 L CB -0.215 41.635 42.059 -0.349 0.000 1.219 362 L HN 0.599 nan 8.230 nan 0.000 0.434 363 R N 4.182 124.660 120.500 -0.035 0.000 2.288 363 R HA 0.645 4.985 4.340 -0.000 0.000 0.326 363 R C -0.987 175.479 176.300 0.278 0.000 0.959 363 R CA -0.734 55.398 56.100 0.053 0.000 0.834 363 R CB 1.034 31.344 30.300 0.018 0.000 1.157 363 R HN 0.247 nan 8.270 nan 0.000 0.470 364 V N 3.271 123.238 119.914 0.087 0.000 2.439 364 V HA 0.372 4.492 4.120 -0.000 0.000 0.282 364 V C -0.709 175.421 176.094 0.060 0.000 1.039 364 V CA -0.543 61.844 62.300 0.146 0.000 0.913 364 V CB 0.555 32.353 31.823 -0.042 0.000 0.983 364 V HN 0.640 nan 8.190 nan 0.000 0.460 365 W N 1.865 123.245 121.300 0.134 0.000 2.702 365 W HA 0.524 5.184 4.660 -0.000 0.000 0.331 365 W C -0.250 176.512 176.519 0.405 0.000 1.049 365 W CA -0.824 56.645 57.345 0.208 0.000 1.230 365 W CB 1.165 30.714 29.460 0.148 0.000 1.408 365 W HN 0.363 nan 8.180 nan 0.000 0.492 366 D N 2.286 123.009 120.400 0.539 0.000 2.479 366 D HA 0.095 4.735 4.640 -0.000 0.000 0.247 366 D C 0.694 177.268 176.300 0.457 0.000 1.119 366 D CA -0.476 53.847 54.000 0.538 0.000 0.922 366 D CB 0.371 41.403 40.800 0.388 0.000 1.014 366 D HN 0.567 nan 8.370 nan 0.000 0.510 367 Y N 1.260 121.698 120.300 0.231 0.000 2.639 367 Y HA 0.053 4.603 4.550 -0.000 0.000 0.297 367 Y C 1.170 177.091 175.900 0.034 0.000 1.151 367 Y CA -0.360 57.822 58.100 0.136 0.000 1.335 367 Y CB 0.033 38.567 38.460 0.122 0.000 0.994 367 Y HN 0.006 nan 8.280 nan 0.000 0.548 368 K N 4.222 124.580 120.400 -0.070 0.000 2.253 368 K HA -0.136 4.184 4.320 -0.000 0.000 0.273 368 K C -0.081 176.529 176.600 0.017 0.000 1.118 368 K CA 0.618 56.846 56.287 -0.099 0.000 1.100 368 K CB -0.572 31.898 32.500 -0.051 0.000 0.932 368 K HN 0.729 nan 8.250 nan 0.000 0.433 369 N N 3.693 122.385 118.700 -0.015 0.000 2.714 369 N HA -0.245 4.495 4.740 -0.000 0.000 0.252 369 N C -0.643 174.900 175.510 0.055 0.000 1.014 369 N CA 1.253 54.311 53.050 0.013 0.000 0.735 369 N CB -1.241 37.246 38.487 -0.000 0.000 0.924 369 N HN 0.863 nan 8.380 nan 0.000 0.540 370 K N -2.586 117.879 120.400 0.107 0.000 3.510 370 K HA -0.279 4.040 4.320 -0.000 0.000 0.312 370 K C 0.231 176.894 176.600 0.105 0.000 1.271 370 K CA 1.978 58.350 56.287 0.143 0.000 1.002 370 K CB -0.725 31.831 32.500 0.094 0.000 1.262 370 K HN 0.592 nan 8.250 nan 0.000 0.424 371 R N 0.288 120.819 120.500 0.052 0.000 2.308 371 R HA 0.233 4.573 4.340 -0.000 0.000 0.305 371 R C -0.324 175.895 176.300 -0.136 0.000 1.053 371 R CA -0.337 55.737 56.100 -0.043 0.000 0.957 371 R CB 0.988 31.273 30.300 -0.026 0.000 1.022 371 R HN 0.186 nan 8.270 nan 0.000 0.461 372 C N 6.619 125.713 119.300 -0.342 0.000 2.669 372 C HA 0.016 4.476 4.460 -0.000 0.000 0.380 372 C C 2.017 176.831 174.990 -0.294 0.000 1.145 372 C CA -0.283 58.396 59.018 -0.565 0.000 1.349 372 C CB -1.635 25.667 27.740 -0.730 0.000 1.941 372 C HN 0.897 nan 8.230 nan 0.000 0.559 373 M N 2.663 122.152 119.600 -0.185 0.000 2.539 373 M HA 0.000 4.480 4.480 -0.000 0.000 0.261 373 M C 0.482 176.710 176.300 -0.120 0.000 1.069 373 M CA 1.679 56.918 55.300 -0.102 0.000 1.081 373 M CB -0.120 32.461 32.600 -0.033 0.000 1.412 373 M HN 0.480 nan 8.290 nan 0.000 0.482 374 K N -1.117 119.195 120.400 -0.148 0.000 2.625 374 K HA 0.489 4.809 4.320 -0.000 0.000 0.284 374 K C -1.633 174.902 176.600 -0.108 0.000 0.984 374 K CA -0.454 55.767 56.287 -0.111 0.000 0.865 374 K CB 1.555 33.992 32.500 -0.105 0.000 1.468 374 K HN 0.096 nan 8.250 nan 0.000 0.407 375 T N 2.227 116.739 114.554 -0.069 0.000 2.903 375 T HA 0.680 5.030 4.350 -0.000 0.000 0.299 375 T C -1.277 173.386 174.700 -0.062 0.000 1.093 375 T CA -0.796 61.267 62.100 -0.062 0.000 1.002 375 T CB 0.889 69.753 68.868 -0.006 0.000 1.127 375 T HN 0.426 nan 8.240 nan 0.000 0.488 376 L N 1.743 122.912 121.223 -0.091 0.000 2.393 376 L HA 0.578 4.918 4.340 -0.000 0.000 0.260 376 L C -0.792 176.035 176.870 -0.071 0.000 1.002 376 L CA -1.271 53.515 54.840 -0.090 0.000 0.818 376 L CB 1.803 43.742 42.059 -0.202 0.000 1.369 376 L HN 0.585 nan 8.230 nan 0.000 0.412 377 N N 0.927 119.622 118.700 -0.008 0.000 2.801 377 N HA 0.432 5.172 4.740 -0.000 0.000 0.235 377 N C 0.546 176.098 175.510 0.069 0.000 1.069 377 N CA -0.285 52.780 53.050 0.024 0.000 0.946 377 N CB 1.635 40.148 38.487 0.042 0.000 1.212 377 N HN 0.737 nan 8.380 nan 0.000 0.509 378 A N 1.099 123.917 122.820 -0.005 0.000 1.897 378 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 378 A C 0.508 178.024 177.584 -0.114 0.000 1.181 378 A CA 1.106 53.159 52.037 0.026 0.000 0.620 378 A CB -0.092 18.787 19.000 -0.202 0.000 0.821 378 A HN 0.565 nan 8.150 nan 0.000 0.443 379 H N -1.725 117.419 119.070 0.123 0.000 2.895 379 H HA 0.207 4.762 4.556 -0.000 0.000 0.373 379 H C 0.227 175.595 175.328 0.067 0.000 1.174 379 H CA -0.180 55.926 56.048 0.096 0.000 1.144 379 H CB 1.253 31.063 29.762 0.080 0.000 1.793 379 H HN 0.441 nan 8.280 nan 0.000 0.551 380 E N 0.904 121.216 120.200 0.186 0.000 1.992 380 E HA -0.167 4.183 4.350 -0.000 0.000 0.202 380 E C 0.424 177.077 176.600 0.089 0.000 1.007 380 E CA 0.886 57.346 56.400 0.100 0.000 0.857 380 E CB -0.228 29.514 29.700 0.069 0.000 0.796 380 E HN 0.386 nan 8.360 nan 0.000 0.486 381 H N 0.943 119.995 119.070 -0.031 0.000 2.679 381 H HA 0.069 4.625 4.556 -0.000 0.000 0.369 381 H C -0.173 175.077 175.328 -0.129 0.000 1.178 381 H CA -0.975 54.977 56.048 -0.160 0.000 1.419 381 H CB 0.170 29.761 29.762 -0.285 0.000 1.458 381 H HN 0.044 nan 8.280 nan 0.000 0.605 382 F N 0.609 120.786 119.950 0.379 0.000 2.629 382 F HA 0.191 4.718 4.527 -0.000 0.000 0.377 382 F C 0.089 175.894 175.800 0.007 0.000 1.101 382 F CA -0.858 57.218 58.000 0.125 0.000 1.301 382 F CB -0.427 38.623 39.000 0.083 0.000 1.062 382 F HN 0.000 nan 8.300 nan 0.000 0.583 383 V N 3.392 123.440 119.914 0.224 0.000 2.583 383 V HA 0.102 4.222 4.120 -0.000 0.000 0.287 383 V C 0.570 176.720 176.094 0.092 0.000 1.051 383 V CA -0.011 62.335 62.300 0.076 0.000 1.010 383 V CB 1.115 32.997 31.823 0.098 0.000 0.988 383 V HN 1.073 nan 8.190 nan 0.000 0.478 384 T N 2.104 116.672 114.554 0.024 0.000 3.003 384 T HA 0.202 4.552 4.350 -0.000 0.000 0.261 384 T C 0.126 174.826 174.700 -0.001 0.000 1.003 384 T CA 0.422 62.546 62.100 0.040 0.000 0.917 384 T CB 0.202 69.102 68.868 0.054 0.000 1.084 384 T HN 0.816 nan 8.240 nan 0.000 0.522 385 S N 1.320 117.011 115.700 -0.015 0.000 2.556 385 S HA 0.672 5.141 4.470 -0.000 0.000 0.280 385 S C -1.473 173.122 174.600 -0.009 0.000 1.141 385 S CA -1.224 56.966 58.200 -0.016 0.000 0.883 385 S CB 1.770 64.954 63.200 -0.026 0.000 1.103 385 S HN 0.399 nan 8.310 nan 0.000 0.453 386 L N -0.494 120.734 121.223 0.008 0.000 2.466 386 L HA 1.029 5.369 4.340 -0.000 0.000 0.258 386 L C -2.143 174.773 176.870 0.076 0.000 0.973 386 L CA -0.427 54.431 54.840 0.031 0.000 0.826 386 L CB 2.445 44.526 42.059 0.035 0.000 1.372 386 L HN 0.699 nan 8.230 nan 0.000 0.409 387 D N 1.821 122.289 120.400 0.114 0.000 2.861 387 D HA 0.411 5.051 4.640 -0.000 0.000 0.216 387 D C -1.808 174.755 176.300 0.438 0.000 1.323 387 D CA -0.009 54.129 54.000 0.229 0.000 0.917 387 D CB 1.736 42.609 40.800 0.122 0.000 1.582 387 D HN 0.529 nan 8.370 nan 0.000 0.576 388 F N 2.295 122.457 119.950 0.354 0.000 2.403 388 F HA 0.397 4.924 4.527 -0.000 0.000 0.326 388 F C 0.499 176.469 175.800 0.283 0.000 1.081 388 F CA -0.432 57.772 58.000 0.340 0.000 1.041 388 F CB 1.127 40.290 39.000 0.272 0.000 1.234 388 F HN 0.353 nan 8.300 nan 0.000 0.503 389 H N 3.504 122.350 119.070 -0.373 0.000 2.652 389 H HA 0.117 4.673 4.556 -0.000 0.000 0.349 389 H C 0.777 176.175 175.328 0.116 0.000 1.099 389 H CA -0.261 55.537 56.048 -0.416 0.000 1.417 389 H CB 1.261 30.488 29.762 -0.892 0.000 1.457 389 H HN 0.684 nan 8.280 nan 0.000 0.568 390 K N 1.520 121.999 120.400 0.133 0.000 2.007 390 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 390 K C 1.687 178.305 176.600 0.030 0.000 1.047 390 K CA 1.679 58.026 56.287 0.100 0.000 0.937 390 K CB 0.110 32.654 32.500 0.074 0.000 0.718 390 K HN 0.556 nan 8.250 nan 0.000 0.438 391 T N 1.037 115.401 114.554 -0.316 0.000 2.613 391 T HA 0.027 4.377 4.350 -0.000 0.000 0.248 391 T C 0.962 175.713 174.700 0.086 0.000 1.107 391 T CA 0.924 62.912 62.100 -0.185 0.000 1.238 391 T CB -0.230 68.474 68.868 -0.274 0.000 0.899 391 T HN 0.325 nan 8.240 nan 0.000 0.400 392 A N 1.819 124.526 122.820 -0.188 0.000 2.260 392 A HA 0.387 4.707 4.320 -0.000 0.000 0.278 392 A C -1.710 175.600 177.584 -0.457 0.000 1.269 392 A CA -0.861 51.184 52.037 0.014 0.000 0.824 392 A CB -0.409 18.623 19.000 0.054 0.000 1.238 392 A HN 0.334 nan 8.150 nan 0.000 0.507 393 P HA 0.133 nan 4.420 nan 0.000 0.255 393 P C -0.942 175.624 177.300 -1.224 0.000 1.357 393 P CA 0.682 63.079 63.100 -1.172 0.000 0.839 393 P CB -0.357 30.998 31.700 -0.576 0.000 1.356 394 Y N -0.589 119.055 120.300 -1.093 0.000 2.509 394 Y HA 0.471 5.021 4.550 -0.000 0.000 0.341 394 Y C 0.656 175.794 175.900 -1.270 0.000 1.038 394 Y CA -1.748 55.806 58.100 -0.911 0.000 1.089 394 Y CB 2.009 40.224 38.460 -0.409 0.000 1.241 394 Y HN -0.358 nan 8.280 nan 0.000 0.468 395 V N 1.815 121.606 119.914 -0.206 0.000 2.459 395 V HA 0.705 4.825 4.120 -0.000 0.000 0.295 395 V C -0.258 176.001 176.094 0.274 0.000 1.029 395 V CA -1.006 61.386 62.300 0.154 0.000 0.874 395 V CB 0.852 32.841 31.823 0.275 0.000 0.985 395 V HN 0.607 nan 8.190 nan 0.000 0.438 396 V N 0.871 120.875 119.914 0.151 0.000 2.881 396 V HA 0.979 5.098 4.120 -0.000 0.000 0.316 396 V C -0.174 175.937 176.094 0.029 0.000 1.070 396 V CA -0.325 61.995 62.300 0.032 0.000 0.976 396 V CB 1.828 33.458 31.823 -0.321 0.000 1.038 396 V HN 1.027 nan 8.190 nan 0.000 0.446 397 T N 1.332 115.939 114.554 0.089 0.000 3.047 397 T HA 0.713 5.063 4.350 -0.000 0.000 0.340 397 T C -0.287 174.466 174.700 0.089 0.000 1.421 397 T CA 0.239 62.386 62.100 0.078 0.000 1.090 397 T CB 1.425 70.333 68.868 0.066 0.000 1.292 397 T HN 1.543 nan 8.240 nan 0.000 0.480 398 G N 1.421 110.194 108.800 -0.045 0.000 2.600 398 G HA2 0.825 4.784 3.960 -0.000 0.000 0.303 398 G HA3 0.825 4.784 3.960 -0.000 0.000 0.303 398 G C -1.038 173.706 174.900 -0.261 0.000 1.253 398 G CA -0.528 44.468 45.100 -0.174 0.000 0.974 398 G HN 1.234 nan 8.290 nan 0.000 0.483 399 S N -1.567 113.929 115.700 -0.340 0.000 2.578 399 S HA 0.249 4.719 4.470 -0.000 0.000 0.272 399 S C 0.466 174.904 174.600 -0.270 0.000 1.145 399 S CA -0.358 57.654 58.200 -0.313 0.000 0.835 399 S CB 1.291 64.169 63.200 -0.537 0.000 1.104 399 S HN 0.738 nan 8.310 nan 0.000 0.458 400 V N 1.361 121.087 119.914 -0.313 0.000 2.794 400 V HA -0.182 3.938 4.120 -0.000 0.000 0.260 400 V C 1.871 177.773 176.094 -0.321 0.000 1.103 400 V CA 2.259 64.289 62.300 -0.450 0.000 1.125 400 V CB -1.140 30.073 31.823 -1.018 0.000 0.702 400 V HN 1.004 nan 8.190 nan 0.000 0.494 401 D N 0.177 120.462 120.400 -0.192 0.000 2.324 401 D HA -0.107 4.533 4.640 -0.000 0.000 0.235 401 D C 0.642 176.917 176.300 -0.041 0.000 1.095 401 D CA 0.116 54.081 54.000 -0.058 0.000 0.871 401 D CB -0.254 40.572 40.800 0.045 0.000 0.906 401 D HN 0.658 nan 8.370 nan 0.000 0.522 402 Q N -0.564 119.190 119.800 -0.076 0.000 2.504 402 Q HA -0.127 4.213 4.340 -0.000 0.000 0.274 402 Q C -0.605 175.397 176.000 0.003 0.000 1.103 402 Q CA 1.051 56.844 55.803 -0.016 0.000 0.962 402 Q CB -2.722 26.031 28.738 0.025 0.000 1.322 402 Q HN 0.614 nan 8.270 nan 0.000 0.500 403 T N -3.098 111.424 114.554 -0.054 0.000 2.903 403 T HA 0.733 5.083 4.350 -0.000 0.000 0.299 403 T C -0.303 174.361 174.700 -0.060 0.000 1.093 403 T CA -0.803 61.282 62.100 -0.024 0.000 1.002 403 T CB 2.677 71.617 68.868 0.119 0.000 1.127 403 T HN 0.035 nan 8.240 nan 0.000 0.488 404 V N 2.063 121.942 119.914 -0.058 0.000 2.407 404 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 404 V C -0.294 175.798 176.094 -0.003 0.000 1.018 404 V CA -0.822 61.467 62.300 -0.019 0.000 0.842 404 V CB 1.499 33.256 31.823 -0.109 0.000 0.996 404 V HN 0.838 nan 8.190 nan 0.000 0.426 405 K N 3.123 123.658 120.400 0.224 0.000 2.156 405 K HA 0.805 5.125 4.320 -0.000 0.000 0.254 405 K C -1.023 175.700 176.600 0.205 0.000 0.950 405 K CA -0.704 55.658 56.287 0.126 0.000 0.849 405 K CB 2.490 35.039 32.500 0.082 0.000 1.100 405 K HN 0.479 nan 8.250 nan 0.000 0.434 406 V N 1.430 121.326 119.914 -0.031 0.000 2.547 406 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 406 V C -1.171 174.772 176.094 -0.251 0.000 1.040 406 V CA -0.981 61.332 62.300 0.022 0.000 0.913 406 V CB 0.881 32.677 31.823 -0.045 0.000 0.992 406 V HN 0.688 nan 8.190 nan 0.000 0.449 407 W N 1.467 122.741 121.300 -0.044 0.000 2.619 407 W HA 0.615 5.275 4.660 -0.000 0.000 0.327 407 W C 0.176 176.764 176.519 0.115 0.000 1.027 407 W CA -0.461 56.893 57.345 0.014 0.000 1.233 407 W CB 1.144 30.630 29.460 0.043 0.000 1.370 407 W HN 0.518 nan 8.180 nan 0.000 0.453 408 E N 0.000 120.365 120.200 0.275 0.000 2.725 408 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 408 E CA 0.000 56.617 56.400 0.361 0.000 0.976 408 E CB 0.000 29.851 29.700 0.251 0.000 0.812 408 E HN 0.000 nan 8.360 nan 0.000 0.440