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 1jaz_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGXXXXX XXXXXXXXXX XXXXXXNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTE TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.854 176.870 -0.026 0.000 1.165 1 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 1 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 2 P HA 0.161 nan 4.420 nan 0.000 0.268 2 P C -1.266 176.001 177.300 -0.056 0.000 1.205 2 P CA -0.212 62.860 63.100 -0.047 0.000 0.771 2 P CB 0.276 31.945 31.700 -0.051 0.000 0.858 3 N N 2.413 121.072 118.700 -0.070 0.000 2.408 3 N HA 0.285 5.025 4.740 0.000 0.000 0.257 3 N C -0.582 174.853 175.510 -0.125 0.000 1.064 3 N CA -0.048 52.952 53.050 -0.085 0.000 0.952 3 N CB 0.231 38.666 38.487 -0.087 0.000 1.093 3 N HN 0.239 nan 8.380 nan 0.000 0.490 4 I N 1.491 121.994 120.570 -0.113 0.000 2.545 4 I HA 0.307 4.477 4.170 0.000 0.000 0.292 4 I C 0.012 176.058 176.117 -0.118 0.000 1.040 4 I CA -0.488 60.729 61.300 -0.137 0.000 1.068 4 I CB 1.782 39.727 38.000 -0.092 0.000 1.251 4 I HN 0.327 nan 8.210 nan 0.000 0.424 5 T N 6.776 121.231 114.554 -0.165 0.000 2.771 5 T HA 0.587 4.937 4.350 0.000 0.000 0.281 5 T C 0.244 174.970 174.700 0.044 0.000 0.982 5 T CA -0.301 61.758 62.100 -0.068 0.000 0.978 5 T CB 1.044 69.850 68.868 -0.102 0.000 0.930 5 T HN 0.240 nan 8.240 nan 0.000 0.447 6 I N 4.476 125.078 120.570 0.055 0.000 2.304 6 I HA 0.312 4.483 4.170 0.000 0.000 0.291 6 I C -0.317 175.857 176.117 0.095 0.000 1.018 6 I CA -0.580 60.765 61.300 0.075 0.000 1.260 6 I CB 0.879 38.907 38.000 0.048 0.000 1.390 6 I HN 0.359 nan 8.210 nan 0.000 0.475 7 L N 6.766 128.060 121.223 0.118 0.000 2.262 7 L HA 0.561 4.901 4.340 0.000 0.000 0.288 7 L C 0.345 177.256 176.870 0.068 0.000 1.035 7 L CA -0.436 54.461 54.840 0.096 0.000 0.820 7 L CB 1.339 43.456 42.059 0.097 0.000 1.204 7 L HN 0.628 nan 8.230 nan 0.000 0.424 8 A N 1.607 124.457 122.820 0.051 0.000 2.301 8 A HA 0.560 4.880 4.320 0.000 0.000 0.312 8 A C 0.794 178.389 177.584 0.019 0.000 1.182 8 A CA -0.276 51.783 52.037 0.037 0.000 0.826 8 A CB 0.718 19.736 19.000 0.029 0.000 1.134 8 A HN 0.795 nan 8.150 nan 0.000 0.501 9 T N -0.762 113.792 114.554 -0.000 0.000 3.044 9 T HA 0.528 4.878 4.350 0.000 0.000 0.260 9 T C 0.748 175.404 174.700 -0.073 0.000 1.019 9 T CA 0.622 62.696 62.100 -0.044 0.000 0.921 9 T CB 0.087 68.900 68.868 -0.091 0.000 1.053 9 T HN 1.304 nan 8.240 nan 0.000 0.533 10 G N 0.192 108.964 108.800 -0.047 0.000 2.827 10 G HA2 0.615 4.575 3.960 0.000 0.000 0.202 10 G HA3 0.615 4.575 3.960 0.000 0.000 0.202 10 G C -0.151 174.740 174.900 -0.015 0.000 1.185 10 G CA -0.236 44.838 45.100 -0.043 0.000 0.920 10 G HN 0.412 nan 8.290 nan 0.000 0.550 11 G N -0.891 107.905 108.800 -0.007 0.000 2.599 11 G HA2 0.471 4.431 3.960 0.000 0.000 0.264 11 G HA3 0.471 4.431 3.960 0.000 0.000 0.264 11 G C 0.335 175.244 174.900 0.015 0.000 1.200 11 G CA 0.785 45.888 45.100 0.005 0.000 0.896 11 G HN 0.766 nan 8.290 nan 0.000 0.536 12 T N -1.456 113.110 114.554 0.020 0.000 2.828 12 T HA 0.260 4.610 4.350 0.000 0.000 0.290 12 T C 1.465 176.186 174.700 0.035 0.000 1.019 12 T CA 0.077 62.195 62.100 0.029 0.000 1.031 12 T CB 0.399 69.285 68.868 0.029 0.000 1.001 12 T HN 0.655 nan 8.240 nan 0.000 0.531 13 I N 0.144 120.740 120.570 0.043 0.000 4.082 13 I HA 0.671 4.841 4.170 0.000 0.000 0.337 13 I C 0.327 176.477 176.117 0.055 0.000 1.352 13 I CA -0.721 60.610 61.300 0.051 0.000 1.097 13 I CB 0.229 38.263 38.000 0.058 0.000 1.048 13 I HN 0.513 nan 8.210 nan 0.000 0.393 14 A N 1.064 123.915 122.820 0.051 0.000 2.437 14 A HA 0.829 5.149 4.320 0.000 0.000 0.293 14 A C -0.022 177.588 177.584 0.042 0.000 1.038 14 A CA -0.003 52.066 52.037 0.053 0.000 0.708 14 A CB 0.748 19.787 19.000 0.065 0.000 1.251 14 A HN 0.852 nan 8.150 nan 0.000 0.409 38 A N 1.012 123.854 122.820 0.036 0.000 2.178 38 A HA 0.164 4.485 4.320 0.000 0.000 0.211 38 A C 0.785 178.395 177.584 0.042 0.000 1.157 38 A CA 0.734 52.792 52.037 0.034 0.000 0.780 38 A CB 0.318 19.340 19.000 0.038 0.000 0.828 38 A HN 0.486 nan 8.150 nan 0.000 0.476 39 V N -0.081 119.867 119.914 0.056 0.000 2.464 39 V HA 0.316 4.436 4.120 0.000 0.000 0.255 39 V C -2.469 173.674 176.094 0.081 0.000 0.946 39 V CA -1.314 61.030 62.300 0.074 0.000 0.988 39 V CB 1.253 33.146 31.823 0.118 0.000 1.210 39 V HN 0.138 nan 8.190 nan 0.000 0.523 40 P HA -0.212 nan 4.420 nan 0.000 0.217 40 P C 1.541 178.885 177.300 0.073 0.000 1.148 40 P CA 1.552 64.683 63.100 0.051 0.000 0.828 40 P CB 0.102 31.820 31.700 0.030 0.000 0.783 41 Q N -0.797 119.049 119.800 0.077 0.000 2.449 41 Q HA -0.134 4.207 4.340 0.000 0.000 0.214 41 Q C 1.932 178.081 176.000 0.249 0.000 0.986 41 Q CA 0.819 56.691 55.803 0.117 0.000 0.893 41 Q CB -0.854 27.884 28.738 0.000 0.000 0.940 41 Q HN 0.378 nan 8.270 nan 0.000 0.477 42 L N 0.761 122.111 121.223 0.213 0.000 2.141 42 L HA -0.162 4.178 4.340 0.000 0.000 0.209 42 L C 2.223 179.148 176.870 0.093 0.000 1.094 42 L CA 1.078 56.017 54.840 0.166 0.000 0.763 42 L CB -0.289 41.838 42.059 0.113 0.000 0.908 42 L HN 0.174 nan 8.230 nan 0.000 0.437 43 K N -0.140 120.307 120.400 0.079 0.000 2.211 43 K HA -0.169 4.152 4.320 0.000 0.000 0.204 43 K C 1.277 177.907 176.600 0.050 0.000 1.047 43 K CA 1.137 57.454 56.287 0.050 0.000 0.935 43 K CB -0.222 32.303 32.500 0.041 0.000 0.728 43 K HN 0.361 nan 8.250 nan 0.000 0.452 44 D N 0.834 121.281 120.400 0.078 0.000 2.312 44 D HA -0.074 4.566 4.640 0.000 0.000 0.211 44 D C 1.767 178.101 176.300 0.056 0.000 0.964 44 D CA 0.964 55.009 54.000 0.076 0.000 0.877 44 D CB 0.148 41.018 40.800 0.117 0.000 0.924 44 D HN 0.466 nan 8.370 nan 0.000 0.515 45 I N -3.990 116.602 120.570 0.037 0.000 4.471 45 I HA 0.486 4.656 4.170 0.000 0.000 0.326 45 I C 0.503 176.601 176.117 -0.032 0.000 1.300 45 I CA -0.394 60.897 61.300 -0.015 0.000 1.237 45 I CB 0.742 38.690 38.000 -0.086 0.000 1.195 45 I HN -0.182 nan 8.210 nan 0.000 0.427 46 A N 1.162 123.970 122.820 -0.021 0.000 2.608 46 A HA 0.563 4.883 4.320 0.000 0.000 0.292 46 A C -1.569 176.005 177.584 -0.017 0.000 1.066 46 A CA -0.659 51.361 52.037 -0.029 0.000 0.676 46 A CB 0.895 19.866 19.000 -0.049 0.000 1.277 46 A HN 0.133 nan 8.150 nan 0.000 0.413 47 N N 0.810 119.496 118.700 -0.024 0.000 2.406 47 N HA 0.415 5.155 4.740 0.000 0.000 0.251 47 N C -0.830 174.665 175.510 -0.026 0.000 1.069 47 N CA 0.100 53.138 53.050 -0.020 0.000 0.947 47 N CB 1.418 39.891 38.487 -0.023 0.000 1.111 47 N HN 0.383 nan 8.380 nan 0.000 0.497 48 V N 2.872 122.778 119.914 -0.014 0.000 2.435 48 V HA 0.424 4.544 4.120 0.000 0.000 0.290 48 V C 0.266 176.356 176.094 -0.007 0.000 1.030 48 V CA -0.703 61.589 62.300 -0.014 0.000 0.881 48 V CB 1.562 33.385 31.823 -0.000 0.000 0.983 48 V HN 0.608 nan 8.190 nan 0.000 0.445 49 K N 2.956 123.350 120.400 -0.010 0.000 2.443 49 K HA 0.916 5.236 4.320 0.000 0.000 0.251 49 K C -0.473 176.134 176.600 0.012 0.000 0.972 49 K CA -0.692 55.595 56.287 0.000 0.000 0.833 49 K CB 2.673 35.170 32.500 -0.006 0.000 1.317 49 K HN 0.796 nan 8.250 nan 0.000 0.441 50 G N 1.075 109.888 108.800 0.021 0.000 2.612 50 G HA2 0.538 4.498 3.960 0.000 0.000 0.298 50 G HA3 0.538 4.498 3.960 0.000 0.000 0.298 50 G C -1.651 173.271 174.900 0.036 0.000 1.336 50 G CA -0.716 44.404 45.100 0.034 0.000 0.953 50 G HN 0.600 nan 8.290 nan 0.000 0.482 51 E N 0.158 120.386 120.200 0.046 0.000 2.290 51 E HA 0.244 4.595 4.350 0.000 0.000 0.274 51 E C -1.278 175.345 176.600 0.038 0.000 0.889 51 E CA -0.899 55.526 56.400 0.042 0.000 0.760 51 E CB 2.823 32.554 29.700 0.052 0.000 1.206 51 E HN 0.372 nan 8.360 nan 0.000 0.419 52 Q N 2.190 122.006 119.800 0.027 0.000 2.337 52 Q HA 0.149 4.490 4.340 0.000 0.000 0.255 52 Q C -0.153 175.857 176.000 0.018 0.000 0.997 52 Q CA 0.114 55.929 55.803 0.020 0.000 0.925 52 Q CB 1.141 29.886 28.738 0.013 0.000 1.212 52 Q HN 0.501 nan 8.270 nan 0.000 0.436 53 V N 4.142 124.067 119.914 0.019 0.000 2.599 53 V HA 0.087 4.207 4.120 0.000 0.000 0.245 53 V C 0.558 176.655 176.094 0.004 0.000 1.046 53 V CA 1.214 63.523 62.300 0.016 0.000 1.065 53 V CB 0.322 32.158 31.823 0.022 0.000 0.703 53 V HN 0.718 nan 8.190 nan 0.000 0.464 54 V N -2.973 116.938 119.914 -0.004 0.000 3.230 54 V HA 0.683 4.803 4.120 0.000 0.000 0.302 54 V C -1.638 174.442 176.094 -0.024 0.000 1.421 54 V CA -0.976 61.313 62.300 -0.017 0.000 1.065 54 V CB 2.264 34.071 31.823 -0.027 0.000 1.097 54 V HN 0.140 nan 8.190 nan 0.000 0.460 55 N N 0.926 119.607 118.700 -0.032 0.000 2.594 55 N HA 0.725 5.465 4.740 0.000 0.000 0.280 55 N C -1.141 174.342 175.510 -0.045 0.000 1.156 55 N CA -0.142 52.888 53.050 -0.035 0.000 0.831 55 N CB 1.192 39.666 38.487 -0.022 0.000 1.379 55 N HN 1.151 nan 8.380 nan 0.000 0.536 56 I N -1.202 119.331 120.570 -0.062 0.000 3.093 56 I HA 0.739 4.910 4.170 0.000 0.000 0.308 56 I C 0.218 176.290 176.117 -0.075 0.000 1.303 56 I CA -1.347 59.913 61.300 -0.067 0.000 0.975 56 I CB 1.793 39.745 38.000 -0.081 0.000 1.286 56 I HN 0.292 nan 8.210 nan 0.000 0.459 57 G N 1.016 109.781 108.800 -0.059 0.000 2.403 57 G HA2 0.342 4.302 3.960 0.000 0.000 0.259 57 G HA3 0.342 4.302 3.960 0.000 0.000 0.259 57 G C 0.908 175.771 174.900 -0.061 0.000 1.244 57 G CA 0.108 45.180 45.100 -0.047 0.000 0.849 57 G HN 0.999 nan 8.290 nan 0.000 0.532 58 S N 1.331 116.998 115.700 -0.056 0.000 2.440 58 S HA -0.202 4.268 4.470 0.000 0.000 0.238 58 S C 1.930 176.547 174.600 0.027 0.000 1.010 58 S CA 1.559 59.737 58.200 -0.036 0.000 0.972 58 S CB -0.121 63.112 63.200 0.056 0.000 0.774 58 S HN 0.734 nan 8.310 nan 0.000 0.501 59 Q N 0.965 120.774 119.800 0.016 0.000 2.436 59 Q HA -0.041 4.299 4.340 0.000 0.000 0.209 59 Q C 0.030 176.019 176.000 -0.018 0.000 0.965 59 Q CA 1.270 57.082 55.803 0.014 0.000 0.910 59 Q CB -0.494 28.250 28.738 0.010 0.000 0.980 59 Q HN 0.501 nan 8.270 nan 0.000 0.491 60 D N 0.597 120.971 120.400 -0.042 0.000 2.402 60 D HA 0.131 4.771 4.640 0.000 0.000 0.216 60 D C 0.131 176.362 176.300 -0.116 0.000 1.128 60 D CA -0.301 53.656 54.000 -0.072 0.000 0.833 60 D CB -0.040 40.720 40.800 -0.066 0.000 0.971 60 D HN 0.201 nan 8.370 nan 0.000 0.503 61 M N 2.184 121.719 119.600 -0.109 0.000 2.246 61 M HA 0.030 4.511 4.480 0.000 0.000 0.327 61 M C -0.005 176.080 176.300 -0.358 0.000 1.090 61 M CA 0.250 55.441 55.300 -0.180 0.000 1.087 61 M CB 0.155 32.736 32.600 -0.032 0.000 1.587 61 M HN 0.096 nan 8.290 nan 0.000 0.444 62 N N 0.822 119.193 118.700 -0.548 0.000 3.039 62 N HA 0.412 5.152 4.740 0.000 0.000 0.257 62 N C -0.634 174.376 175.510 -0.833 0.000 1.497 62 N CA -0.698 51.989 53.050 -0.605 0.000 0.861 62 N CB 0.356 38.645 38.487 -0.329 0.000 1.479 62 N HN 0.493 nan 8.380 nan 0.000 0.547 63 D N -0.262 119.774 120.400 -0.608 0.000 2.123 63 D HA -0.118 4.522 4.640 0.000 0.000 0.196 63 D C 0.819 176.960 176.300 -0.264 0.000 0.992 63 D CA 1.504 55.238 54.000 -0.443 0.000 0.833 63 D CB -0.487 40.179 40.800 -0.223 0.000 0.954 63 D HN 0.620 nan 8.370 nan 0.000 0.455 64 N N -0.026 118.548 118.700 -0.211 0.000 2.069 64 N HA -0.122 4.618 4.740 0.000 0.000 0.191 64 N C 1.936 177.390 175.510 -0.092 0.000 1.031 64 N CA 1.022 54.002 53.050 -0.117 0.000 0.852 64 N CB -0.091 38.336 38.487 -0.100 0.000 1.018 64 N HN -0.038 nan 8.380 nan 0.000 0.423 65 V N 0.183 120.013 119.914 -0.139 0.000 2.332 65 V HA -0.233 3.887 4.120 0.000 0.000 0.248 65 V C 1.784 177.919 176.094 0.068 0.000 1.055 65 V CA 1.438 63.705 62.300 -0.056 0.000 1.038 65 V CB -0.626 31.148 31.823 -0.082 0.000 0.651 65 V HN 0.468 nan 8.190 nan 0.000 0.450 66 W N -0.107 121.043 121.300 -0.250 0.000 2.355 66 W HA -0.043 4.617 4.660 0.000 0.000 0.309 66 W C 2.344 178.737 176.519 -0.210 0.000 1.206 66 W CA 0.709 57.794 57.345 -0.433 0.000 1.284 66 W CB -1.315 27.470 29.460 -1.125 0.000 1.145 66 W HN 0.205 nan 8.180 nan 0.000 0.502 67 L N 0.082 121.361 121.223 0.094 0.000 2.012 67 L HA -0.260 4.080 4.340 0.000 0.000 0.210 67 L C 2.694 179.631 176.870 0.112 0.000 1.073 67 L CA 2.326 57.256 54.840 0.150 0.000 0.748 67 L CB -1.436 40.677 42.059 0.090 0.000 0.891 67 L HN 0.083 nan 8.230 nan 0.000 0.431 68 T N -2.320 112.273 114.554 0.065 0.000 2.821 68 T HA -0.155 4.195 4.350 0.000 0.000 0.267 68 T C 1.889 176.615 174.700 0.043 0.000 1.046 68 T CA 0.809 62.933 62.100 0.041 0.000 1.139 68 T CB -0.369 68.510 68.868 0.019 0.000 0.871 68 T HN 0.204 nan 8.240 nan 0.000 0.454 69 L N 0.764 122.027 121.223 0.065 0.000 2.005 69 L HA 0.037 4.377 4.340 0.000 0.000 0.207 69 L C 3.348 180.225 176.870 0.011 0.000 1.072 69 L CA 1.420 56.285 54.840 0.041 0.000 0.744 69 L CB -0.826 41.283 42.059 0.083 0.000 0.895 69 L HN 0.432 nan 8.230 nan 0.000 0.433 70 A N 0.085 122.957 122.820 0.086 0.000 1.883 70 A HA -0.261 4.059 4.320 0.000 0.000 0.217 70 A C 2.247 179.828 177.584 -0.006 0.000 1.186 70 A CA 1.945 54.013 52.037 0.051 0.000 0.624 70 A CB -0.420 18.680 19.000 0.168 0.000 0.822 70 A HN 0.337 nan 8.150 nan 0.000 0.444 71 K N -0.587 119.828 120.400 0.026 0.000 2.097 71 K HA -0.180 4.140 4.320 0.000 0.000 0.206 71 K C 2.172 178.761 176.600 -0.019 0.000 1.049 71 K CA 1.606 57.897 56.287 0.006 0.000 0.933 71 K CB -0.099 32.415 32.500 0.022 0.000 0.717 71 K HN 0.345 nan 8.250 nan 0.000 0.442 72 K N 1.686 122.067 120.400 -0.030 0.000 2.026 72 K HA -0.070 4.250 4.320 0.000 0.000 0.208 72 K C 1.729 178.267 176.600 -0.103 0.000 1.048 72 K CA 1.332 57.595 56.287 -0.040 0.000 0.929 72 K CB -0.324 32.158 32.500 -0.030 0.000 0.713 72 K HN 0.057 nan 8.250 nan 0.000 0.439 73 I N 1.095 121.517 120.570 -0.248 0.000 2.163 73 I HA -0.325 3.845 4.170 0.000 0.000 0.243 73 I C 1.728 177.722 176.117 -0.205 0.000 1.085 73 I CA 1.353 62.351 61.300 -0.504 0.000 1.347 73 I CB -0.442 37.189 38.000 -0.616 0.000 1.044 73 I HN 0.236 nan 8.210 nan 0.000 0.408 74 N N 0.206 118.839 118.700 -0.112 0.000 2.188 74 N HA -0.125 4.615 4.740 0.000 0.000 0.184 74 N C 1.858 177.370 175.510 0.004 0.000 1.018 74 N CA 1.653 54.679 53.050 -0.040 0.000 0.858 74 N CB -0.620 37.846 38.487 -0.036 0.000 0.989 74 N HN 0.308 nan 8.380 nan 0.000 0.426 75 T N 0.844 115.402 114.554 0.006 0.000 2.821 75 T HA -0.066 4.284 4.350 0.000 0.000 0.267 75 T C 0.792 175.529 174.700 0.062 0.000 1.046 75 T CA 1.131 63.248 62.100 0.028 0.000 1.139 75 T CB -0.114 68.768 68.868 0.023 0.000 0.871 75 T HN 0.147 nan 8.240 nan 0.000 0.454 76 D N -0.116 120.347 120.400 0.105 0.000 2.339 76 D HA 0.127 4.767 4.640 0.000 0.000 0.217 76 D C 1.811 178.277 176.300 0.277 0.000 1.050 76 D CA -0.108 54.006 54.000 0.189 0.000 0.856 76 D CB -0.510 40.451 40.800 0.267 0.000 0.922 76 D HN 0.286 nan 8.370 nan 0.000 0.518 77 c N 0.526 119.279 118.600 0.255 0.000 2.396 77 c HA -0.219 4.351 4.570 0.000 0.000 0.277 77 c C 1.519 175.677 174.090 0.114 0.000 1.231 77 c CA 1.217 57.704 56.329 0.263 0.000 1.775 77 c CB -0.684 41.917 42.510 0.152 0.000 2.036 77 c HN 0.208 nan 8.230 nan 0.000 0.484 78 D N -1.006 119.436 120.400 0.069 0.000 2.325 78 D HA 0.057 4.697 4.640 0.000 0.000 0.225 78 D C 1.893 178.195 176.300 0.003 0.000 1.096 78 D CA 0.278 54.292 54.000 0.024 0.000 0.844 78 D CB 0.102 40.914 40.800 0.020 0.000 0.925 78 D HN 0.555 nan 8.370 nan 0.000 0.513 79 K N -0.821 119.580 120.400 0.001 0.000 2.354 79 K HA 0.129 4.449 4.320 0.000 0.000 0.194 79 K C 0.673 177.225 176.600 -0.079 0.000 1.045 79 K CA 0.349 56.623 56.287 -0.022 0.000 1.026 79 K CB 1.031 33.534 32.500 0.005 0.000 0.866 79 K HN -0.039 nan 8.250 nan 0.000 0.530 80 T N -0.846 113.619 114.554 -0.149 0.000 2.804 80 T HA 0.156 4.506 4.350 0.000 0.000 0.290 80 T C -0.685 173.879 174.700 -0.225 0.000 1.099 80 T CA -0.723 61.236 62.100 -0.234 0.000 1.011 80 T CB 1.557 70.161 68.868 -0.440 0.000 1.291 80 T HN -0.169 nan 8.240 nan 0.000 0.523 81 D N 0.057 120.327 120.400 -0.216 0.000 2.327 81 D HA 0.317 4.957 4.640 0.000 0.000 0.205 81 D C 0.777 176.968 176.300 -0.181 0.000 0.989 81 D CA 0.626 54.532 54.000 -0.157 0.000 0.873 81 D CB 0.642 41.378 40.800 -0.106 0.000 0.955 81 D HN 0.746 nan 8.370 nan 0.000 0.515 82 G N -0.425 108.196 108.800 -0.299 0.000 2.489 82 G HA2 0.445 4.405 3.960 0.000 0.000 0.291 82 G HA3 0.445 4.405 3.960 0.000 0.000 0.291 82 G C -1.832 172.840 174.900 -0.380 0.000 1.487 82 G CA -0.870 44.087 45.100 -0.239 0.000 0.795 82 G HN -0.066 nan 8.290 nan 0.000 0.513 83 F N -0.287 119.646 119.950 -0.029 0.000 2.532 83 F HA 0.695 5.222 4.527 0.000 0.000 0.321 83 F C 0.211 175.994 175.800 -0.028 0.000 1.089 83 F CA -0.929 57.057 58.000 -0.023 0.000 0.926 83 F CB 2.755 41.743 39.000 -0.020 0.000 1.168 83 F HN 0.281 nan 8.300 nan 0.000 0.459 84 V N 4.317 124.326 119.914 0.160 0.000 2.495 84 V HA 0.477 4.597 4.120 0.000 0.000 0.298 84 V C -0.347 175.805 176.094 0.097 0.000 1.031 84 V CA -0.738 61.613 62.300 0.085 0.000 0.871 84 V CB 1.999 33.842 31.823 0.033 0.000 0.988 84 V HN 0.534 nan 8.190 nan 0.000 0.432 85 I N 4.138 124.748 120.570 0.066 0.000 2.382 85 I HA 0.347 4.518 4.170 0.000 0.000 0.286 85 I C 0.357 176.518 176.117 0.073 0.000 1.002 85 I CA -0.374 60.968 61.300 0.071 0.000 1.135 85 I CB 2.169 40.204 38.000 0.059 0.000 1.288 85 I HN 0.687 nan 8.210 nan 0.000 0.448 86 T N 2.239 116.840 114.554 0.079 0.000 2.817 86 T HA 0.390 4.740 4.350 0.000 0.000 0.293 86 T C -0.432 174.346 174.700 0.130 0.000 0.964 86 T CA -0.387 61.763 62.100 0.083 0.000 1.085 86 T CB 1.089 69.991 68.868 0.057 0.000 0.921 86 T HN 0.536 nan 8.240 nan 0.000 0.502 87 H N 0.866 119.943 119.070 0.011 0.000 3.046 87 H HA 0.446 5.002 4.556 0.000 0.000 0.363 87 H C 0.268 175.615 175.328 0.032 0.000 1.203 87 H CA -0.364 55.698 56.048 0.023 0.000 1.169 87 H CB 1.739 31.511 29.762 0.016 0.000 1.851 87 H HN 1.008 nan 8.280 nan 0.000 0.546 88 G N 0.569 109.446 108.800 0.128 0.000 2.664 88 G HA2 0.137 4.097 3.960 0.000 0.000 0.242 88 G HA3 0.137 4.097 3.960 0.000 0.000 0.242 88 G C 1.080 176.182 174.900 0.337 0.000 1.225 88 G CA 0.327 45.536 45.100 0.181 0.000 0.849 88 G HN 0.678 nan 8.290 nan 0.000 0.581 89 T N -1.671 113.047 114.554 0.274 0.000 3.014 89 T HA -0.019 4.331 4.350 0.000 0.000 0.263 89 T C 1.797 176.716 174.700 0.365 0.000 1.078 89 T CA 1.348 63.685 62.100 0.395 0.000 1.135 89 T CB -0.080 69.032 68.868 0.407 0.000 0.895 89 T HN 0.480 nan 8.240 nan 0.000 0.480 90 E N 2.032 122.376 120.200 0.240 0.000 2.070 90 E HA -0.108 4.243 4.350 0.000 0.000 0.197 90 E C 1.853 178.579 176.600 0.209 0.000 1.004 90 E CA 2.021 58.528 56.400 0.178 0.000 0.805 90 E CB -0.275 29.498 29.700 0.122 0.000 0.744 90 E HN 0.827 nan 8.360 nan 0.000 0.451 91 T N -3.128 111.591 114.554 0.274 0.000 3.339 91 T HA 0.289 4.640 4.350 0.000 0.000 0.292 91 T C 1.070 175.917 174.700 0.246 0.000 1.012 91 T CA -0.315 61.956 62.100 0.284 0.000 0.937 91 T CB -0.080 68.971 68.868 0.305 0.000 1.164 91 T HN -0.020 nan 8.240 nan 0.000 0.509 92 M N 2.264 121.963 119.600 0.166 0.000 2.149 92 M HA -0.143 4.337 4.480 0.000 0.000 0.261 92 M C 2.331 178.567 176.300 -0.107 0.000 1.064 92 M CA 2.143 57.328 55.300 -0.192 0.000 1.102 92 M CB -0.134 32.333 32.600 -0.221 0.000 1.369 92 M HN 0.546 nan 8.290 nan 0.000 0.408 93 E N -0.790 119.477 120.200 0.112 0.000 2.347 93 E HA -0.197 4.153 4.350 0.000 0.000 0.196 93 E C 1.338 177.999 176.600 0.102 0.000 1.008 93 E CA 1.173 57.642 56.400 0.115 0.000 0.852 93 E CB -0.290 29.529 29.700 0.197 0.000 0.783 93 E HN 0.673 nan 8.360 nan 0.000 0.505 94 E N 0.727 121.011 120.200 0.140 0.000 2.042 94 E HA -0.046 4.304 4.350 0.000 0.000 0.189 94 E C 2.005 178.547 176.600 -0.096 0.000 0.974 94 E CA 1.413 57.917 56.400 0.174 0.000 0.806 94 E CB 0.073 30.031 29.700 0.431 0.000 0.769 94 E HN 0.187 nan 8.360 nan 0.000 0.451 95 T N 1.202 115.716 114.554 -0.067 0.000 2.720 95 T HA -0.181 4.169 4.350 0.000 0.000 0.268 95 T C 1.994 176.533 174.700 -0.267 0.000 1.037 95 T CA 1.268 63.175 62.100 -0.321 0.000 1.144 95 T CB -0.252 68.595 68.868 -0.035 0.000 0.864 95 T HN 0.221 nan 8.240 nan 0.000 0.444 96 A N 0.396 123.111 122.820 -0.175 0.000 1.933 96 A HA -0.110 4.210 4.320 0.000 0.000 0.218 96 A C 2.123 179.687 177.584 -0.033 0.000 1.175 96 A CA 1.438 53.405 52.037 -0.116 0.000 0.628 96 A CB -0.836 18.100 19.000 -0.107 0.000 0.814 96 A HN 0.554 nan 8.150 nan 0.000 0.444 97 Y N -1.078 119.127 120.300 -0.159 0.000 2.243 97 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 97 Y C 1.917 177.696 175.900 -0.201 0.000 1.124 97 Y CA 0.767 58.785 58.100 -0.135 0.000 1.159 97 Y CB -0.827 37.582 38.460 -0.086 0.000 1.008 97 Y HN 0.348 nan 8.280 nan 0.000 0.527 98 F N 0.214 119.837 119.950 -0.546 0.000 2.095 98 F HA -0.255 4.272 4.527 0.000 0.000 0.298 98 F C 1.987 177.494 175.800 -0.489 0.000 1.104 98 F CA 1.883 59.454 58.000 -0.715 0.000 1.232 98 F CB -0.532 37.755 39.000 -1.188 0.000 0.987 98 F HN 0.011 nan 8.300 nan 0.000 0.475 99 L N -0.053 121.046 121.223 -0.207 0.000 2.083 99 L HA -0.227 4.113 4.340 0.000 0.000 0.209 99 L C 2.150 178.874 176.870 -0.243 0.000 1.083 99 L CA 1.700 56.423 54.840 -0.195 0.000 0.752 99 L CB -0.890 41.101 42.059 -0.113 0.000 0.899 99 L HN 0.156 nan 8.230 nan 0.000 0.433 100 D N 0.399 120.682 120.400 -0.194 0.000 2.149 100 D HA -0.193 4.447 4.640 0.000 0.000 0.198 100 D C 2.139 178.346 176.300 -0.155 0.000 0.990 100 D CA 1.302 55.224 54.000 -0.131 0.000 0.839 100 D CB 0.011 40.843 40.800 0.053 0.000 0.948 100 D HN 0.233 nan 8.370 nan 0.000 0.460 101 L N -0.838 120.187 121.223 -0.330 0.000 2.418 101 L HA 0.083 4.423 4.340 0.000 0.000 0.218 101 L C 1.833 178.532 176.870 -0.284 0.000 1.125 101 L CA 1.267 55.923 54.840 -0.306 0.000 0.835 101 L CB -0.056 41.686 42.059 -0.529 0.000 0.953 101 L HN 0.183 nan 8.230 nan 0.000 0.454 102 T N -5.586 108.726 114.554 -0.403 0.000 2.958 102 T HA 0.195 4.545 4.350 0.000 0.000 0.256 102 T C 0.582 175.157 174.700 -0.208 0.000 0.983 102 T CA -0.196 61.696 62.100 -0.347 0.000 0.924 102 T CB -0.028 68.482 68.868 -0.597 0.000 1.136 102 T HN -0.134 nan 8.240 nan 0.000 0.506 103 V N 3.281 123.081 119.914 -0.191 0.000 2.585 103 V HA 0.221 4.341 4.120 0.000 0.000 0.296 103 V C 0.794 176.828 176.094 -0.100 0.000 1.035 103 V CA 0.048 62.265 62.300 -0.138 0.000 1.084 103 V CB 0.727 32.463 31.823 -0.145 0.000 0.953 103 V HN 0.313 nan 8.190 nan 0.000 0.483 104 K N 2.361 122.717 120.400 -0.073 0.000 2.414 104 K HA 0.214 4.534 4.320 0.000 0.000 0.204 104 K C -0.025 176.560 176.600 -0.025 0.000 1.026 104 K CA 0.025 56.284 56.287 -0.047 0.000 1.108 104 K CB 0.507 32.983 32.500 -0.041 0.000 0.855 104 K HN 0.644 nan 8.250 nan 0.000 0.517 105 c N 1.900 120.487 118.600 -0.021 0.000 2.307 105 c HA 0.318 4.888 4.570 0.000 0.000 0.340 105 c C 1.162 175.254 174.090 0.004 0.000 1.275 105 c CA -0.496 55.843 56.329 0.016 0.000 1.811 105 c CB 0.004 42.552 42.510 0.063 0.000 2.372 105 c HN 0.356 nan 8.230 nan 0.000 0.531 106 D N 2.542 122.945 120.400 0.005 0.000 2.340 106 D HA 0.058 4.698 4.640 0.000 0.000 0.220 106 D C 0.666 176.962 176.300 -0.006 0.000 1.039 106 D CA 0.577 54.571 54.000 -0.011 0.000 0.866 106 D CB 0.309 41.103 40.800 -0.011 0.000 0.913 106 D HN 0.649 nan 8.370 nan 0.000 0.523 107 K N 1.353 121.768 120.400 0.025 0.000 2.258 107 K HA 0.202 4.522 4.320 0.000 0.000 0.264 107 K C -2.435 174.188 176.600 0.038 0.000 1.007 107 K CA -1.443 54.860 56.287 0.026 0.000 0.941 107 K CB 0.106 32.629 32.500 0.037 0.000 0.966 107 K HN -0.127 nan 8.250 nan 0.000 0.480 108 P HA -0.000 nan 4.420 nan 0.000 0.267 108 P C -1.002 176.343 177.300 0.076 0.000 1.209 108 P CA -0.052 63.057 63.100 0.014 0.000 0.763 108 P CB 0.518 32.218 31.700 -0.001 0.000 0.816 109 V N 5.263 125.203 119.914 0.042 0.000 2.409 109 V HA 0.325 4.445 4.120 0.000 0.000 0.291 109 V C -0.043 176.052 176.094 0.003 0.000 1.020 109 V CA -0.542 61.795 62.300 0.061 0.000 0.848 109 V CB 2.087 33.905 31.823 -0.008 0.000 0.990 109 V HN 0.207 nan 8.190 nan 0.000 0.430 110 V N 5.995 125.919 119.914 0.017 0.000 2.483 110 V HA 0.502 4.622 4.120 0.000 0.000 0.297 110 V C -0.019 176.058 176.094 -0.029 0.000 1.027 110 V CA -0.503 61.785 62.300 -0.021 0.000 0.855 110 V CB 1.744 33.553 31.823 -0.022 0.000 0.995 110 V HN 0.802 nan 8.190 nan 0.000 0.424 111 M N 4.372 123.930 119.600 -0.070 0.000 2.342 111 M HA 0.762 5.242 4.480 0.000 0.000 0.332 111 M C -0.716 175.520 176.300 -0.108 0.000 1.166 111 M CA -0.709 54.541 55.300 -0.084 0.000 1.086 111 M CB 2.062 34.572 32.600 -0.149 0.000 1.541 111 M HN 0.467 nan 8.290 nan 0.000 0.462 112 V N 0.827 120.696 119.914 -0.075 0.000 3.077 112 V HA 0.916 5.036 4.120 0.000 0.000 0.299 112 V C -0.867 175.210 176.094 -0.028 0.000 1.276 112 V CA -0.143 62.111 62.300 -0.076 0.000 0.993 112 V CB 2.342 34.142 31.823 -0.039 0.000 1.076 112 V HN 1.010 nan 8.190 nan 0.000 0.434 113 G N 2.955 111.736 108.800 -0.033 0.000 2.921 113 G HA2 1.002 4.962 3.960 0.000 0.000 0.291 113 G HA3 1.002 4.962 3.960 0.000 0.000 0.291 113 G C -1.123 173.818 174.900 0.069 0.000 1.370 113 G CA -0.249 44.874 45.100 0.038 0.000 0.847 113 G HN 1.683 nan 8.290 nan 0.000 0.532 114 A N -0.776 122.106 122.820 0.103 0.000 2.520 114 A HA 0.621 4.941 4.320 0.000 0.000 0.298 114 A C 0.172 177.830 177.584 0.124 0.000 1.051 114 A CA -0.499 51.603 52.037 0.108 0.000 0.690 114 A CB 1.760 20.812 19.000 0.087 0.000 1.281 114 A HN 0.466 nan 8.150 nan 0.000 0.402 115 M N 0.574 120.249 119.600 0.124 0.000 2.509 115 M HA 0.169 4.650 4.480 0.000 0.000 0.250 115 M C 0.588 176.934 176.300 0.076 0.000 1.132 115 M CA 0.998 56.363 55.300 0.108 0.000 1.080 115 M CB -0.600 32.063 32.600 0.105 0.000 1.408 115 M HN 0.691 nan 8.290 nan 0.000 0.484 116 R N 0.258 120.802 120.500 0.072 0.000 2.637 116 R HA 0.438 4.778 4.340 0.000 0.000 0.291 116 R C -2.410 173.921 176.300 0.051 0.000 0.963 116 R CA -1.782 54.351 56.100 0.055 0.000 0.901 116 R CB 0.877 31.209 30.300 0.053 0.000 1.160 116 R HN -0.108 nan 8.270 nan 0.000 0.457 117 P HA -0.097 nan 4.420 nan 0.000 0.264 117 P C 0.635 177.958 177.300 0.037 0.000 1.183 117 P CA 0.340 63.462 63.100 0.036 0.000 0.763 117 P CB 0.707 32.423 31.700 0.028 0.000 0.807 118 S N 1.405 117.128 115.700 0.038 0.000 2.440 118 S HA -0.192 4.278 4.470 0.000 0.000 0.240 118 S C 1.324 175.943 174.600 0.031 0.000 1.014 118 S CA 1.891 60.114 58.200 0.039 0.000 0.980 118 S CB -1.379 61.843 63.200 0.037 0.000 0.775 118 S HN 0.590 nan 8.310 nan 0.000 0.499 119 T N -0.291 114.278 114.554 0.026 0.000 3.086 119 T HA 0.280 4.630 4.350 0.000 0.000 0.250 119 T C 0.842 175.554 174.700 0.019 0.000 1.074 119 T CA 0.118 62.230 62.100 0.020 0.000 0.988 119 T CB -0.244 68.634 68.868 0.016 0.000 0.988 119 T HN 0.574 nan 8.240 nan 0.000 0.530 120 S N 2.630 118.343 115.700 0.022 0.000 2.600 120 S HA 0.484 4.954 4.470 0.000 0.000 0.265 120 S C 0.558 175.169 174.600 0.019 0.000 1.325 120 S CA -1.118 57.094 58.200 0.020 0.000 1.002 120 S CB 0.167 63.381 63.200 0.024 0.000 0.921 120 S HN 0.595 nan 8.310 nan 0.000 0.554 121 M N 0.810 120.419 119.600 0.015 0.000 2.238 121 M HA 0.347 4.828 4.480 0.000 0.000 0.347 121 M C 0.053 176.363 176.300 0.016 0.000 1.173 121 M CA 0.216 55.524 55.300 0.012 0.000 1.147 121 M CB -0.021 32.584 32.600 0.008 0.000 1.547 121 M HN 0.793 nan 8.290 nan 0.000 0.455 122 S N 0.645 116.353 115.700 0.013 0.000 3.614 122 S HA -0.117 4.353 4.470 0.000 0.000 0.360 122 S C 0.357 174.978 174.600 0.034 0.000 1.023 122 S CA 0.536 58.747 58.200 0.018 0.000 1.114 122 S CB -2.021 61.188 63.200 0.015 0.000 0.907 122 S HN 1.160 nan 8.310 nan 0.000 0.470 123 A N 1.344 124.186 122.820 0.037 0.000 2.531 123 A HA 0.321 4.641 4.320 0.000 0.000 0.236 123 A C 1.259 178.887 177.584 0.074 0.000 1.062 123 A CA 0.423 52.492 52.037 0.052 0.000 0.760 123 A CB 0.241 19.270 19.000 0.047 0.000 0.995 123 A HN 0.579 nan 8.150 nan 0.000 0.501 124 D N 2.320 122.774 120.400 0.090 0.000 2.346 124 D HA 0.007 4.647 4.640 0.000 0.000 0.206 124 D C 1.514 177.896 176.300 0.135 0.000 1.001 124 D CA 0.911 54.986 54.000 0.125 0.000 0.871 124 D CB -0.811 40.064 40.800 0.125 0.000 0.943 124 D HN 0.561 nan 8.370 nan 0.000 0.518 125 G N 2.219 111.083 108.800 0.106 0.000 2.491 125 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 125 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 125 G C -0.575 174.395 174.900 0.117 0.000 1.180 125 G CA 0.962 46.121 45.100 0.097 0.000 0.774 125 G HN 0.327 nan 8.290 nan 0.000 0.562 126 P HA -0.152 nan 4.420 nan 0.000 0.214 126 P C 1.637 179.081 177.300 0.240 0.000 1.163 126 P CA 0.880 64.068 63.100 0.147 0.000 0.889 126 P CB -0.170 31.596 31.700 0.109 0.000 0.790 127 F N 0.152 120.139 119.950 0.060 0.000 2.234 127 F HA -0.104 4.424 4.527 0.000 0.000 0.299 127 F C 1.798 177.675 175.800 0.129 0.000 1.087 127 F CA 1.154 59.207 58.000 0.088 0.000 1.340 127 F CB -1.000 38.031 39.000 0.051 0.000 1.031 127 F HN -0.162 nan 8.300 nan 0.000 0.500 128 N N 0.473 119.234 118.700 0.102 0.000 2.120 128 N HA -0.172 4.568 4.740 0.000 0.000 0.188 128 N C 2.247 177.743 175.510 -0.023 0.000 1.024 128 N CA 1.088 54.124 53.050 -0.023 0.000 0.852 128 N CB -0.791 37.715 38.487 0.030 0.000 1.003 128 N HN 0.287 nan 8.380 nan 0.000 0.424 129 L N 0.096 121.350 121.223 0.052 0.000 2.046 129 L HA -0.196 4.144 4.340 0.000 0.000 0.208 129 L C 2.105 179.008 176.870 0.055 0.000 1.077 129 L CA 1.632 56.502 54.840 0.051 0.000 0.747 129 L CB -0.829 41.279 42.059 0.082 0.000 0.896 129 L HN 0.189 nan 8.230 nan 0.000 0.432 130 Y N 1.385 121.681 120.300 -0.008 0.000 2.165 130 Y HA -0.281 4.269 4.550 0.000 0.000 0.286 130 Y C 2.403 178.251 175.900 -0.088 0.000 1.155 130 Y CA 2.210 60.309 58.100 -0.001 0.000 1.164 130 Y CB -0.256 38.269 38.460 0.108 0.000 0.978 130 Y HN 0.303 nan 8.280 nan 0.000 0.513 131 N N 0.311 118.927 118.700 -0.139 0.000 2.309 131 N HA -0.104 4.636 4.740 0.000 0.000 0.182 131 N C 1.830 177.209 175.510 -0.219 0.000 1.018 131 N CA 1.181 54.066 53.050 -0.276 0.000 0.876 131 N CB -0.486 37.767 38.487 -0.389 0.000 0.972 131 N HN 0.554 nan 8.380 nan 0.000 0.434 132 A N 0.234 122.963 122.820 -0.152 0.000 1.930 132 A HA 0.001 4.321 4.320 0.000 0.000 0.215 132 A C 2.396 179.913 177.584 -0.112 0.000 1.176 132 A CA 0.835 52.806 52.037 -0.111 0.000 0.632 132 A CB -0.477 18.482 19.000 -0.067 0.000 0.819 132 A HN 0.078 nan 8.150 nan 0.000 0.445 133 V N -0.346 119.487 119.914 -0.135 0.000 2.358 133 V HA -0.205 3.915 4.120 0.000 0.000 0.246 133 V C 2.558 178.546 176.094 -0.178 0.000 1.047 133 V CA 1.842 64.061 62.300 -0.135 0.000 1.035 133 V CB -0.775 30.973 31.823 -0.125 0.000 0.658 133 V HN 0.348 nan 8.190 nan 0.000 0.452 134 V N 0.145 119.890 119.914 -0.282 0.000 2.255 134 V HA -0.314 3.806 4.120 0.000 0.000 0.247 134 V C 2.604 178.610 176.094 -0.148 0.000 1.051 134 V CA 2.809 64.954 62.300 -0.258 0.000 1.018 134 V CB -1.059 30.555 31.823 -0.348 0.000 0.641 134 V HN 0.623 nan 8.190 nan 0.000 0.445 135 T N 0.437 114.910 114.554 -0.135 0.000 2.652 135 T HA -0.206 4.144 4.350 0.000 0.000 0.267 135 T C 2.044 176.727 174.700 -0.028 0.000 1.039 135 T CA 1.771 63.833 62.100 -0.063 0.000 1.153 135 T CB -0.565 68.266 68.868 -0.062 0.000 0.863 135 T HN 0.582 nan 8.240 nan 0.000 0.428 136 A N 1.179 123.970 122.820 -0.047 0.000 1.978 136 A HA 0.120 4.440 4.320 0.000 0.000 0.220 136 A C 2.468 180.027 177.584 -0.042 0.000 1.170 136 A CA 1.864 53.881 52.037 -0.033 0.000 0.636 136 A CB -0.812 18.169 19.000 -0.033 0.000 0.810 136 A HN 0.537 nan 8.150 nan 0.000 0.448 137 A N -0.997 121.788 122.820 -0.058 0.000 2.132 137 A HA 0.123 4.443 4.320 0.000 0.000 0.213 137 A C 0.908 178.472 177.584 -0.034 0.000 1.154 137 A CA 0.452 52.456 52.037 -0.056 0.000 0.753 137 A CB -0.179 18.778 19.000 -0.072 0.000 0.826 137 A HN 0.404 nan 8.150 nan 0.000 0.469 138 D N 0.457 120.847 120.400 -0.017 0.000 2.401 138 D HA 0.057 4.697 4.640 0.000 0.000 0.254 138 D C 0.733 177.049 176.300 0.026 0.000 1.192 138 D CA 0.026 54.035 54.000 0.015 0.000 0.885 138 D CB 0.754 41.587 40.800 0.056 0.000 1.147 138 D HN -0.072 nan 8.370 nan 0.000 0.478 139 K N 3.114 123.524 120.400 0.016 0.000 2.209 139 K HA -0.092 4.228 4.320 0.000 0.000 0.204 139 K C 1.500 178.105 176.600 0.009 0.000 1.048 139 K CA 0.821 57.112 56.287 0.006 0.000 0.940 139 K CB -0.378 32.123 32.500 0.001 0.000 0.729 139 K HN 0.518 nan 8.250 nan 0.000 0.451 140 A N 0.461 123.310 122.820 0.047 0.000 2.216 140 A HA -0.034 4.286 4.320 0.000 0.000 0.214 140 A C 2.051 179.592 177.584 -0.071 0.000 1.160 140 A CA 1.142 53.200 52.037 0.035 0.000 0.725 140 A CB -0.231 18.858 19.000 0.149 0.000 0.784 140 A HN 0.156 nan 8.150 nan 0.000 0.472 141 S N -0.255 115.449 115.700 0.006 0.000 2.496 141 S HA 0.342 4.812 4.470 0.000 0.000 0.224 141 S C 1.213 175.730 174.600 -0.138 0.000 0.996 141 S CA 0.316 58.468 58.200 -0.079 0.000 0.927 141 S CB -0.253 63.006 63.200 0.098 0.000 0.774 141 S HN 0.757 nan 8.310 nan 0.000 0.524 142 A N 1.988 124.754 122.820 -0.091 0.000 2.448 142 A HA 0.320 4.640 4.320 0.000 0.000 0.239 142 A C 0.827 178.352 177.584 -0.099 0.000 1.080 142 A CA -0.216 51.775 52.037 -0.077 0.000 0.779 142 A CB -0.136 18.835 19.000 -0.048 0.000 1.026 142 A HN 0.461 nan 8.150 nan 0.000 0.499 143 N N -0.539 118.116 118.700 -0.075 0.000 2.747 143 N HA -0.156 4.584 4.740 0.000 0.000 0.249 143 N C 0.298 175.782 175.510 -0.044 0.000 1.107 143 N CA 1.344 54.365 53.050 -0.049 0.000 0.707 143 N CB -0.506 37.957 38.487 -0.039 0.000 1.054 143 N HN 0.757 nan 8.380 nan 0.000 0.555 144 R N -0.061 120.376 120.500 -0.104 0.000 2.535 144 R HA 0.305 4.645 4.340 0.000 0.000 0.323 144 R C 1.087 177.284 176.300 -0.170 0.000 0.979 144 R CA 0.420 56.471 56.100 -0.080 0.000 1.120 144 R CB 0.964 31.151 30.300 -0.188 0.000 1.306 144 R HN 0.312 nan 8.270 nan 0.000 0.540 145 G N 0.876 109.411 108.800 -0.441 0.000 2.760 145 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 145 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 145 G C -0.402 174.291 174.900 -0.344 0.000 1.359 145 G CA -0.747 43.872 45.100 -0.801 0.000 0.861 145 G HN -0.003 nan 8.290 nan 0.000 0.541 146 V N 0.882 120.627 119.914 -0.282 0.000 2.572 146 V HA 0.471 4.591 4.120 0.000 0.000 0.291 146 V C 1.093 177.123 176.094 -0.107 0.000 1.039 146 V CA 0.243 62.451 62.300 -0.154 0.000 1.055 146 V CB 0.770 32.512 31.823 -0.134 0.000 0.969 146 V HN 0.645 nan 8.190 nan 0.000 0.482 147 L N 4.990 126.163 121.223 -0.084 0.000 2.333 147 L HA 0.692 5.032 4.340 0.000 0.000 0.269 147 L C -0.641 176.179 176.870 -0.083 0.000 1.010 147 L CA -0.889 53.912 54.840 -0.064 0.000 0.818 147 L CB 2.195 44.231 42.059 -0.037 0.000 1.306 147 L HN 0.299 nan 8.230 nan 0.000 0.430 148 V N 2.453 122.310 119.914 -0.095 0.000 2.444 148 V HA 0.401 4.521 4.120 0.000 0.000 0.294 148 V C -0.340 175.675 176.094 -0.132 0.000 1.022 148 V CA -0.590 61.620 62.300 -0.151 0.000 0.850 148 V CB 2.147 33.843 31.823 -0.213 0.000 0.992 148 V HN 0.393 nan 8.190 nan 0.000 0.426 149 V N 6.727 126.559 119.914 -0.136 0.000 2.384 149 V HA 0.687 4.807 4.120 0.000 0.000 0.287 149 V C -0.142 175.882 176.094 -0.117 0.000 1.020 149 V CA -0.267 61.962 62.300 -0.118 0.000 0.850 149 V CB 1.550 33.305 31.823 -0.113 0.000 0.987 149 V HN 0.769 nan 8.190 nan 0.000 0.436 150 M N 3.366 122.921 119.600 -0.076 0.000 2.471 150 M HA 0.384 4.864 4.480 0.000 0.000 0.284 150 M C 0.015 176.336 176.300 0.036 0.000 1.203 150 M CA -0.797 54.496 55.300 -0.011 0.000 0.915 150 M CB 1.336 33.965 32.600 0.047 0.000 1.734 150 M HN 0.665 nan 8.290 nan 0.000 0.485 151 N N 2.337 121.076 118.700 0.065 0.000 2.699 151 N HA -0.200 4.540 4.740 0.000 0.000 0.256 151 N C -0.699 174.861 175.510 0.083 0.000 0.993 151 N CA 1.633 54.742 53.050 0.098 0.000 0.759 151 N CB -0.792 37.774 38.487 0.131 0.000 0.906 151 N HN 0.753 nan 8.380 nan 0.000 0.541 152 D N -2.748 117.650 120.400 -0.003 0.000 3.076 152 D HA -0.166 4.474 4.640 0.000 0.000 0.218 152 D C -0.560 175.738 176.300 -0.004 0.000 1.156 152 D CA 1.753 55.743 54.000 -0.017 0.000 0.921 152 D CB -1.715 39.156 40.800 0.119 0.000 1.113 152 D HN 0.550 nan 8.370 nan 0.000 0.418 153 T N -0.534 113.992 114.554 -0.047 0.000 2.876 153 T HA 0.615 4.965 4.350 0.000 0.000 0.289 153 T C 0.081 174.681 174.700 -0.165 0.000 1.014 153 T CA -0.658 61.358 62.100 -0.140 0.000 0.986 153 T CB 2.834 71.657 68.868 -0.075 0.000 1.021 153 T HN -0.147 nan 8.240 nan 0.000 0.458 154 V N 4.050 123.829 119.914 -0.225 0.000 2.370 154 V HA 0.526 4.646 4.120 0.000 0.000 0.279 154 V C -0.523 175.519 176.094 -0.087 0.000 1.029 154 V CA -0.635 61.591 62.300 -0.124 0.000 0.870 154 V CB 0.784 32.561 31.823 -0.077 0.000 0.984 154 V HN 0.662 nan 8.190 nan 0.000 0.451 155 L N 4.318 125.510 121.223 -0.052 0.000 2.386 155 L HA 0.534 4.874 4.340 0.000 0.000 0.271 155 L C -0.238 176.624 176.870 -0.014 0.000 0.993 155 L CA -0.784 54.039 54.840 -0.028 0.000 0.819 155 L CB 2.197 44.248 42.059 -0.013 0.000 1.294 155 L HN 0.789 nan 8.230 nan 0.000 0.414 156 D N 1.203 121.607 120.400 0.006 0.000 2.345 156 D HA 0.195 4.835 4.640 0.000 0.000 0.247 156 D C 1.241 177.545 176.300 0.007 0.000 1.108 156 D CA -0.247 53.759 54.000 0.011 0.000 0.894 156 D CB 1.741 42.563 40.800 0.036 0.000 1.203 156 D HN 0.594 nan 8.370 nan 0.000 0.430 157 G N 2.055 110.858 108.800 0.006 0.000 2.470 157 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 157 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 157 G C 1.450 176.363 174.900 0.021 0.000 1.121 157 G CA 0.368 45.477 45.100 0.016 0.000 0.766 157 G HN 0.564 nan 8.290 nan 0.000 0.553 158 R N -0.021 120.474 120.500 -0.009 0.000 2.056 158 R HA -0.037 4.303 4.340 0.000 0.000 0.227 158 R C 1.972 178.141 176.300 -0.217 0.000 1.149 158 R CA 1.607 57.553 56.100 -0.256 0.000 0.937 158 R CB -0.335 29.875 30.300 -0.150 0.000 0.835 158 R HN 0.244 nan 8.270 nan 0.000 0.430 159 D N -0.020 120.343 120.400 -0.062 0.000 2.347 159 D HA -0.039 4.601 4.640 0.000 0.000 0.215 159 D C -0.119 176.194 176.300 0.022 0.000 0.976 159 D CA 0.057 54.058 54.000 0.002 0.000 0.884 159 D CB 0.297 41.154 40.800 0.095 0.000 0.915 159 D HN -0.053 nan 8.370 nan 0.000 0.526 160 V N 0.296 120.226 119.914 0.027 0.000 2.521 160 V HA 0.317 4.437 4.120 0.000 0.000 0.286 160 V C 0.160 176.331 176.094 0.128 0.000 1.034 160 V CA 0.608 62.960 62.300 0.087 0.000 1.045 160 V CB 1.035 32.908 31.823 0.083 0.000 0.974 160 V HN 0.149 nan 8.190 nan 0.000 0.480 161 T N 5.509 120.153 114.554 0.150 0.000 2.865 161 T HA 0.381 4.731 4.350 0.000 0.000 0.294 161 T C -0.773 173.947 174.700 0.034 0.000 1.119 161 T CA -0.799 61.377 62.100 0.127 0.000 1.007 161 T CB 1.586 70.487 68.868 0.055 0.000 1.225 161 T HN 0.811 nan 8.240 nan 0.000 0.515 162 K N 1.632 121.975 120.400 -0.095 0.000 2.276 162 K HA 0.390 4.710 4.320 0.000 0.000 0.285 162 K C 0.502 176.963 176.600 -0.232 0.000 1.062 162 K CA -0.139 55.896 56.287 -0.421 0.000 0.918 162 K CB 0.748 33.012 32.500 -0.393 0.000 1.055 162 K HN 0.600 nan 8.250 nan 0.000 0.477 163 T N 2.551 116.956 114.554 -0.249 0.000 3.023 163 T HA 0.050 4.400 4.350 0.000 0.000 0.249 163 T C -0.337 174.302 174.700 -0.102 0.000 1.050 163 T CA 0.246 62.271 62.100 -0.126 0.000 1.088 163 T CB 0.015 68.829 68.868 -0.090 0.000 0.946 163 T HN 0.695 nan 8.240 nan 0.000 0.480 164 N N -0.580 118.040 118.700 -0.132 0.000 2.242 164 N HA 0.259 4.999 4.740 0.000 0.000 0.292 164 N C 0.999 176.453 175.510 -0.094 0.000 1.125 164 N CA -0.122 52.877 53.050 -0.086 0.000 0.783 164 N CB 1.798 40.249 38.487 -0.061 0.000 1.558 164 N HN -0.056 nan 8.380 nan 0.000 0.472 165 T N -1.972 112.547 114.554 -0.058 0.000 2.915 165 T HA -0.095 4.256 4.350 0.000 0.000 0.269 165 T C 1.264 175.945 174.700 -0.033 0.000 1.071 165 T CA 1.916 63.989 62.100 -0.046 0.000 1.132 165 T CB -0.420 68.430 68.868 -0.029 0.000 0.878 165 T HN 0.679 nan 8.240 nan 0.000 0.479 166 T N -2.856 111.682 114.554 -0.026 0.000 2.993 166 T HA 0.197 4.548 4.350 0.000 0.000 0.260 166 T C 0.131 174.832 174.700 0.002 0.000 0.939 166 T CA -0.281 61.815 62.100 -0.007 0.000 0.886 166 T CB -0.027 68.841 68.868 -0.000 0.000 1.209 166 T HN 0.245 nan 8.240 nan 0.000 0.518 167 D N 2.674 123.069 120.400 -0.008 0.000 2.389 167 D HA 0.160 4.800 4.640 0.000 0.000 0.247 167 D C 1.880 178.195 176.300 0.025 0.000 1.128 167 D CA 0.051 54.056 54.000 0.008 0.000 0.884 167 D CB 1.953 42.752 40.800 -0.001 0.000 1.194 167 D HN 0.113 nan 8.370 nan 0.000 0.441 168 V N 2.534 122.479 119.914 0.051 0.000 2.568 168 V HA -0.137 3.983 4.120 0.000 0.000 0.253 168 V C 1.710 177.864 176.094 0.100 0.000 1.072 168 V CA 1.784 64.135 62.300 0.084 0.000 1.084 168 V CB -1.228 30.649 31.823 0.090 0.000 0.676 168 V HN 0.560 nan 8.190 nan 0.000 0.469 169 A N -0.323 122.541 122.820 0.075 0.000 2.327 169 A HA 0.145 4.465 4.320 0.000 0.000 0.228 169 A C 2.067 179.682 177.584 0.052 0.000 1.275 169 A CA 0.903 52.990 52.037 0.083 0.000 0.875 169 A CB -0.801 18.242 19.000 0.071 0.000 0.925 169 A HN 0.526 nan 8.150 nan 0.000 0.493 170 T N -0.797 113.753 114.554 -0.005 0.000 2.833 170 T HA -0.051 4.300 4.350 0.000 0.000 0.269 170 T C 0.222 174.797 174.700 -0.209 0.000 1.054 170 T CA 0.794 62.808 62.100 -0.143 0.000 1.135 170 T CB -0.560 68.143 68.868 -0.275 0.000 0.869 170 T HN 0.335 nan 8.240 nan 0.000 0.466 171 F N 2.796 122.763 119.950 0.029 0.000 2.494 171 F HA 0.373 4.900 4.527 0.000 0.000 0.369 171 F C 0.665 176.475 175.800 0.018 0.000 1.098 171 F CA -0.094 57.918 58.000 0.020 0.000 1.154 171 F CB 0.451 39.459 39.000 0.013 0.000 1.103 171 F HN -0.026 nan 8.300 nan 0.000 0.549 172 K N 1.469 121.951 120.400 0.138 0.000 2.477 172 K HA 0.445 4.765 4.320 0.000 0.000 0.255 172 K C -0.899 175.751 176.600 0.084 0.000 0.952 172 K CA -1.066 55.279 56.287 0.097 0.000 0.826 172 K CB 2.053 34.587 32.500 0.057 0.000 1.331 172 K HN 0.176 nan 8.250 nan 0.000 0.437 173 S N 1.823 117.562 115.700 0.066 0.000 2.642 173 S HA 0.029 4.499 4.470 0.000 0.000 0.309 173 S C 1.251 175.875 174.600 0.039 0.000 1.125 173 S CA -0.640 57.596 58.200 0.059 0.000 1.055 173 S CB 0.138 63.377 63.200 0.064 0.000 1.157 173 S HN 0.525 nan 8.310 nan 0.000 0.513 174 V N 0.989 120.915 119.914 0.020 0.000 3.141 174 V HA -0.024 4.096 4.120 0.000 0.000 0.265 174 V C 1.286 177.342 176.094 -0.063 0.000 1.126 174 V CA 1.099 63.392 62.300 -0.010 0.000 1.141 174 V CB -0.454 31.362 31.823 -0.011 0.000 0.743 174 V HN 0.605 nan 8.190 nan 0.000 0.492 175 N N -0.617 118.027 118.700 -0.094 0.000 2.571 175 N HA 0.119 4.860 4.740 0.000 0.000 0.195 175 N C 1.249 176.466 175.510 -0.490 0.000 1.040 175 N CA 1.208 54.068 53.050 -0.318 0.000 0.890 175 N CB 0.161 38.435 38.487 -0.355 0.000 1.233 175 N HN 0.617 nan 8.380 nan 0.000 0.435 176 Y N 0.382 120.686 120.300 0.008 0.000 2.500 176 Y HA 0.405 4.955 4.550 0.000 0.000 0.246 176 Y C 1.279 177.190 175.900 0.017 0.000 1.146 176 Y CA 0.105 58.211 58.100 0.011 0.000 1.230 176 Y CB 0.735 39.196 38.460 0.002 0.000 1.214 176 Y HN 0.045 nan 8.280 nan 0.000 0.526 177 G N 1.404 110.275 108.800 0.118 0.000 2.757 177 G HA2 -0.161 3.799 3.960 0.000 0.000 0.638 177 G HA3 -0.161 3.799 3.960 0.000 0.000 0.638 177 G C -2.929 172.007 174.900 0.060 0.000 1.344 177 G CA -0.901 44.250 45.100 0.085 0.000 0.855 177 G HN 0.001 nan 8.290 nan 0.000 0.537 178 P HA 0.543 nan 4.420 nan 0.000 0.281 178 P C 0.596 177.862 177.300 -0.056 0.000 1.264 178 P CA -0.612 62.442 63.100 -0.076 0.000 0.824 178 P CB 1.369 32.915 31.700 -0.256 0.000 1.092 179 L N -0.092 121.113 121.223 -0.031 0.000 2.209 179 L HA 0.356 4.696 4.340 0.000 0.000 0.207 179 L C 1.426 178.358 176.870 0.104 0.000 1.094 179 L CA 1.372 56.261 54.840 0.082 0.000 0.790 179 L CB -1.088 41.063 42.059 0.154 0.000 0.932 179 L HN 0.706 nan 8.230 nan 0.000 0.447 180 G N -3.106 105.603 108.800 -0.152 0.000 2.579 180 G HA2 0.408 4.368 3.960 0.000 0.000 0.292 180 G HA3 0.408 4.368 3.960 0.000 0.000 0.292 180 G C -2.052 172.509 174.900 -0.564 0.000 1.484 180 G CA -0.498 44.410 45.100 -0.320 0.000 0.813 180 G HN -0.223 nan 8.290 nan 0.000 0.515 181 Y N -0.437 119.728 120.300 -0.226 0.000 2.446 181 Y HA 0.692 5.242 4.550 0.000 0.000 0.338 181 Y C 0.627 176.202 175.900 -0.542 0.000 1.055 181 Y CA -0.784 57.144 58.100 -0.285 0.000 1.101 181 Y CB 2.145 40.517 38.460 -0.146 0.000 1.221 181 Y HN 0.361 nan 8.280 nan 0.000 0.460 182 I N 3.392 123.742 120.570 -0.367 0.000 2.378 182 I HA 0.376 4.546 4.170 0.000 0.000 0.291 182 I C -1.187 174.691 176.117 -0.399 0.000 0.992 182 I CA -0.658 60.403 61.300 -0.398 0.000 1.154 182 I CB 0.938 38.798 38.000 -0.235 0.000 1.315 182 I HN 0.666 nan 8.210 nan 0.000 0.448 183 H N 3.672 122.785 119.070 0.072 0.000 2.759 183 H HA 0.373 4.929 4.556 0.000 0.000 0.354 183 H C -0.388 175.008 175.328 0.113 0.000 1.074 183 H CA -1.132 54.981 56.048 0.108 0.000 1.226 183 H CB 0.894 30.703 29.762 0.077 0.000 1.648 183 H HN 0.543 nan 8.280 nan 0.000 0.529 184 N N 1.739 120.602 118.700 0.272 0.000 2.727 184 N HA -0.192 4.548 4.740 0.000 0.000 0.249 184 N C 1.086 176.716 175.510 0.199 0.000 1.048 184 N CA 1.317 54.499 53.050 0.221 0.000 0.714 184 N CB -0.830 37.754 38.487 0.161 0.000 0.959 184 N HN 1.211 nan 8.380 nan 0.000 0.544 185 G N -1.314 107.616 108.800 0.216 0.000 2.168 185 G HA2 -0.371 3.589 3.960 0.000 0.000 0.257 185 G HA3 -0.371 3.589 3.960 0.000 0.000 0.257 185 G C -0.007 174.905 174.900 0.021 0.000 0.997 185 G CA 0.988 46.160 45.100 0.119 0.000 0.708 185 G HN 0.528 nan 8.290 nan 0.000 0.520 186 K N -0.600 119.809 120.400 0.015 0.000 2.316 186 K HA 0.706 5.026 4.320 0.000 0.000 0.251 186 K C -0.221 176.315 176.600 -0.107 0.000 0.934 186 K CA -0.932 55.343 56.287 -0.020 0.000 0.802 186 K CB 1.907 34.428 32.500 0.035 0.000 1.171 186 K HN 0.147 nan 8.250 nan 0.000 0.426 187 I N 1.495 121.970 120.570 -0.159 0.000 2.378 187 I HA 0.117 4.287 4.170 0.000 0.000 0.291 187 I C -0.573 175.407 176.117 -0.228 0.000 0.992 187 I CA -0.613 60.496 61.300 -0.319 0.000 1.154 187 I CB 1.578 39.231 38.000 -0.578 0.000 1.315 187 I HN 0.499 nan 8.210 nan 0.000 0.448 188 D N 6.316 126.610 120.400 -0.177 0.000 2.485 188 D HA 0.179 4.819 4.640 0.000 0.000 0.221 188 D C -0.946 175.326 176.300 -0.047 0.000 1.112 188 D CA -0.275 53.709 54.000 -0.027 0.000 0.911 188 D CB 0.221 41.079 40.800 0.096 0.000 1.019 188 D HN 0.122 nan 8.370 nan 0.000 0.516 189 Y N 1.790 122.101 120.300 0.019 0.000 2.402 189 Y HA 0.189 4.739 4.550 0.000 0.000 0.333 189 Y C 1.535 177.450 175.900 0.025 0.000 1.076 189 Y CA 0.267 58.369 58.100 0.004 0.000 1.299 189 Y CB 1.261 39.715 38.460 -0.010 0.000 1.197 189 Y HN 0.396 nan 8.280 nan 0.000 0.517 190 Q N 2.670 122.589 119.800 0.198 0.000 2.127 190 Q HA 0.266 4.606 4.340 0.000 0.000 0.222 190 Q C -0.300 175.761 176.000 0.103 0.000 0.794 190 Q CA 0.007 55.889 55.803 0.133 0.000 1.010 190 Q CB 1.004 29.818 28.738 0.127 0.000 1.170 190 Q HN 0.530 nan 8.270 nan 0.000 0.479 191 R N -0.460 120.105 120.500 0.108 0.000 2.663 191 R HA 0.510 4.850 4.340 0.000 0.000 0.267 191 R C -1.114 175.201 176.300 0.025 0.000 1.038 191 R CA -0.340 55.797 56.100 0.061 0.000 0.886 191 R CB 1.841 32.179 30.300 0.064 0.000 1.249 191 R HN -0.086 nan 8.270 nan 0.000 0.463 192 T N 1.572 116.121 114.554 -0.009 0.000 2.923 192 T HA 0.603 4.953 4.350 0.000 0.000 0.311 192 T C -2.630 172.050 174.700 -0.034 0.000 1.183 192 T CA -1.390 60.690 62.100 -0.034 0.000 1.020 192 T CB 1.582 70.413 68.868 -0.063 0.000 1.165 192 T HN 0.263 nan 8.240 nan 0.000 0.482 193 P HA 0.445 nan 4.420 nan 0.000 0.275 193 P C -0.001 177.213 177.300 -0.142 0.000 1.228 193 P CA -0.451 62.608 63.100 -0.067 0.000 0.786 193 P CB 0.702 32.405 31.700 0.005 0.000 0.927 194 A N 2.492 125.201 122.820 -0.186 0.000 1.984 194 A HA 0.033 4.353 4.320 0.000 0.000 0.214 194 A C 0.977 178.415 177.584 -0.243 0.000 1.173 194 A CA 0.447 52.364 52.037 -0.199 0.000 0.673 194 A CB -0.172 18.717 19.000 -0.186 0.000 0.830 194 A HN 0.357 nan 8.150 nan 0.000 0.453 195 R N 1.824 122.180 120.500 -0.240 0.000 2.449 195 R HA 0.152 4.492 4.340 0.000 0.000 0.296 195 R C -0.469 175.633 176.300 -0.329 0.000 1.047 195 R CA 0.119 56.081 56.100 -0.230 0.000 1.018 195 R CB 0.205 30.429 30.300 -0.126 0.000 0.962 195 R HN 0.398 nan 8.270 nan 0.000 0.428 196 K N 3.835 124.059 120.400 -0.295 0.000 2.485 196 K HA -0.014 4.306 4.320 0.000 0.000 0.277 196 K C 0.592 177.181 176.600 -0.018 0.000 0.990 196 K CA 0.677 56.822 56.287 -0.237 0.000 0.994 196 K CB 0.295 32.711 32.500 -0.141 0.000 0.906 196 K HN 0.761 nan 8.250 nan 0.000 0.488 197 H N -1.283 117.842 119.070 0.091 0.000 3.161 197 H HA 0.277 4.833 4.556 0.000 0.000 0.285 197 H C 0.452 175.778 175.328 -0.003 0.000 1.588 197 H CA -0.706 55.380 56.048 0.063 0.000 1.218 197 H CB 0.515 30.304 29.762 0.044 0.000 1.841 197 H HN 0.763 nan 8.280 nan 0.000 0.623 198 T N -0.369 114.259 114.554 0.125 0.000 13.111 198 T HA -0.391 3.959 4.350 0.000 0.000 0.393 198 T C 1.730 176.430 174.700 -0.001 0.000 1.464 198 T CA 3.032 65.130 62.100 -0.002 0.000 2.201 198 T CB -2.194 66.644 68.868 -0.050 0.000 2.606 198 T HN 1.213 nan 8.240 nan 0.000 0.364 199 S N 1.262 116.963 115.700 0.002 0.000 2.547 199 S HA 0.005 4.475 4.470 0.000 0.000 0.235 199 S C 1.389 175.977 174.600 -0.020 0.000 0.980 199 S CA 1.219 59.407 58.200 -0.020 0.000 0.941 199 S CB -0.380 62.810 63.200 -0.017 0.000 0.763 199 S HN 0.683 nan 8.310 nan 0.000 0.532 200 D N 2.254 122.665 120.400 0.018 0.000 2.317 200 D HA 0.016 4.656 4.640 0.000 0.000 0.211 200 D C 1.192 177.510 176.300 0.029 0.000 0.966 200 D CA 0.962 54.979 54.000 0.029 0.000 0.876 200 D CB -0.056 40.773 40.800 0.049 0.000 0.927 200 D HN 0.682 nan 8.370 nan 0.000 0.519 201 T N -0.762 113.739 114.554 -0.088 0.000 2.849 201 T HA 0.237 4.587 4.350 0.000 0.000 0.284 201 T C -1.842 172.553 174.700 -0.510 0.000 1.004 201 T CA -1.268 60.555 62.100 -0.462 0.000 1.021 201 T CB 2.241 70.751 68.868 -0.598 0.000 1.013 201 T HN -0.175 nan 8.240 nan 0.000 0.527 202 P HA 0.230 nan 4.420 nan 0.000 0.262 202 P C -0.453 176.537 177.300 -0.516 0.000 1.304 202 P CA -0.331 62.426 63.100 -0.571 0.000 0.859 202 P CB -0.095 31.296 31.700 -0.515 0.000 1.310 203 F N 1.349 121.152 119.950 -0.246 0.000 2.382 203 F HA 0.455 4.982 4.527 0.000 0.000 0.331 203 F C 0.946 176.644 175.800 -0.170 0.000 1.121 203 F CA -0.590 57.279 58.000 -0.219 0.000 1.183 203 F CB 0.226 39.044 39.000 -0.305 0.000 1.207 203 F HN -0.191 nan 8.300 nan 0.000 0.555 204 D N 0.851 121.295 120.400 0.073 0.000 2.375 204 D HA 0.226 4.866 4.640 0.000 0.000 0.241 204 D C 0.245 176.554 176.300 0.015 0.000 1.361 204 D CA -0.381 53.627 54.000 0.012 0.000 0.995 204 D CB 1.370 42.172 40.800 0.003 0.000 1.312 204 D HN 0.297 nan 8.370 nan 0.000 0.576 205 V N 1.942 121.855 119.914 -0.000 0.000 3.129 205 V HA 0.017 4.137 4.120 0.000 0.000 0.259 205 V C 1.883 177.998 176.094 0.035 0.000 1.116 205 V CA 1.449 63.769 62.300 0.033 0.000 1.127 205 V CB -0.538 31.327 31.823 0.071 0.000 0.742 205 V HN 0.492 nan 8.190 nan 0.000 0.474 206 S N 0.685 116.395 115.700 0.017 0.000 2.440 206 S HA -0.178 4.292 4.470 0.000 0.000 0.238 206 S C 1.766 176.376 174.600 0.017 0.000 1.010 206 S CA 1.659 59.868 58.200 0.015 0.000 0.972 206 S CB -0.594 62.609 63.200 0.006 0.000 0.774 206 S HN 0.736 nan 8.310 nan 0.000 0.501 207 K N 0.166 120.577 120.400 0.019 0.000 2.358 207 K HA 0.389 4.709 4.320 0.000 0.000 0.197 207 K C -0.427 176.187 176.600 0.022 0.000 1.025 207 K CA -0.066 56.232 56.287 0.017 0.000 1.104 207 K CB 0.254 32.763 32.500 0.015 0.000 0.855 207 K HN 0.392 nan 8.250 nan 0.000 0.531 208 L N 0.974 122.216 121.223 0.031 0.000 2.307 208 L HA 0.296 4.636 4.340 0.000 0.000 0.284 208 L C 0.559 177.448 176.870 0.033 0.000 1.023 208 L CA -0.625 54.237 54.840 0.035 0.000 0.810 208 L CB 1.392 43.483 42.059 0.054 0.000 1.231 208 L HN 0.001 nan 8.230 nan 0.000 0.423 209 N N 1.492 120.204 118.700 0.020 0.000 2.282 209 N HA 0.043 4.783 4.740 0.000 0.000 0.185 209 N C -0.170 175.342 175.510 0.003 0.000 1.099 209 N CA 0.229 53.285 53.050 0.011 0.000 0.878 209 N CB 0.886 39.374 38.487 0.003 0.000 0.993 209 N HN 0.779 nan 8.380 nan 0.000 0.481 210 E N -0.543 119.661 120.200 0.007 0.000 2.445 210 E HA 0.443 4.793 4.350 0.000 0.000 0.279 210 E C -1.354 175.252 176.600 0.010 0.000 1.018 210 E CA -0.752 55.645 56.400 -0.006 0.000 0.816 210 E CB 1.348 31.033 29.700 -0.024 0.000 1.356 210 E HN -0.178 nan 8.360 nan 0.000 0.462 211 L N 0.667 121.890 121.223 -0.000 0.000 2.354 211 L HA 0.540 4.880 4.340 0.000 0.000 0.269 211 L C -2.346 174.513 176.870 -0.018 0.000 1.005 211 L CA -2.450 52.402 54.840 0.019 0.000 0.819 211 L CB 1.944 44.041 42.059 0.064 0.000 1.311 211 L HN 0.482 nan 8.230 nan 0.000 0.423 212 P HA 0.003 nan 4.420 nan 0.000 0.265 212 P C -1.072 176.182 177.300 -0.077 0.000 1.187 212 P CA -0.030 63.046 63.100 -0.040 0.000 0.766 212 P CB 0.344 32.041 31.700 -0.004 0.000 0.820 213 K N 1.690 121.973 120.400 -0.195 0.000 2.338 213 K HA 0.306 4.626 4.320 0.000 0.000 0.290 213 K C -0.716 175.796 176.600 -0.148 0.000 1.069 213 K CA -0.202 55.853 56.287 -0.387 0.000 0.941 213 K CB 0.259 32.169 32.500 -0.983 0.000 1.023 213 K HN 0.172 nan 8.250 nan 0.000 0.477 214 V N 2.418 122.401 119.914 0.115 0.000 2.531 214 V HA 0.486 4.606 4.120 0.000 0.000 0.301 214 V C 0.357 176.671 176.094 0.368 0.000 1.034 214 V CA -0.922 61.553 62.300 0.292 0.000 0.865 214 V CB 1.883 33.820 31.823 0.189 0.000 0.995 214 V HN 0.913 nan 8.190 nan 0.000 0.424 215 G N 3.935 112.931 108.800 0.326 0.000 2.537 215 G HA2 0.836 4.796 3.960 0.000 0.000 0.323 215 G HA3 0.836 4.796 3.960 0.000 0.000 0.323 215 G C -1.073 173.862 174.900 0.059 0.000 1.207 215 G CA -0.718 44.441 45.100 0.100 0.000 0.976 215 G HN 0.585 nan 8.290 nan 0.000 0.487 216 I N 0.744 121.336 120.570 0.037 0.000 2.436 216 I HA 0.410 4.581 4.170 0.000 0.000 0.289 216 I C -0.141 176.003 176.117 0.045 0.000 1.010 216 I CA -1.059 60.273 61.300 0.054 0.000 1.098 216 I CB 1.926 39.979 38.000 0.089 0.000 1.266 216 I HN 0.371 nan 8.210 nan 0.000 0.434 217 V N 3.162 123.104 119.914 0.045 0.000 2.815 217 V HA 0.545 4.665 4.120 0.000 0.000 0.314 217 V C -1.317 174.865 176.094 0.146 0.000 1.064 217 V CA -0.740 61.606 62.300 0.078 0.000 0.952 217 V CB 2.053 33.891 31.823 0.025 0.000 1.020 217 V HN 0.591 nan 8.190 nan 0.000 0.439 218 Y N 2.333 122.670 120.300 0.062 0.000 2.419 218 Y HA 0.577 5.127 4.550 0.000 0.000 0.328 218 Y C 0.343 176.329 175.900 0.142 0.000 1.162 218 Y CA -0.636 57.534 58.100 0.116 0.000 1.174 218 Y CB 1.906 40.465 38.460 0.166 0.000 1.228 218 Y HN 0.809 nan 8.280 nan 0.000 0.473 219 N N 3.688 122.305 118.700 -0.138 0.000 2.269 219 N HA 0.417 5.157 4.740 0.000 0.000 0.304 219 N C -1.786 173.712 175.510 -0.019 0.000 1.072 219 N CA -0.324 52.639 53.050 -0.145 0.000 0.802 219 N CB 2.629 41.018 38.487 -0.164 0.000 1.348 219 N HN 0.661 nan 8.380 nan 0.000 0.484 220 Y N -1.997 118.268 120.300 -0.058 0.000 2.852 220 Y HA 0.548 5.099 4.550 0.000 0.000 0.350 220 Y C -1.143 174.694 175.900 -0.105 0.000 1.272 220 Y CA -1.520 56.559 58.100 -0.036 0.000 1.086 220 Y CB 0.088 38.580 38.460 0.054 0.000 1.408 220 Y HN 0.445 nan 8.280 nan 0.000 0.447 221 A N 1.376 124.248 122.820 0.087 0.000 2.511 221 A HA 0.315 4.636 4.320 0.000 0.000 0.242 221 A C 0.602 178.017 177.584 -0.283 0.000 1.069 221 A CA 0.722 52.722 52.037 -0.060 0.000 0.763 221 A CB -1.007 18.023 19.000 0.051 0.000 1.001 221 A HN 1.152 nan 8.150 nan 0.000 0.498 222 N N -0.878 117.418 118.700 -0.673 0.000 2.741 222 N HA -0.173 4.567 4.740 0.000 0.000 0.250 222 N C 0.170 175.144 175.510 -0.893 0.000 1.115 222 N CA 0.532 53.136 53.050 -0.742 0.000 0.724 222 N CB -1.148 37.224 38.487 -0.191 0.000 1.090 222 N HN 1.270 nan 8.380 nan 0.000 0.558 223 A N 0.283 122.221 122.820 -1.470 0.000 2.524 223 A HA 0.340 4.660 4.320 0.000 0.000 0.250 223 A C 0.756 178.072 177.584 -0.448 0.000 1.078 223 A CA 0.681 52.033 52.037 -1.141 0.000 0.761 223 A CB 0.474 18.711 19.000 -1.272 0.000 1.012 223 A HN 0.463 nan 8.150 nan 0.000 0.500 224 S N 0.961 116.563 115.700 -0.164 0.000 2.562 224 S HA 0.159 4.629 4.470 0.000 0.000 0.281 224 S C 0.927 175.531 174.600 0.006 0.000 1.333 224 S CA 0.093 58.281 58.200 -0.020 0.000 1.052 224 S CB 0.329 63.550 63.200 0.035 0.000 0.884 224 S HN 0.749 nan 8.310 nan 0.000 0.506 225 D N 4.247 124.673 120.400 0.043 0.000 2.349 225 D HA -0.019 4.621 4.640 0.000 0.000 0.224 225 D C 1.484 177.801 176.300 0.028 0.000 1.029 225 D CA 0.380 54.406 54.000 0.042 0.000 0.879 225 D CB -0.322 40.511 40.800 0.055 0.000 0.906 225 D HN 0.541 nan 8.370 nan 0.000 0.528 226 L N -0.108 121.131 121.223 0.026 0.000 2.046 226 L HA -0.031 4.309 4.340 0.000 0.000 0.208 226 L C -0.290 176.584 176.870 0.005 0.000 1.077 226 L CA 1.195 56.045 54.840 0.018 0.000 0.747 226 L CB -1.440 40.631 42.059 0.019 0.000 0.896 226 L HN 0.089 nan 8.230 nan 0.000 0.432 227 P HA -0.167 nan 4.420 nan 0.000 0.215 227 P C 1.559 178.836 177.300 -0.039 0.000 1.157 227 P CA 1.754 64.846 63.100 -0.013 0.000 0.863 227 P CB -0.016 31.692 31.700 0.014 0.000 0.787 228 A N -0.042 122.766 122.820 -0.021 0.000 1.883 228 A HA -0.263 4.057 4.320 0.000 0.000 0.217 228 A C 2.173 179.742 177.584 -0.025 0.000 1.186 228 A CA 2.100 54.119 52.037 -0.030 0.000 0.624 228 A CB -1.247 17.745 19.000 -0.013 0.000 0.822 228 A HN 0.111 nan 8.150 nan 0.000 0.444 229 K N -0.570 119.826 120.400 -0.006 0.000 2.057 229 K HA -0.078 4.242 4.320 0.000 0.000 0.207 229 K C 2.262 178.858 176.600 -0.007 0.000 1.049 229 K CA 1.183 57.472 56.287 0.004 0.000 0.931 229 K CB -0.315 32.193 32.500 0.014 0.000 0.714 229 K HN 0.459 nan 8.250 nan 0.000 0.440 230 A N 1.027 123.832 122.820 -0.024 0.000 1.969 230 A HA -0.115 4.206 4.320 0.000 0.000 0.218 230 A C 2.039 179.584 177.584 -0.065 0.000 1.169 230 A CA 1.152 53.170 52.037 -0.032 0.000 0.635 230 A CB -0.498 18.478 19.000 -0.039 0.000 0.810 230 A HN 0.162 nan 8.150 nan 0.000 0.445 231 L N -0.809 120.333 121.223 -0.135 0.000 2.027 231 L HA -0.140 4.200 4.340 0.000 0.000 0.206 231 L C 2.542 179.394 176.870 -0.029 0.000 1.074 231 L CA 1.048 55.722 54.840 -0.276 0.000 0.745 231 L CB -0.623 41.198 42.059 -0.397 0.000 0.898 231 L HN 0.236 nan 8.230 nan 0.000 0.433 232 V N -0.074 119.847 119.914 0.013 0.000 2.332 232 V HA -0.307 3.813 4.120 0.000 0.000 0.248 232 V C 2.066 178.208 176.094 0.081 0.000 1.055 232 V CA 1.938 64.280 62.300 0.071 0.000 1.038 232 V CB -0.507 31.347 31.823 0.051 0.000 0.651 232 V HN 0.443 nan 8.190 nan 0.000 0.450 233 D N 0.335 120.767 120.400 0.054 0.000 2.218 233 D HA -0.066 4.574 4.640 0.000 0.000 0.204 233 D C 1.871 178.217 176.300 0.076 0.000 0.976 233 D CA 1.427 55.460 54.000 0.055 0.000 0.853 233 D CB -0.143 40.678 40.800 0.036 0.000 0.939 233 D HN 0.482 nan 8.370 nan 0.000 0.481 234 A N -0.133 122.755 122.820 0.114 0.000 2.302 234 A HA 0.415 4.735 4.320 0.000 0.000 0.219 234 A C 1.548 179.244 177.584 0.187 0.000 1.243 234 A CA 0.700 52.834 52.037 0.161 0.000 0.856 234 A CB -0.421 18.717 19.000 0.230 0.000 0.893 234 A HN 0.181 nan 8.150 nan 0.000 0.491 235 G N -1.259 107.635 108.800 0.157 0.000 2.273 235 G HA2 -0.305 3.655 3.960 0.000 0.000 0.280 235 G HA3 -0.305 3.655 3.960 0.000 0.000 0.280 235 G C -0.087 174.889 174.900 0.128 0.000 1.047 235 G CA 0.169 45.339 45.100 0.117 0.000 0.869 235 G HN 0.408 nan 8.290 nan 0.000 0.502 236 Y N 0.573 120.888 120.300 0.024 0.000 2.597 236 Y HA 0.112 4.663 4.550 0.000 0.000 0.336 236 Y C 1.805 177.725 175.900 0.033 0.000 1.216 236 Y CA 0.338 58.454 58.100 0.027 0.000 1.463 236 Y CB 0.590 39.066 38.460 0.027 0.000 1.303 236 Y HN 0.257 nan 8.280 nan 0.000 0.576 237 D N 1.608 122.022 120.400 0.024 0.000 2.183 237 D HA 0.041 4.681 4.640 0.000 0.000 0.203 237 D C 0.755 177.116 176.300 0.102 0.000 0.969 237 D CA 1.263 55.290 54.000 0.045 0.000 0.842 237 D CB 0.343 41.140 40.800 -0.005 0.000 0.957 237 D HN 0.665 nan 8.370 nan 0.000 0.484 238 G N -0.251 108.642 108.800 0.155 0.000 2.698 238 G HA2 0.597 4.557 3.960 0.000 0.000 0.293 238 G HA3 0.597 4.557 3.960 0.000 0.000 0.293 238 G C -1.477 173.532 174.900 0.183 0.000 1.437 238 G CA -0.609 44.582 45.100 0.152 0.000 0.852 238 G HN -0.008 nan 8.290 nan 0.000 0.499 239 I N 0.515 121.151 120.570 0.109 0.000 2.569 239 I HA 0.398 4.568 4.170 0.000 0.000 0.290 239 I C -0.605 175.520 176.117 0.014 0.000 1.088 239 I CA -1.124 60.213 61.300 0.063 0.000 1.047 239 I CB 2.517 40.529 38.000 0.019 0.000 1.237 239 I HN 0.171 nan 8.210 nan 0.000 0.421 240 V N 4.081 124.007 119.914 0.021 0.000 2.398 240 V HA 0.304 4.424 4.120 0.000 0.000 0.286 240 V C 0.203 176.270 176.094 -0.044 0.000 1.026 240 V CA -0.431 61.863 62.300 -0.009 0.000 0.868 240 V CB 1.754 33.611 31.823 0.056 0.000 0.982 240 V HN 0.782 nan 8.190 nan 0.000 0.443 241 S N 4.281 119.911 115.700 -0.117 0.000 2.422 241 S HA 0.598 5.068 4.470 0.000 0.000 0.298 241 S C 0.280 174.811 174.600 -0.114 0.000 1.118 241 S CA -0.399 57.719 58.200 -0.138 0.000 1.083 241 S CB 0.763 63.811 63.200 -0.254 0.000 0.971 241 S HN 1.044 nan 8.310 nan 0.000 0.478 242 A N 5.079 127.850 122.820 -0.081 0.000 2.671 242 A HA 0.584 4.904 4.320 0.000 0.000 0.306 242 A C 0.898 178.336 177.584 -0.243 0.000 1.473 242 A CA -0.229 51.735 52.037 -0.121 0.000 1.155 242 A CB -0.753 18.213 19.000 -0.058 0.000 1.123 242 A HN 0.956 nan 8.150 nan 0.000 0.545 243 G N 0.469 109.153 108.800 -0.193 0.000 2.563 243 G HA2 0.514 4.474 3.960 0.000 0.000 0.283 243 G HA3 0.514 4.474 3.960 0.000 0.000 0.283 243 G C 0.157 174.951 174.900 -0.177 0.000 1.309 243 G CA 0.140 45.126 45.100 -0.190 0.000 1.022 243 G HN 1.394 nan 8.290 nan 0.000 0.501 244 V N -1.597 118.243 119.914 -0.123 0.000 2.612 244 V HA 0.829 4.949 4.120 0.000 0.000 0.301 244 V C 1.186 177.251 176.094 -0.048 0.000 1.046 244 V CA 0.257 62.508 62.300 -0.080 0.000 0.946 244 V CB 0.332 32.129 31.823 -0.042 0.000 1.003 244 V HN 2.208 nan 8.190 nan 0.000 0.459 245 G N 3.170 111.951 108.800 -0.032 0.000 2.614 245 G HA2 -0.374 3.586 3.960 0.000 0.000 0.303 245 G HA3 -0.374 3.586 3.960 0.000 0.000 0.303 245 G C 0.400 175.286 174.900 -0.023 0.000 1.270 245 G CA 0.703 45.792 45.100 -0.017 0.000 0.988 245 G HN 1.392 nan 8.290 nan 0.000 0.551 246 N N 2.787 121.479 118.700 -0.013 0.000 3.103 246 N HA 0.394 5.134 4.740 0.000 0.000 0.305 246 N C 1.499 176.993 175.510 -0.026 0.000 1.232 246 N CA 1.635 54.678 53.050 -0.012 0.000 1.190 246 N CB -1.032 37.456 38.487 0.003 0.000 1.461 246 N HN 1.996 nan 8.380 nan 0.000 0.538 247 G N 1.217 109.986 108.800 -0.051 0.000 2.187 247 G HA2 -0.354 3.606 3.960 0.000 0.000 0.261 247 G HA3 -0.354 3.606 3.960 0.000 0.000 0.261 247 G C 0.398 175.229 174.900 -0.115 0.000 1.000 247 G CA 0.362 45.407 45.100 -0.091 0.000 0.718 247 G HN 0.613 nan 8.290 nan 0.000 0.519 248 N N -0.944 117.714 118.700 -0.070 0.000 2.354 248 N HA 0.622 5.362 4.740 0.000 0.000 0.246 248 N C 0.288 175.745 175.510 -0.088 0.000 1.285 248 N CA 0.146 53.164 53.050 -0.053 0.000 0.925 248 N CB 0.360 38.856 38.487 0.015 0.000 1.174 248 N HN 0.300 nan 8.380 nan 0.000 0.478 249 L N 1.300 122.499 121.223 -0.040 0.000 2.381 249 L HA 0.370 4.710 4.340 0.000 0.000 0.268 249 L C -0.759 176.168 176.870 0.095 0.000 0.997 249 L CA -0.976 53.842 54.840 -0.038 0.000 0.818 249 L CB 1.135 43.068 42.059 -0.210 0.000 1.310 249 L HN 0.499 nan 8.230 nan 0.000 0.416 250 Y N 2.766 123.034 120.300 -0.053 0.000 2.578 250 Y HA -0.051 4.499 4.550 0.000 0.000 0.339 250 Y C 1.632 177.546 175.900 0.024 0.000 1.231 250 Y CA -0.121 57.949 58.100 -0.050 0.000 1.461 250 Y CB 0.910 39.278 38.460 -0.153 0.000 1.323 250 Y HN 0.727 nan 8.280 nan 0.000 0.590 251 K N 1.224 121.125 120.400 -0.833 0.000 2.034 251 K HA -0.241 4.079 4.320 0.000 0.000 0.214 251 K C 1.660 178.120 176.600 -0.233 0.000 1.051 251 K CA 2.472 58.466 56.287 -0.489 0.000 0.931 251 K CB -0.651 31.518 32.500 -0.551 0.000 0.715 251 K HN 0.668 nan 8.250 nan 0.000 0.446 252 S N 0.824 116.389 115.700 -0.225 0.000 2.382 252 S HA -0.076 4.395 4.470 0.000 0.000 0.228 252 S C 2.094 176.747 174.600 0.089 0.000 1.027 252 S CA 1.334 59.554 58.200 0.033 0.000 0.991 252 S CB -0.186 63.119 63.200 0.175 0.000 0.823 252 S HN 0.241 nan 8.310 nan 0.000 0.469 253 V N 1.040 121.030 119.914 0.127 0.000 2.379 253 V HA -0.095 4.025 4.120 0.000 0.000 0.245 253 V C 1.892 178.024 176.094 0.063 0.000 1.044 253 V CA 1.358 63.700 62.300 0.069 0.000 1.036 253 V CB -0.756 31.084 31.823 0.029 0.000 0.664 253 V HN 0.377 nan 8.190 nan 0.000 0.453 254 F N 1.848 121.751 119.950 -0.079 0.000 2.043 254 F HA -0.220 4.308 4.527 0.000 0.000 0.297 254 F C 2.309 178.078 175.800 -0.053 0.000 1.121 254 F CA 2.022 59.970 58.000 -0.086 0.000 1.199 254 F CB -0.649 38.281 39.000 -0.117 0.000 0.968 254 F HN 0.238 nan 8.300 nan 0.000 0.478 255 D N -0.748 119.796 120.400 0.239 0.000 2.116 255 D HA -0.182 4.458 4.640 0.000 0.000 0.193 255 D C 2.265 178.637 176.300 0.119 0.000 0.998 255 D CA 2.186 56.258 54.000 0.121 0.000 0.836 255 D CB -0.836 39.984 40.800 0.034 0.000 0.951 255 D HN 0.290 nan 8.370 nan 0.000 0.449 256 T N 0.990 115.602 114.554 0.096 0.000 2.777 256 T HA -0.029 4.321 4.350 0.000 0.000 0.266 256 T C 2.215 176.969 174.700 0.090 0.000 1.040 256 T CA 0.485 62.630 62.100 0.075 0.000 1.141 256 T CB -0.182 68.717 68.868 0.051 0.000 0.868 256 T HN 0.111 nan 8.240 nan 0.000 0.444 257 L N 0.619 121.895 121.223 0.089 0.000 2.156 257 L HA 0.029 4.369 4.340 0.000 0.000 0.208 257 L C 3.010 180.048 176.870 0.281 0.000 1.095 257 L CA 0.792 55.696 54.840 0.107 0.000 0.770 257 L CB -0.636 41.382 42.059 -0.068 0.000 0.914 257 L HN 0.230 nan 8.230 nan 0.000 0.439 258 A N 0.059 123.057 122.820 0.296 0.000 1.883 258 A HA -0.221 4.100 4.320 0.000 0.000 0.217 258 A C 2.372 180.043 177.584 0.145 0.000 1.186 258 A CA 2.491 54.634 52.037 0.178 0.000 0.624 258 A CB -0.962 18.078 19.000 0.068 0.000 0.822 258 A HN 0.371 nan 8.150 nan 0.000 0.444 259 T N 0.368 115.000 114.554 0.129 0.000 2.746 259 T HA -0.024 4.326 4.350 0.000 0.000 0.267 259 T C 2.225 176.983 174.700 0.097 0.000 1.039 259 T CA 1.639 63.798 62.100 0.099 0.000 1.142 259 T CB -0.527 68.388 68.868 0.078 0.000 0.866 259 T HN 0.619 nan 8.240 nan 0.000 0.444 260 A N 1.571 124.456 122.820 0.108 0.000 1.883 260 A HA 0.079 4.399 4.320 0.000 0.000 0.217 260 A C 2.642 180.295 177.584 0.115 0.000 1.186 260 A CA 1.965 54.064 52.037 0.103 0.000 0.624 260 A CB -1.130 17.931 19.000 0.101 0.000 0.822 260 A HN 0.525 nan 8.150 nan 0.000 0.444 261 A N -0.683 122.230 122.820 0.156 0.000 1.969 261 A HA -0.085 4.235 4.320 0.000 0.000 0.218 261 A C 2.071 179.707 177.584 0.087 0.000 1.169 261 A CA 1.574 53.701 52.037 0.150 0.000 0.635 261 A CB -0.326 18.810 19.000 0.226 0.000 0.810 261 A HN 0.520 nan 8.150 nan 0.000 0.445 262 K N -0.434 120.010 120.400 0.074 0.000 2.296 262 K HA -0.053 4.267 4.320 0.000 0.000 0.200 262 K C 1.333 177.961 176.600 0.048 0.000 1.048 262 K CA 1.470 57.786 56.287 0.050 0.000 0.966 262 K CB -0.074 32.458 32.500 0.053 0.000 0.754 262 K HN 0.683 nan 8.250 nan 0.000 0.466 263 T N -3.432 111.157 114.554 0.058 0.000 3.105 263 T HA 0.269 4.619 4.350 0.000 0.000 0.253 263 T C 1.097 175.828 174.700 0.053 0.000 1.047 263 T CA 0.296 62.426 62.100 0.051 0.000 0.944 263 T CB 0.908 69.807 68.868 0.051 0.000 1.016 263 T HN 0.265 nan 8.240 nan 0.000 0.544 264 G N 0.749 109.585 108.800 0.060 0.000 2.229 264 G HA2 -0.155 3.805 3.960 0.000 0.000 0.189 264 G HA3 -0.155 3.805 3.960 0.000 0.000 0.189 264 G C 0.101 175.045 174.900 0.072 0.000 1.000 264 G CA -0.256 44.880 45.100 0.060 0.000 0.663 264 G HN 0.584 nan 8.290 nan 0.000 0.493 265 T N 2.068 116.673 114.554 0.085 0.000 2.794 265 T HA 0.611 4.961 4.350 0.000 0.000 0.296 265 T C 0.697 175.460 174.700 0.106 0.000 0.949 265 T CA 0.591 62.750 62.100 0.098 0.000 1.101 265 T CB 1.562 70.493 68.868 0.105 0.000 0.905 265 T HN 1.238 nan 8.240 nan 0.000 0.516 266 A N 3.568 126.449 122.820 0.101 0.000 2.450 266 A HA 0.512 4.832 4.320 0.000 0.000 0.255 266 A C -0.083 177.557 177.584 0.094 0.000 1.096 266 A CA -0.392 51.706 52.037 0.102 0.000 0.778 266 A CB 0.143 19.204 19.000 0.102 0.000 1.031 266 A HN 0.687 nan 8.150 nan 0.000 0.494 267 V N 4.197 124.171 119.914 0.099 0.000 2.483 267 V HA 0.349 4.469 4.120 0.000 0.000 0.297 267 V C -0.431 175.623 176.094 -0.066 0.000 1.027 267 V CA -0.471 61.848 62.300 0.031 0.000 0.855 267 V CB 1.660 33.538 31.823 0.090 0.000 0.995 267 V HN 0.649 nan 8.190 nan 0.000 0.424 268 V N 5.936 125.760 119.914 -0.150 0.000 2.417 268 V HA 0.476 4.597 4.120 0.000 0.000 0.291 268 V C 0.273 176.203 176.094 -0.273 0.000 1.024 268 V CA -0.767 61.383 62.300 -0.251 0.000 0.861 268 V CB 1.812 33.461 31.823 -0.291 0.000 0.985 268 V HN 0.760 nan 8.190 nan 0.000 0.436 269 R N 2.867 123.183 120.500 -0.307 0.000 2.210 269 R HA 0.498 4.838 4.340 0.000 0.000 0.338 269 R C 0.176 176.372 176.300 -0.174 0.000 1.062 269 R CA 0.057 55.985 56.100 -0.286 0.000 0.902 269 R CB 1.334 31.451 30.300 -0.306 0.000 1.050 269 R HN 0.760 nan 8.270 nan 0.000 0.461 270 S N 1.360 116.985 115.700 -0.126 0.000 2.788 270 S HA 0.584 5.054 4.470 0.000 0.000 0.291 270 S C -0.758 173.801 174.600 -0.070 0.000 1.061 270 S CA -0.544 57.624 58.200 -0.054 0.000 0.923 270 S CB 1.715 64.918 63.200 0.004 0.000 1.339 270 S HN 0.454 nan 8.310 nan 0.000 0.591 271 S N -0.934 114.741 115.700 -0.042 0.000 2.533 271 S HA 0.364 4.834 4.470 0.000 0.000 0.271 271 S C 0.473 175.041 174.600 -0.053 0.000 1.143 271 S CA -0.590 57.571 58.200 -0.065 0.000 0.891 271 S CB 1.291 64.463 63.200 -0.047 0.000 1.105 271 S HN 0.817 nan 8.310 nan 0.000 0.468 272 R N 2.072 122.504 120.500 -0.115 0.000 2.237 272 R HA 0.102 4.442 4.340 0.000 0.000 0.219 272 R C 0.083 176.379 176.300 -0.006 0.000 1.080 272 R CA 0.717 56.769 56.100 -0.080 0.000 0.995 272 R CB -0.705 29.425 30.300 -0.283 0.000 0.875 272 R HN 0.373 nan 8.270 nan 0.000 0.462 273 V N 4.185 124.086 119.914 -0.022 0.000 2.529 273 V HA 0.038 4.158 4.120 0.000 0.000 0.292 273 V C -1.097 175.001 176.094 0.007 0.000 1.028 273 V CA -1.114 61.184 62.300 -0.003 0.000 1.074 273 V CB 1.285 33.101 31.823 -0.012 0.000 0.958 273 V HN 0.258 nan 8.190 nan 0.000 0.481 274 P HA -0.046 nan 4.420 nan 0.000 0.222 274 P C 0.547 177.848 177.300 0.001 0.000 1.147 274 P CA 1.051 64.158 63.100 0.012 0.000 0.790 274 P CB 0.114 31.820 31.700 0.010 0.000 0.780 275 T N -4.707 109.842 114.554 -0.009 0.000 2.901 275 T HA 0.642 4.992 4.350 0.000 0.000 0.293 275 T C -0.013 174.670 174.700 -0.028 0.000 1.084 275 T CA -0.088 61.997 62.100 -0.025 0.000 1.008 275 T CB 1.988 70.833 68.868 -0.038 0.000 1.170 275 T HN 0.303 nan 8.240 nan 0.000 0.509 276 G N 0.022 108.795 108.800 -0.046 0.000 2.712 276 G HA2 0.443 4.403 3.960 0.000 0.000 0.686 276 G HA3 0.443 4.403 3.960 0.000 0.000 0.686 276 G C -0.148 174.747 174.900 -0.008 0.000 1.321 276 G CA -0.309 44.768 45.100 -0.039 0.000 0.813 276 G HN 1.701 nan 8.290 nan 0.000 0.599 277 A N 0.348 123.172 122.820 0.006 0.000 2.316 277 A HA 0.831 5.151 4.320 0.000 0.000 0.284 277 A C 0.737 178.335 177.584 0.023 0.000 1.115 277 A CA 0.582 52.638 52.037 0.033 0.000 0.812 277 A CB 0.871 19.904 19.000 0.055 0.000 1.064 277 A HN 1.556 nan 8.150 nan 0.000 0.489 278 T N 2.612 117.182 114.554 0.026 0.000 2.747 278 T HA 0.436 4.786 4.350 0.000 0.000 0.301 278 T C 0.628 175.341 174.700 0.022 0.000 0.952 278 T CA 0.175 62.281 62.100 0.009 0.000 0.983 278 T CB -0.203 68.657 68.868 -0.014 0.000 0.930 278 T HN 0.858 nan 8.240 nan 0.000 0.494 279 T N 2.340 116.908 114.554 0.024 0.000 2.899 279 T HA 0.464 4.814 4.350 0.000 0.000 0.284 279 T C 0.180 174.901 174.700 0.035 0.000 1.004 279 T CA -1.023 61.097 62.100 0.034 0.000 1.043 279 T CB 0.967 69.855 68.868 0.034 0.000 1.013 279 T HN 0.439 nan 8.240 nan 0.000 0.518 280 Q N 1.050 120.875 119.800 0.042 0.000 2.354 280 Q HA 0.205 4.545 4.340 0.000 0.000 0.244 280 Q C 0.504 176.533 176.000 0.049 0.000 0.969 280 Q CA 0.278 56.110 55.803 0.048 0.000 0.885 280 Q CB 0.484 29.251 28.738 0.049 0.000 1.241 280 Q HN 1.028 nan 8.270 nan 0.000 0.461 281 D N -0.111 120.324 120.400 0.058 0.000 2.882 281 D HA -0.299 4.341 4.640 0.000 0.000 0.229 281 D C -0.509 175.822 176.300 0.052 0.000 1.167 281 D CA 1.261 55.294 54.000 0.055 0.000 0.759 281 D CB -1.013 39.812 40.800 0.042 0.000 1.088 281 D HN 0.512 nan 8.370 nan 0.000 0.425 282 A N 0.069 122.922 122.820 0.056 0.000 2.417 282 A HA 0.201 4.521 4.320 0.000 0.000 0.224 282 A C 1.913 179.534 177.584 0.061 0.000 2.273 282 A CA 0.609 52.675 52.037 0.049 0.000 1.018 282 A CB 0.004 19.027 19.000 0.039 0.000 1.400 282 A HN 0.122 nan 8.150 nan 0.000 0.580 283 E N -0.042 120.196 120.200 0.064 0.000 2.072 283 E HA 0.045 4.395 4.350 0.000 0.000 0.190 283 E C 0.090 176.769 176.600 0.133 0.000 0.982 283 E CA 0.883 57.331 56.400 0.080 0.000 0.803 283 E CB -0.174 29.562 29.700 0.059 0.000 0.755 283 E HN 0.273 nan 8.360 nan 0.000 0.453 284 V N 1.621 121.627 119.914 0.154 0.000 2.769 284 V HA 0.139 4.259 4.120 0.000 0.000 0.312 284 V C -0.336 175.902 176.094 0.240 0.000 1.061 284 V CA -1.009 61.446 62.300 0.258 0.000 0.931 284 V CB 2.031 34.018 31.823 0.272 0.000 1.010 284 V HN -0.076 nan 8.190 nan 0.000 0.433 285 D N 2.153 122.729 120.400 0.293 0.000 2.470 285 D HA 0.112 4.753 4.640 0.000 0.000 0.226 285 D C 0.857 177.278 176.300 0.201 0.000 1.196 285 D CA -0.023 54.085 54.000 0.179 0.000 0.979 285 D CB 0.530 41.387 40.800 0.094 0.000 1.059 285 D HN 0.480 nan 8.370 nan 0.000 0.515 286 D N 2.438 122.949 120.400 0.185 0.000 2.117 286 D HA -0.179 4.461 4.640 0.000 0.000 0.197 286 D C 1.786 178.120 176.300 0.056 0.000 0.987 286 D CA 1.221 55.337 54.000 0.193 0.000 0.829 286 D CB 0.004 40.910 40.800 0.177 0.000 0.961 286 D HN 0.533 nan 8.370 nan 0.000 0.460 287 A N 1.304 124.130 122.820 0.011 0.000 1.902 287 A HA -0.228 4.092 4.320 0.000 0.000 0.217 287 A C 2.095 179.604 177.584 -0.126 0.000 1.181 287 A CA 2.112 54.127 52.037 -0.037 0.000 0.623 287 A CB -0.574 18.410 19.000 -0.027 0.000 0.818 287 A HN 0.249 nan 8.150 nan 0.000 0.443 288 K N -1.374 118.902 120.400 -0.207 0.000 2.089 288 K HA -0.229 4.091 4.320 0.000 0.000 0.210 288 K C 1.442 177.715 176.600 -0.545 0.000 1.048 288 K CA 2.330 58.366 56.287 -0.418 0.000 0.926 288 K CB -0.419 31.712 32.500 -0.614 0.000 0.714 288 K HN 0.599 nan 8.250 nan 0.000 0.448 289 Y N -1.532 118.601 120.300 -0.279 0.000 2.481 289 Y HA 0.287 4.837 4.550 0.000 0.000 0.258 289 Y C 1.311 176.973 175.900 -0.397 0.000 1.103 289 Y CA 0.074 57.894 58.100 -0.467 0.000 1.287 289 Y CB 1.191 39.016 38.460 -1.057 0.000 1.108 289 Y HN 0.315 nan 8.280 nan 0.000 0.529 290 G N -0.023 108.702 108.800 -0.125 0.000 2.132 290 G HA2 -0.255 3.705 3.960 0.000 0.000 0.228 290 G HA3 -0.255 3.705 3.960 0.000 0.000 0.228 290 G C -0.259 174.707 174.900 0.109 0.000 1.000 290 G CA -0.525 44.570 45.100 -0.010 0.000 0.693 290 G HN 0.078 nan 8.290 nan 0.000 0.515 291 F N -0.400 119.588 119.950 0.063 0.000 2.380 291 F HA 0.671 5.198 4.527 0.000 0.000 0.325 291 F C 0.843 176.618 175.800 -0.041 0.000 1.136 291 F CA -1.626 56.367 58.000 -0.011 0.000 1.171 291 F CB 1.524 40.500 39.000 -0.040 0.000 1.230 291 F HN -0.034 nan 8.300 nan 0.000 0.554 292 V N 1.665 121.629 119.914 0.084 0.000 2.495 292 V HA 0.678 4.798 4.120 0.000 0.000 0.298 292 V C -0.186 175.795 176.094 -0.188 0.000 1.031 292 V CA -1.195 61.056 62.300 -0.082 0.000 0.871 292 V CB 1.426 33.110 31.823 -0.231 0.000 0.988 292 V HN 0.906 nan 8.190 nan 0.000 0.432 293 A N 3.057 125.803 122.820 -0.123 0.000 2.328 293 A HA 0.528 4.848 4.320 0.000 0.000 0.284 293 A C 1.126 178.627 177.584 -0.138 0.000 1.160 293 A CA 0.244 52.219 52.037 -0.104 0.000 0.818 293 A CB 0.755 19.748 19.000 -0.011 0.000 1.087 293 A HN 1.167 nan 8.150 nan 0.000 0.504 294 S N 2.370 118.007 115.700 -0.105 0.000 2.603 294 S HA 0.379 4.849 4.470 0.000 0.000 0.220 294 S C 1.276 176.023 174.600 0.246 0.000 0.967 294 S CA 0.726 58.965 58.200 0.064 0.000 0.920 294 S CB -0.986 62.260 63.200 0.078 0.000 0.773 294 S HN 2.537 nan 8.310 nan 0.000 0.529 295 G N 1.977 110.865 108.800 0.147 0.000 2.564 295 G HA2 -0.393 3.567 3.960 0.000 0.000 0.273 295 G HA3 -0.393 3.567 3.960 0.000 0.000 0.273 295 G C 0.778 175.748 174.900 0.117 0.000 1.242 295 G CA 0.989 46.173 45.100 0.140 0.000 0.951 295 G HN 1.129 nan 8.290 nan 0.000 0.564 296 T N -0.407 114.221 114.554 0.124 0.000 3.163 296 T HA 0.290 4.640 4.350 0.000 0.000 0.260 296 T C 1.344 176.089 174.700 0.074 0.000 1.156 296 T CA 1.104 63.262 62.100 0.097 0.000 1.072 296 T CB -0.310 68.645 68.868 0.145 0.000 0.937 296 T HN 0.636 nan 8.240 nan 0.000 0.528 297 L N 3.676 124.961 121.223 0.103 0.000 2.433 297 L HA 0.263 4.603 4.340 0.000 0.000 0.275 297 L C 0.691 177.623 176.870 0.104 0.000 1.128 297 L CA -0.791 54.105 54.840 0.093 0.000 0.875 297 L CB -0.182 41.996 42.059 0.198 0.000 1.171 297 L HN 0.365 nan 8.230 nan 0.000 0.463 298 N N 4.958 123.700 118.700 0.071 0.000 2.354 298 N HA 0.158 4.898 4.740 0.000 0.000 0.246 298 N C -2.138 173.438 175.510 0.110 0.000 1.285 298 N CA -1.575 51.520 53.050 0.076 0.000 0.925 298 N CB 0.056 38.581 38.487 0.062 0.000 1.174 298 N HN 0.115 nan 8.380 nan 0.000 0.478 299 P HA -0.212 nan 4.420 nan 0.000 0.215 299 P C 1.368 178.762 177.300 0.155 0.000 1.157 299 P CA 1.811 64.981 63.100 0.117 0.000 0.868 299 P CB -0.049 31.716 31.700 0.107 0.000 0.788 300 Q N 0.462 120.357 119.800 0.157 0.000 2.170 300 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 300 Q C 1.762 177.902 176.000 0.232 0.000 0.976 300 Q CA 1.690 57.608 55.803 0.190 0.000 0.858 300 Q CB -0.929 27.918 28.738 0.182 0.000 0.907 300 Q HN 0.253 nan 8.270 nan 0.000 0.433 301 K N 0.879 121.403 120.400 0.207 0.000 2.062 301 K HA 0.038 4.358 4.320 0.000 0.000 0.205 301 K C 2.325 179.134 176.600 0.348 0.000 1.051 301 K CA 1.090 57.533 56.287 0.260 0.000 0.941 301 K CB -0.223 32.317 32.500 0.068 0.000 0.719 301 K HN 0.294 nan 8.250 nan 0.000 0.440 302 A N 1.768 124.775 122.820 0.313 0.000 1.917 302 A HA -0.254 4.066 4.320 0.000 0.000 0.219 302 A C 2.083 179.907 177.584 0.399 0.000 1.182 302 A CA 1.834 54.135 52.037 0.441 0.000 0.633 302 A CB -0.589 18.620 19.000 0.349 0.000 0.819 302 A HN 0.290 nan 8.150 nan 0.000 0.448 303 R N -0.376 120.299 120.500 0.291 0.000 2.091 303 R HA -0.113 4.227 4.340 0.000 0.000 0.238 303 R C 1.887 178.335 176.300 0.247 0.000 1.136 303 R CA 1.891 58.145 56.100 0.257 0.000 0.959 303 R CB -0.500 29.940 30.300 0.233 0.000 0.856 303 R HN 0.296 nan 8.270 nan 0.000 0.437 304 V N 1.344 121.408 119.914 0.250 0.000 2.295 304 V HA -0.246 3.874 4.120 0.000 0.000 0.246 304 V C 2.273 178.336 176.094 -0.051 0.000 1.049 304 V CA 1.727 64.113 62.300 0.144 0.000 1.024 304 V CB -0.492 31.366 31.823 0.060 0.000 0.648 304 V HN 0.371 nan 8.190 nan 0.000 0.447 305 L N -0.612 120.586 121.223 -0.042 0.000 2.109 305 L HA -0.013 4.327 4.340 0.000 0.000 0.207 305 L C 2.075 178.885 176.870 -0.099 0.000 1.086 305 L CA 1.596 56.281 54.840 -0.257 0.000 0.760 305 L CB -0.505 41.305 42.059 -0.414 0.000 0.910 305 L HN 0.281 nan 8.230 nan 0.000 0.437 306 L N -0.671 120.682 121.223 0.216 0.000 2.093 306 L HA -0.171 4.169 4.340 0.000 0.000 0.208 306 L C 2.413 179.357 176.870 0.123 0.000 1.085 306 L CA 1.658 56.682 54.840 0.307 0.000 0.755 306 L CB -0.685 41.581 42.059 0.346 0.000 0.904 306 L HN 0.401 nan 8.230 nan 0.000 0.435 307 Q N -1.124 118.723 119.800 0.079 0.000 2.084 307 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 307 Q C 2.095 178.056 176.000 -0.065 0.000 0.978 307 Q CA 1.427 57.257 55.803 0.045 0.000 0.844 307 Q CB -0.208 28.592 28.738 0.103 0.000 0.898 307 Q HN 0.370 nan 8.270 nan 0.000 0.426 308 L N 0.164 121.234 121.223 -0.256 0.000 2.056 308 L HA -0.091 4.249 4.340 0.000 0.000 0.207 308 L C 2.313 178.925 176.870 -0.431 0.000 1.078 308 L CA 1.799 56.252 54.840 -0.645 0.000 0.749 308 L CB -1.449 39.750 42.059 -1.433 0.000 0.901 308 L HN 0.135 nan 8.230 nan 0.000 0.433 309 A N -0.748 121.974 122.820 -0.162 0.000 1.908 309 A HA -0.182 4.138 4.320 0.000 0.000 0.218 309 A C 2.253 179.917 177.584 0.134 0.000 1.181 309 A CA 1.482 53.617 52.037 0.163 0.000 0.627 309 A CB -0.783 18.358 19.000 0.235 0.000 0.818 309 A HN 0.408 nan 8.150 nan 0.000 0.445 310 L N 0.319 121.590 121.223 0.080 0.000 2.549 310 L HA -0.096 4.244 4.340 0.000 0.000 0.229 310 L C 2.468 179.371 176.870 0.055 0.000 1.158 310 L CA 1.352 56.236 54.840 0.073 0.000 0.842 310 L CB -0.438 41.660 42.059 0.064 0.000 0.952 310 L HN 0.651 nan 8.230 nan 0.000 0.452 311 T N -5.202 109.379 114.554 0.045 0.000 3.100 311 T HA -0.010 4.340 4.350 0.000 0.000 0.253 311 T C 1.635 176.384 174.700 0.081 0.000 1.118 311 T CA 0.274 62.404 62.100 0.050 0.000 1.058 311 T CB 0.226 69.115 68.868 0.035 0.000 0.953 311 T HN 0.181 nan 8.240 nan 0.000 0.515 312 Q N 0.276 120.144 119.800 0.114 0.000 2.369 312 Q HA 0.316 4.656 4.340 0.000 0.000 0.254 312 Q C 0.701 176.749 176.000 0.081 0.000 0.858 312 Q CA 0.637 56.503 55.803 0.105 0.000 0.961 312 Q CB 1.383 30.206 28.738 0.142 0.000 1.119 312 Q HN 0.582 nan 8.270 nan 0.000 0.538 313 T N -1.032 113.577 114.554 0.091 0.000 2.775 313 T HA 0.322 4.672 4.350 0.000 0.000 0.320 313 T C -0.848 173.902 174.700 0.084 0.000 1.597 313 T CA -0.462 61.685 62.100 0.078 0.000 1.022 313 T CB 0.969 69.886 68.868 0.082 0.000 1.485 313 T HN -0.248 nan 8.240 nan 0.000 0.494 314 K N 1.253 121.696 120.400 0.071 0.000 2.374 314 K HA 0.224 4.544 4.320 0.000 0.000 0.202 314 K C -0.218 176.426 176.600 0.072 0.000 1.040 314 K CA -0.125 56.204 56.287 0.071 0.000 1.085 314 K CB 0.289 32.823 32.500 0.056 0.000 0.873 314 K HN 0.651 nan 8.250 nan 0.000 0.539 315 D N 2.118 122.562 120.400 0.072 0.000 2.325 315 D HA 0.084 4.724 4.640 0.000 0.000 0.251 315 D C -1.681 174.667 176.300 0.080 0.000 1.196 315 D CA -1.959 52.081 54.000 0.066 0.000 0.866 315 D CB 1.631 42.465 40.800 0.057 0.000 1.101 315 D HN -0.172 nan 8.370 nan 0.000 0.476 316 P HA -0.213 nan 4.420 nan 0.000 0.216 316 P C 0.954 178.303 177.300 0.082 0.000 1.153 316 P CA 1.439 64.588 63.100 0.080 0.000 0.858 316 P CB 0.162 31.903 31.700 0.067 0.000 0.789 317 Q N -0.755 119.086 119.800 0.067 0.000 2.119 317 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 317 Q C 2.389 178.440 176.000 0.085 0.000 0.972 317 Q CA 1.122 56.965 55.803 0.066 0.000 0.847 317 Q CB -0.441 28.325 28.738 0.046 0.000 0.903 317 Q HN 0.436 nan 8.270 nan 0.000 0.433 318 Q N 0.212 120.064 119.800 0.087 0.000 2.167 318 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 318 Q C 2.027 178.118 176.000 0.153 0.000 0.970 318 Q CA 0.869 56.733 55.803 0.103 0.000 0.855 318 Q CB 0.049 28.838 28.738 0.086 0.000 0.911 318 Q HN 0.437 nan 8.270 nan 0.000 0.438 319 I N 0.304 120.976 120.570 0.170 0.000 2.315 319 I HA -0.272 3.898 4.170 0.000 0.000 0.248 319 I C 2.496 178.811 176.117 0.329 0.000 1.117 319 I CA 0.878 62.333 61.300 0.258 0.000 1.404 319 I CB -0.090 38.045 38.000 0.225 0.000 1.071 319 I HN 0.176 nan 8.210 nan 0.000 0.419 320 Q N 1.164 121.088 119.800 0.206 0.000 2.050 320 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 320 Q C 2.111 178.247 176.000 0.226 0.000 0.980 320 Q CA 1.865 57.782 55.803 0.190 0.000 0.840 320 Q CB -0.235 28.567 28.738 0.106 0.000 0.898 320 Q HN 0.455 nan 8.270 nan 0.000 0.424 321 Q N -0.412 119.490 119.800 0.171 0.000 2.077 321 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 321 Q C 2.149 178.256 176.000 0.178 0.000 0.989 321 Q CA 1.798 57.682 55.803 0.136 0.000 0.853 321 Q CB -0.246 28.551 28.738 0.098 0.000 0.907 321 Q HN 0.454 nan 8.270 nan 0.000 0.418 322 I N -0.480 120.249 120.570 0.265 0.000 2.208 322 I HA -0.269 3.902 4.170 0.000 0.000 0.245 322 I C 1.637 177.938 176.117 0.306 0.000 1.097 322 I CA 1.141 62.654 61.300 0.355 0.000 1.363 322 I CB -0.087 38.119 38.000 0.344 0.000 1.051 322 I HN 0.148 nan 8.210 nan 0.000 0.413 323 F N 0.776 120.844 119.950 0.197 0.000 2.502 323 F HA -0.117 4.410 4.527 0.000 0.000 0.298 323 F C 1.948 177.809 175.800 0.102 0.000 1.111 323 F CA 0.908 59.008 58.000 0.166 0.000 1.445 323 F CB -0.382 38.697 39.000 0.133 0.000 1.081 323 F HN 0.132 nan 8.300 nan 0.000 0.558 324 N N -0.677 118.144 118.700 0.201 0.000 2.412 324 N HA -0.011 4.729 4.740 0.000 0.000 0.184 324 N C 1.305 176.790 175.510 -0.042 0.000 1.101 324 N CA 0.536 53.636 53.050 0.082 0.000 0.881 324 N CB 0.032 38.554 38.487 0.058 0.000 0.969 324 N HN 0.417 nan 8.380 nan 0.000 0.459 325 Q N -1.438 118.291 119.800 -0.119 0.000 2.322 325 Q HA 0.191 4.531 4.340 0.000 0.000 0.250 325 Q C -0.389 175.211 176.000 -0.667 0.000 0.853 325 Q CA 0.248 55.778 55.803 -0.455 0.000 0.951 325 Q CB 1.000 29.317 28.738 -0.703 0.000 1.114 325 Q HN 0.239 nan 8.270 nan 0.000 0.523 326 Y N 0.000 120.288 120.300 -0.021 0.000 2.660 326 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 326 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 326 Y CB 0.000 38.469 38.460 0.014 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758