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 2o1w_1_A DATA FIRST_RESID 95 DATA SEQUENCE KNKEIFLREL ISNASDALDK IRLISLTDEN ALAGNEELTV KIKCDKEKNL DATA SEQUENCE LHVTDTGVGM TREELVKNLG TXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXVGFYSAFL VADKVIVTSK HNNDTQHIWE SDSNEFSVIA DPRGNTLGRG DATA SEQUENCE TTITLVLKEE ASDYLELDTI KNLVKKYSQF INFPIYVWSS KTXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXKTVWDWE LMNDIKPIWQ DATA SEQUENCE RPSKEVEDDE YKAFYKSFSK ESDDPMAYIH FTAEGEVTFK SILFVPTSAP DATA SEQUENCE RXXXXXXXXX XXXYIKLYVR RVFITDDFHD MMPKYLNFVK GVVDSDDLPL DATA SEQUENCE NVSRETLQQH KLLKVIRKKL VRKTLDMIKK IADEKYNDTF WKEFGTNIKL DATA SEQUENCE GVIEDHSNRT RLAKLLRFQS SHHPSDITSL DQYVERMKEK QDKIYFMAGS DATA SEQUENCE SRKEAESSPF VERLLKKGYE VIYLTEPVDE YCIQALPEFD GKRFQNVAKE 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 95 K HA 0.000 nan 4.320 nan 0.000 0.191 95 K C 0.000 176.650 176.600 0.083 0.000 0.988 95 K CA 0.000 56.328 56.287 0.068 0.000 0.838 95 K CB 0.000 32.532 32.500 0.054 0.000 1.064 96 N N 0.765 119.518 118.700 0.090 0.000 2.571 96 N HA 0.267 5.011 4.740 0.006 0.000 0.298 96 N C 0.607 176.196 175.510 0.130 0.000 1.671 96 N CA -0.134 52.979 53.050 0.106 0.000 0.900 96 N CB 0.507 39.044 38.487 0.084 0.000 1.365 96 N HN 0.396 nan 8.380 nan 0.000 0.493 97 K N 0.224 120.719 120.400 0.158 0.000 2.113 97 K HA -0.220 4.104 4.320 0.006 0.000 0.208 97 K C 1.322 178.090 176.600 0.280 0.000 1.047 97 K CA 1.635 58.031 56.287 0.181 0.000 0.928 97 K CB 0.119 32.725 32.500 0.177 0.000 0.716 97 K HN 0.554 nan 8.250 nan 0.000 0.446 98 E N 1.395 121.800 120.200 0.343 0.000 2.219 98 E HA -0.246 4.108 4.350 0.006 0.000 0.198 98 E C 1.954 178.582 176.600 0.046 0.000 0.998 98 E CA 1.146 57.761 56.400 0.358 0.000 0.818 98 E CB -0.739 29.208 29.700 0.412 0.000 0.741 98 E HN 0.384 nan 8.360 nan 0.000 0.477 99 I N 1.764 122.345 120.570 0.018 0.000 2.290 99 I HA -0.343 3.831 4.170 0.006 0.000 0.253 99 I C 2.283 178.235 176.117 -0.276 0.000 1.112 99 I CA 1.640 62.835 61.300 -0.174 0.000 1.377 99 I CB -0.236 37.734 38.000 -0.051 0.000 1.060 99 I HN 0.288 nan 8.210 nan 0.000 0.428 100 F N 0.683 120.516 119.950 -0.195 0.000 2.120 100 F HA -0.276 4.255 4.527 0.007 0.000 0.300 100 F C 1.901 177.554 175.800 -0.245 0.000 1.095 100 F CA 1.690 59.556 58.000 -0.222 0.000 1.249 100 F CB -1.065 37.783 39.000 -0.252 0.000 0.995 100 F HN 0.103 nan 8.300 nan 0.000 0.480 101 L N 0.974 121.233 121.223 -1.607 0.000 2.179 101 L HA 0.050 4.394 4.340 0.006 0.000 0.208 101 L C 2.684 179.174 176.870 -0.634 0.000 1.096 101 L CA 1.454 55.566 54.840 -1.214 0.000 0.779 101 L CB -1.022 40.346 42.059 -1.151 0.000 0.922 101 L HN 0.295 nan 8.230 nan 0.000 0.443 102 R N -0.686 119.290 120.500 -0.874 0.000 2.081 102 R HA -0.153 4.191 4.340 0.006 0.000 0.235 102 R C 1.998 178.079 176.300 -0.365 0.000 1.131 102 R CA 1.394 57.037 56.100 -0.762 0.000 0.960 102 R CB -0.030 29.589 30.300 -1.135 0.000 0.856 102 R HN 0.335 nan 8.270 nan 0.000 0.436 103 E N 0.841 120.846 120.200 -0.325 0.000 2.077 103 E HA -0.169 4.184 4.350 0.006 0.000 0.193 103 E C 2.109 178.636 176.600 -0.121 0.000 0.989 103 E CA 0.926 57.227 56.400 -0.166 0.000 0.800 103 E CB -0.270 29.368 29.700 -0.104 0.000 0.746 103 E HN 0.384 nan 8.360 nan 0.000 0.452 104 L N 0.296 121.422 121.223 -0.161 0.000 2.017 104 L HA -0.176 4.168 4.340 0.006 0.000 0.208 104 L C 2.576 179.401 176.870 -0.076 0.000 1.073 104 L CA 0.964 55.739 54.840 -0.108 0.000 0.745 104 L CB -0.371 41.623 42.059 -0.107 0.000 0.894 104 L HN 0.110 nan 8.230 nan 0.000 0.432 105 I N -0.935 119.576 120.570 -0.097 0.000 2.208 105 I HA -0.351 3.823 4.170 0.006 0.000 0.245 105 I C 2.847 178.949 176.117 -0.026 0.000 1.097 105 I CA 1.423 62.696 61.300 -0.044 0.000 1.363 105 I CB -0.228 37.759 38.000 -0.021 0.000 1.051 105 I HN 0.262 nan 8.210 nan 0.000 0.413 106 S N 1.166 116.839 115.700 -0.046 0.000 2.365 106 S HA -0.226 4.248 4.470 0.006 0.000 0.225 106 S C 1.895 176.478 174.600 -0.028 0.000 1.039 106 S CA 2.043 60.226 58.200 -0.028 0.000 1.033 106 S CB -0.328 62.844 63.200 -0.047 0.000 0.887 106 S HN 0.440 nan 8.310 nan 0.000 0.447 107 N N 1.968 120.651 118.700 -0.028 0.000 2.142 107 N HA 0.016 4.760 4.740 0.006 0.000 0.186 107 N C 2.063 177.543 175.510 -0.049 0.000 1.023 107 N CA 1.288 54.321 53.050 -0.029 0.000 0.852 107 N CB -1.124 37.367 38.487 0.007 0.000 0.998 107 N HN 0.532 nan 8.380 nan 0.000 0.424 108 A N 0.995 123.787 122.820 -0.047 0.000 1.903 108 A HA -0.231 4.093 4.320 0.006 0.000 0.219 108 A C 2.498 180.010 177.584 -0.120 0.000 1.191 108 A CA 2.407 54.399 52.037 -0.075 0.000 0.638 108 A CB -1.100 17.867 19.000 -0.055 0.000 0.823 108 A HN 0.381 nan 8.150 nan 0.000 0.451 109 S N -0.463 115.203 115.700 -0.057 0.000 2.383 109 S HA -0.199 4.275 4.470 0.006 0.000 0.229 109 S C 1.549 176.122 174.600 -0.044 0.000 1.030 109 S CA 1.829 60.030 58.200 0.002 0.000 1.002 109 S CB -0.541 62.742 63.200 0.138 0.000 0.829 109 S HN 0.567 nan 8.310 nan 0.000 0.467 110 D N 1.145 121.501 120.400 -0.072 0.000 2.194 110 D HA 0.166 4.810 4.640 0.006 0.000 0.204 110 D C 2.224 178.466 176.300 -0.096 0.000 0.964 110 D CA 1.111 55.054 54.000 -0.095 0.000 0.846 110 D CB -0.619 40.124 40.800 -0.095 0.000 0.962 110 D HN 0.501 nan 8.370 nan 0.000 0.490 111 A N 0.649 123.401 122.820 -0.114 0.000 1.898 111 A HA -0.088 4.236 4.320 0.006 0.000 0.216 111 A C 2.304 179.783 177.584 -0.174 0.000 1.181 111 A CA 0.792 52.758 52.037 -0.119 0.000 0.620 111 A CB -0.704 18.229 19.000 -0.111 0.000 0.819 111 A HN 0.187 nan 8.150 nan 0.000 0.442 112 L N -0.644 120.391 121.223 -0.313 0.000 2.093 112 L HA -0.159 4.185 4.340 0.006 0.000 0.208 112 L C 1.962 178.663 176.870 -0.283 0.000 1.085 112 L CA 1.264 55.775 54.840 -0.548 0.000 0.755 112 L CB -0.485 40.759 42.059 -1.358 0.000 0.904 112 L HN 0.312 nan 8.230 nan 0.000 0.435 113 D N 0.052 120.411 120.400 -0.068 0.000 2.218 113 D HA -0.157 4.487 4.640 0.006 0.000 0.204 113 D C 2.147 178.509 176.300 0.104 0.000 0.976 113 D CA 1.084 55.175 54.000 0.152 0.000 0.853 113 D CB 0.159 41.005 40.800 0.077 0.000 0.939 113 D HN 0.283 nan 8.370 nan 0.000 0.481 114 K N -0.013 120.398 120.400 0.018 0.000 2.044 114 K HA -0.053 4.271 4.320 0.006 0.000 0.204 114 K C 2.040 178.641 176.600 0.000 0.000 1.049 114 K CA 0.248 56.544 56.287 0.016 0.000 0.945 114 K CB 0.033 32.527 32.500 -0.009 0.000 0.724 114 K HN 0.002 nan 8.250 nan 0.000 0.440 115 I N 1.470 122.020 120.570 -0.032 0.000 2.394 115 I HA -0.198 3.976 4.170 0.006 0.000 0.251 115 I C 2.164 178.273 176.117 -0.014 0.000 1.136 115 I CA 1.277 62.550 61.300 -0.045 0.000 1.425 115 I CB -0.087 37.862 38.000 -0.085 0.000 1.079 115 I HN 0.025 nan 8.210 nan 0.000 0.425 116 R N -0.232 120.281 120.500 0.022 0.000 2.073 116 R HA -0.127 4.217 4.340 0.006 0.000 0.234 116 R C 2.351 178.671 176.300 0.035 0.000 1.134 116 R CA 1.666 57.802 56.100 0.061 0.000 0.952 116 R CB -0.401 29.989 30.300 0.149 0.000 0.850 116 R HN 0.351 nan 8.270 nan 0.000 0.433 117 L N 0.435 121.675 121.223 0.029 0.000 2.079 117 L HA -0.213 4.130 4.340 0.006 0.000 0.210 117 L C 2.211 179.073 176.870 -0.012 0.000 1.081 117 L CA 1.328 56.164 54.840 -0.007 0.000 0.752 117 L CB -0.182 41.871 42.059 -0.011 0.000 0.896 117 L HN 0.272 nan 8.230 nan 0.000 0.433 118 I N -0.906 119.661 120.570 -0.006 0.000 2.179 118 I HA -0.305 3.869 4.170 0.006 0.000 0.242 118 I C 2.440 178.550 176.117 -0.012 0.000 1.088 118 I CA 1.589 62.882 61.300 -0.011 0.000 1.357 118 I CB -0.313 37.676 38.000 -0.017 0.000 1.051 118 I HN 0.334 nan 8.210 nan 0.000 0.409 119 S N 0.796 116.490 115.700 -0.010 0.000 2.595 119 S HA -0.012 4.462 4.470 0.006 0.000 0.235 119 S C 1.694 176.292 174.600 -0.003 0.000 0.974 119 S CA 0.539 58.735 58.200 -0.007 0.000 0.942 119 S CB -0.691 62.508 63.200 -0.001 0.000 0.766 119 S HN 0.404 nan 8.310 nan 0.000 0.536 120 L N 1.514 122.733 121.223 -0.007 0.000 2.095 120 L HA 0.001 4.345 4.340 0.006 0.000 0.204 120 L C 3.065 179.928 176.870 -0.011 0.000 1.080 120 L CA 1.480 56.313 54.840 -0.012 0.000 0.759 120 L CB -1.037 41.007 42.059 -0.025 0.000 0.914 120 L HN 0.568 nan 8.230 nan 0.000 0.439 121 T N -4.970 109.578 114.554 -0.011 0.000 3.039 121 T HA 0.005 4.359 4.350 0.006 0.000 0.250 121 T C 0.687 175.384 174.700 -0.005 0.000 1.052 121 T CA -0.136 61.960 62.100 -0.007 0.000 1.125 121 T CB 0.026 68.889 68.868 -0.007 0.000 0.908 121 T HN -0.021 nan 8.240 nan 0.000 0.473 122 D N 1.615 122.011 120.400 -0.007 0.000 2.317 122 D HA 0.475 5.119 4.640 0.006 0.000 0.234 122 D C 1.123 177.419 176.300 -0.008 0.000 1.112 122 D CA 0.166 54.162 54.000 -0.007 0.000 0.840 122 D CB 1.542 42.336 40.800 -0.011 0.000 1.078 122 D HN 0.426 nan 8.370 nan 0.000 0.486 123 E N 3.508 123.704 120.200 -0.005 0.000 2.274 123 E HA -0.140 4.214 4.350 0.006 0.000 0.194 123 E C 1.073 177.669 176.600 -0.007 0.000 0.996 123 E CA 0.976 57.373 56.400 -0.004 0.000 0.840 123 E CB -0.407 29.293 29.700 -0.001 0.000 0.772 123 E HN 0.494 nan 8.360 nan 0.000 0.491 124 N N -0.648 118.046 118.700 -0.010 0.000 2.322 124 N HA 0.189 4.933 4.740 0.006 0.000 0.181 124 N C 2.133 177.629 175.510 -0.024 0.000 1.088 124 N CA 0.850 53.892 53.050 -0.014 0.000 0.885 124 N CB 0.399 38.879 38.487 -0.012 0.000 1.013 124 N HN 0.414 nan 8.380 nan 0.000 0.472 125 A N 1.800 124.602 122.820 -0.029 0.000 1.944 125 A HA -0.178 4.146 4.320 0.006 0.000 0.222 125 A C 1.844 179.396 177.584 -0.054 0.000 1.237 125 A CA 1.421 53.430 52.037 -0.047 0.000 0.668 125 A CB -0.867 18.108 19.000 -0.042 0.000 0.830 125 A HN 0.291 nan 8.150 nan 0.000 0.471 126 L N -1.219 119.983 121.223 -0.036 0.000 2.653 126 L HA 0.190 4.534 4.340 0.006 0.000 0.231 126 L C 2.413 179.265 176.870 -0.029 0.000 1.153 126 L CA 0.277 55.097 54.840 -0.034 0.000 0.933 126 L CB -0.273 41.775 42.059 -0.019 0.000 1.175 126 L HN 0.430 nan 8.230 nan 0.000 0.473 127 A N 0.603 123.406 122.820 -0.028 0.000 2.015 127 A HA -0.045 4.279 4.320 0.006 0.000 0.219 127 A C 2.333 179.902 177.584 -0.025 0.000 1.163 127 A CA 1.501 53.525 52.037 -0.022 0.000 0.646 127 A CB -0.616 18.373 19.000 -0.018 0.000 0.806 127 A HN 0.433 nan 8.150 nan 0.000 0.448 128 G N -1.163 107.616 108.800 -0.035 0.000 2.422 128 G HA2 -0.024 3.940 3.960 0.006 0.000 0.218 128 G HA3 -0.024 3.940 3.960 0.006 0.000 0.218 128 G C 0.542 175.422 174.900 -0.035 0.000 1.140 128 G CA 0.908 45.987 45.100 -0.035 0.000 0.775 128 G HN 0.509 nan 8.290 nan 0.000 0.545 129 N N -0.817 117.860 118.700 -0.038 0.000 2.648 129 N HA 0.073 4.817 4.740 0.006 0.000 0.272 129 N C 0.080 175.571 175.510 -0.033 0.000 1.118 129 N CA -0.461 52.567 53.050 -0.037 0.000 0.973 129 N CB 1.526 39.985 38.487 -0.047 0.000 1.565 129 N HN -0.180 nan 8.380 nan 0.000 0.542 130 E N 0.962 121.148 120.200 -0.023 0.000 2.274 130 E HA -0.071 4.283 4.350 0.006 0.000 0.194 130 E C 0.063 176.659 176.600 -0.007 0.000 0.996 130 E CA 0.676 57.068 56.400 -0.013 0.000 0.840 130 E CB 0.311 30.008 29.700 -0.006 0.000 0.772 130 E HN 0.752 nan 8.360 nan 0.000 0.491 131 E N 0.254 120.443 120.200 -0.017 0.000 2.318 131 E HA 0.266 4.620 4.350 0.006 0.000 0.265 131 E C -0.380 176.213 176.600 -0.012 0.000 1.069 131 E CA -0.339 56.056 56.400 -0.008 0.000 0.893 131 E CB 0.953 30.635 29.700 -0.030 0.000 1.076 131 E HN -0.072 nan 8.360 nan 0.000 0.414 132 L N 2.939 124.178 121.223 0.025 0.000 2.457 132 L HA 0.342 4.686 4.340 0.006 0.000 0.252 132 L C -0.571 176.310 176.870 0.018 0.000 1.132 132 L CA -0.495 54.340 54.840 -0.009 0.000 0.938 132 L CB 0.952 43.053 42.059 0.071 0.000 1.246 132 L HN 0.774 nan 8.230 nan 0.000 0.476 133 T N -1.471 113.061 114.554 -0.036 0.000 2.883 133 T HA 0.697 5.051 4.350 0.006 0.000 0.301 133 T C -0.571 174.103 174.700 -0.044 0.000 1.158 133 T CA -0.735 61.380 62.100 0.025 0.000 1.007 133 T CB 2.398 71.340 68.868 0.123 0.000 1.186 133 T HN -0.083 nan 8.240 nan 0.000 0.499 134 V N 1.958 121.864 119.914 -0.014 0.000 2.398 134 V HA 0.550 4.674 4.120 0.006 0.000 0.286 134 V C -0.116 175.977 176.094 -0.001 0.000 1.026 134 V CA -0.725 61.560 62.300 -0.024 0.000 0.868 134 V CB 1.218 33.033 31.823 -0.013 0.000 0.982 134 V HN 0.864 nan 8.190 nan 0.000 0.443 135 K N 5.538 125.920 120.400 -0.031 0.000 2.507 135 K HA 0.611 4.935 4.320 0.006 0.000 0.253 135 K C -1.172 175.537 176.600 0.181 0.000 0.969 135 K CA -0.380 55.865 56.287 -0.070 0.000 0.908 135 K CB 1.850 34.059 32.500 -0.486 0.000 1.127 135 K HN 0.570 nan 8.250 nan 0.000 0.437 136 I N 2.918 123.697 120.570 0.349 0.000 2.336 136 I HA 0.299 4.473 4.170 0.006 0.000 0.292 136 I C -0.168 176.256 176.117 0.512 0.000 0.991 136 I CA -0.515 61.003 61.300 0.363 0.000 1.227 136 I CB 1.221 39.381 38.000 0.265 0.000 1.366 136 I HN 0.325 nan 8.210 nan 0.000 0.466 137 K N 5.605 126.263 120.400 0.430 0.000 2.427 137 K HA 0.557 4.881 4.320 0.006 0.000 0.252 137 K C -1.520 175.264 176.600 0.307 0.000 0.931 137 K CA -0.506 56.022 56.287 0.401 0.000 0.793 137 K CB 2.003 34.701 32.500 0.330 0.000 1.211 137 K HN 0.627 nan 8.250 nan 0.000 0.426 138 C N 1.803 121.262 119.300 0.264 0.000 2.405 138 C HA 0.410 4.874 4.460 0.006 0.000 0.365 138 C C -0.297 174.767 174.990 0.124 0.000 1.233 138 C CA -0.258 58.863 59.018 0.172 0.000 2.230 138 C CB 0.533 28.386 27.740 0.187 0.000 2.443 138 C HN 0.771 nan 8.230 nan 0.000 0.556 139 D N 0.651 121.087 120.400 0.060 0.000 2.517 139 D HA 0.232 4.876 4.640 0.006 0.000 0.263 139 D C 0.772 177.083 176.300 0.018 0.000 1.233 139 D CA -0.126 53.896 54.000 0.038 0.000 0.849 139 D CB 0.595 41.439 40.800 0.073 0.000 1.261 139 D HN 0.667 nan 8.370 nan 0.000 0.516 140 K N 0.808 121.225 120.400 0.029 0.000 2.063 140 K HA -0.183 4.140 4.320 0.006 0.000 0.208 140 K C 1.879 178.489 176.600 0.017 0.000 1.048 140 K CA 2.177 58.483 56.287 0.031 0.000 0.928 140 K CB -1.117 31.411 32.500 0.046 0.000 0.713 140 K HN 0.461 nan 8.250 nan 0.000 0.442 141 E N 1.478 121.682 120.200 0.008 0.000 2.110 141 E HA -0.147 4.207 4.350 0.006 0.000 0.193 141 E C 2.081 178.682 176.600 0.002 0.000 0.988 141 E CA 1.635 58.037 56.400 0.003 0.000 0.804 141 E CB -0.425 29.271 29.700 -0.006 0.000 0.745 141 E HN 0.778 nan 8.360 nan 0.000 0.458 142 K N -0.797 119.604 120.400 0.003 0.000 2.404 142 K HA 0.101 4.424 4.320 0.006 0.000 0.194 142 K C 0.641 177.239 176.600 -0.004 0.000 1.023 142 K CA 0.404 56.693 56.287 0.004 0.000 1.094 142 K CB 0.371 32.881 32.500 0.016 0.000 0.841 142 K HN 0.351 nan 8.250 nan 0.000 0.523 143 N N 1.008 119.704 118.700 -0.006 0.000 2.776 143 N HA -0.172 4.572 4.740 0.006 0.000 0.249 143 N C -1.229 174.255 175.510 -0.044 0.000 1.111 143 N CA 0.536 53.578 53.050 -0.013 0.000 0.711 143 N CB -1.450 37.032 38.487 -0.008 0.000 1.065 143 N HN 0.137 nan 8.380 nan 0.000 0.556 144 L N -0.328 120.852 121.223 -0.071 0.000 2.322 144 L HA 0.734 5.078 4.340 0.006 0.000 0.269 144 L C -0.175 176.541 176.870 -0.256 0.000 1.012 144 L CA -1.249 53.480 54.840 -0.185 0.000 0.815 144 L CB 1.530 43.450 42.059 -0.231 0.000 1.295 144 L HN 0.120 nan 8.230 nan 0.000 0.438 145 L N 1.847 122.858 121.223 -0.354 0.000 2.404 145 L HA 0.468 4.812 4.340 0.006 0.000 0.272 145 L C -0.956 175.715 176.870 -0.331 0.000 0.980 145 L CA -0.089 54.599 54.840 -0.253 0.000 0.836 145 L CB 1.119 43.145 42.059 -0.054 0.000 1.238 145 L HN 0.412 nan 8.230 nan 0.000 0.408 146 H N 4.650 123.770 119.070 0.083 0.000 2.457 146 H HA 0.655 5.215 4.556 0.006 0.000 0.335 146 H C -0.962 174.424 175.328 0.098 0.000 1.115 146 H CA -0.692 55.402 56.048 0.076 0.000 1.219 146 H CB 2.155 31.961 29.762 0.074 0.000 1.471 146 H HN 0.374 nan 8.280 nan 0.000 0.491 147 V N 3.541 123.563 119.914 0.180 0.000 2.385 147 V HA 0.137 4.261 4.120 0.006 0.000 0.277 147 V C -0.022 176.121 176.094 0.080 0.000 1.012 147 V CA -0.650 61.721 62.300 0.119 0.000 0.832 147 V CB 1.179 33.043 31.823 0.068 0.000 1.028 147 V HN 0.764 nan 8.190 nan 0.000 0.436 148 T N 3.338 117.935 114.554 0.072 0.000 2.770 148 T HA 0.473 4.827 4.350 0.006 0.000 0.297 148 T C -0.326 174.360 174.700 -0.023 0.000 0.997 148 T CA -0.451 61.663 62.100 0.022 0.000 0.949 148 T CB 0.866 69.741 68.868 0.012 0.000 0.941 148 T HN 0.894 nan 8.240 nan 0.000 0.457 149 D N 0.907 121.283 120.400 -0.040 0.000 2.163 149 D HA 0.357 5.000 4.640 0.006 0.000 0.248 149 D C 0.781 177.027 176.300 -0.091 0.000 1.035 149 D CA -0.849 53.102 54.000 -0.081 0.000 0.872 149 D CB 0.880 41.620 40.800 -0.101 0.000 1.183 149 D HN 0.362 nan 8.370 nan 0.000 0.445 150 T N -0.424 114.061 114.554 -0.116 0.000 3.332 150 T HA 0.408 4.762 4.350 0.006 0.000 0.246 150 T C 0.972 175.595 174.700 -0.130 0.000 0.943 150 T CA -0.610 61.427 62.100 -0.106 0.000 0.922 150 T CB -0.453 68.357 68.868 -0.096 0.000 1.086 150 T HN 0.487 nan 8.240 nan 0.000 0.590 151 G N 0.574 109.291 108.800 -0.137 0.000 2.514 151 G HA2 0.268 4.232 3.960 0.006 0.000 0.245 151 G HA3 0.268 4.232 3.960 0.006 0.000 0.245 151 G C 1.101 175.930 174.900 -0.119 0.000 1.488 151 G CA -0.058 44.949 45.100 -0.155 0.000 1.063 151 G HN 0.250 nan 8.290 nan 0.000 0.557 152 V N 0.141 119.995 119.914 -0.100 0.000 2.626 152 V HA 0.315 4.439 4.120 0.006 0.000 0.252 152 V C 1.557 177.621 176.094 -0.051 0.000 1.067 152 V CA 2.359 64.609 62.300 -0.083 0.000 1.081 152 V CB -1.183 30.622 31.823 -0.029 0.000 0.686 152 V HN 1.972 nan 8.190 nan 0.000 0.468 153 G N -0.057 108.742 108.800 -0.002 0.000 2.828 153 G HA2 -0.233 3.731 3.960 0.006 0.000 0.463 153 G HA3 -0.233 3.731 3.960 0.006 0.000 0.463 153 G C -0.596 174.404 174.900 0.167 0.000 1.394 153 G CA 0.136 45.272 45.100 0.060 0.000 0.862 153 G HN 0.496 nan 8.290 nan 0.000 0.540 154 M N 1.203 120.870 119.600 0.111 0.000 2.267 154 M HA 0.402 4.886 4.480 0.006 0.000 0.289 154 M C 0.748 177.019 176.300 -0.048 0.000 1.043 154 M CA -0.418 54.878 55.300 -0.007 0.000 0.928 154 M CB 2.466 35.015 32.600 -0.084 0.000 1.613 154 M HN 1.082 nan 8.290 nan 0.000 0.450 155 T N -1.072 113.354 114.554 -0.214 0.000 2.802 155 T HA 0.217 4.571 4.350 0.006 0.000 0.305 155 T C 1.069 175.615 174.700 -0.257 0.000 1.053 155 T CA -0.394 61.569 62.100 -0.228 0.000 1.058 155 T CB 1.313 69.999 68.868 -0.302 0.000 0.988 155 T HN 0.835 nan 8.240 nan 0.000 0.539 156 R N 0.871 121.123 120.500 -0.414 0.000 2.083 156 R HA -0.153 4.191 4.340 0.006 0.000 0.237 156 R C 2.824 179.016 176.300 -0.180 0.000 1.137 156 R CA 2.192 58.023 56.100 -0.448 0.000 0.951 156 R CB -1.145 28.780 30.300 -0.625 0.000 0.851 156 R HN 0.943 nan 8.270 nan 0.000 0.434 157 E N 1.167 121.278 120.200 -0.148 0.000 2.118 157 E HA -0.231 4.123 4.350 0.006 0.000 0.195 157 E C 1.737 178.280 176.600 -0.094 0.000 0.992 157 E CA 1.667 58.016 56.400 -0.086 0.000 0.804 157 E CB -0.501 29.150 29.700 -0.081 0.000 0.741 157 E HN 0.705 nan 8.360 nan 0.000 0.458 158 E N -0.229 119.885 120.200 -0.143 0.000 2.028 158 E HA -0.046 4.308 4.350 0.006 0.000 0.191 158 E C 2.394 178.889 176.600 -0.175 0.000 0.988 158 E CA 0.949 57.255 56.400 -0.158 0.000 0.799 158 E CB -0.218 29.367 29.700 -0.192 0.000 0.755 158 E HN 0.492 nan 8.360 nan 0.000 0.447 159 L N 0.719 121.835 121.223 -0.179 0.000 2.043 159 L HA -0.247 4.097 4.340 0.006 0.000 0.212 159 L C 2.503 179.230 176.870 -0.238 0.000 1.075 159 L CA 0.983 55.678 54.840 -0.241 0.000 0.752 159 L CB -0.510 41.480 42.059 -0.115 0.000 0.891 159 L HN 0.063 nan 8.230 nan 0.000 0.432 160 V N -0.081 119.814 119.914 -0.032 0.000 2.307 160 V HA -0.289 3.835 4.120 0.006 0.000 0.245 160 V C 3.005 179.106 176.094 0.013 0.000 1.045 160 V CA 2.431 64.799 62.300 0.114 0.000 1.024 160 V CB -0.981 30.981 31.823 0.231 0.000 0.651 160 V HN 0.555 nan 8.190 nan 0.000 0.449 161 K N 0.338 120.715 120.400 -0.037 0.000 2.031 161 K HA -0.143 4.181 4.320 0.006 0.000 0.205 161 K C 1.785 178.321 176.600 -0.106 0.000 1.049 161 K CA 1.728 57.989 56.287 -0.044 0.000 0.939 161 K CB -1.025 31.447 32.500 -0.047 0.000 0.717 161 K HN 0.567 nan 8.250 nan 0.000 0.438 162 N N 0.225 118.818 118.700 -0.178 0.000 2.381 162 N HA 0.039 4.783 4.740 0.006 0.000 0.182 162 N C 1.313 176.641 175.510 -0.303 0.000 1.025 162 N CA 1.169 54.084 53.050 -0.225 0.000 0.888 162 N CB 0.157 38.489 38.487 -0.258 0.000 0.965 162 N HN 0.474 nan 8.380 nan 0.000 0.438 163 L N -2.748 118.234 121.223 -0.401 0.000 2.817 163 L HA 0.437 4.781 4.340 0.006 0.000 0.248 163 L C 1.615 178.342 176.870 -0.238 0.000 1.133 163 L CA 0.132 54.675 54.840 -0.494 0.000 0.935 163 L CB 0.502 41.894 42.059 -1.112 0.000 1.266 163 L HN 0.052 nan 8.230 nan 0.000 0.535 164 G N 0.068 108.747 108.800 -0.202 0.000 2.833 164 G HA2 0.201 4.165 3.960 0.006 0.000 0.214 164 G HA3 0.201 4.165 3.960 0.006 0.000 0.214 164 G C 0.509 175.490 174.900 0.135 0.000 1.075 164 G CA 0.732 45.814 45.100 -0.030 0.000 0.799 164 G HN 0.288 nan 8.290 nan 0.000 0.541 198 G N 0.559 109.473 108.800 0.191 0.000 2.408 198 G HA2 -0.092 3.872 3.960 0.006 0.000 0.217 198 G HA3 -0.092 3.872 3.960 0.006 0.000 0.217 198 G C 0.950 176.020 174.900 0.283 0.000 1.150 198 G CA 1.120 46.337 45.100 0.195 0.000 0.776 198 G HN 1.032 nan 8.290 nan 0.000 0.542 199 F N 0.887 120.861 119.950 0.040 0.000 2.326 199 F HA -0.483 4.048 4.527 0.006 0.000 0.234 199 F C 2.190 177.983 175.800 -0.012 0.000 1.215 199 F CA 2.611 60.577 58.000 -0.057 0.000 1.774 199 F CB -0.922 37.952 39.000 -0.211 0.000 0.668 199 F HN 0.234 nan 8.300 nan 0.000 0.407 200 Y N 1.516 122.047 120.300 0.385 0.000 2.491 200 Y HA -0.273 4.281 4.550 0.006 0.000 0.280 200 Y C 2.737 178.734 175.900 0.160 0.000 1.177 200 Y CA 1.205 59.505 58.100 0.332 0.000 1.366 200 Y CB -1.129 37.594 38.460 0.439 0.000 0.966 200 Y HN 0.416 nan 8.280 nan 0.000 0.573 201 S N -0.291 115.515 115.700 0.176 0.000 2.440 201 S HA -0.276 4.197 4.470 0.006 0.000 0.238 201 S C 2.219 176.814 174.600 -0.008 0.000 1.010 201 S CA 0.723 58.983 58.200 0.101 0.000 0.972 201 S CB -0.683 62.565 63.200 0.080 0.000 0.774 201 S HN 0.454 nan 8.310 nan 0.000 0.501 202 A N 0.647 123.352 122.820 -0.191 0.000 2.076 202 A HA 0.081 4.404 4.320 0.006 0.000 0.220 202 A C 1.657 178.984 177.584 -0.428 0.000 1.160 202 A CA 1.099 52.898 52.037 -0.397 0.000 0.653 202 A CB -0.990 17.636 19.000 -0.624 0.000 0.801 202 A HN 0.572 nan 8.150 nan 0.000 0.455 203 F N -0.537 119.337 119.950 -0.128 0.000 2.661 203 F HA 0.098 4.628 4.527 0.006 0.000 0.298 203 F C 1.802 177.553 175.800 -0.082 0.000 1.137 203 F CA 0.428 58.388 58.000 -0.066 0.000 1.454 203 F CB -0.267 38.756 39.000 0.038 0.000 1.103 203 F HN 0.114 nan 8.300 nan 0.000 0.577 204 L N -0.426 120.820 121.223 0.039 0.000 2.131 204 L HA -0.167 4.177 4.340 0.006 0.000 0.210 204 L C 2.164 178.975 176.870 -0.098 0.000 1.092 204 L CA 1.268 56.103 54.840 -0.008 0.000 0.759 204 L CB -0.486 41.571 42.059 -0.005 0.000 0.903 204 L HN 0.181 nan 8.230 nan 0.000 0.435 205 V N -4.976 114.771 119.914 -0.278 0.000 3.605 205 V HA 0.518 4.641 4.120 0.006 0.000 0.284 205 V C 0.589 176.513 176.094 -0.284 0.000 1.386 205 V CA 0.075 62.157 62.300 -0.364 0.000 1.053 205 V CB 0.017 31.338 31.823 -0.836 0.000 0.857 205 V HN 0.122 nan 8.190 nan 0.000 0.436 206 A N -0.086 122.588 122.820 -0.243 0.000 2.386 206 A HA 0.711 5.035 4.320 0.006 0.000 0.311 206 A C 0.147 177.712 177.584 -0.031 0.000 1.068 206 A CA -0.168 51.757 52.037 -0.187 0.000 0.743 206 A CB 1.532 20.346 19.000 -0.310 0.000 1.258 206 A HN 0.113 nan 8.150 nan 0.000 0.429 207 D N -0.011 120.388 120.400 -0.002 0.000 2.249 207 D HA 0.086 4.730 4.640 0.006 0.000 0.205 207 D C 0.144 176.513 176.300 0.115 0.000 0.962 207 D CA 1.383 55.427 54.000 0.074 0.000 0.860 207 D CB 0.389 41.211 40.800 0.036 0.000 0.955 207 D HN 0.457 nan 8.370 nan 0.000 0.505 208 K N 0.085 120.504 120.400 0.031 0.000 2.535 208 K HA 0.383 4.707 4.320 0.006 0.000 0.251 208 K C -1.774 174.783 176.600 -0.072 0.000 0.942 208 K CA -0.506 55.803 56.287 0.037 0.000 0.798 208 K CB 2.246 34.759 32.500 0.022 0.000 1.267 208 K HN -0.346 nan 8.250 nan 0.000 0.434 209 V N 5.842 125.715 119.914 -0.068 0.000 2.409 209 V HA 0.539 4.663 4.120 0.006 0.000 0.291 209 V C -0.435 175.734 176.094 0.125 0.000 1.020 209 V CA -0.659 61.588 62.300 -0.089 0.000 0.848 209 V CB 1.275 32.923 31.823 -0.292 0.000 0.990 209 V HN 0.670 nan 8.190 nan 0.000 0.430 210 I N 5.270 125.910 120.570 0.117 0.000 2.382 210 I HA 0.400 4.574 4.170 0.006 0.000 0.285 210 I C -0.511 175.745 176.117 0.232 0.000 1.007 210 I CA -0.699 60.711 61.300 0.184 0.000 1.142 210 I CB 1.915 39.981 38.000 0.110 0.000 1.289 210 I HN 0.278 nan 8.210 nan 0.000 0.453 211 V N 5.218 125.353 119.914 0.368 0.000 2.318 211 V HA 0.256 4.380 4.120 0.006 0.000 0.271 211 V C 0.296 176.518 176.094 0.214 0.000 1.030 211 V CA -0.326 62.128 62.300 0.256 0.000 0.844 211 V CB 0.981 32.919 31.823 0.191 0.000 1.015 211 V HN 0.687 nan 8.190 nan 0.000 0.460 212 T N 4.132 118.771 114.554 0.143 0.000 2.733 212 T HA 0.457 4.811 4.350 0.006 0.000 0.294 212 T C 0.049 174.801 174.700 0.087 0.000 0.956 212 T CA -0.000 62.169 62.100 0.115 0.000 0.987 212 T CB 1.166 70.081 68.868 0.078 0.000 0.920 212 T HN 0.643 nan 8.240 nan 0.000 0.470 213 S N 2.268 118.029 115.700 0.103 0.000 2.599 213 S HA 0.767 5.241 4.470 0.006 0.000 0.287 213 S C -1.358 173.303 174.600 0.103 0.000 1.105 213 S CA -0.863 57.385 58.200 0.081 0.000 0.899 213 S CB 1.345 64.581 63.200 0.060 0.000 1.100 213 S HN 0.576 nan 8.310 nan 0.000 0.482 214 K N 2.376 122.824 120.400 0.080 0.000 2.637 214 K HA 0.361 4.685 4.320 0.006 0.000 0.248 214 K C -1.558 175.094 176.600 0.087 0.000 0.971 214 K CA -0.505 55.835 56.287 0.088 0.000 0.858 214 K CB 0.649 33.173 32.500 0.041 0.000 1.170 214 K HN 0.773 nan 8.250 nan 0.000 0.443 215 H N 3.245 122.328 119.070 0.022 0.000 2.502 215 H HA 0.346 4.906 4.556 0.006 0.000 0.338 215 H C 0.040 175.372 175.328 0.006 0.000 1.155 215 H CA -0.344 55.704 56.048 0.000 0.000 1.237 215 H CB 1.604 31.359 29.762 -0.012 0.000 1.534 215 H HN 0.650 nan 8.280 nan 0.000 0.523 216 N N 1.935 120.432 118.700 -0.339 0.000 2.289 216 N HA -0.139 4.605 4.740 0.006 0.000 0.184 216 N C 0.447 175.994 175.510 0.062 0.000 1.016 216 N CA 0.734 53.707 53.050 -0.129 0.000 0.872 216 N CB 0.107 38.470 38.487 -0.207 0.000 0.973 216 N HN 0.528 nan 8.380 nan 0.000 0.433 217 N N 0.574 119.451 118.700 0.296 0.000 2.268 217 N HA 0.033 4.776 4.740 0.006 0.000 0.204 217 N C -0.645 174.952 175.510 0.146 0.000 1.124 217 N CA 0.266 53.443 53.050 0.210 0.000 0.838 217 N CB 0.593 39.206 38.487 0.209 0.000 0.994 217 N HN 0.212 nan 8.380 nan 0.000 0.489 218 D N -1.000 119.496 120.400 0.160 0.000 2.639 218 D HA 0.131 4.775 4.640 0.006 0.000 0.271 218 D C -0.616 175.777 176.300 0.154 0.000 1.254 218 D CA -0.290 53.797 54.000 0.144 0.000 0.810 218 D CB 1.583 42.458 40.800 0.124 0.000 1.351 218 D HN 0.041 nan 8.370 nan 0.000 0.427 219 T N -1.299 113.362 114.554 0.179 0.000 2.874 219 T HA 0.392 4.746 4.350 0.006 0.000 0.281 219 T C 0.500 175.275 174.700 0.125 0.000 0.994 219 T CA -0.571 61.589 62.100 0.100 0.000 1.015 219 T CB 1.065 69.944 68.868 0.019 0.000 1.028 219 T HN 0.374 nan 8.240 nan 0.000 0.523 220 Q N 0.646 120.453 119.800 0.013 0.000 2.428 220 Q HA 0.158 4.502 4.340 0.006 0.000 0.276 220 Q C -0.954 174.957 176.000 -0.148 0.000 1.059 220 Q CA 0.507 56.323 55.803 0.021 0.000 0.923 220 Q CB 0.198 28.929 28.738 -0.010 0.000 1.283 220 Q HN 0.837 nan 8.270 nan 0.000 0.447 221 H N 0.975 120.076 119.070 0.053 0.000 2.985 221 H HA 0.568 5.128 4.556 0.006 0.000 0.360 221 H C -1.148 174.236 175.328 0.093 0.000 1.221 221 H CA -0.587 55.504 56.048 0.072 0.000 1.121 221 H CB 1.368 31.179 29.762 0.082 0.000 1.854 221 H HN 0.513 nan 8.280 nan 0.000 0.551 222 I N 1.182 121.897 120.570 0.242 0.000 2.499 222 I HA 0.168 4.342 4.170 0.006 0.000 0.288 222 I C -1.325 174.966 176.117 0.291 0.000 1.048 222 I CA -0.498 60.931 61.300 0.216 0.000 1.062 222 I CB 1.753 39.829 38.000 0.126 0.000 1.238 222 I HN 0.445 nan 8.210 nan 0.000 0.426 223 W N 7.476 128.842 121.300 0.109 0.000 2.529 223 W HA 0.586 5.250 4.660 0.007 0.000 0.321 223 W C -0.714 175.879 176.519 0.122 0.000 1.047 223 W CA -0.124 57.296 57.345 0.125 0.000 1.216 223 W CB 1.347 30.846 29.460 0.064 0.000 1.357 223 W HN 0.514 nan 8.180 nan 0.000 0.489 224 E N 3.377 123.323 120.200 -0.423 0.000 2.367 224 E HA 0.721 5.075 4.350 0.006 0.000 0.273 224 E C -1.489 174.669 176.600 -0.737 0.000 0.903 224 E CA -1.081 55.076 56.400 -0.404 0.000 0.764 224 E CB 2.125 31.751 29.700 -0.125 0.000 1.252 224 E HN 0.210 nan 8.360 nan 0.000 0.446 225 S N 0.996 116.446 115.700 -0.415 0.000 2.562 225 S HA 0.281 4.755 4.470 0.006 0.000 0.274 225 S C -1.328 173.378 174.600 0.177 0.000 1.160 225 S CA -0.474 57.622 58.200 -0.174 0.000 0.933 225 S CB 0.899 63.986 63.200 -0.187 0.000 1.100 225 S HN 0.659 nan 8.310 nan 0.000 0.468 226 D N 2.754 123.234 120.400 0.134 0.000 2.395 226 D HA 0.133 4.777 4.640 0.006 0.000 0.226 226 D C 0.993 177.347 176.300 0.090 0.000 1.146 226 D CA 0.658 54.768 54.000 0.184 0.000 0.830 226 D CB -0.179 40.668 40.800 0.078 0.000 0.958 226 D HN 1.156 nan 8.370 nan 0.000 0.501 227 S N -0.463 115.229 115.700 -0.013 0.000 2.981 227 S HA -0.301 4.173 4.470 0.006 0.000 0.274 227 S C 0.661 175.186 174.600 -0.124 0.000 1.297 227 S CA 1.174 59.168 58.200 -0.344 0.000 1.266 227 S CB -2.307 60.337 63.200 -0.926 0.000 1.542 227 S HN 0.407 nan 8.310 nan 0.000 0.674 228 N N 2.141 120.819 118.700 -0.036 0.000 2.322 228 N HA 0.260 5.004 4.740 0.006 0.000 0.181 228 N C 0.536 176.052 175.510 0.009 0.000 1.088 228 N CA 1.029 54.069 53.050 -0.018 0.000 0.885 228 N CB 0.302 38.777 38.487 -0.019 0.000 1.013 228 N HN 1.052 nan 8.380 nan 0.000 0.472 229 E N -0.782 119.441 120.200 0.038 0.000 2.388 229 E HA 0.398 4.752 4.350 0.006 0.000 0.269 229 E C -1.489 175.176 176.600 0.108 0.000 1.172 229 E CA -1.003 55.416 56.400 0.032 0.000 0.887 229 E CB 1.179 30.840 29.700 -0.065 0.000 1.544 229 E HN -0.079 nan 8.360 nan 0.000 0.451 230 F N -0.693 119.186 119.950 -0.118 0.000 2.693 230 F HA 0.798 5.329 4.527 0.007 0.000 0.309 230 F C -1.538 174.119 175.800 -0.239 0.000 1.129 230 F CA -0.308 57.503 58.000 -0.314 0.000 0.948 230 F CB 1.991 40.712 39.000 -0.465 0.000 1.315 230 F HN 0.710 nan 8.300 nan 0.000 0.447 231 S N 1.313 116.922 115.700 -0.152 0.000 2.575 231 S HA 0.804 5.277 4.470 0.006 0.000 0.278 231 S C -1.892 172.739 174.600 0.051 0.000 1.139 231 S CA -0.659 57.488 58.200 -0.088 0.000 0.954 231 S CB 1.505 64.646 63.200 -0.099 0.000 1.054 231 S HN 0.912 nan 8.310 nan 0.000 0.483 232 V N 4.728 124.741 119.914 0.165 0.000 2.357 232 V HA 0.565 4.689 4.120 0.006 0.000 0.284 232 V C 0.094 176.300 176.094 0.187 0.000 1.018 232 V CA -0.653 61.794 62.300 0.244 0.000 0.841 232 V CB 0.645 32.679 31.823 0.352 0.000 0.991 232 V HN 0.962 nan 8.190 nan 0.000 0.437 233 I N 2.118 122.792 120.570 0.173 0.000 2.797 233 I HA 0.994 5.168 4.170 0.006 0.000 0.307 233 I C 0.334 176.519 176.117 0.114 0.000 1.033 233 I CA -0.834 60.540 61.300 0.124 0.000 1.071 233 I CB 2.004 40.037 38.000 0.056 0.000 1.255 233 I HN 0.564 nan 8.210 nan 0.000 0.445 234 A N 2.844 125.663 122.820 -0.001 0.000 2.407 234 A HA 0.157 4.480 4.320 0.006 0.000 0.248 234 A C -0.187 177.313 177.584 -0.139 0.000 1.082 234 A CA -0.195 51.694 52.037 -0.246 0.000 0.785 234 A CB 0.120 18.978 19.000 -0.237 0.000 1.020 234 A HN 0.823 nan 8.150 nan 0.000 0.489 235 D N 2.626 122.925 120.400 -0.169 0.000 2.338 235 D HA 0.193 4.837 4.640 0.006 0.000 0.255 235 D C -1.184 175.078 176.300 -0.063 0.000 1.237 235 D CA -1.614 52.341 54.000 -0.075 0.000 0.883 235 D CB 1.058 41.826 40.800 -0.053 0.000 1.087 235 D HN 0.222 nan 8.370 nan 0.000 0.485 236 P HA -0.146 nan 4.420 nan 0.000 0.217 236 P C 0.939 178.220 177.300 -0.031 0.000 1.148 236 P CA 0.898 63.979 63.100 -0.032 0.000 0.828 236 P CB 0.324 32.011 31.700 -0.022 0.000 0.783 237 R N -0.763 119.719 120.500 -0.030 0.000 2.280 237 R HA 0.205 4.549 4.340 0.006 0.000 0.207 237 R C 1.476 177.757 176.300 -0.031 0.000 1.043 237 R CA 0.586 56.669 56.100 -0.029 0.000 1.006 237 R CB -0.601 29.682 30.300 -0.029 0.000 0.885 237 R HN 0.245 nan 8.270 nan 0.000 0.467 238 G N 1.409 110.186 108.800 -0.038 0.000 2.593 238 G HA2 -0.344 3.620 3.960 0.006 0.000 0.237 238 G HA3 -0.344 3.620 3.960 0.006 0.000 0.237 238 G C -0.652 174.228 174.900 -0.033 0.000 1.312 238 G CA -0.189 44.888 45.100 -0.038 0.000 0.896 238 G HN 0.382 nan 8.290 nan 0.000 0.574 239 N N 1.329 120.014 118.700 -0.025 0.000 2.605 239 N HA 0.287 5.031 4.740 0.006 0.000 0.282 239 N C 1.816 177.315 175.510 -0.019 0.000 1.206 239 N CA 1.172 54.212 53.050 -0.017 0.000 1.074 239 N CB 0.057 38.538 38.487 -0.010 0.000 1.434 239 N HN 0.946 nan 8.380 nan 0.000 0.506 240 T N -0.459 114.082 114.554 -0.022 0.000 3.054 240 T HA 0.045 4.398 4.350 0.006 0.000 0.259 240 T C 1.599 176.282 174.700 -0.028 0.000 1.092 240 T CA 0.433 62.517 62.100 -0.028 0.000 1.121 240 T CB -0.053 68.795 68.868 -0.034 0.000 0.912 240 T HN 0.349 nan 8.240 nan 0.000 0.489 241 L N 0.211 121.421 121.223 -0.022 0.000 2.416 241 L HA 0.361 4.705 4.340 0.006 0.000 0.216 241 L C 2.524 179.377 176.870 -0.029 0.000 1.098 241 L CA 0.573 55.398 54.840 -0.025 0.000 0.840 241 L CB -0.730 41.319 42.059 -0.016 0.000 0.981 241 L HN 0.572 nan 8.230 nan 0.000 0.462 242 G N 0.847 109.633 108.800 -0.023 0.000 4.148 242 G HA2 -0.359 3.605 3.960 0.006 0.000 0.221 242 G HA3 -0.359 3.605 3.960 0.006 0.000 0.221 242 G C 0.583 175.465 174.900 -0.031 0.000 1.373 242 G CA 0.612 45.696 45.100 -0.026 0.000 0.940 242 G HN 0.373 nan 8.290 nan 0.000 0.610 243 R N -0.052 120.425 120.500 -0.040 0.000 2.663 243 R HA 0.562 4.906 4.340 0.006 0.000 0.267 243 R C 0.221 176.490 176.300 -0.050 0.000 1.038 243 R CA 0.685 56.755 56.100 -0.050 0.000 0.886 243 R CB 1.069 31.323 30.300 -0.076 0.000 1.249 243 R HN 2.247 nan 8.270 nan 0.000 0.463 244 G N 0.634 109.407 108.800 -0.045 0.000 2.342 244 G HA2 -0.027 3.937 3.960 0.006 0.000 0.220 244 G HA3 -0.027 3.937 3.960 0.006 0.000 0.220 244 G C -1.477 173.412 174.900 -0.018 0.000 1.243 244 G CA -0.337 44.736 45.100 -0.046 0.000 1.083 244 G HN 0.681 nan 8.290 nan 0.000 0.500 245 T N -0.021 114.521 114.554 -0.020 0.000 2.956 245 T HA 0.688 5.041 4.350 0.006 0.000 0.312 245 T C -0.911 173.795 174.700 0.011 0.000 1.151 245 T CA -0.147 61.954 62.100 0.001 0.000 1.024 245 T CB 2.037 70.899 68.868 -0.009 0.000 1.140 245 T HN 0.893 nan 8.240 nan 0.000 0.473 246 T N 3.208 117.784 114.554 0.036 0.000 2.847 246 T HA 0.438 4.792 4.350 0.006 0.000 0.291 246 T C -0.218 174.536 174.700 0.089 0.000 0.998 246 T CA -0.692 61.444 62.100 0.059 0.000 0.967 246 T CB 0.451 69.348 68.868 0.048 0.000 0.954 246 T HN 0.414 nan 8.240 nan 0.000 0.441 247 I N 4.034 124.654 120.570 0.084 0.000 2.281 247 I HA 0.218 4.392 4.170 0.006 0.000 0.293 247 I C 0.662 176.826 176.117 0.078 0.000 1.085 247 I CA -0.359 60.979 61.300 0.064 0.000 1.257 247 I CB -0.203 37.797 38.000 0.000 0.000 1.430 247 I HN 0.515 nan 8.210 nan 0.000 0.489 248 T N 7.759 122.376 114.554 0.105 0.000 2.744 248 T HA 0.520 4.874 4.350 0.006 0.000 0.291 248 T C 0.333 175.002 174.700 -0.052 0.000 0.957 248 T CA -0.367 61.782 62.100 0.083 0.000 1.002 248 T CB 0.866 69.867 68.868 0.222 0.000 0.919 248 T HN 0.263 nan 8.240 nan 0.000 0.468 249 L N 3.718 124.851 121.223 -0.150 0.000 2.272 249 L HA 0.465 4.809 4.340 0.006 0.000 0.289 249 L C -0.097 176.675 176.870 -0.162 0.000 1.032 249 L CA -1.124 53.605 54.840 -0.185 0.000 0.810 249 L CB 1.416 43.326 42.059 -0.248 0.000 1.205 249 L HN 0.334 nan 8.230 nan 0.000 0.422 250 V N 5.395 125.236 119.914 -0.121 0.000 2.356 250 V HA 0.178 4.302 4.120 0.006 0.000 0.258 250 V C 0.581 176.619 176.094 -0.093 0.000 1.065 250 V CA -0.257 61.993 62.300 -0.084 0.000 0.935 250 V CB 0.551 32.348 31.823 -0.043 0.000 1.061 250 V HN 0.529 nan 8.190 nan 0.000 0.484 251 L N 5.004 126.172 121.223 -0.093 0.000 2.426 251 L HA 0.285 4.629 4.340 0.006 0.000 0.271 251 L C 0.935 177.777 176.870 -0.048 0.000 1.169 251 L CA -0.204 54.581 54.840 -0.093 0.000 0.836 251 L CB 0.434 42.455 42.059 -0.064 0.000 1.112 251 L HN 0.542 nan 8.230 nan 0.000 0.465 252 K N 1.681 122.053 120.400 -0.046 0.000 2.336 252 K HA -0.053 4.271 4.320 0.006 0.000 0.262 252 K C 1.078 177.683 176.600 0.008 0.000 0.992 252 K CA 0.019 56.299 56.287 -0.012 0.000 0.927 252 K CB 0.529 33.025 32.500 -0.007 0.000 0.956 252 K HN 0.651 nan 8.250 nan 0.000 0.495 253 E N 1.553 121.761 120.200 0.012 0.000 2.409 253 E HA -0.180 4.173 4.350 0.006 0.000 0.198 253 E C 0.819 177.433 176.600 0.024 0.000 1.024 253 E CA 1.024 57.434 56.400 0.016 0.000 0.861 253 E CB 0.098 29.806 29.700 0.013 0.000 0.788 253 E HN 0.579 nan 8.360 nan 0.000 0.521 254 E N 0.780 120.998 120.200 0.030 0.000 2.481 254 E HA 0.121 4.474 4.350 0.006 0.000 0.198 254 E C 0.832 177.470 176.600 0.064 0.000 1.027 254 E CA 0.414 56.837 56.400 0.038 0.000 0.900 254 E CB 0.795 30.517 29.700 0.037 0.000 0.993 254 E HN 0.273 nan 8.360 nan 0.000 0.482 255 A N 0.880 123.749 122.820 0.083 0.000 2.637 255 A HA 0.319 4.643 4.320 0.006 0.000 0.293 255 A C 1.274 178.962 177.584 0.173 0.000 1.216 255 A CA -0.366 51.782 52.037 0.185 0.000 0.956 255 A CB 0.080 19.191 19.000 0.185 0.000 1.174 255 A HN 0.092 nan 8.150 nan 0.000 0.525 256 S N 0.808 116.553 115.700 0.075 0.000 2.547 256 S HA -0.096 4.378 4.470 0.006 0.000 0.235 256 S C 1.012 175.630 174.600 0.030 0.000 0.980 256 S CA 1.077 59.309 58.200 0.052 0.000 0.941 256 S CB -0.162 63.055 63.200 0.028 0.000 0.763 256 S HN 0.632 nan 8.310 nan 0.000 0.532 257 D N 0.382 120.763 120.400 -0.033 0.000 2.277 257 D HA -0.017 4.627 4.640 0.006 0.000 0.208 257 D C 0.694 176.888 176.300 -0.177 0.000 0.962 257 D CA 0.768 54.682 54.000 -0.144 0.000 0.865 257 D CB -0.165 40.479 40.800 -0.261 0.000 0.939 257 D HN 0.525 nan 8.370 nan 0.000 0.510 258 Y N 0.288 120.630 120.300 0.068 0.000 2.502 258 Y HA 0.171 4.725 4.550 0.006 0.000 0.295 258 Y C 2.004 177.957 175.900 0.088 0.000 1.193 258 Y CA 0.025 58.189 58.100 0.107 0.000 1.295 258 Y CB -0.029 38.517 38.460 0.144 0.000 1.059 258 Y HN -0.087 nan 8.280 nan 0.000 0.514 259 L N -0.565 120.753 121.223 0.157 0.000 2.477 259 L HA 0.040 4.384 4.340 0.006 0.000 0.220 259 L C 0.470 177.407 176.870 0.112 0.000 1.106 259 L CA 0.225 55.137 54.840 0.120 0.000 0.851 259 L CB 0.036 42.143 42.059 0.080 0.000 0.994 259 L HN 0.023 nan 8.230 nan 0.000 0.462 260 E N 1.140 121.391 120.200 0.085 0.000 2.290 260 E HA 0.043 4.397 4.350 0.006 0.000 0.277 260 E C 1.030 177.686 176.600 0.093 0.000 1.035 260 E CA 0.003 56.447 56.400 0.073 0.000 0.873 260 E CB 1.633 31.350 29.700 0.028 0.000 1.029 260 E HN 0.186 nan 8.360 nan 0.000 0.419 261 L N 2.187 123.475 121.223 0.109 0.000 2.043 261 L HA -0.257 4.087 4.340 0.006 0.000 0.212 261 L C 1.344 178.257 176.870 0.071 0.000 1.075 261 L CA 1.385 56.293 54.840 0.114 0.000 0.752 261 L CB -0.021 42.102 42.059 0.107 0.000 0.891 261 L HN 0.406 nan 8.230 nan 0.000 0.432 262 D N -1.203 119.220 120.400 0.037 0.000 2.144 262 D HA -0.132 4.512 4.640 0.006 0.000 0.200 262 D C 2.116 178.425 176.300 0.015 0.000 0.978 262 D CA 1.497 55.504 54.000 0.013 0.000 0.833 262 D CB -0.231 40.566 40.800 -0.005 0.000 0.961 262 D HN 0.291 nan 8.370 nan 0.000 0.470 263 T N 1.534 116.099 114.554 0.018 0.000 2.708 263 T HA -0.090 4.264 4.350 0.006 0.000 0.266 263 T C 2.016 176.753 174.700 0.063 0.000 1.037 263 T CA 0.428 62.534 62.100 0.010 0.000 1.146 263 T CB 0.034 68.879 68.868 -0.038 0.000 0.865 263 T HN 0.064 nan 8.240 nan 0.000 0.435 264 I N 1.385 122.019 120.570 0.108 0.000 2.142 264 I HA -0.108 4.066 4.170 0.006 0.000 0.240 264 I C 2.370 178.551 176.117 0.106 0.000 1.078 264 I CA 1.506 62.899 61.300 0.155 0.000 1.343 264 I CB -0.911 37.202 38.000 0.189 0.000 1.046 264 I HN 0.286 nan 8.210 nan 0.000 0.405 265 K N 0.415 120.864 120.400 0.081 0.000 2.044 265 K HA -0.253 4.071 4.320 0.006 0.000 0.210 265 K C 1.989 178.595 176.600 0.010 0.000 1.049 265 K CA 1.710 58.027 56.287 0.050 0.000 0.927 265 K CB -0.315 32.203 32.500 0.031 0.000 0.713 265 K HN 0.268 nan 8.250 nan 0.000 0.443 266 N N 1.282 119.980 118.700 -0.004 0.000 2.069 266 N HA -0.164 4.579 4.740 0.006 0.000 0.191 266 N C 1.765 177.224 175.510 -0.085 0.000 1.031 266 N CA 1.370 54.394 53.050 -0.043 0.000 0.852 266 N CB -0.104 38.362 38.487 -0.035 0.000 1.018 266 N HN 0.133 nan 8.380 nan 0.000 0.423 267 L N 0.051 121.252 121.223 -0.038 0.000 2.005 267 L HA -0.110 4.234 4.340 0.006 0.000 0.207 267 L C 2.519 179.340 176.870 -0.082 0.000 1.072 267 L CA 0.672 55.467 54.840 -0.074 0.000 0.744 267 L CB -0.620 41.522 42.059 0.138 0.000 0.895 267 L HN -0.057 nan 8.230 nan 0.000 0.433 268 V N 0.300 120.232 119.914 0.030 0.000 2.231 268 V HA -0.382 3.742 4.120 0.006 0.000 0.248 268 V C 2.577 178.658 176.094 -0.021 0.000 1.054 268 V CA 2.189 64.519 62.300 0.050 0.000 1.015 268 V CB -0.584 31.279 31.823 0.067 0.000 0.638 268 V HN 0.438 nan 8.190 nan 0.000 0.444 269 K N -0.056 120.309 120.400 -0.058 0.000 2.160 269 K HA -0.297 4.027 4.320 0.006 0.000 0.206 269 K C 2.239 178.749 176.600 -0.151 0.000 1.047 269 K CA 2.152 58.383 56.287 -0.093 0.000 0.930 269 K CB -0.156 32.294 32.500 -0.084 0.000 0.720 269 K HN 0.465 nan 8.250 nan 0.000 0.450 270 K N -0.398 119.858 120.400 -0.241 0.000 2.031 270 K HA -0.144 4.180 4.320 0.006 0.000 0.205 270 K C 1.504 177.918 176.600 -0.309 0.000 1.049 270 K CA 1.481 57.554 56.287 -0.357 0.000 0.939 270 K CB -0.107 32.044 32.500 -0.582 0.000 0.717 270 K HN 0.239 nan 8.250 nan 0.000 0.438 271 Y N 0.337 120.617 120.300 -0.033 0.000 2.511 271 Y HA 0.084 4.638 4.550 0.006 0.000 0.279 271 Y C 2.143 178.029 175.900 -0.022 0.000 1.157 271 Y CA -0.090 57.997 58.100 -0.021 0.000 1.300 271 Y CB 0.498 38.930 38.460 -0.046 0.000 1.052 271 Y HN 0.083 nan 8.280 nan 0.000 0.529 272 S N -0.010 115.716 115.700 0.043 0.000 2.387 272 S HA -0.222 4.252 4.470 0.006 0.000 0.226 272 S C 1.909 176.461 174.600 -0.080 0.000 1.026 272 S CA 0.850 59.043 58.200 -0.012 0.000 0.972 272 S CB -0.221 62.942 63.200 -0.061 0.000 0.814 272 S HN 0.492 nan 8.310 nan 0.000 0.477 273 Q N 0.157 119.839 119.800 -0.197 0.000 2.165 273 Q HA -0.217 4.126 4.340 0.006 0.000 0.215 273 Q C 0.627 176.267 176.000 -0.599 0.000 1.010 273 Q CA 1.986 57.488 55.803 -0.502 0.000 0.896 273 Q CB -0.187 28.075 28.738 -0.792 0.000 0.956 273 Q HN 0.578 nan 8.270 nan 0.000 0.413 274 F N -0.403 119.588 119.950 0.068 0.000 2.641 274 F HA 0.261 4.792 4.527 0.006 0.000 0.302 274 F C -0.039 175.821 175.800 0.099 0.000 1.098 274 F CA -0.514 57.559 58.000 0.121 0.000 1.318 274 F CB 0.510 39.644 39.000 0.223 0.000 1.035 274 F HN -0.039 nan 8.300 nan 0.000 0.551 275 I N 1.123 121.776 120.570 0.139 0.000 2.441 275 I HA 0.075 4.249 4.170 0.006 0.000 0.287 275 I C 0.536 176.662 176.117 0.015 0.000 1.049 275 I CA 0.033 61.403 61.300 0.116 0.000 1.381 275 I CB 0.474 38.541 38.000 0.112 0.000 1.409 275 I HN 0.098 nan 8.210 nan 0.000 0.523 276 N N 5.374 124.041 118.700 -0.055 0.000 2.295 276 N HA 0.163 4.907 4.740 0.006 0.000 0.221 276 N C -0.823 174.406 175.510 -0.469 0.000 1.129 276 N CA 0.231 53.121 53.050 -0.267 0.000 0.836 276 N CB 0.038 38.347 38.487 -0.297 0.000 1.040 276 N HN 0.337 nan 8.380 nan 0.000 0.494 277 F N 1.164 121.107 119.950 -0.012 0.000 2.529 277 F HA 0.395 4.926 4.527 0.007 0.000 0.320 277 F C -2.032 173.714 175.800 -0.091 0.000 1.118 277 F CA -2.644 55.338 58.000 -0.029 0.000 0.915 277 F CB 1.963 40.955 39.000 -0.014 0.000 1.161 277 F HN -0.185 nan 8.300 nan 0.000 0.445 278 P HA 0.113 nan 4.420 nan 0.000 0.263 278 P C -0.512 176.579 177.300 -0.348 0.000 1.195 278 P CA 0.511 63.483 63.100 -0.214 0.000 0.762 278 P CB 0.633 32.227 31.700 -0.175 0.000 0.799 279 I N 4.670 124.982 120.570 -0.430 0.000 2.362 279 I HA 0.286 4.460 4.170 0.006 0.000 0.289 279 I C -0.093 175.787 176.117 -0.395 0.000 0.994 279 I CA -0.862 60.267 61.300 -0.285 0.000 1.158 279 I CB 0.705 38.647 38.000 -0.096 0.000 1.315 279 I HN 0.258 nan 8.210 nan 0.000 0.451 280 Y N 4.961 125.302 120.300 0.068 0.000 2.409 280 Y HA 0.620 5.174 4.550 0.006 0.000 0.339 280 Y C -0.022 176.127 175.900 0.416 0.000 1.033 280 Y CA -0.995 57.232 58.100 0.212 0.000 1.094 280 Y CB 1.838 40.385 38.460 0.144 0.000 1.210 280 Y HN 0.150 nan 8.280 nan 0.000 0.456 281 V N 2.196 122.493 119.914 0.637 0.000 2.540 281 V HA 0.137 4.261 4.120 0.006 0.000 0.302 281 V C -0.802 175.644 176.094 0.585 0.000 1.035 281 V CA -1.290 61.360 62.300 0.584 0.000 0.873 281 V CB 1.906 33.926 31.823 0.329 0.000 0.992 281 V HN 0.861 nan 8.190 nan 0.000 0.428 282 W N 6.059 127.509 121.300 0.251 0.000 2.659 282 W HA 0.373 5.037 4.660 0.006 0.000 0.342 282 W C 0.172 176.820 176.519 0.215 0.000 1.287 282 W CA 0.133 57.407 57.345 -0.118 0.000 1.460 282 W CB 0.873 30.086 29.460 -0.412 0.000 1.503 282 W HN 0.775 nan 8.180 nan 0.000 0.483 283 S N 3.073 118.651 115.700 -0.203 0.000 2.709 283 S HA 0.677 5.151 4.470 0.006 0.000 0.302 283 S C -0.260 173.856 174.600 -0.807 0.000 1.127 283 S CA -0.833 57.212 58.200 -0.257 0.000 0.905 283 S CB 1.710 64.814 63.200 -0.161 0.000 1.151 283 S HN 0.392 nan 8.310 nan 0.000 0.510 284 S N -0.687 114.302 115.700 -1.184 0.000 2.690 284 S HA 0.943 5.417 4.470 0.006 0.000 0.291 284 S C -0.398 173.785 174.600 -0.695 0.000 1.138 284 S CA -0.517 56.845 58.200 -1.396 0.000 1.013 284 S CB 1.010 63.111 63.200 -1.832 0.000 1.053 284 S HN 1.454 nan 8.310 nan 0.000 0.539 285 K N 0.467 120.533 120.400 -0.556 0.000 2.527 285 K HA 0.742 5.066 4.320 0.006 0.000 0.260 285 K C -0.441 176.004 176.600 -0.257 0.000 0.937 285 K CA -0.847 55.243 56.287 -0.328 0.000 0.826 285 K CB 1.178 33.529 32.500 -0.249 0.000 1.359 285 K HN 0.834 nan 8.250 nan 0.000 0.434 329 T N 1.867 116.389 114.554 -0.054 0.000 2.779 329 T HA 0.518 4.872 4.350 0.006 0.000 0.296 329 T C -0.354 174.297 174.700 -0.082 0.000 0.938 329 T CA -0.201 61.839 62.100 -0.100 0.000 1.119 329 T CB 0.149 68.993 68.868 -0.039 0.000 0.891 329 T HN 0.644 nan 8.240 nan 0.000 0.526 330 V N 4.076 123.879 119.914 -0.186 0.000 2.531 330 V HA 0.430 4.554 4.120 0.006 0.000 0.301 330 V C -0.840 175.062 176.094 -0.321 0.000 1.034 330 V CA -1.267 60.951 62.300 -0.137 0.000 0.865 330 V CB 1.585 33.343 31.823 -0.108 0.000 0.995 330 V HN 0.859 nan 8.190 nan 0.000 0.424 331 W N 2.671 123.793 121.300 -0.297 0.000 2.417 331 W HA 0.704 5.368 4.660 0.006 0.000 0.317 331 W C 0.074 176.008 176.519 -0.975 0.000 1.121 331 W CA 0.285 57.236 57.345 -0.656 0.000 1.208 331 W CB 1.346 30.447 29.460 -0.599 0.000 1.253 331 W HN 0.610 nan 8.180 nan 0.000 0.533 332 D N 0.473 120.197 120.400 -1.128 0.000 2.692 332 D HA 0.315 4.959 4.640 0.006 0.000 0.290 332 D C -1.812 174.061 176.300 -0.710 0.000 1.281 332 D CA -0.946 52.500 54.000 -0.924 0.000 0.804 332 D CB 0.812 41.441 40.800 -0.285 0.000 1.331 332 D HN 0.240 nan 8.370 nan 0.000 0.432 333 W N 1.395 122.720 121.300 0.040 0.000 2.304 333 W HA 0.342 5.006 4.660 0.007 0.000 0.313 333 W C 0.481 177.089 176.519 0.149 0.000 1.323 333 W CA -0.310 57.150 57.345 0.192 0.000 1.223 333 W CB 0.585 30.106 29.460 0.102 0.000 1.237 333 W HN 0.141 nan 8.180 nan 0.000 0.535 334 E N 4.007 124.479 120.200 0.454 0.000 2.129 334 E HA 0.194 4.548 4.350 0.006 0.000 0.268 334 E C -0.892 175.929 176.600 0.369 0.000 0.900 334 E CA -1.149 55.433 56.400 0.303 0.000 0.755 334 E CB 0.999 30.771 29.700 0.120 0.000 1.117 334 E HN 0.369 nan 8.360 nan 0.000 0.410 335 L N 4.624 126.054 121.223 0.346 0.000 2.514 335 L HA -0.011 4.333 4.340 0.006 0.000 0.280 335 L C 0.467 177.327 176.870 -0.016 0.000 1.223 335 L CA 0.791 55.661 54.840 0.050 0.000 0.864 335 L CB 0.570 42.654 42.059 0.041 0.000 1.118 335 L HN 0.813 nan 8.230 nan 0.000 0.494 336 M N 2.709 122.244 119.600 -0.108 0.000 2.379 336 M HA 0.199 4.683 4.480 0.006 0.000 0.265 336 M C -0.151 176.090 176.300 -0.098 0.000 1.095 336 M CA 0.219 55.478 55.300 -0.068 0.000 1.075 336 M CB -0.635 31.941 32.600 -0.040 0.000 1.443 336 M HN 0.842 nan 8.290 nan 0.000 0.519 337 N N -0.495 118.125 118.700 -0.133 0.000 2.902 337 N HA 0.203 4.947 4.740 0.006 0.000 0.268 337 N C -1.657 173.770 175.510 -0.138 0.000 1.450 337 N CA -0.439 52.528 53.050 -0.137 0.000 0.819 337 N CB 1.281 39.686 38.487 -0.137 0.000 1.540 337 N HN -0.278 nan 8.380 nan 0.000 0.545 338 D N 0.581 120.891 120.400 -0.150 0.000 2.412 338 D HA 0.252 4.896 4.640 0.006 0.000 0.224 338 D C 1.007 177.210 176.300 -0.161 0.000 1.093 338 D CA -0.574 53.338 54.000 -0.146 0.000 0.850 338 D CB 0.568 41.277 40.800 -0.152 0.000 1.046 338 D HN 0.614 nan 8.370 nan 0.000 0.507 339 I N 2.992 123.476 120.570 -0.143 0.000 2.502 339 I HA -0.180 3.993 4.170 0.006 0.000 0.258 339 I C 0.892 176.888 176.117 -0.201 0.000 1.172 339 I CA 0.811 62.017 61.300 -0.156 0.000 1.430 339 I CB 0.081 38.012 38.000 -0.115 0.000 1.086 339 I HN 0.181 nan 8.210 nan 0.000 0.440 340 K N 2.662 122.943 120.400 -0.199 0.000 2.378 340 K HA 0.184 4.507 4.320 0.006 0.000 0.288 340 K C -2.269 174.112 176.600 -0.365 0.000 1.057 340 K CA -1.631 54.508 56.287 -0.246 0.000 0.971 340 K CB 0.584 32.969 32.500 -0.192 0.000 0.975 340 K HN -0.001 nan 8.250 nan 0.000 0.475 341 P HA 0.000 nan 4.420 nan 0.000 0.272 341 P C 0.559 177.337 177.300 -0.869 0.000 1.223 341 P CA -0.244 62.265 63.100 -0.985 0.000 0.784 341 P CB 0.498 31.083 31.700 -1.857 0.000 0.923 342 I N -0.675 119.429 120.570 -0.776 0.000 2.439 342 I HA -0.048 4.126 4.170 0.006 0.000 0.251 342 I C 1.464 177.287 176.117 -0.489 0.000 1.139 342 I CA 0.632 61.620 61.300 -0.519 0.000 1.438 342 I CB -0.828 36.930 38.000 -0.403 0.000 1.085 342 I HN 0.350 nan 8.210 nan 0.000 0.427 343 W N 0.995 122.038 121.300 -0.430 0.000 2.825 343 W HA 0.121 4.785 4.660 0.007 0.000 0.243 343 W C 1.697 178.149 176.519 -0.111 0.000 1.293 343 W CA 0.189 57.288 57.345 -0.410 0.000 1.403 343 W CB -0.888 28.350 29.460 -0.370 0.000 1.134 343 W HN 0.088 nan 8.180 nan 0.000 0.666 344 Q N 0.979 120.588 119.800 -0.318 0.000 2.356 344 Q HA 0.177 4.521 4.340 0.006 0.000 0.205 344 Q C 0.359 176.316 176.000 -0.071 0.000 0.901 344 Q CA 0.357 56.080 55.803 -0.134 0.000 0.938 344 Q CB 0.138 28.718 28.738 -0.264 0.000 1.081 344 Q HN 0.404 nan 8.270 nan 0.000 0.517 345 R N 1.368 121.821 120.500 -0.077 0.000 2.531 345 R HA 0.267 4.611 4.340 0.006 0.000 0.273 345 R C -2.309 174.029 176.300 0.063 0.000 1.070 345 R CA -1.660 54.420 56.100 -0.033 0.000 1.112 345 R CB -0.071 30.178 30.300 -0.084 0.000 1.049 345 R HN -0.091 nan 8.270 nan 0.000 0.508 346 P HA 0.068 nan 4.420 nan 0.000 0.271 346 P C -0.127 177.197 177.300 0.039 0.000 1.216 346 P CA 0.069 63.175 63.100 0.009 0.000 0.771 346 P CB 1.049 32.747 31.700 -0.004 0.000 0.864 347 S N 2.054 117.750 115.700 -0.006 0.000 2.370 347 S HA -0.219 4.255 4.470 0.006 0.000 0.226 347 S C 2.222 176.903 174.600 0.134 0.000 1.033 347 S CA 1.989 60.241 58.200 0.087 0.000 1.011 347 S CB -0.996 62.184 63.200 -0.034 0.000 0.852 347 S HN 0.658 nan 8.310 nan 0.000 0.457 348 K N 1.395 121.833 120.400 0.065 0.000 2.218 348 K HA -0.135 4.189 4.320 0.006 0.000 0.205 348 K C 1.573 178.209 176.600 0.061 0.000 1.046 348 K CA 1.811 58.134 56.287 0.060 0.000 0.933 348 K CB -0.845 31.673 32.500 0.029 0.000 0.728 348 K HN 0.685 nan 8.250 nan 0.000 0.454 349 E N -0.532 119.697 120.200 0.048 0.000 2.472 349 E HA 0.112 4.466 4.350 0.006 0.000 0.196 349 E C -0.580 176.026 176.600 0.010 0.000 1.033 349 E CA -0.184 56.228 56.400 0.021 0.000 0.886 349 E CB 0.768 30.466 29.700 -0.004 0.000 0.944 349 E HN 0.305 nan 8.360 nan 0.000 0.492 350 V N 3.297 123.235 119.914 0.039 0.000 2.364 350 V HA 0.076 4.200 4.120 0.006 0.000 0.272 350 V C 0.351 176.475 176.094 0.048 0.000 1.036 350 V CA -0.640 61.621 62.300 -0.066 0.000 0.880 350 V CB 1.120 32.758 31.823 -0.308 0.000 0.991 350 V HN 0.067 nan 8.190 nan 0.000 0.460 351 E N 2.734 122.939 120.200 0.009 0.000 2.404 351 E HA -0.026 4.328 4.350 0.006 0.000 0.261 351 E C 0.745 177.460 176.600 0.192 0.000 1.074 351 E CA 0.061 56.520 56.400 0.097 0.000 0.917 351 E CB 1.092 30.824 29.700 0.053 0.000 0.965 351 E HN 0.812 nan 8.360 nan 0.000 0.433 352 D N 1.399 121.963 120.400 0.272 0.000 2.219 352 D HA -0.156 4.488 4.640 0.006 0.000 0.205 352 D C 0.738 177.182 176.300 0.240 0.000 0.970 352 D CA 1.019 55.231 54.000 0.352 0.000 0.851 352 D CB 0.330 41.320 40.800 0.317 0.000 0.943 352 D HN 0.278 nan 8.370 nan 0.000 0.488 353 D N 0.472 120.974 120.400 0.169 0.000 2.097 353 D HA -0.152 4.492 4.640 0.006 0.000 0.195 353 D C 1.895 178.288 176.300 0.156 0.000 0.989 353 D CA 0.894 54.980 54.000 0.144 0.000 0.827 353 D CB -0.320 40.545 40.800 0.109 0.000 0.966 353 D HN 0.477 nan 8.370 nan 0.000 0.456 354 E N -0.154 120.121 120.200 0.124 0.000 2.038 354 E HA -0.194 4.160 4.350 0.006 0.000 0.195 354 E C 2.218 178.911 176.600 0.154 0.000 1.000 354 E CA 0.850 57.345 56.400 0.158 0.000 0.803 354 E CB -0.295 29.413 29.700 0.015 0.000 0.750 354 E HN 0.329 nan 8.360 nan 0.000 0.448 355 Y N 1.203 121.517 120.300 0.024 0.000 2.139 355 Y HA -0.275 4.279 4.550 0.006 0.000 0.282 355 Y C 2.239 178.179 175.900 0.067 0.000 1.179 355 Y CA 1.543 59.585 58.100 -0.096 0.000 1.161 355 Y CB -0.214 37.803 38.460 -0.739 0.000 0.970 355 Y HN -0.041 nan 8.280 nan 0.000 0.511 356 K N -0.662 119.855 120.400 0.195 0.000 2.031 356 K HA -0.068 4.256 4.320 0.006 0.000 0.205 356 K C 2.443 179.119 176.600 0.127 0.000 1.049 356 K CA 0.923 57.322 56.287 0.186 0.000 0.939 356 K CB -0.376 32.229 32.500 0.174 0.000 0.717 356 K HN 0.245 nan 8.250 nan 0.000 0.438 357 A N 1.274 124.172 122.820 0.131 0.000 1.865 357 A HA -0.214 4.110 4.320 0.006 0.000 0.217 357 A C 2.038 179.462 177.584 -0.268 0.000 1.191 357 A CA 1.494 53.581 52.037 0.082 0.000 0.623 357 A CB -0.935 18.270 19.000 0.342 0.000 0.826 357 A HN 0.410 nan 8.150 nan 0.000 0.444 358 F N -0.729 118.806 119.950 -0.692 0.000 2.154 358 F HA -0.289 4.242 4.527 0.006 0.000 0.301 358 F C 2.119 177.502 175.800 -0.696 0.000 1.087 358 F CA 2.283 59.589 58.000 -1.157 0.000 1.274 358 F CB -0.398 38.241 39.000 -0.603 0.000 1.009 358 F HN 0.415 nan 8.300 nan 0.000 0.485 359 Y N 1.204 121.069 120.300 -0.725 0.000 2.200 359 Y HA -0.135 4.418 4.550 0.006 0.000 0.290 359 Y C 2.255 177.513 175.900 -1.071 0.000 1.137 359 Y CA 1.975 59.277 58.100 -1.331 0.000 1.163 359 Y CB -0.536 37.232 38.460 -1.153 0.000 0.988 359 Y HN 0.004 nan 8.280 nan 0.000 0.518 360 K N -0.075 119.943 120.400 -0.636 0.000 2.057 360 K HA -0.143 4.181 4.320 0.006 0.000 0.207 360 K C 2.143 178.421 176.600 -0.537 0.000 1.049 360 K CA 1.546 57.523 56.287 -0.516 0.000 0.931 360 K CB -0.376 32.019 32.500 -0.176 0.000 0.714 360 K HN 0.397 nan 8.250 nan 0.000 0.440 361 S N 0.648 116.041 115.700 -0.511 0.000 2.660 361 S HA -0.087 4.387 4.470 0.006 0.000 0.228 361 S C 0.916 175.356 174.600 -0.266 0.000 0.966 361 S CA 0.181 58.199 58.200 -0.304 0.000 0.940 361 S CB -0.610 62.479 63.200 -0.185 0.000 0.773 361 S HN 0.442 nan 8.310 nan 0.000 0.535 362 F N -0.313 119.327 119.950 -0.517 0.000 2.837 362 F HA 0.548 5.079 4.527 0.006 0.000 0.328 362 F C 0.553 176.119 175.800 -0.390 0.000 1.173 362 F CA -0.129 57.616 58.000 -0.425 0.000 1.160 362 F CB 0.308 39.034 39.000 -0.457 0.000 1.115 362 F HN 0.267 nan 8.300 nan 0.000 0.512 363 S N -1.518 113.912 115.700 -0.449 0.000 2.760 363 S HA 0.455 4.929 4.470 0.006 0.000 0.263 363 S C 0.882 175.322 174.600 -0.266 0.000 1.007 363 S CA 0.467 58.467 58.200 -0.333 0.000 1.358 363 S CB 0.014 62.901 63.200 -0.522 0.000 1.228 363 S HN 0.735 nan 8.310 nan 0.000 0.684 364 K N 1.969 122.209 120.400 -0.266 0.000 1.721 364 K HA -0.423 3.901 4.320 0.006 0.000 0.121 364 K C 0.894 177.396 176.600 -0.163 0.000 1.152 364 K CA 3.318 59.500 56.287 -0.174 0.000 0.360 364 K CB -2.661 29.785 32.500 -0.091 0.000 0.626 364 K HN 0.975 nan 8.250 nan 0.000 0.878 365 E N -2.182 117.972 120.200 -0.076 0.000 4.490 365 E HA -0.256 4.098 4.350 0.006 0.000 0.236 365 E C 0.675 177.272 176.600 -0.005 0.000 0.798 365 E CA 2.503 58.889 56.400 -0.023 0.000 1.295 365 E CB -1.654 28.048 29.700 0.004 0.000 1.683 365 E HN 2.110 nan 8.360 nan 0.000 0.383 366 S N 1.254 116.931 115.700 -0.037 0.000 3.559 366 S HA -0.214 4.260 4.470 0.006 0.000 0.369 366 S C -0.879 173.748 174.600 0.046 0.000 0.987 366 S CA 1.165 59.360 58.200 -0.007 0.000 1.187 366 S CB -1.157 62.045 63.200 0.003 0.000 0.914 366 S HN 0.453 nan 8.310 nan 0.000 0.480 367 D N 0.199 120.653 120.400 0.091 0.000 2.619 367 D HA 0.534 5.177 4.640 0.006 0.000 0.241 367 D C -0.532 175.866 176.300 0.163 0.000 1.087 367 D CA -0.892 53.174 54.000 0.111 0.000 0.851 367 D CB 0.515 41.372 40.800 0.095 0.000 1.474 367 D HN 0.035 nan 8.370 nan 0.000 0.478 368 D N 1.391 121.866 120.400 0.125 0.000 2.563 368 D HA 0.083 4.727 4.640 0.006 0.000 0.229 368 D C -1.916 174.406 176.300 0.037 0.000 1.159 368 D CA -0.162 53.907 54.000 0.116 0.000 0.869 368 D CB -0.060 40.810 40.800 0.116 0.000 1.203 368 D HN 0.244 nan 8.370 nan 0.000 0.478 369 P HA 0.056 nan 4.420 nan 0.000 0.277 369 P C 0.678 177.982 177.300 0.007 0.000 1.240 369 P CA -0.506 62.412 63.100 -0.304 0.000 0.798 369 P CB 0.898 32.287 31.700 -0.518 0.000 0.979 370 M N 1.188 120.819 119.600 0.053 0.000 2.149 370 M HA -0.055 4.428 4.480 0.006 0.000 0.261 370 M C 0.191 176.561 176.300 0.116 0.000 1.064 370 M CA 1.895 57.270 55.300 0.125 0.000 1.102 370 M CB -0.157 32.570 32.600 0.211 0.000 1.369 370 M HN 0.520 nan 8.290 nan 0.000 0.408 371 A N -0.815 122.073 122.820 0.114 0.000 2.582 371 A HA 0.506 4.829 4.320 0.006 0.000 0.297 371 A C -1.800 175.827 177.584 0.072 0.000 1.059 371 A CA -0.849 51.208 52.037 0.032 0.000 0.705 371 A CB 0.525 19.507 19.000 -0.031 0.000 1.279 371 A HN 0.476 nan 8.150 nan 0.000 0.404 372 Y N 0.109 120.370 120.300 -0.065 0.000 2.524 372 Y HA 0.887 5.441 4.550 0.006 0.000 0.344 372 Y C -0.788 174.968 175.900 -0.239 0.000 1.012 372 Y CA -1.737 56.207 58.100 -0.260 0.000 1.068 372 Y CB 1.283 39.509 38.460 -0.390 0.000 1.249 372 Y HN 0.723 nan 8.280 nan 0.000 0.468 373 I N 2.428 122.947 120.570 -0.085 0.000 2.608 373 I HA 0.447 4.621 4.170 0.006 0.000 0.295 373 I C -1.568 174.661 176.117 0.187 0.000 1.049 373 I CA -0.680 60.630 61.300 0.017 0.000 1.063 373 I CB 1.876 39.919 38.000 0.072 0.000 1.248 373 I HN 0.948 nan 8.210 nan 0.000 0.424 374 H N 7.615 126.747 119.070 0.103 0.000 3.013 374 H HA 0.552 5.112 4.556 0.006 0.000 0.326 374 H C -2.029 173.406 175.328 0.180 0.000 0.973 374 H CA -0.843 55.276 56.048 0.118 0.000 1.369 374 H CB 1.038 30.909 29.762 0.182 0.000 1.598 374 H HN 0.525 nan 8.280 nan 0.000 0.518 375 F N 1.682 121.731 119.950 0.165 0.000 2.599 375 F HA 0.465 4.997 4.527 0.007 0.000 0.311 375 F C -1.118 174.679 175.800 -0.004 0.000 1.076 375 F CA -1.109 56.878 58.000 -0.022 0.000 0.937 375 F CB 1.982 40.963 39.000 -0.030 0.000 1.282 375 F HN 0.270 nan 8.300 nan 0.000 0.460 376 T N 1.751 116.330 114.554 0.041 0.000 2.770 376 T HA 0.759 5.113 4.350 0.006 0.000 0.283 376 T C -0.633 174.055 174.700 -0.019 0.000 0.988 376 T CA -0.317 61.750 62.100 -0.056 0.000 0.957 376 T CB 0.568 69.410 68.868 -0.043 0.000 0.930 376 T HN 1.140 nan 8.240 nan 0.000 0.443 377 A N 4.875 127.565 122.820 -0.217 0.000 2.289 377 A HA 0.683 5.007 4.320 0.006 0.000 0.298 377 A C 0.131 177.602 177.584 -0.189 0.000 1.208 377 A CA -0.638 51.241 52.037 -0.263 0.000 0.845 377 A CB 0.422 18.980 19.000 -0.737 0.000 1.125 377 A HN 0.820 nan 8.150 nan 0.000 0.517 378 E N 0.797 120.941 120.200 -0.093 0.000 2.222 378 E HA 0.730 5.084 4.350 0.006 0.000 0.267 378 E C 0.610 177.193 176.600 -0.028 0.000 0.963 378 E CA 0.506 56.877 56.400 -0.048 0.000 0.837 378 E CB 1.863 31.545 29.700 -0.029 0.000 1.183 378 E HN 1.276 nan 8.360 nan 0.000 0.403 379 G N 1.441 110.240 108.800 -0.002 0.000 2.225 379 G HA2 -0.208 3.756 3.960 0.006 0.000 0.203 379 G HA3 -0.208 3.756 3.960 0.006 0.000 0.203 379 G C 0.712 175.634 174.900 0.036 0.000 1.335 379 G CA 0.041 45.150 45.100 0.014 0.000 1.183 379 G HN 0.493 nan 8.290 nan 0.000 0.488 380 E N -0.813 119.416 120.200 0.049 0.000 2.118 380 E HA 0.107 4.461 4.350 0.006 0.000 0.195 380 E C 0.986 177.639 176.600 0.088 0.000 0.992 380 E CA 1.653 58.090 56.400 0.062 0.000 0.804 380 E CB 0.019 29.757 29.700 0.063 0.000 0.741 380 E HN 0.667 nan 8.360 nan 0.000 0.458 381 V N 0.292 120.278 119.914 0.120 0.000 2.864 381 V HA 0.357 4.481 4.120 0.006 0.000 0.314 381 V C -0.799 175.389 176.094 0.157 0.000 1.073 381 V CA -0.278 62.124 62.300 0.170 0.000 0.956 381 V CB 2.060 34.033 31.823 0.250 0.000 1.023 381 V HN 0.284 nan 8.190 nan 0.000 0.435 382 T N 3.413 118.063 114.554 0.161 0.000 2.786 382 T HA 0.811 5.165 4.350 0.006 0.000 0.283 382 T C -0.927 173.896 174.700 0.206 0.000 0.992 382 T CA -0.448 61.707 62.100 0.092 0.000 0.954 382 T CB 0.951 69.855 68.868 0.060 0.000 0.934 382 T HN 1.089 nan 8.240 nan 0.000 0.440 383 F N -0.465 119.518 119.950 0.055 0.000 2.628 383 F HA 0.730 5.260 4.527 0.004 0.000 0.309 383 F C -0.837 174.962 175.800 -0.003 0.000 1.108 383 F CA -1.395 56.621 58.000 0.027 0.000 0.971 383 F CB 1.377 40.385 39.000 0.013 0.000 1.279 383 F HN 0.471 nan 8.300 nan 0.000 0.441 384 K N 1.279 121.771 120.400 0.153 0.000 2.127 384 K HA 0.783 5.107 4.320 0.006 0.000 0.240 384 K C -0.631 175.998 176.600 0.048 0.000 1.024 384 K CA -0.983 55.335 56.287 0.052 0.000 0.918 384 K CB 1.574 34.181 32.500 0.178 0.000 1.108 384 K HN 0.793 nan 8.250 nan 0.000 0.485 385 S N 0.125 115.741 115.700 -0.141 0.000 2.597 385 S HA 0.505 4.978 4.470 0.006 0.000 0.274 385 S C -1.948 172.529 174.600 -0.205 0.000 1.132 385 S CA -0.819 57.229 58.200 -0.253 0.000 0.835 385 S CB 0.751 63.721 63.200 -0.383 0.000 1.092 385 S HN 0.499 nan 8.310 nan 0.000 0.457 386 I N 2.828 123.340 120.570 -0.097 0.000 2.607 386 I HA 0.491 4.665 4.170 0.006 0.000 0.290 386 I C -1.069 175.079 176.117 0.051 0.000 1.129 386 I CA -0.611 60.669 61.300 -0.033 0.000 1.042 386 I CB 1.894 39.892 38.000 -0.003 0.000 1.242 386 I HN 0.517 nan 8.210 nan 0.000 0.421 387 L N 4.993 126.210 121.223 -0.011 0.000 2.319 387 L HA 0.676 5.020 4.340 0.006 0.000 0.267 387 L C -1.219 175.564 176.870 -0.145 0.000 1.011 387 L CA -0.693 54.211 54.840 0.106 0.000 0.818 387 L CB 1.917 44.094 42.059 0.196 0.000 1.316 387 L HN 0.356 nan 8.230 nan 0.000 0.432 388 F N -0.375 119.740 119.950 0.274 0.000 2.588 388 F HA 0.580 5.111 4.527 0.007 0.000 0.314 388 F C -0.396 175.494 175.800 0.150 0.000 1.069 388 F CA -0.965 57.153 58.000 0.197 0.000 0.931 388 F CB 2.180 41.278 39.000 0.163 0.000 1.260 388 F HN -0.093 nan 8.300 nan 0.000 0.465 389 V N 3.693 123.773 119.914 0.278 0.000 2.347 389 V HA 0.363 4.487 4.120 0.006 0.000 0.280 389 V C -2.198 173.989 176.094 0.155 0.000 1.021 389 V CA -1.959 60.470 62.300 0.215 0.000 0.847 389 V CB 1.081 33.023 31.823 0.198 0.000 0.990 389 V HN 0.435 nan 8.190 nan 0.000 0.444 390 P HA 0.141 nan 4.420 nan 0.000 0.272 390 P C 0.769 178.229 177.300 0.267 0.000 1.223 390 P CA -0.011 63.229 63.100 0.233 0.000 0.784 390 P CB 0.866 32.778 31.700 0.353 0.000 0.923 391 T N -0.721 113.936 114.554 0.170 0.000 2.867 391 T HA -0.004 4.350 4.350 0.006 0.000 0.268 391 T C 0.733 175.461 174.700 0.047 0.000 1.057 391 T CA 1.130 63.302 62.100 0.119 0.000 1.136 391 T CB -0.150 68.770 68.868 0.087 0.000 0.874 391 T HN 0.422 nan 8.240 nan 0.000 0.466 392 S N 0.432 116.157 115.700 0.041 0.000 2.538 392 S HA 0.682 5.156 4.470 0.006 0.000 0.288 392 S C -0.356 174.184 174.600 -0.101 0.000 1.108 392 S CA -1.113 57.021 58.200 -0.109 0.000 0.971 392 S CB 1.791 64.953 63.200 -0.064 0.000 1.041 392 S HN 0.474 nan 8.310 nan 0.000 0.483 393 A N 4.288 126.866 122.820 -0.404 0.000 2.515 393 A HA 0.405 4.729 4.320 0.006 0.000 0.263 393 A C -2.046 175.502 177.584 -0.059 0.000 1.096 393 A CA -0.809 51.071 52.037 -0.261 0.000 0.769 393 A CB -0.727 17.953 19.000 -0.533 0.000 1.040 393 A HN 0.529 nan 8.150 nan 0.000 0.505 394 P HA 0.447 nan 4.420 nan 0.000 0.269 394 P C 0.062 177.403 177.300 0.068 0.000 1.252 394 P CA 0.354 63.515 63.100 0.102 0.000 0.780 394 P CB 0.384 32.208 31.700 0.206 0.000 0.829 409 I N 3.005 123.699 120.570 0.206 0.000 2.312 409 I HA 0.229 4.403 4.170 0.006 0.000 0.290 409 I C -0.547 175.563 176.117 -0.011 0.000 1.008 409 I CA -0.511 60.845 61.300 0.094 0.000 1.226 409 I CB 1.252 39.305 38.000 0.088 0.000 1.371 409 I HN -0.088 nan 8.210 nan 0.000 0.468 410 K N 6.471 126.837 120.400 -0.056 0.000 2.312 410 K HA 0.345 4.669 4.320 0.006 0.000 0.287 410 K C -0.683 175.887 176.600 -0.050 0.000 1.062 410 K CA -0.585 55.690 56.287 -0.019 0.000 0.934 410 K CB 1.254 33.807 32.500 0.089 0.000 1.027 410 K HN 0.331 nan 8.250 nan 0.000 0.478 411 L N 3.933 125.023 121.223 -0.222 0.000 2.309 411 L HA 0.417 4.761 4.340 0.006 0.000 0.282 411 L C -1.469 175.249 176.870 -0.253 0.000 1.036 411 L CA -0.143 54.558 54.840 -0.232 0.000 0.806 411 L CB 0.518 42.356 42.059 -0.368 0.000 1.220 411 L HN 0.486 nan 8.230 nan 0.000 0.429 412 Y N 3.137 123.264 120.300 -0.288 0.000 2.536 412 Y HA 0.734 5.287 4.550 0.006 0.000 0.347 412 Y C -0.619 175.201 175.900 -0.133 0.000 1.000 412 Y CA -1.157 56.839 58.100 -0.173 0.000 1.051 412 Y CB 2.488 40.920 38.460 -0.046 0.000 1.259 412 Y HN 0.319 nan 8.280 nan 0.000 0.468 413 V N 2.790 122.733 119.914 0.049 0.000 2.483 413 V HA 0.365 4.488 4.120 0.006 0.000 0.297 413 V C -0.242 175.897 176.094 0.076 0.000 1.027 413 V CA -1.380 60.934 62.300 0.023 0.000 0.855 413 V CB 1.497 33.285 31.823 -0.060 0.000 0.995 413 V HN 0.795 nan 8.190 nan 0.000 0.424 414 R N 3.580 124.135 120.500 0.091 0.000 3.387 414 R HA -0.243 4.101 4.340 0.006 0.000 0.254 414 R C 0.735 177.117 176.300 0.136 0.000 1.006 414 R CA 0.761 56.920 56.100 0.098 0.000 0.677 414 R CB -1.297 29.039 30.300 0.060 0.000 1.063 414 R HN 0.821 nan 8.270 nan 0.000 0.453 415 R N -3.652 116.983 120.500 0.226 0.000 3.963 415 R HA -0.167 4.177 4.340 0.006 0.000 0.394 415 R C -0.680 175.838 176.300 0.364 0.000 1.131 415 R CA 1.230 57.522 56.100 0.319 0.000 1.059 415 R CB -1.468 28.931 30.300 0.165 0.000 1.614 415 R HN 0.145 nan 8.270 nan 0.000 0.546 416 V N 1.765 121.836 119.914 0.263 0.000 2.384 416 V HA 0.317 4.440 4.120 0.006 0.000 0.287 416 V C 0.283 176.366 176.094 -0.019 0.000 1.020 416 V CA -0.722 61.667 62.300 0.149 0.000 0.850 416 V CB 1.092 32.958 31.823 0.071 0.000 0.987 416 V HN 0.154 nan 8.190 nan 0.000 0.436 417 F N 5.792 125.542 119.950 -0.334 0.000 2.607 417 F HA 0.131 4.663 4.527 0.007 0.000 0.374 417 F C 0.822 176.369 175.800 -0.422 0.000 1.104 417 F CA 0.387 57.934 58.000 -0.754 0.000 1.296 417 F CB 0.542 39.185 39.000 -0.593 0.000 1.085 417 F HN 0.330 nan 8.300 nan 0.000 0.584 418 I N 2.508 122.251 120.570 -1.378 0.000 3.570 418 I HA 0.158 4.331 4.170 0.006 0.000 0.270 418 I C 0.820 176.190 176.117 -1.245 0.000 1.162 418 I CA 0.890 61.591 61.300 -0.999 0.000 1.413 418 I CB -0.471 37.116 38.000 -0.687 0.000 1.437 418 I HN 0.664 nan 8.210 nan 0.000 0.457 419 T N 0.057 113.679 114.554 -1.554 0.000 2.677 419 T HA 0.352 4.706 4.350 0.006 0.000 0.305 419 T C -1.595 172.755 174.700 -0.582 0.000 1.569 419 T CA 0.028 61.574 62.100 -0.924 0.000 0.984 419 T CB 1.399 69.765 68.868 -0.837 0.000 1.629 419 T HN 0.223 nan 8.240 nan 0.000 0.494 420 D N -0.906 119.344 120.400 -0.251 0.000 2.475 420 D HA 0.197 4.841 4.640 0.006 0.000 0.306 420 D C 0.109 176.320 176.300 -0.148 0.000 1.304 420 D CA -0.183 53.736 54.000 -0.135 0.000 0.862 420 D CB -0.090 40.705 40.800 -0.009 0.000 1.306 420 D HN 0.365 nan 8.370 nan 0.000 0.494 421 D N 0.205 120.522 120.400 -0.138 0.000 2.338 421 D HA 0.085 4.728 4.640 0.006 0.000 0.239 421 D C -0.411 175.812 176.300 -0.128 0.000 1.095 421 D CA 0.108 53.996 54.000 -0.187 0.000 0.888 421 D CB -0.382 40.387 40.800 -0.053 0.000 0.899 421 D HN 0.350 nan 8.370 nan 0.000 0.525 422 F N 0.573 120.321 119.950 -0.337 0.000 2.413 422 F HA 0.099 4.629 4.527 0.006 0.000 0.359 422 F C 1.641 177.325 175.800 -0.193 0.000 1.122 422 F CA -0.552 57.313 58.000 -0.226 0.000 1.160 422 F CB 0.835 39.742 39.000 -0.155 0.000 1.146 422 F HN 0.021 nan 8.300 nan 0.000 0.514 423 H N 1.667 120.778 119.070 0.069 0.000 2.557 423 H HA -0.031 4.528 4.556 0.006 0.000 0.281 423 H C 1.481 176.813 175.328 0.005 0.000 0.990 423 H CA 0.777 56.854 56.048 0.048 0.000 1.278 423 H CB 0.075 29.857 29.762 0.034 0.000 1.451 423 H HN 0.583 nan 8.280 nan 0.000 0.516 424 D N 0.268 120.707 120.400 0.065 0.000 2.371 424 D HA -0.094 4.550 4.640 0.006 0.000 0.234 424 D C 1.767 178.071 176.300 0.006 0.000 1.049 424 D CA 0.079 54.082 54.000 0.005 0.000 0.907 424 D CB -0.118 40.649 40.800 -0.055 0.000 0.891 424 D HN 0.062 nan 8.370 nan 0.000 0.531 425 M N 0.082 119.710 119.600 0.047 0.000 2.255 425 M HA -0.102 4.382 4.480 0.006 0.000 0.260 425 M C 1.067 177.369 176.300 0.003 0.000 1.069 425 M CA 1.347 56.674 55.300 0.045 0.000 1.089 425 M CB -0.604 32.042 32.600 0.077 0.000 1.269 425 M HN 0.155 nan 8.290 nan 0.000 0.434 426 M N 0.116 119.709 119.600 -0.012 0.000 2.528 426 M HA 0.356 4.840 4.480 0.006 0.000 0.318 426 M C -1.976 174.256 176.300 -0.112 0.000 1.195 426 M CA -2.297 52.949 55.300 -0.090 0.000 1.000 426 M CB 0.162 32.673 32.600 -0.149 0.000 1.615 426 M HN -0.015 nan 8.290 nan 0.000 0.469 427 P HA 0.170 nan 4.420 nan 0.000 0.274 427 P C 0.229 177.404 177.300 -0.208 0.000 1.260 427 P CA -0.164 62.833 63.100 -0.171 0.000 0.793 427 P CB 1.005 32.577 31.700 -0.214 0.000 1.048 428 K N 0.486 120.840 120.400 -0.077 0.000 2.002 428 K HA -0.202 4.122 4.320 0.006 0.000 0.209 428 K C 2.243 178.816 176.600 -0.044 0.000 1.048 428 K CA 1.727 57.996 56.287 -0.031 0.000 0.930 428 K CB -1.055 31.472 32.500 0.046 0.000 0.714 428 K HN 0.529 nan 8.250 nan 0.000 0.438 429 Y N -0.472 119.826 120.300 -0.004 0.000 2.569 429 Y HA 0.059 4.612 4.550 0.005 0.000 0.293 429 Y C 0.785 176.665 175.900 -0.033 0.000 1.144 429 Y CA 0.513 58.633 58.100 0.033 0.000 1.321 429 Y CB -0.202 38.299 38.460 0.069 0.000 0.982 429 Y HN -0.035 nan 8.280 nan 0.000 0.558 430 L N 1.966 122.775 121.223 -0.688 0.000 3.017 430 L HA 0.156 4.500 4.340 0.006 0.000 0.255 430 L C 1.073 177.432 176.870 -0.851 0.000 1.247 430 L CA -0.136 54.146 54.840 -0.931 0.000 1.038 430 L CB -0.235 41.298 42.059 -0.877 0.000 1.380 430 L HN 0.306 nan 8.230 nan 0.000 0.548 431 N N 0.827 119.215 118.700 -0.520 0.000 2.364 431 N HA -0.261 4.483 4.740 0.006 0.000 0.183 431 N C 1.548 176.747 175.510 -0.518 0.000 1.022 431 N CA 1.275 54.110 53.050 -0.358 0.000 0.883 431 N CB -0.738 37.661 38.487 -0.148 0.000 0.965 431 N HN 0.514 nan 8.380 nan 0.000 0.438 432 F N 0.059 119.835 119.950 -0.291 0.000 2.451 432 F HA 0.222 4.753 4.527 0.007 0.000 0.299 432 F C 0.509 176.143 175.800 -0.277 0.000 1.101 432 F CA -0.435 57.373 58.000 -0.320 0.000 1.436 432 F CB -0.896 38.038 39.000 -0.110 0.000 1.074 432 F HN -0.233 nan 8.300 nan 0.000 0.553 433 V N 2.340 122.000 119.914 -0.423 0.000 2.637 433 V HA 0.111 4.235 4.120 0.006 0.000 0.296 433 V C 0.112 176.258 176.094 0.087 0.000 1.046 433 V CA -0.564 61.679 62.300 -0.095 0.000 1.066 433 V CB 0.765 32.477 31.823 -0.185 0.000 0.968 433 V HN 0.250 nan 8.190 nan 0.000 0.483 434 K N 2.285 122.887 120.400 0.336 0.000 2.350 434 K HA 0.880 5.203 4.320 0.006 0.000 0.241 434 K C 0.123 177.114 176.600 0.651 0.000 0.994 434 K CA -0.233 56.362 56.287 0.513 0.000 0.839 434 K CB 2.285 35.178 32.500 0.656 0.000 1.244 434 K HN 1.036 nan 8.250 nan 0.000 0.443 435 G N -0.458 108.689 108.800 0.578 0.000 2.346 435 G HA2 0.143 4.107 3.960 0.006 0.000 0.294 435 G HA3 0.143 4.107 3.960 0.006 0.000 0.294 435 G C -1.618 173.366 174.900 0.140 0.000 1.294 435 G CA -0.484 44.969 45.100 0.588 0.000 0.962 435 G HN 0.659 nan 8.290 nan 0.000 0.508 436 V N -2.000 117.959 119.914 0.076 0.000 2.630 436 V HA 0.918 5.042 4.120 0.006 0.000 0.305 436 V C -0.151 175.781 176.094 -0.271 0.000 1.046 436 V CA -0.902 61.247 62.300 -0.252 0.000 0.934 436 V CB 1.541 32.925 31.823 -0.732 0.000 1.003 436 V HN 1.293 nan 8.190 nan 0.000 0.451 437 V N 3.511 123.252 119.914 -0.289 0.000 2.588 437 V HA 0.570 4.694 4.120 0.006 0.000 0.304 437 V C -0.944 175.003 176.094 -0.246 0.000 1.042 437 V CA -0.155 61.995 62.300 -0.249 0.000 0.877 437 V CB 1.709 33.358 31.823 -0.290 0.000 0.996 437 V HN 1.065 nan 8.190 nan 0.000 0.425 438 D N 2.788 123.111 120.400 -0.128 0.000 2.400 438 D HA 0.223 4.866 4.640 0.006 0.000 0.272 438 D C -0.066 176.308 176.300 0.124 0.000 1.220 438 D CA 0.052 54.038 54.000 -0.024 0.000 0.897 438 D CB 1.517 42.296 40.800 -0.035 0.000 1.134 438 D HN 0.464 nan 8.370 nan 0.000 0.507 439 S N 1.253 117.002 115.700 0.082 0.000 2.579 439 S HA 0.139 4.612 4.470 0.006 0.000 0.275 439 S C 0.768 175.433 174.600 0.109 0.000 1.345 439 S CA -0.188 58.088 58.200 0.127 0.000 1.031 439 S CB 0.603 63.826 63.200 0.038 0.000 0.892 439 S HN 0.461 nan 8.310 nan 0.000 0.529 440 D N 1.522 121.990 120.400 0.114 0.000 2.513 440 D HA 0.167 4.811 4.640 0.006 0.000 0.222 440 D C -0.175 176.162 176.300 0.062 0.000 1.210 440 D CA -0.202 53.846 54.000 0.080 0.000 0.825 440 D CB 0.144 40.992 40.800 0.080 0.000 1.037 440 D HN 0.379 nan 8.370 nan 0.000 0.506 441 D N 0.473 120.914 120.400 0.069 0.000 2.422 441 D HA 0.196 4.840 4.640 0.006 0.000 0.218 441 D C 1.028 177.341 176.300 0.020 0.000 1.047 441 D CA -0.003 54.033 54.000 0.060 0.000 0.885 441 D CB 1.069 41.927 40.800 0.096 0.000 1.035 441 D HN 0.171 nan 8.370 nan 0.000 0.502 442 L N 2.762 123.974 121.223 -0.017 0.000 2.483 442 L HA 0.130 4.474 4.340 0.006 0.000 0.275 442 L C -1.849 174.932 176.870 -0.148 0.000 1.220 442 L CA -1.247 53.517 54.840 -0.128 0.000 0.833 442 L CB -0.002 41.975 42.059 -0.136 0.000 1.102 442 L HN -0.092 nan 8.230 nan 0.000 0.490 443 P HA -0.044 nan 4.420 nan 0.000 0.264 443 P C 0.383 177.611 177.300 -0.121 0.000 1.236 443 P CA -0.139 62.865 63.100 -0.160 0.000 0.811 443 P CB 0.893 32.478 31.700 -0.191 0.000 0.840 444 L N 4.823 126.002 121.223 -0.073 0.000 1.994 444 L HA -0.039 4.305 4.340 0.006 0.000 0.208 444 L C 0.949 177.785 176.870 -0.057 0.000 1.071 444 L CA 1.848 56.651 54.840 -0.061 0.000 0.745 444 L CB -0.829 41.212 42.059 -0.030 0.000 0.892 444 L HN 0.201 nan 8.230 nan 0.000 0.431 445 N N 0.827 119.504 118.700 -0.038 0.000 3.331 445 N HA 0.335 5.079 4.740 0.006 0.000 0.303 445 N C -0.052 175.444 175.510 -0.025 0.000 1.326 445 N CA 0.656 53.690 53.050 -0.027 0.000 1.207 445 N CB 0.229 38.708 38.487 -0.013 0.000 1.477 445 N HN 0.385 nan 8.380 nan 0.000 0.541 446 V N -1.013 118.879 119.914 -0.036 0.000 3.158 446 V HA 0.560 4.684 4.120 0.006 0.000 0.315 446 V C 0.474 176.556 176.094 -0.020 0.000 1.148 446 V CA -1.062 61.225 62.300 -0.021 0.000 1.042 446 V CB 1.789 33.599 31.823 -0.022 0.000 1.101 446 V HN 0.210 nan 8.190 nan 0.000 0.448 447 S N -0.357 115.342 115.700 -0.001 0.000 2.585 447 S HA 0.310 4.784 4.470 0.006 0.000 0.273 447 S C 1.178 175.793 174.600 0.024 0.000 1.339 447 S CA -0.007 58.196 58.200 0.005 0.000 1.028 447 S CB 0.806 64.015 63.200 0.014 0.000 0.906 447 S HN 0.703 nan 8.310 nan 0.000 0.528 448 R N 2.270 122.790 120.500 0.033 0.000 2.148 448 R HA 0.035 4.379 4.340 0.006 0.000 0.227 448 R C 2.572 178.973 176.300 0.167 0.000 1.103 448 R CA 1.853 58.022 56.100 0.114 0.000 0.983 448 R CB -0.987 29.368 30.300 0.092 0.000 0.874 448 R HN 0.868 nan 8.270 nan 0.000 0.451 449 E N -0.203 120.043 120.200 0.077 0.000 2.031 449 E HA -0.180 4.174 4.350 0.006 0.000 0.193 449 E C 1.969 178.595 176.600 0.043 0.000 0.994 449 E CA 1.978 58.401 56.400 0.038 0.000 0.800 449 E CB -1.328 28.383 29.700 0.018 0.000 0.752 449 E HN 0.454 nan 8.360 nan 0.000 0.447 450 T N 0.695 115.281 114.554 0.054 0.000 2.684 450 T HA -0.123 4.230 4.350 0.006 0.000 0.267 450 T C 2.072 176.840 174.700 0.112 0.000 1.036 450 T CA 1.396 63.538 62.100 0.070 0.000 1.148 450 T CB -0.425 68.480 68.868 0.061 0.000 0.863 450 T HN 0.261 nan 8.240 nan 0.000 0.436 451 L N 0.975 122.267 121.223 0.114 0.000 2.079 451 L HA -0.096 4.248 4.340 0.006 0.000 0.210 451 L C 2.555 179.561 176.870 0.226 0.000 1.081 451 L CA 1.791 56.717 54.840 0.143 0.000 0.752 451 L CB -0.607 41.519 42.059 0.112 0.000 0.896 451 L HN 0.247 nan 8.230 nan 0.000 0.433 452 Q N -1.581 118.305 119.800 0.144 0.000 2.172 452 Q HA -0.153 4.191 4.340 0.006 0.000 0.200 452 Q C 1.428 177.368 176.000 -0.100 0.000 0.964 452 Q CA 0.909 56.603 55.803 -0.181 0.000 0.855 452 Q CB 0.162 28.485 28.738 -0.691 0.000 0.918 452 Q HN 0.492 nan 8.270 nan 0.000 0.444 453 Q N -0.433 119.356 119.800 -0.018 0.000 2.320 453 Q HA 0.027 4.370 4.340 0.006 0.000 0.201 453 Q C -0.357 175.661 176.000 0.030 0.000 0.910 453 Q CA 0.190 55.985 55.803 -0.013 0.000 0.946 453 Q CB 0.126 28.851 28.738 -0.022 0.000 1.062 453 Q HN 0.373 nan 8.270 nan 0.000 0.503 454 H N 0.977 120.044 119.070 -0.004 0.000 2.886 454 H HA 0.042 4.603 4.556 0.008 0.000 0.329 454 H C 1.380 176.714 175.328 0.010 0.000 1.044 454 H CA 1.011 57.066 56.048 0.012 0.000 1.456 454 H CB 0.984 30.764 29.762 0.030 0.000 1.464 454 H HN 0.149 nan 8.280 nan 0.000 0.573 455 K N 5.463 125.691 120.400 -0.286 0.000 2.103 455 K HA -0.125 4.199 4.320 0.006 0.000 0.207 455 K C 2.378 178.980 176.600 0.003 0.000 1.048 455 K CA 1.488 57.696 56.287 -0.131 0.000 0.930 455 K CB -0.757 31.639 32.500 -0.174 0.000 0.716 455 K HN 0.720 nan 8.250 nan 0.000 0.444 456 L N 0.099 121.390 121.223 0.113 0.000 2.265 456 L HA -0.104 4.239 4.340 0.006 0.000 0.215 456 L C 2.659 179.610 176.870 0.135 0.000 1.117 456 L CA 0.752 55.700 54.840 0.180 0.000 0.782 456 L CB -0.296 41.936 42.059 0.290 0.000 0.914 456 L HN 0.347 nan 8.230 nan 0.000 0.441 457 L N -0.410 120.892 121.223 0.132 0.000 2.027 457 L HA -0.225 4.119 4.340 0.006 0.000 0.206 457 L C 2.577 179.473 176.870 0.043 0.000 1.074 457 L CA 1.421 56.305 54.840 0.074 0.000 0.745 457 L CB -0.317 41.794 42.059 0.087 0.000 0.898 457 L HN 0.237 nan 8.230 nan 0.000 0.433 458 K N -0.566 119.857 120.400 0.039 0.000 2.103 458 K HA -0.154 4.169 4.320 0.006 0.000 0.207 458 K C 1.927 178.554 176.600 0.044 0.000 1.048 458 K CA 1.247 57.551 56.287 0.029 0.000 0.930 458 K CB -0.259 32.253 32.500 0.019 0.000 0.716 458 K HN 0.148 nan 8.250 nan 0.000 0.444 459 V N 1.711 121.662 119.914 0.061 0.000 2.261 459 V HA -0.233 3.891 4.120 0.006 0.000 0.246 459 V C 2.177 178.344 176.094 0.123 0.000 1.047 459 V CA 1.638 63.990 62.300 0.088 0.000 1.015 459 V CB -0.416 31.469 31.823 0.102 0.000 0.642 459 V HN 0.264 nan 8.190 nan 0.000 0.446 460 I N -0.071 120.561 120.570 0.103 0.000 2.454 460 I HA -0.250 3.924 4.170 0.006 0.000 0.254 460 I C 2.708 178.844 176.117 0.031 0.000 1.156 460 I CA 1.616 62.947 61.300 0.052 0.000 1.433 460 I CB -0.333 37.551 38.000 -0.194 0.000 1.082 460 I HN 0.282 nan 8.210 nan 0.000 0.432 461 R N 1.591 122.107 120.500 0.028 0.000 2.070 461 R HA -0.193 4.151 4.340 0.006 0.000 0.232 461 R C 2.250 178.581 176.300 0.051 0.000 1.138 461 R CA 1.656 57.771 56.100 0.025 0.000 0.936 461 R CB -0.170 30.138 30.300 0.014 0.000 0.839 461 R HN 0.114 nan 8.270 nan 0.000 0.429 462 K N 0.200 120.634 120.400 0.057 0.000 2.015 462 K HA -0.254 4.069 4.320 0.006 0.000 0.216 462 K C 2.594 179.234 176.600 0.067 0.000 1.052 462 K CA 2.802 59.119 56.287 0.050 0.000 0.937 462 K CB -0.350 32.177 32.500 0.044 0.000 0.719 462 K HN 0.330 nan 8.250 nan 0.000 0.446 463 K N 1.396 121.872 120.400 0.128 0.000 2.074 463 K HA -0.149 4.175 4.320 0.006 0.000 0.209 463 K C 2.030 178.719 176.600 0.150 0.000 1.048 463 K CA 1.940 58.321 56.287 0.157 0.000 0.926 463 K CB -1.128 31.565 32.500 0.322 0.000 0.713 463 K HN 0.163 nan 8.250 nan 0.000 0.444 464 L N 0.333 121.695 121.223 0.231 0.000 2.056 464 L HA -0.152 4.192 4.340 0.006 0.000 0.207 464 L C 2.650 179.561 176.870 0.068 0.000 1.078 464 L CA 1.040 56.009 54.840 0.216 0.000 0.749 464 L CB -0.535 41.629 42.059 0.175 0.000 0.901 464 L HN 0.231 nan 8.230 nan 0.000 0.433 465 V N 0.250 120.179 119.914 0.025 0.000 2.295 465 V HA -0.327 3.797 4.120 0.006 0.000 0.246 465 V C 3.259 179.348 176.094 -0.008 0.000 1.049 465 V CA 2.481 64.775 62.300 -0.010 0.000 1.024 465 V CB -1.247 30.573 31.823 -0.005 0.000 0.648 465 V HN 0.539 nan 8.190 nan 0.000 0.447 466 R N 0.559 121.046 120.500 -0.021 0.000 2.096 466 R HA -0.211 4.133 4.340 0.006 0.000 0.240 466 R C 2.134 178.362 176.300 -0.120 0.000 1.139 466 R CA 1.954 58.020 56.100 -0.057 0.000 0.952 466 R CB -1.074 29.186 30.300 -0.067 0.000 0.854 466 R HN 0.485 nan 8.270 nan 0.000 0.436 467 K N 0.183 120.458 120.400 -0.210 0.000 2.365 467 K HA -0.003 4.321 4.320 0.006 0.000 0.199 467 K C 2.025 178.537 176.600 -0.146 0.000 1.045 467 K CA 1.527 57.608 56.287 -0.343 0.000 0.962 467 K CB -0.176 31.750 32.500 -0.957 0.000 0.759 467 K HN 0.532 nan 8.250 nan 0.000 0.469 468 T N 1.784 116.308 114.554 -0.050 0.000 2.851 468 T HA 0.045 4.399 4.350 0.006 0.000 0.262 468 T C 1.956 176.660 174.700 0.006 0.000 1.043 468 T CA 0.641 62.743 62.100 0.004 0.000 1.140 468 T CB -0.027 68.842 68.868 0.000 0.000 0.872 468 T HN 0.084 nan 8.240 nan 0.000 0.446 469 L N 0.884 122.112 121.223 0.008 0.000 2.201 469 L HA -0.062 4.282 4.340 0.006 0.000 0.212 469 L C 2.266 179.115 176.870 -0.036 0.000 1.105 469 L CA 0.825 55.679 54.840 0.023 0.000 0.775 469 L CB -0.539 41.550 42.059 0.051 0.000 0.913 469 L HN 0.138 nan 8.230 nan 0.000 0.440 470 D N 0.065 120.421 120.400 -0.072 0.000 2.084 470 D HA -0.243 4.401 4.640 0.006 0.000 0.194 470 D C 2.146 178.385 176.300 -0.101 0.000 0.990 470 D CA 1.372 55.312 54.000 -0.100 0.000 0.826 470 D CB -0.154 40.562 40.800 -0.139 0.000 0.971 470 D HN 0.242 nan 8.370 nan 0.000 0.453 471 M N -0.013 119.534 119.600 -0.089 0.000 2.149 471 M HA -0.148 4.336 4.480 0.006 0.000 0.261 471 M C 1.824 178.060 176.300 -0.106 0.000 1.064 471 M CA 1.393 56.639 55.300 -0.090 0.000 1.102 471 M CB -0.017 32.553 32.600 -0.049 0.000 1.369 471 M HN -0.031 nan 8.290 nan 0.000 0.408 472 I N 0.104 120.614 120.570 -0.100 0.000 2.353 472 I HA -0.267 3.906 4.170 0.006 0.000 0.248 472 I C 2.500 178.490 176.117 -0.212 0.000 1.119 472 I CA 1.144 62.330 61.300 -0.189 0.000 1.417 472 I CB -0.456 37.445 38.000 -0.164 0.000 1.078 472 I HN 0.377 nan 8.210 nan 0.000 0.421 473 K N 1.312 121.608 120.400 -0.173 0.000 2.032 473 K HA -0.210 4.114 4.320 0.006 0.000 0.209 473 K C 1.871 178.356 176.600 -0.192 0.000 1.048 473 K CA 1.380 57.544 56.287 -0.206 0.000 0.927 473 K CB 0.068 32.480 32.500 -0.147 0.000 0.712 473 K HN 0.015 nan 8.250 nan 0.000 0.441 474 K N 0.898 121.209 120.400 -0.150 0.000 2.585 474 K HA -0.036 4.288 4.320 0.006 0.000 0.194 474 K C 0.442 176.971 176.600 -0.117 0.000 1.037 474 K CA 0.494 56.703 56.287 -0.131 0.000 0.964 474 K CB -0.434 31.988 32.500 -0.131 0.000 0.787 474 K HN 0.307 nan 8.250 nan 0.000 0.488 475 I N 1.634 122.136 120.570 -0.114 0.000 2.588 475 I HA -0.039 4.135 4.170 0.006 0.000 0.283 475 I C 0.608 176.710 176.117 -0.026 0.000 1.119 475 I CA -0.418 60.854 61.300 -0.046 0.000 1.419 475 I CB 0.758 38.772 38.000 0.023 0.000 1.394 475 I HN -0.018 nan 8.210 nan 0.000 0.562 476 A N 5.527 128.347 122.820 0.000 0.000 2.584 476 A HA -0.065 4.259 4.320 0.006 0.000 0.239 476 A C 1.186 178.795 177.584 0.042 0.000 1.043 476 A CA -0.109 51.933 52.037 0.009 0.000 0.756 476 A CB -0.058 18.954 19.000 0.020 0.000 0.963 476 A HN 0.846 nan 8.150 nan 0.000 0.511 477 D N 1.932 122.338 120.400 0.010 0.000 2.133 477 D HA -0.179 4.465 4.640 0.006 0.000 0.195 477 D C 1.619 177.966 176.300 0.078 0.000 0.997 477 D CA 2.078 56.089 54.000 0.018 0.000 0.840 477 D CB 0.030 40.819 40.800 -0.019 0.000 0.947 477 D HN 0.848 nan 8.370 nan 0.000 0.452 478 E N 0.450 120.687 120.200 0.062 0.000 2.047 478 E HA -0.140 4.214 4.350 0.006 0.000 0.191 478 E C 2.085 178.745 176.600 0.100 0.000 0.987 478 E CA 0.584 57.026 56.400 0.069 0.000 0.799 478 E CB 0.037 29.764 29.700 0.046 0.000 0.752 478 E HN 0.126 nan 8.360 nan 0.000 0.449 479 K N 0.076 120.538 120.400 0.103 0.000 2.152 479 K HA -0.233 4.091 4.320 0.006 0.000 0.206 479 K C 2.079 178.788 176.600 0.182 0.000 1.048 479 K CA 1.278 57.638 56.287 0.121 0.000 0.933 479 K CB -0.191 32.370 32.500 0.102 0.000 0.721 479 K HN 0.130 nan 8.250 nan 0.000 0.447 480 Y N 1.572 121.920 120.300 0.081 0.000 2.145 480 Y HA -0.212 4.342 4.550 0.006 0.000 0.286 480 Y C 1.754 177.785 175.900 0.220 0.000 1.145 480 Y CA 1.953 60.133 58.100 0.133 0.000 1.148 480 Y CB -0.131 38.338 38.460 0.015 0.000 0.981 480 Y HN 0.191 nan 8.280 nan 0.000 0.507 481 N N 0.216 119.055 118.700 0.232 0.000 2.270 481 N HA -0.130 4.614 4.740 0.006 0.000 0.181 481 N C 1.158 176.741 175.510 0.122 0.000 1.016 481 N CA 1.535 54.669 53.050 0.140 0.000 0.870 481 N CB -0.315 38.230 38.487 0.097 0.000 0.979 481 N HN 0.466 nan 8.380 nan 0.000 0.431 482 D N -0.653 119.809 120.400 0.103 0.000 2.201 482 D HA 0.042 4.686 4.640 0.006 0.000 0.209 482 D C 1.484 177.817 176.300 0.056 0.000 0.961 482 D CA 1.046 55.091 54.000 0.075 0.000 0.861 482 D CB 0.010 40.847 40.800 0.062 0.000 0.997 482 D HN 0.193 nan 8.370 nan 0.000 0.486 483 T N 0.023 114.620 114.554 0.071 0.000 3.252 483 T HA 0.044 4.398 4.350 0.006 0.000 0.233 483 T C 1.646 176.357 174.700 0.019 0.000 0.975 483 T CA -0.197 61.928 62.100 0.042 0.000 1.318 483 T CB -0.726 68.188 68.868 0.078 0.000 1.014 483 T HN -0.021 nan 8.240 nan 0.000 0.418 484 F N 1.305 121.223 119.950 -0.054 0.000 2.027 484 F HA -0.219 4.311 4.527 0.006 0.000 0.297 484 F C 2.337 178.050 175.800 -0.145 0.000 1.129 484 F CA 1.888 59.856 58.000 -0.054 0.000 1.195 484 F CB -0.354 38.578 39.000 -0.113 0.000 0.960 484 F HN 0.306 nan 8.300 nan 0.000 0.485 485 W N 1.792 122.946 121.300 -0.243 0.000 2.331 485 W HA -0.289 4.374 4.660 0.005 0.000 0.291 485 W C 2.375 178.722 176.519 -0.286 0.000 1.214 485 W CA 2.003 59.173 57.345 -0.292 0.000 1.228 485 W CB -0.438 28.871 29.460 -0.252 0.000 1.135 485 W HN 0.192 nan 8.180 nan 0.000 0.537 486 K N 0.263 120.534 120.400 -0.215 0.000 2.057 486 K HA -0.203 4.121 4.320 0.006 0.000 0.207 486 K C 1.920 178.222 176.600 -0.496 0.000 1.049 486 K CA 1.703 57.816 56.287 -0.291 0.000 0.931 486 K CB -0.080 32.328 32.500 -0.154 0.000 0.714 486 K HN -0.057 nan 8.250 nan 0.000 0.440 487 E N -0.143 119.653 120.200 -0.673 0.000 2.021 487 E HA -0.109 4.245 4.350 0.006 0.000 0.189 487 E C 1.531 177.394 176.600 -1.228 0.000 0.980 487 E CA 1.297 57.058 56.400 -1.066 0.000 0.803 487 E CB -0.101 28.637 29.700 -1.603 0.000 0.766 487 E HN 0.365 nan 8.360 nan 0.000 0.449 488 F N 0.034 119.411 119.950 -0.955 0.000 2.639 488 F HA 0.330 4.861 4.527 0.007 0.000 0.302 488 F C 1.946 177.240 175.800 -0.843 0.000 1.097 488 F CA -0.079 57.331 58.000 -0.983 0.000 1.294 488 F CB 0.137 38.225 39.000 -1.521 0.000 1.027 488 F HN 0.020 nan 8.300 nan 0.000 0.550 489 G N 0.795 108.983 108.800 -1.020 0.000 2.529 489 G HA2 -0.318 3.646 3.960 0.006 0.000 0.219 489 G HA3 -0.318 3.646 3.960 0.006 0.000 0.219 489 G C 1.693 176.056 174.900 -0.896 0.000 1.177 489 G CA 1.962 45.996 45.100 -1.777 0.000 0.773 489 G HN 0.301 nan 8.290 nan 0.000 0.573 490 T N 1.381 115.619 114.554 -0.527 0.000 2.720 490 T HA -0.164 4.190 4.350 0.006 0.000 0.268 490 T C 2.259 176.914 174.700 -0.073 0.000 1.037 490 T CA 1.523 63.485 62.100 -0.230 0.000 1.144 490 T CB -0.401 68.366 68.868 -0.168 0.000 0.864 490 T HN 0.407 nan 8.240 nan 0.000 0.444 491 N N 1.435 120.134 118.700 -0.002 0.000 2.036 491 N HA -0.077 4.667 4.740 0.006 0.000 0.195 491 N C 1.739 177.389 175.510 0.234 0.000 1.037 491 N CA 1.105 54.293 53.050 0.230 0.000 0.855 491 N CB -0.467 38.306 38.487 0.477 0.000 1.033 491 N HN 0.220 nan 8.380 nan 0.000 0.423 492 I N 1.261 121.957 120.570 0.211 0.000 2.163 492 I HA -0.243 3.930 4.170 0.006 0.000 0.243 492 I C 1.878 178.053 176.117 0.097 0.000 1.085 492 I CA 1.426 62.869 61.300 0.238 0.000 1.347 492 I CB -0.969 37.308 38.000 0.461 0.000 1.044 492 I HN 0.227 nan 8.210 nan 0.000 0.408 493 K N 0.468 120.920 120.400 0.088 0.000 2.103 493 K HA -0.153 4.171 4.320 0.006 0.000 0.207 493 K C 2.213 178.818 176.600 0.008 0.000 1.048 493 K CA 1.138 57.472 56.287 0.077 0.000 0.930 493 K CB -0.207 32.345 32.500 0.087 0.000 0.716 493 K HN 0.288 nan 8.250 nan 0.000 0.444 494 L N -0.099 121.118 121.223 -0.010 0.000 2.093 494 L HA -0.120 4.224 4.340 0.006 0.000 0.208 494 L C 2.530 179.279 176.870 -0.201 0.000 1.085 494 L CA 1.237 56.059 54.840 -0.030 0.000 0.755 494 L CB -0.775 41.323 42.059 0.064 0.000 0.904 494 L HN 0.359 nan 8.230 nan 0.000 0.435 495 G N -0.329 108.153 108.800 -0.530 0.000 2.446 495 G HA2 -0.238 3.726 3.960 0.006 0.000 0.217 495 G HA3 -0.238 3.726 3.960 0.006 0.000 0.217 495 G C 1.552 176.136 174.900 -0.527 0.000 1.168 495 G CA 0.989 45.295 45.100 -1.323 0.000 0.771 495 G HN 0.216 nan 8.290 nan 0.000 0.551 496 V N 0.957 120.730 119.914 -0.234 0.000 2.568 496 V HA -0.170 3.953 4.120 0.006 0.000 0.253 496 V C 2.665 178.737 176.094 -0.037 0.000 1.072 496 V CA 1.546 63.802 62.300 -0.074 0.000 1.084 496 V CB -0.323 31.499 31.823 -0.002 0.000 0.676 496 V HN 0.432 nan 8.190 nan 0.000 0.469 497 I N -0.772 119.766 120.570 -0.053 0.000 2.296 497 I HA -0.091 4.083 4.170 0.006 0.000 0.242 497 I C 2.457 178.586 176.117 0.021 0.000 1.087 497 I CA 1.112 62.411 61.300 -0.002 0.000 1.393 497 I CB -0.292 37.714 38.000 0.010 0.000 1.093 497 I HN 0.265 nan 8.210 nan 0.000 0.421 498 E N 0.433 120.639 120.200 0.010 0.000 2.006 498 E HA -0.182 4.172 4.350 0.006 0.000 0.192 498 E C 0.639 177.342 176.600 0.173 0.000 0.993 498 E CA 0.784 57.242 56.400 0.098 0.000 0.808 498 E CB -0.010 29.797 29.700 0.180 0.000 0.764 498 E HN 0.197 nan 8.360 nan 0.000 0.449 499 D N 0.613 121.089 120.400 0.126 0.000 2.435 499 D HA -0.043 4.601 4.640 0.006 0.000 0.230 499 D C 0.853 177.226 176.300 0.121 0.000 1.215 499 D CA 0.025 54.122 54.000 0.163 0.000 0.947 499 D CB 0.193 41.109 40.800 0.193 0.000 1.048 499 D HN 0.336 nan 8.370 nan 0.000 0.512 500 H N 1.067 120.164 119.070 0.044 0.000 2.462 500 H HA -0.069 4.489 4.556 0.003 0.000 0.292 500 H C 1.267 176.619 175.328 0.040 0.000 1.049 500 H CA 0.838 56.908 56.048 0.036 0.000 1.334 500 H CB -0.474 29.307 29.762 0.033 0.000 1.404 500 H HN 0.250 nan 8.280 nan 0.000 0.544 501 S N 0.294 115.742 115.700 -0.420 0.000 2.561 501 S HA 0.008 4.482 4.470 0.006 0.000 0.225 501 S C 1.133 175.678 174.600 -0.091 0.000 0.977 501 S CA 0.293 58.333 58.200 -0.267 0.000 0.926 501 S CB 0.068 63.073 63.200 -0.325 0.000 0.769 501 S HN 0.357 nan 8.310 nan 0.000 0.533 502 N N 0.745 119.424 118.700 -0.035 0.000 2.170 502 N HA 0.235 4.979 4.740 0.006 0.000 0.222 502 N C 1.175 176.707 175.510 0.036 0.000 1.218 502 N CA -0.096 52.964 53.050 0.017 0.000 0.889 502 N CB 0.173 38.696 38.487 0.060 0.000 1.083 502 N HN 0.382 nan 8.380 nan 0.000 0.520 503 R N 0.876 121.399 120.500 0.038 0.000 2.140 503 R HA -0.142 4.202 4.340 0.006 0.000 0.250 503 R C 1.328 177.678 176.300 0.083 0.000 1.150 503 R CA 2.322 58.459 56.100 0.061 0.000 0.966 503 R CB -0.057 30.293 30.300 0.083 0.000 0.869 503 R HN 0.075 nan 8.270 nan 0.000 0.445 504 T N 0.224 114.823 114.554 0.074 0.000 2.812 504 T HA -0.044 4.310 4.350 0.006 0.000 0.264 504 T C 1.699 176.453 174.700 0.090 0.000 1.042 504 T CA 1.215 63.368 62.100 0.088 0.000 1.140 504 T CB -0.179 68.715 68.868 0.043 0.000 0.870 504 T HN 0.367 nan 8.240 nan 0.000 0.445 505 R N 0.835 121.369 120.500 0.056 0.000 2.127 505 R HA 0.016 4.360 4.340 0.006 0.000 0.238 505 R C 2.359 178.701 176.300 0.070 0.000 1.134 505 R CA 1.001 57.129 56.100 0.047 0.000 0.975 505 R CB -0.687 29.630 30.300 0.029 0.000 0.865 505 R HN 0.370 nan 8.270 nan 0.000 0.447 506 L N 0.163 121.436 121.223 0.084 0.000 2.049 506 L HA -0.045 4.299 4.340 0.006 0.000 0.203 506 L C 2.776 179.711 176.870 0.108 0.000 1.074 506 L CA 0.998 55.896 54.840 0.098 0.000 0.749 506 L CB -0.644 41.449 42.059 0.057 0.000 0.907 506 L HN 0.163 nan 8.230 nan 0.000 0.439 507 A N 0.448 123.347 122.820 0.132 0.000 1.915 507 A HA -0.315 4.009 4.320 0.006 0.000 0.220 507 A C 2.238 179.891 177.584 0.115 0.000 1.198 507 A CA 2.256 54.386 52.037 0.156 0.000 0.647 507 A CB -0.589 18.608 19.000 0.328 0.000 0.825 507 A HN 0.360 nan 8.150 nan 0.000 0.456 508 K N -0.903 119.619 120.400 0.204 0.000 2.442 508 K HA 0.038 4.361 4.320 0.006 0.000 0.198 508 K C 1.234 177.821 176.600 -0.023 0.000 1.044 508 K CA 0.874 57.249 56.287 0.146 0.000 0.948 508 K CB -0.231 32.344 32.500 0.125 0.000 0.762 508 K HN 0.510 nan 8.250 nan 0.000 0.472 509 L N 0.618 121.836 121.223 -0.008 0.000 2.585 509 L HA 0.130 4.473 4.340 0.006 0.000 0.226 509 L C 0.353 177.212 176.870 -0.019 0.000 1.113 509 L CA -0.212 54.625 54.840 -0.004 0.000 0.876 509 L CB 0.140 42.297 42.059 0.163 0.000 1.072 509 L HN 0.054 nan 8.230 nan 0.000 0.468 510 L N 0.985 122.120 121.223 -0.148 0.000 2.461 510 L HA 0.196 4.540 4.340 0.006 0.000 0.272 510 L C 0.115 176.448 176.870 -0.895 0.000 1.197 510 L CA 0.115 54.695 54.840 -0.433 0.000 0.836 510 L CB 0.233 42.108 42.059 -0.306 0.000 1.105 510 L HN 0.133 nan 8.230 nan 0.000 0.477 511 R N 2.961 122.489 120.500 -1.621 0.000 2.725 511 R HA 0.665 5.009 4.340 0.006 0.000 0.277 511 R C -1.360 174.230 176.300 -1.183 0.000 0.987 511 R CA -0.695 54.590 56.100 -1.358 0.000 0.901 511 R CB 2.184 31.506 30.300 -1.629 0.000 1.207 511 R HN 0.360 nan 8.270 nan 0.000 0.463 512 F N -0.235 119.627 119.950 -0.147 0.000 2.643 512 F HA 0.374 4.904 4.527 0.006 0.000 0.314 512 F C 0.459 176.293 175.800 0.057 0.000 1.096 512 F CA -1.078 56.938 58.000 0.026 0.000 0.953 512 F CB 1.779 40.782 39.000 0.005 0.000 1.345 512 F HN 0.151 nan 8.300 nan 0.000 0.468 513 Q N 0.782 120.795 119.800 0.354 0.000 2.368 513 Q HA 0.605 4.949 4.340 0.006 0.000 0.237 513 Q C -0.547 175.573 176.000 0.199 0.000 0.987 513 Q CA -0.350 55.629 55.803 0.293 0.000 0.896 513 Q CB 1.706 30.661 28.738 0.362 0.000 1.241 513 Q HN 0.730 nan 8.270 nan 0.000 0.485 514 S N -1.599 114.176 115.700 0.125 0.000 2.643 514 S HA 0.203 4.677 4.470 0.006 0.000 0.270 514 S C 0.377 174.940 174.600 -0.061 0.000 1.166 514 S CA -0.235 57.865 58.200 -0.166 0.000 0.815 514 S CB 0.883 64.113 63.200 0.050 0.000 1.139 514 S HN 0.650 nan 8.310 nan 0.000 0.472 515 S N -0.082 115.505 115.700 -0.189 0.000 2.500 515 S HA -0.185 4.289 4.470 0.006 0.000 0.239 515 S C 1.440 176.146 174.600 0.177 0.000 0.989 515 S CA 1.707 59.971 58.200 0.107 0.000 0.951 515 S CB -1.010 62.260 63.200 0.118 0.000 0.759 515 S HN 0.950 nan 8.310 nan 0.000 0.523 516 H N 1.068 120.200 119.070 0.104 0.000 2.491 516 H HA 0.111 4.671 4.556 0.007 0.000 0.290 516 H C 0.605 176.044 175.328 0.185 0.000 1.050 516 H CA 1.712 57.832 56.048 0.120 0.000 1.309 516 H CB 0.050 29.877 29.762 0.109 0.000 1.392 516 H HN 0.605 nan 8.280 nan 0.000 0.554 517 H N -2.112 116.982 119.070 0.040 0.000 3.123 517 H HA 0.130 4.690 4.556 0.007 0.000 0.346 517 H C -2.116 173.269 175.328 0.095 0.000 1.138 517 H CA -1.352 54.697 56.048 0.002 0.000 1.273 517 H CB 1.751 31.525 29.762 0.020 0.000 1.926 517 H HN -0.013 nan 8.280 nan 0.000 0.524 518 P HA -0.196 nan 4.420 nan 0.000 0.218 518 P C 1.010 178.444 177.300 0.224 0.000 1.154 518 P CA 2.837 65.972 63.100 0.059 0.000 0.872 518 P CB 0.467 32.110 31.700 -0.094 0.000 0.790 519 S N -4.546 111.402 115.700 0.414 0.000 2.882 519 S HA 0.097 4.571 4.470 0.006 0.000 0.258 519 S C 0.441 175.176 174.600 0.225 0.000 1.081 519 S CA -0.427 57.943 58.200 0.283 0.000 0.886 519 S CB -0.609 62.719 63.200 0.212 0.000 0.855 519 S HN -0.112 nan 8.310 nan 0.000 0.467 520 D N 3.515 124.004 120.400 0.149 0.000 2.488 520 D HA 0.262 4.906 4.640 0.006 0.000 0.238 520 D C 0.479 176.809 176.300 0.049 0.000 1.138 520 D CA 0.226 54.177 54.000 -0.081 0.000 0.873 520 D CB 0.537 41.040 40.800 -0.495 0.000 1.183 520 D HN 0.656 nan 8.370 nan 0.000 0.458 521 I N -1.518 119.071 120.570 0.032 0.000 2.612 521 I HA 0.450 4.624 4.170 0.006 0.000 0.295 521 I C 0.419 176.531 176.117 -0.009 0.000 1.011 521 I CA -0.509 60.809 61.300 0.030 0.000 1.326 521 I CB 1.605 39.589 38.000 -0.026 0.000 1.427 521 I HN 0.083 nan 8.210 nan 0.000 0.537 522 T N 2.796 117.351 114.554 0.001 0.000 2.893 522 T HA 0.492 4.845 4.350 0.006 0.000 0.291 522 T C -0.076 174.582 174.700 -0.071 0.000 1.028 522 T CA -0.394 61.705 62.100 -0.003 0.000 0.995 522 T CB 1.432 70.348 68.868 0.080 0.000 1.051 522 T HN 0.979 nan 8.240 nan 0.000 0.470 523 S N 3.603 119.252 115.700 -0.086 0.000 2.655 523 S HA 0.415 4.889 4.470 0.006 0.000 0.265 523 S C 1.454 176.025 174.600 -0.047 0.000 1.240 523 S CA -0.816 57.304 58.200 -0.134 0.000 0.986 523 S CB 0.358 63.486 63.200 -0.119 0.000 0.985 523 S HN 0.692 nan 8.310 nan 0.000 0.562 524 L N 0.103 121.242 121.223 -0.139 0.000 2.179 524 L HA -0.001 4.343 4.340 0.006 0.000 0.208 524 L C 2.205 179.171 176.870 0.160 0.000 1.096 524 L CA 0.914 55.633 54.840 -0.201 0.000 0.779 524 L CB -0.536 40.914 42.059 -1.016 0.000 0.922 524 L HN 0.691 nan 8.230 nan 0.000 0.443 525 D N 0.130 120.684 120.400 0.256 0.000 2.097 525 D HA -0.211 4.433 4.640 0.006 0.000 0.195 525 D C 2.186 178.573 176.300 0.145 0.000 0.989 525 D CA 1.283 55.452 54.000 0.283 0.000 0.827 525 D CB -0.046 40.864 40.800 0.184 0.000 0.966 525 D HN 0.390 nan 8.370 nan 0.000 0.456 526 Q N -0.665 119.180 119.800 0.076 0.000 2.181 526 Q HA -0.201 4.143 4.340 0.006 0.000 0.205 526 Q C 1.986 177.998 176.000 0.020 0.000 0.980 526 Q CA 1.098 56.910 55.803 0.016 0.000 0.862 526 Q CB -0.185 28.541 28.738 -0.021 0.000 0.905 526 Q HN 0.452 nan 8.270 nan 0.000 0.429 527 Y N 0.304 120.591 120.300 -0.022 0.000 2.163 527 Y HA -0.226 4.327 4.550 0.006 0.000 0.288 527 Y C 2.032 177.938 175.900 0.010 0.000 1.136 527 Y CA 1.213 59.306 58.100 -0.012 0.000 1.147 527 Y CB -0.063 38.408 38.460 0.018 0.000 0.987 527 Y HN -0.152 nan 8.280 nan 0.000 0.509 528 V N 0.653 120.713 119.914 0.244 0.000 2.261 528 V HA -0.305 3.819 4.120 0.006 0.000 0.246 528 V C 2.276 178.368 176.094 -0.003 0.000 1.047 528 V CA 2.211 64.597 62.300 0.144 0.000 1.015 528 V CB -0.901 31.039 31.823 0.195 0.000 0.642 528 V HN 0.399 nan 8.190 nan 0.000 0.446 529 E N 0.665 120.862 120.200 -0.004 0.000 2.187 529 E HA -0.262 4.092 4.350 0.006 0.000 0.199 529 E C 2.191 178.739 176.600 -0.087 0.000 1.004 529 E CA 1.723 58.098 56.400 -0.042 0.000 0.813 529 E CB -0.222 29.456 29.700 -0.037 0.000 0.736 529 E HN 0.530 nan 8.360 nan 0.000 0.468 530 R N -0.839 119.571 120.500 -0.150 0.000 2.276 530 R HA 0.195 4.539 4.340 0.006 0.000 0.196 530 R C 0.526 176.705 176.300 -0.202 0.000 0.961 530 R CA -0.065 55.920 56.100 -0.192 0.000 1.024 530 R CB -0.025 30.112 30.300 -0.271 0.000 0.940 530 R HN 0.253 nan 8.270 nan 0.000 0.480 531 M N 1.245 120.722 119.600 -0.206 0.000 2.245 531 M HA 0.008 4.492 4.480 0.006 0.000 0.312 531 M C 0.331 176.581 176.300 -0.083 0.000 1.070 531 M CA 0.857 56.068 55.300 -0.149 0.000 1.162 531 M CB 0.383 32.939 32.600 -0.074 0.000 1.448 531 M HN -0.156 nan 8.290 nan 0.000 0.446 532 K N 0.906 121.274 120.400 -0.052 0.000 2.168 532 K HA 0.018 4.342 4.320 0.006 0.000 0.258 532 K C 0.723 177.325 176.600 0.004 0.000 1.010 532 K CA -0.411 55.845 56.287 -0.052 0.000 0.929 532 K CB 0.629 33.067 32.500 -0.103 0.000 0.998 532 K HN 0.468 nan 8.250 nan 0.000 0.479 533 E N 1.512 121.709 120.200 -0.005 0.000 2.118 533 E HA -0.195 4.159 4.350 0.006 0.000 0.195 533 E C 0.653 177.269 176.600 0.027 0.000 0.992 533 E CA 1.731 58.134 56.400 0.005 0.000 0.804 533 E CB 0.256 29.954 29.700 -0.002 0.000 0.741 533 E HN 0.264 nan 8.360 nan 0.000 0.458 534 K N 0.207 120.638 120.400 0.053 0.000 2.358 534 K HA 0.115 4.438 4.320 0.006 0.000 0.197 534 K C 0.020 176.685 176.600 0.109 0.000 1.025 534 K CA -0.027 56.301 56.287 0.069 0.000 1.104 534 K CB 0.390 32.931 32.500 0.069 0.000 0.855 534 K HN 0.241 nan 8.250 nan 0.000 0.531 535 Q N 2.205 122.097 119.800 0.152 0.000 2.296 535 Q HA -0.017 4.327 4.340 0.006 0.000 0.263 535 Q C -0.501 175.545 176.000 0.076 0.000 1.026 535 Q CA 0.208 56.131 55.803 0.200 0.000 0.912 535 Q CB 0.663 29.622 28.738 0.368 0.000 1.198 535 Q HN 0.127 nan 8.270 nan 0.000 0.407 536 D N 2.808 123.219 120.400 0.018 0.000 2.469 536 D HA 0.109 4.753 4.640 0.006 0.000 0.215 536 D C -0.638 175.595 176.300 -0.112 0.000 1.154 536 D CA -0.103 53.877 54.000 -0.033 0.000 0.832 536 D CB 0.540 41.326 40.800 -0.023 0.000 1.008 536 D HN 0.133 nan 8.370 nan 0.000 0.506 537 K N 0.875 121.147 120.400 -0.214 0.000 2.292 537 K HA 0.435 4.759 4.320 0.006 0.000 0.257 537 K C -0.350 175.910 176.600 -0.567 0.000 0.940 537 K CA -0.685 55.345 56.287 -0.429 0.000 0.811 537 K CB 2.607 34.748 32.500 -0.600 0.000 1.120 537 K HN 0.066 nan 8.250 nan 0.000 0.428 538 I N 3.688 124.005 120.570 -0.422 0.000 2.312 538 I HA 0.163 4.336 4.170 0.006 0.000 0.291 538 I C -0.316 175.671 176.117 -0.217 0.000 1.031 538 I CA -0.613 60.495 61.300 -0.321 0.000 1.293 538 I CB 0.092 37.762 38.000 -0.551 0.000 1.403 538 I HN 0.358 nan 8.210 nan 0.000 0.484 539 Y N 7.041 127.421 120.300 0.133 0.000 2.316 539 Y HA 0.430 4.985 4.550 0.007 0.000 0.331 539 Y C 0.022 175.986 175.900 0.105 0.000 1.083 539 Y CA -0.663 57.484 58.100 0.078 0.000 1.206 539 Y CB 0.748 39.240 38.460 0.054 0.000 1.195 539 Y HN 0.432 nan 8.280 nan 0.000 0.497 540 F N 1.761 121.777 119.950 0.111 0.000 2.565 540 F HA 0.730 5.261 4.527 0.007 0.000 0.313 540 F C -1.236 174.586 175.800 0.036 0.000 1.091 540 F CA -1.733 56.267 58.000 -0.000 0.000 0.915 540 F CB 1.466 40.383 39.000 -0.138 0.000 1.208 540 F HN 0.302 nan 8.300 nan 0.000 0.453 541 M N 4.081 123.790 119.600 0.182 0.000 2.167 541 M HA 0.760 5.243 4.480 0.006 0.000 0.333 541 M C -0.946 175.493 176.300 0.231 0.000 1.030 541 M CA -1.036 54.347 55.300 0.138 0.000 0.963 541 M CB 1.153 33.894 32.600 0.234 0.000 1.589 541 M HN 0.901 nan 8.290 nan 0.000 0.431 542 A N 3.372 126.288 122.820 0.161 0.000 2.327 542 A HA 0.842 5.166 4.320 0.006 0.000 0.283 542 A C 0.211 177.855 177.584 0.101 0.000 1.127 542 A CA 0.162 52.288 52.037 0.149 0.000 0.810 542 A CB 0.033 19.109 19.000 0.126 0.000 1.066 542 A HN 1.024 nan 8.150 nan 0.000 0.492 543 G N -0.769 108.088 108.800 0.094 0.000 2.727 543 G HA2 0.450 4.414 3.960 0.006 0.000 0.289 543 G HA3 0.450 4.414 3.960 0.006 0.000 0.289 543 G C 0.463 175.399 174.900 0.060 0.000 1.418 543 G CA 0.552 45.691 45.100 0.065 0.000 0.818 543 G HN 0.719 nan 8.290 nan 0.000 0.486 544 S N -1.489 114.238 115.700 0.044 0.000 2.470 544 S HA 0.301 4.775 4.470 0.006 0.000 0.222 544 S C 1.055 175.678 174.600 0.037 0.000 1.024 544 S CA 1.120 59.344 58.200 0.040 0.000 0.931 544 S CB -0.282 62.937 63.200 0.031 0.000 0.791 544 S HN 1.390 nan 8.310 nan 0.000 0.513 545 S N -0.530 115.186 115.700 0.027 0.000 2.607 545 S HA 0.526 5.000 4.470 0.006 0.000 0.273 545 S C 0.212 174.812 174.600 0.000 0.000 1.148 545 S CA -0.787 57.427 58.200 0.023 0.000 0.833 545 S CB 1.548 64.755 63.200 0.012 0.000 1.130 545 S HN 0.280 nan 8.310 nan 0.000 0.470 546 R N 1.411 121.913 120.500 0.003 0.000 2.083 546 R HA -0.061 4.282 4.340 0.006 0.000 0.237 546 R C 2.041 178.243 176.300 -0.163 0.000 1.137 546 R CA 2.043 58.105 56.100 -0.064 0.000 0.951 546 R CB -0.517 29.792 30.300 0.014 0.000 0.851 546 R HN 0.748 nan 8.270 nan 0.000 0.434 547 K N 0.256 120.606 120.400 -0.085 0.000 2.152 547 K HA -0.234 4.090 4.320 0.006 0.000 0.206 547 K C 2.032 178.580 176.600 -0.087 0.000 1.048 547 K CA 1.921 58.159 56.287 -0.083 0.000 0.933 547 K CB -0.072 32.406 32.500 -0.038 0.000 0.721 547 K HN 0.416 nan 8.250 nan 0.000 0.447 548 E N -0.205 119.956 120.200 -0.065 0.000 2.028 548 E HA -0.189 4.165 4.350 0.006 0.000 0.191 548 E C 1.759 178.324 176.600 -0.057 0.000 0.988 548 E CA 1.150 57.526 56.400 -0.040 0.000 0.799 548 E CB -0.135 29.559 29.700 -0.009 0.000 0.755 548 E HN 0.387 nan 8.360 nan 0.000 0.447 549 A N 1.509 124.266 122.820 -0.105 0.000 1.929 549 A HA -0.202 4.122 4.320 0.006 0.000 0.216 549 A C 2.007 179.453 177.584 -0.231 0.000 1.176 549 A CA 1.565 53.536 52.037 -0.109 0.000 0.628 549 A CB -0.631 18.323 19.000 -0.077 0.000 0.816 549 A HN 0.572 nan 8.150 nan 0.000 0.444 550 E N -0.478 119.435 120.200 -0.478 0.000 2.152 550 E HA -0.069 4.285 4.350 0.006 0.000 0.192 550 E C 1.456 177.991 176.600 -0.110 0.000 0.983 550 E CA 1.365 57.511 56.400 -0.424 0.000 0.818 550 E CB -0.315 29.089 29.700 -0.492 0.000 0.758 550 E HN 0.402 nan 8.360 nan 0.000 0.467 551 S N 0.829 116.474 115.700 -0.091 0.000 2.603 551 S HA 0.007 4.481 4.470 0.006 0.000 0.220 551 S C 0.739 175.325 174.600 -0.024 0.000 0.967 551 S CA 0.134 58.309 58.200 -0.042 0.000 0.920 551 S CB 0.195 63.370 63.200 -0.042 0.000 0.773 551 S HN 0.300 nan 8.310 nan 0.000 0.529 552 S N 2.631 118.332 115.700 0.002 0.000 2.558 552 S HA 0.079 4.553 4.470 0.006 0.000 0.288 552 S C -1.711 172.875 174.600 -0.023 0.000 1.318 552 S CA -1.090 57.132 58.200 0.037 0.000 1.056 552 S CB 0.718 64.023 63.200 0.174 0.000 0.853 552 S HN 0.044 nan 8.310 nan 0.000 0.505 553 P HA 0.059 nan 4.420 nan 0.000 0.223 553 P C 0.694 177.845 177.300 -0.249 0.000 1.151 553 P CA 0.936 63.880 63.100 -0.260 0.000 0.787 553 P CB -0.014 31.435 31.700 -0.417 0.000 0.788 554 F N -0.113 119.824 119.950 -0.021 0.000 2.186 554 F HA -0.142 4.389 4.527 0.007 0.000 0.299 554 F C 2.312 178.088 175.800 -0.040 0.000 1.090 554 F CA 1.051 59.028 58.000 -0.039 0.000 1.307 554 F CB -1.363 37.608 39.000 -0.048 0.000 1.019 554 F HN -0.194 nan 8.300 nan 0.000 0.489 555 V N -1.659 118.359 119.914 0.174 0.000 2.667 555 V HA -0.157 3.967 4.120 0.006 0.000 0.252 555 V C 1.720 177.860 176.094 0.077 0.000 1.065 555 V CA 1.325 63.701 62.300 0.128 0.000 1.083 555 V CB -0.809 31.136 31.823 0.202 0.000 0.692 555 V HN 0.344 nan 8.190 nan 0.000 0.468 556 E N 0.432 120.660 120.200 0.046 0.000 2.082 556 E HA -0.299 4.055 4.350 0.006 0.000 0.215 556 E C 2.468 179.083 176.600 0.027 0.000 1.048 556 E CA 2.259 58.673 56.400 0.023 0.000 0.869 556 E CB -0.324 29.368 29.700 -0.013 0.000 0.773 556 E HN 0.415 nan 8.360 nan 0.000 0.466 557 R N 0.189 120.696 120.500 0.011 0.000 2.092 557 R HA -0.081 4.263 4.340 0.006 0.000 0.231 557 R C 2.361 178.682 176.300 0.034 0.000 1.119 557 R CA 0.699 56.807 56.100 0.013 0.000 0.970 557 R CB -0.565 29.731 30.300 -0.007 0.000 0.864 557 R HN 0.229 nan 8.270 nan 0.000 0.440 558 L N 0.723 121.947 121.223 0.002 0.000 1.994 558 L HA -0.169 4.175 4.340 0.006 0.000 0.208 558 L C 2.501 179.466 176.870 0.158 0.000 1.071 558 L CA 1.587 56.437 54.840 0.016 0.000 0.745 558 L CB -1.313 40.661 42.059 -0.140 0.000 0.892 558 L HN 0.189 nan 8.230 nan 0.000 0.431 559 L N -0.406 120.887 121.223 0.116 0.000 2.012 559 L HA -0.270 4.074 4.340 0.006 0.000 0.210 559 L C 2.638 179.559 176.870 0.084 0.000 1.073 559 L CA 1.460 56.369 54.840 0.116 0.000 0.748 559 L CB -0.588 41.538 42.059 0.112 0.000 0.891 559 L HN 0.323 nan 8.230 nan 0.000 0.431 560 K N 0.578 121.018 120.400 0.067 0.000 2.147 560 K HA -0.191 4.133 4.320 0.006 0.000 0.205 560 K C 1.487 178.112 176.600 0.043 0.000 1.049 560 K CA 1.316 57.630 56.287 0.045 0.000 0.936 560 K CB 0.155 32.675 32.500 0.033 0.000 0.722 560 K HN -0.035 nan 8.250 nan 0.000 0.446 561 K N -0.475 119.973 120.400 0.079 0.000 2.504 561 K HA 0.109 4.433 4.320 0.006 0.000 0.199 561 K C 0.181 176.753 176.600 -0.046 0.000 1.028 561 K CA 0.569 56.896 56.287 0.068 0.000 1.164 561 K CB 0.501 33.109 32.500 0.181 0.000 0.877 561 K HN 0.388 nan 8.250 nan 0.000 0.508 562 G N 0.264 109.048 108.800 -0.026 0.000 2.198 562 G HA2 -0.323 3.641 3.960 0.006 0.000 0.260 562 G HA3 -0.323 3.641 3.960 0.006 0.000 0.260 562 G C -0.329 174.463 174.900 -0.180 0.000 1.025 562 G CA 0.082 45.125 45.100 -0.095 0.000 0.769 562 G HN 0.313 nan 8.290 nan 0.000 0.507 563 Y N -0.258 120.061 120.300 0.033 0.000 2.326 563 Y HA 0.576 5.130 4.550 0.006 0.000 0.324 563 Y C 0.920 176.871 175.900 0.084 0.000 1.291 563 Y CA -0.347 57.792 58.100 0.066 0.000 1.348 563 Y CB 0.869 39.373 38.460 0.072 0.000 1.294 563 Y HN 0.226 nan 8.280 nan 0.000 0.525 564 E N 0.778 121.156 120.200 0.297 0.000 2.183 564 E HA 0.594 4.948 4.350 0.006 0.000 0.271 564 E C -1.868 174.994 176.600 0.437 0.000 0.919 564 E CA -0.663 55.891 56.400 0.257 0.000 0.781 564 E CB 1.412 31.159 29.700 0.078 0.000 1.140 564 E HN 0.405 nan 8.360 nan 0.000 0.402 565 V N 5.417 125.476 119.914 0.242 0.000 2.540 565 V HA 0.370 4.493 4.120 0.006 0.000 0.302 565 V C 0.094 176.080 176.094 -0.179 0.000 1.035 565 V CA -0.773 61.615 62.300 0.147 0.000 0.873 565 V CB 1.530 33.434 31.823 0.136 0.000 0.992 565 V HN 0.683 nan 8.190 nan 0.000 0.428 566 I N 4.330 124.850 120.570 -0.083 0.000 2.474 566 I HA 0.285 4.459 4.170 0.006 0.000 0.287 566 I C -0.741 175.307 176.117 -0.114 0.000 1.048 566 I CA -0.123 61.067 61.300 -0.183 0.000 1.383 566 I CB 0.585 38.460 38.000 -0.208 0.000 1.412 566 I HN 0.557 nan 8.210 nan 0.000 0.531 567 Y N 6.367 126.733 120.300 0.110 0.000 2.385 567 Y HA 0.435 4.989 4.550 0.007 0.000 0.341 567 Y C -0.159 175.786 175.900 0.075 0.000 0.965 567 Y CA -1.004 57.160 58.100 0.106 0.000 1.180 567 Y CB 0.843 39.381 38.460 0.130 0.000 1.139 567 Y HN 0.289 nan 8.280 nan 0.000 0.502 568 L N 4.248 125.584 121.223 0.190 0.000 2.255 568 L HA 0.259 4.603 4.340 0.006 0.000 0.289 568 L C 0.896 177.850 176.870 0.141 0.000 1.046 568 L CA -0.176 54.722 54.840 0.095 0.000 0.816 568 L CB 1.062 43.103 42.059 -0.030 0.000 1.197 568 L HN 0.788 nan 8.230 nan 0.000 0.427 569 T N -2.577 112.073 114.554 0.160 0.000 2.969 569 T HA 0.183 4.537 4.350 0.006 0.000 0.250 569 T C 0.625 175.387 174.700 0.102 0.000 1.021 569 T CA -0.333 61.843 62.100 0.126 0.000 1.003 569 T CB 0.427 69.374 68.868 0.131 0.000 1.040 569 T HN 0.278 nan 8.240 nan 0.000 0.492 570 E N 2.413 122.681 120.200 0.115 0.000 2.319 570 E HA 0.342 4.696 4.350 0.006 0.000 0.268 570 E C -1.947 174.707 176.600 0.089 0.000 1.050 570 E CA -2.934 53.518 56.400 0.086 0.000 0.878 570 E CB 1.207 30.955 29.700 0.081 0.000 1.066 570 E HN 0.083 nan 8.360 nan 0.000 0.406 571 P HA -0.071 nan 4.420 nan 0.000 0.222 571 P C 1.394 178.787 177.300 0.156 0.000 1.153 571 P CA 0.373 63.535 63.100 0.103 0.000 0.798 571 P CB 0.332 32.068 31.700 0.060 0.000 0.796 572 V N 0.231 120.206 119.914 0.102 0.000 2.515 572 V HA -0.209 3.915 4.120 0.006 0.000 0.250 572 V C 1.577 177.768 176.094 0.161 0.000 1.058 572 V CA 2.082 64.449 62.300 0.112 0.000 1.064 572 V CB -1.052 30.797 31.823 0.044 0.000 0.675 572 V HN -0.033 nan 8.190 nan 0.000 0.461 573 D N 0.172 120.648 120.400 0.126 0.000 2.126 573 D HA -0.257 4.386 4.640 0.006 0.000 0.190 573 D C 2.117 178.366 176.300 -0.084 0.000 1.001 573 D CA 2.102 56.145 54.000 0.072 0.000 0.841 573 D CB -0.223 40.618 40.800 0.068 0.000 0.949 573 D HN 0.656 nan 8.370 nan 0.000 0.446 574 E N -1.231 118.920 120.200 -0.081 0.000 2.204 574 E HA -0.158 4.196 4.350 0.006 0.000 0.194 574 E C 1.615 178.015 176.600 -0.334 0.000 0.989 574 E CA 0.605 56.844 56.400 -0.267 0.000 0.824 574 E CB 0.005 29.569 29.700 -0.227 0.000 0.756 574 E HN 0.424 nan 8.360 nan 0.000 0.477 575 Y N -1.162 119.071 120.300 -0.111 0.000 2.420 575 Y HA -0.118 4.436 4.550 0.006 0.000 0.292 575 Y C 2.421 178.259 175.900 -0.102 0.000 1.119 575 Y CA 0.422 58.470 58.100 -0.087 0.000 1.229 575 Y CB -0.297 38.135 38.460 -0.047 0.000 1.026 575 Y HN 0.235 nan 8.280 nan 0.000 0.554 576 C N 0.258 119.575 119.300 0.029 0.000 2.491 576 C HA -0.161 4.303 4.460 0.006 0.000 0.283 576 C C 2.615 177.504 174.990 -0.168 0.000 1.238 576 C CA 0.932 59.935 59.018 -0.025 0.000 1.735 576 C CB -1.189 26.572 27.740 0.034 0.000 2.080 576 C HN 0.478 nan 8.230 nan 0.000 0.463 577 I N 0.679 121.021 120.570 -0.380 0.000 2.315 577 I HA -0.220 3.954 4.170 0.006 0.000 0.251 577 I C 2.482 178.296 176.117 -0.506 0.000 1.125 577 I CA 1.656 62.512 61.300 -0.740 0.000 1.392 577 I CB -1.676 35.567 38.000 -1.261 0.000 1.065 577 I HN 0.604 nan 8.210 nan 0.000 0.424 578 Q N -0.050 119.550 119.800 -0.333 0.000 2.369 578 Q HA 0.005 4.349 4.340 0.006 0.000 0.206 578 Q C 1.856 177.801 176.000 -0.092 0.000 0.963 578 Q CA 1.082 56.765 55.803 -0.199 0.000 0.894 578 Q CB 0.102 28.709 28.738 -0.218 0.000 0.965 578 Q HN 0.525 nan 8.270 nan 0.000 0.475 579 A N -0.274 122.503 122.820 -0.072 0.000 2.345 579 A HA 0.177 4.501 4.320 0.006 0.000 0.225 579 A C -0.026 177.566 177.584 0.013 0.000 1.243 579 A CA -0.119 51.912 52.037 -0.010 0.000 0.875 579 A CB 0.454 19.462 19.000 0.013 0.000 0.929 579 A HN 0.217 nan 8.150 nan 0.000 0.502 580 L N 0.476 121.695 121.223 -0.006 0.000 2.345 580 L HA 0.490 4.834 4.340 0.006 0.000 0.274 580 L C -2.045 174.939 176.870 0.190 0.000 0.999 580 L CA -1.940 52.958 54.840 0.096 0.000 0.849 580 L CB 1.688 43.799 42.059 0.086 0.000 1.220 580 L HN -0.035 nan 8.230 nan 0.000 0.422 581 P HA 0.050 nan 4.420 nan 0.000 0.208 581 P C -0.136 177.279 177.300 0.192 0.000 1.203 581 P CA 1.311 64.501 63.100 0.151 0.000 0.920 581 P CB 0.192 31.949 31.700 0.095 0.000 0.769 582 E N -0.897 119.392 120.200 0.148 0.000 2.299 582 E HA 0.604 4.958 4.350 0.006 0.000 0.265 582 E C -1.628 175.063 176.600 0.152 0.000 0.911 582 E CA -0.864 55.582 56.400 0.078 0.000 0.789 582 E CB 0.940 30.645 29.700 0.009 0.000 1.246 582 E HN 0.119 nan 8.360 nan 0.000 0.427 583 F N 1.882 121.746 119.950 -0.143 0.000 2.553 583 F HA 0.483 5.014 4.527 0.007 0.000 0.335 583 F C -0.118 175.617 175.800 -0.108 0.000 1.148 583 F CA -0.759 57.187 58.000 -0.091 0.000 0.963 583 F CB 1.587 40.532 39.000 -0.092 0.000 1.217 583 F HN 0.693 nan 8.300 nan 0.000 0.441 584 D N 4.754 124.797 120.400 -0.594 0.000 2.716 584 D HA -0.158 4.486 4.640 0.006 0.000 0.239 584 D C 1.092 177.259 176.300 -0.222 0.000 1.125 584 D CA 1.777 55.495 54.000 -0.470 0.000 0.681 584 D CB -1.032 39.406 40.800 -0.603 0.000 1.070 584 D HN 1.396 nan 8.370 nan 0.000 0.432 585 G N -0.408 108.297 108.800 -0.157 0.000 2.175 585 G HA2 -0.346 3.618 3.960 0.006 0.000 0.265 585 G HA3 -0.346 3.618 3.960 0.006 0.000 0.265 585 G C 0.223 175.070 174.900 -0.089 0.000 0.979 585 G CA 0.842 45.883 45.100 -0.098 0.000 0.663 585 G HN 0.466 nan 8.290 nan 0.000 0.533 586 K N 0.434 120.767 120.400 -0.112 0.000 2.185 586 K HA 0.748 5.072 4.320 0.006 0.000 0.269 586 K C 0.485 176.963 176.600 -0.204 0.000 0.987 586 K CA -0.011 56.193 56.287 -0.138 0.000 0.865 586 K CB 1.376 33.798 32.500 -0.130 0.000 1.090 586 K HN 0.617 nan 8.250 nan 0.000 0.450 587 R N 2.602 122.999 120.500 -0.172 0.000 2.404 587 R HA 0.469 4.813 4.340 0.006 0.000 0.291 587 R C -0.217 175.954 176.300 -0.214 0.000 1.025 587 R CA -0.365 55.654 56.100 -0.135 0.000 0.991 587 R CB -0.116 30.161 30.300 -0.037 0.000 1.053 587 R HN 0.472 nan 8.270 nan 0.000 0.479 588 F N 0.481 120.437 119.950 0.009 0.000 2.410 588 F HA 0.406 4.936 4.527 0.005 0.000 0.334 588 F C 0.933 176.792 175.800 0.099 0.000 1.134 588 F CA 0.596 58.632 58.000 0.060 0.000 1.227 588 F CB 1.782 40.830 39.000 0.080 0.000 1.194 588 F HN 0.582 nan 8.300 nan 0.000 0.571 589 Q N 2.384 122.372 119.800 0.314 0.000 2.263 589 Q HA 0.213 4.557 4.340 0.006 0.000 0.266 589 Q C -1.236 174.535 176.000 -0.381 0.000 1.002 589 Q CA -0.656 55.178 55.803 0.052 0.000 0.790 589 Q CB 1.154 29.897 28.738 0.009 0.000 1.272 589 Q HN 0.500 nan 8.270 nan 0.000 0.435 590 N N 3.795 122.094 118.700 -0.669 0.000 2.406 590 N HA 0.013 4.757 4.740 0.006 0.000 0.265 590 N C 1.101 176.271 175.510 -0.567 0.000 1.203 590 N CA 0.450 52.817 53.050 -1.138 0.000 0.945 590 N CB 1.139 39.237 38.487 -0.648 0.000 1.165 590 N HN 0.654 nan 8.380 nan 0.000 0.485 591 V N 2.869 122.490 119.914 -0.489 0.000 2.469 591 V HA -0.180 3.944 4.120 0.006 0.000 0.251 591 V C 1.879 177.704 176.094 -0.448 0.000 1.064 591 V CA 1.997 64.124 62.300 -0.289 0.000 1.066 591 V CB -1.168 30.566 31.823 -0.148 0.000 0.667 591 V HN 0.587 nan 8.190 nan 0.000 0.461 592 A N -0.282 122.102 122.820 -0.727 0.000 2.239 592 A HA 0.148 4.471 4.320 0.006 0.000 0.209 592 A C 1.218 178.354 177.584 -0.746 0.000 1.171 592 A CA 0.620 51.847 52.037 -1.350 0.000 0.768 592 A CB -0.329 18.018 19.000 -1.087 0.000 0.790 592 A HN 0.712 nan 8.150 nan 0.000 0.478 593 K N -0.242 119.903 120.400 -0.425 0.000 2.313 593 K HA 0.460 4.783 4.320 0.006 0.000 0.235 593 K C -0.367 176.152 176.600 -0.135 0.000 1.035 593 K CA -0.707 55.443 56.287 -0.229 0.000 0.868 593 K CB 1.262 33.653 32.500 -0.181 0.000 1.232 593 K HN 0.305 nan 8.250 nan 0.000 0.459 594 E N 0.000 120.156 120.200 -0.074 0.000 2.725 594 E HA 0.000 4.354 4.350 0.006 0.000 0.291 594 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 594 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 594 E HN 0.000 nan 8.360 nan 0.000 0.440