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 2j28_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 E N 1.603 121.803 120.200 -0.000 0.000 2.062 2 E HA 0.461 4.811 4.350 0.000 0.000 0.196 2 E C 0.312 176.912 176.600 -0.000 0.000 0.949 2 E CA 0.314 56.714 56.400 -0.001 0.000 0.889 2 E CB 0.517 30.217 29.700 -0.000 0.000 0.928 2 E HN 0.572 nan 8.360 nan 0.000 0.476 3 L N 1.294 122.517 121.223 0.001 0.000 3.487 3 L HA -0.197 4.143 4.340 0.000 0.000 0.450 3 L C 1.045 177.915 176.870 -0.000 0.000 1.290 3 L CA -0.432 54.409 54.840 0.001 0.000 0.874 3 L CB -1.768 40.293 42.059 0.003 0.000 1.804 3 L HN 0.194 nan 8.230 nan 0.000 0.831 4 V N 0.593 120.506 119.914 -0.001 0.000 2.221 4 V HA -0.146 3.974 4.120 0.000 0.000 0.240 4 V C 1.733 177.825 176.094 -0.003 0.000 1.041 4 V CA 1.915 64.214 62.300 -0.002 0.000 0.991 4 V CB 0.107 31.929 31.823 -0.002 0.000 0.634 4 V HN 0.431 nan 8.190 nan 0.000 0.450 5 L N -0.015 121.206 121.223 -0.004 0.000 2.469 5 L HA 0.370 4.711 4.340 0.000 0.000 0.172 5 L C 0.819 177.685 176.870 -0.006 0.000 1.042 5 L CA 0.807 55.643 54.840 -0.006 0.000 0.992 5 L CB -0.865 41.191 42.059 -0.006 0.000 1.556 5 L HN 0.486 nan 8.230 nan 0.000 0.497 6 K N -2.439 117.955 120.400 -0.010 0.000 1.710 6 K HA 0.286 4.606 4.320 0.000 0.000 0.264 6 K C -1.353 175.236 176.600 -0.018 0.000 0.680 6 K CA -0.293 55.987 56.287 -0.012 0.000 0.412 6 K CB 0.949 33.441 32.500 -0.013 0.000 2.242 6 K HN 0.758 nan 8.250 nan 0.000 0.759 7 D N 0.406 120.791 120.400 -0.026 0.000 3.118 7 D HA 0.446 5.086 4.640 0.000 0.000 0.259 7 D C -1.053 175.220 176.300 -0.045 0.000 1.292 7 D CA 0.128 54.106 54.000 -0.037 0.000 0.784 7 D CB 1.226 41.999 40.800 -0.044 0.000 1.413 7 D HN 0.665 nan 8.370 nan 0.000 0.583 8 A N 0.701 123.499 122.820 -0.036 0.000 4.928 8 A HA 0.379 4.700 4.320 0.000 0.000 0.242 8 A C 0.185 177.752 177.584 -0.028 0.000 0.976 8 A CA -0.291 51.723 52.037 -0.037 0.000 0.612 8 A CB 0.386 19.366 19.000 -0.033 0.000 1.867 8 A HN 0.035 nan 8.150 nan 0.000 0.907 9 Q N -0.350 119.436 119.800 -0.023 0.000 2.339 9 Q HA 0.363 4.703 4.340 0.000 0.000 0.205 9 Q C 0.801 176.792 176.000 -0.014 0.000 0.925 9 Q CA 1.653 57.445 55.803 -0.018 0.000 0.898 9 Q CB 0.131 28.859 28.738 -0.016 0.000 1.013 9 Q HN 0.529 nan 8.270 nan 0.000 0.504 10 S N 0.172 115.864 115.700 -0.013 0.000 2.835 10 S HA 0.599 5.070 4.470 0.000 0.000 0.194 10 S C 0.495 175.089 174.600 -0.010 0.000 1.364 10 S CA -0.136 58.058 58.200 -0.010 0.000 1.167 10 S CB -0.150 63.045 63.200 -0.008 0.000 1.223 10 S HN 0.487 nan 8.310 nan 0.000 0.512 11 A N 2.437 125.250 122.820 -0.011 0.000 2.263 11 A HA 0.265 4.585 4.320 0.000 0.000 0.205 11 A C 0.728 178.308 177.584 -0.008 0.000 1.226 11 A CA 0.256 52.287 52.037 -0.010 0.000 0.810 11 A CB -0.474 18.519 19.000 -0.012 0.000 0.784 11 A HN 0.713 nan 8.150 nan 0.000 0.486 12 L N -1.972 119.247 121.223 -0.007 0.000 2.600 12 L HA 0.412 4.753 4.340 0.000 0.000 0.221 12 L C 0.789 177.657 176.870 -0.004 0.000 1.197 12 L CA -0.595 54.241 54.840 -0.005 0.000 0.838 12 L CB -0.333 41.723 42.059 -0.005 0.000 1.474 12 L HN 0.214 nan 8.230 nan 0.000 0.514 13 T N -0.734 113.818 114.554 -0.004 0.000 0.542 13 T HA -0.052 4.299 4.350 0.000 0.000 0.774 13 T C -0.614 174.084 174.700 -0.002 0.000 0.992 13 T CA 0.033 62.131 62.100 -0.003 0.000 4.076 13 T CB -0.382 68.485 68.868 -0.002 0.000 2.303 13 T HN 0.461 nan 8.240 nan 0.000 0.398 14 V N 2.258 122.171 119.914 -0.002 0.000 3.165 14 V HA 0.828 4.948 4.120 0.000 0.000 0.309 14 V C 0.419 176.512 176.094 -0.001 0.000 1.267 14 V CA -0.714 61.585 62.300 -0.002 0.000 1.067 14 V CB 2.547 34.367 31.823 -0.004 0.000 1.082 14 V HN 0.910 nan 8.190 nan 0.000 0.451 15 S N -0.689 115.011 115.700 -0.001 0.000 2.900 15 S HA 0.140 4.610 4.470 0.000 0.000 0.253 15 S C 0.236 174.835 174.600 -0.003 0.000 1.029 15 S CA -0.500 57.700 58.200 -0.000 0.000 1.096 15 S CB -0.029 63.173 63.200 0.004 0.000 1.067 15 S HN 0.918 nan 8.310 nan 0.000 0.610 16 E N 1.692 121.889 120.200 -0.005 0.000 2.568 16 E HA 0.197 4.548 4.350 0.000 0.000 0.262 16 E C 0.352 176.943 176.600 -0.015 0.000 0.961 16 E CA 0.577 56.972 56.400 -0.009 0.000 0.945 16 E CB 0.387 30.080 29.700 -0.011 0.000 0.924 16 E HN 0.161 nan 8.360 nan 0.000 0.467 17 T N 0.876 115.419 114.554 -0.018 0.000 2.598 17 T HA 0.158 4.508 4.350 0.000 0.000 0.229 17 T C -0.600 174.085 174.700 -0.026 0.000 2.098 17 T CA 1.404 63.486 62.100 -0.029 0.000 0.918 17 T CB -0.449 68.409 68.868 -0.017 0.000 2.316 17 T HN 1.524 nan 8.240 nan 0.000 0.352 18 T N 0.041 114.591 114.554 -0.007 0.000 0.541 18 T HA -0.183 4.167 4.350 0.000 0.000 0.774 18 T C 0.068 174.787 174.700 0.033 0.000 0.992 18 T CA 1.189 63.310 62.100 0.035 0.000 4.077 18 T CB -1.634 67.260 68.868 0.044 0.000 2.303 18 T HN 1.040 nan 8.240 nan 0.000 0.398 19 F N 1.783 121.729 119.950 -0.005 0.000 2.639 19 F HA 0.477 5.004 4.527 0.001 0.000 0.302 19 F C 1.829 177.626 175.800 -0.005 0.000 1.097 19 F CA -0.123 57.876 58.000 -0.003 0.000 1.294 19 F CB -0.086 38.913 39.000 -0.002 0.000 1.027 19 F HN 1.013 nan 8.300 nan 0.000 0.550 20 G N 2.584 111.490 108.800 0.176 0.000 2.272 20 G HA2 0.003 3.963 3.960 0.000 0.000 0.274 20 G HA3 0.003 3.963 3.960 0.000 0.000 0.274 20 G C 0.439 175.404 174.900 0.108 0.000 1.136 20 G CA -0.317 44.849 45.100 0.110 0.000 1.098 20 G HN 0.182 nan 8.290 nan 0.000 0.425 21 R N 1.750 122.335 120.500 0.142 0.000 2.734 21 R HA 0.004 4.344 4.340 0.000 0.000 0.266 21 R C 1.688 178.043 176.300 0.092 0.000 1.044 21 R CA 0.190 56.370 56.100 0.133 0.000 1.128 21 R CB 0.618 31.012 30.300 0.156 0.000 1.010 21 R HN 0.818 nan 8.270 nan 0.000 0.461 22 D N 1.899 122.359 120.400 0.100 0.000 2.158 22 D HA -0.226 4.414 4.640 0.000 0.000 0.197 22 D C 0.639 177.030 176.300 0.151 0.000 0.995 22 D CA 1.446 55.507 54.000 0.101 0.000 0.846 22 D CB -0.098 40.761 40.800 0.098 0.000 0.941 22 D HN 0.195 nan 8.370 nan 0.000 0.456 23 F N 0.922 120.884 119.950 0.019 0.000 2.541 23 F HA 0.316 4.844 4.527 0.000 0.000 0.331 23 F C 0.194 176.002 175.800 0.014 0.000 1.057 23 F CA -1.465 56.542 58.000 0.013 0.000 0.975 23 F CB 1.254 40.260 39.000 0.011 0.000 1.246 23 F HN -0.310 nan 8.300 nan 0.000 0.484 24 N N 3.040 121.124 118.700 -1.026 0.000 2.605 24 N HA -0.035 4.705 4.740 0.000 0.000 0.282 24 N C 0.554 175.935 175.510 -0.214 0.000 1.206 24 N CA -0.068 52.633 53.050 -0.582 0.000 1.074 24 N CB 0.227 38.302 38.487 -0.687 0.000 1.434 24 N HN 0.613 nan 8.380 nan 0.000 0.506 25 E N 3.263 123.463 120.200 0.001 0.000 2.034 25 E HA 0.150 4.500 4.350 0.000 0.000 0.192 25 E C 0.233 176.853 176.600 0.034 0.000 0.963 25 E CA 0.371 56.829 56.400 0.097 0.000 0.831 25 E CB -0.446 29.325 29.700 0.118 0.000 0.801 25 E HN 0.491 nan 8.360 nan 0.000 0.463 26 A N 0.931 123.755 122.820 0.006 0.000 2.632 26 A HA -0.044 4.277 4.320 0.000 0.000 0.229 26 A C 0.146 177.726 177.584 -0.007 0.000 1.047 26 A CA 0.173 52.202 52.037 -0.014 0.000 0.754 26 A CB -0.272 18.706 19.000 -0.037 0.000 0.969 26 A HN 0.440 nan 8.150 nan 0.000 0.509 27 L N 3.947 125.171 121.223 0.002 0.000 2.451 27 L HA 0.155 4.496 4.340 0.000 0.000 0.272 27 L C 1.240 178.126 176.870 0.026 0.000 1.258 27 L CA 0.649 55.506 54.840 0.029 0.000 1.132 27 L CB 0.057 42.135 42.059 0.032 0.000 1.361 27 L HN 0.604 nan 8.230 nan 0.000 0.438 28 V N 3.275 123.198 119.914 0.015 0.000 3.141 28 V HA -0.193 3.928 4.120 0.000 0.000 0.265 28 V C 2.208 178.337 176.094 0.059 0.000 1.126 28 V CA 1.267 63.566 62.300 -0.002 0.000 1.141 28 V CB -0.628 31.167 31.823 -0.045 0.000 0.743 28 V HN 1.007 nan 8.190 nan 0.000 0.492 29 H N 0.454 119.502 119.070 -0.036 0.000 2.353 29 H HA -0.166 4.390 4.556 0.000 0.000 0.298 29 H C 2.160 177.483 175.328 -0.008 0.000 1.103 29 H CA 2.505 58.539 56.048 -0.023 0.000 1.293 29 H CB -0.157 29.596 29.762 -0.015 0.000 1.372 29 H HN 0.557 nan 8.280 nan 0.000 0.501 30 Q N -0.345 119.424 119.800 -0.052 0.000 1.891 30 Q HA -0.147 4.193 4.340 0.000 0.000 0.214 30 Q C 2.496 178.485 176.000 -0.018 0.000 0.995 30 Q CA 2.149 57.889 55.803 -0.105 0.000 0.866 30 Q CB -0.486 28.223 28.738 -0.049 0.000 0.931 30 Q HN 0.329 nan 8.270 nan 0.000 0.422 31 V N 0.694 120.628 119.914 0.033 0.000 2.277 31 V HA -0.331 3.790 4.120 0.000 0.000 0.255 31 V C 2.402 178.553 176.094 0.096 0.000 1.074 31 V CA 2.041 64.400 62.300 0.098 0.000 1.058 31 V CB -0.876 30.988 31.823 0.069 0.000 0.656 31 V HN 0.223 nan 8.190 nan 0.000 0.449 32 V N -0.900 119.039 119.914 0.043 0.000 2.261 32 V HA -0.205 3.916 4.120 0.000 0.000 0.246 32 V C 2.371 178.517 176.094 0.086 0.000 1.047 32 V CA 2.155 64.473 62.300 0.029 0.000 1.015 32 V CB -0.426 31.424 31.823 0.044 0.000 0.642 32 V HN 0.448 nan 8.190 nan 0.000 0.446 33 V N 0.031 119.989 119.914 0.072 0.000 2.809 33 V HA 0.018 4.138 4.120 0.000 0.000 0.256 33 V C 2.095 178.213 176.094 0.040 0.000 1.080 33 V CA 1.674 63.999 62.300 0.042 0.000 1.102 33 V CB -0.021 31.729 31.823 -0.122 0.000 0.705 33 V HN 0.505 nan 8.190 nan 0.000 0.475 34 A N -1.857 120.992 122.820 0.049 0.000 2.337 34 A HA 0.218 4.539 4.320 0.000 0.000 0.227 34 A C 1.175 178.839 177.584 0.134 0.000 1.259 34 A CA -0.224 51.849 52.037 0.061 0.000 0.870 34 A CB -0.423 18.596 19.000 0.032 0.000 0.927 34 A HN 0.602 nan 8.150 nan 0.000 0.497 35 Y N 0.545 120.855 120.300 0.017 0.000 2.928 35 Y HA 0.124 4.674 4.550 0.000 0.000 0.246 35 Y C 2.009 177.913 175.900 0.008 0.000 0.770 35 Y CA 0.728 58.843 58.100 0.024 0.000 1.012 35 Y CB -0.578 37.899 38.460 0.029 0.000 1.093 35 Y HN 0.182 nan 8.280 nan 0.000 0.645 36 A N 0.790 123.500 122.820 -0.183 0.000 2.150 36 A HA 0.275 4.596 4.320 0.000 0.000 0.220 36 A C 1.862 179.407 177.584 -0.065 0.000 1.356 36 A CA 0.766 52.665 52.037 -0.230 0.000 1.145 36 A CB -1.876 17.003 19.000 -0.202 0.000 0.826 36 A HN 0.694 nan 8.150 nan 0.000 0.524 37 A N -0.283 122.526 122.820 -0.018 0.000 2.042 37 A HA -0.046 4.275 4.320 0.000 0.000 0.222 37 A C 2.098 179.685 177.584 0.005 0.000 1.167 37 A CA 1.720 53.762 52.037 0.009 0.000 0.649 37 A CB -0.762 18.248 19.000 0.015 0.000 0.809 37 A HN 0.926 nan 8.150 nan 0.000 0.457 38 G N -1.498 107.284 108.800 -0.030 0.000 2.956 38 G HA2 0.263 4.223 3.960 0.000 0.000 0.207 38 G HA3 0.263 4.223 3.960 0.000 0.000 0.207 38 G C 1.304 176.183 174.900 -0.035 0.000 1.162 38 G CA 1.018 46.100 45.100 -0.030 0.000 0.796 38 G HN 0.709 nan 8.290 nan 0.000 0.527 39 A N 1.865 124.667 122.820 -0.031 0.000 1.828 39 A HA -0.031 4.289 4.320 0.000 0.000 0.215 39 A C 2.462 180.041 177.584 -0.009 0.000 1.203 39 A CA 1.783 53.805 52.037 -0.025 0.000 0.614 39 A CB -0.436 18.555 19.000 -0.015 0.000 0.844 39 A HN 0.344 nan 8.150 nan 0.000 0.445 40 R N 0.295 120.802 120.500 0.011 0.000 2.171 40 R HA -0.154 4.186 4.340 0.000 0.000 0.232 40 R C 1.444 177.746 176.300 0.002 0.000 1.116 40 R CA 1.735 57.848 56.100 0.022 0.000 0.901 40 R CB -1.214 29.120 30.300 0.057 0.000 0.850 40 R HN 0.896 nan 8.270 nan 0.000 0.431 41 Q N -1.352 118.448 119.800 0.000 0.000 1.233 41 Q HA -0.236 4.104 4.340 0.000 0.000 0.411 41 Q C 0.220 176.157 176.000 -0.103 0.000 1.001 41 Q CA 0.879 56.638 55.803 -0.074 0.000 0.547 41 Q CB -1.701 26.999 28.738 -0.064 0.000 4.952 41 Q HN 0.528 nan 8.270 nan 0.000 0.552 42 G N 0.810 109.541 108.800 -0.115 0.000 2.230 42 G HA2 0.273 4.233 3.960 0.000 0.000 0.282 42 G HA3 0.273 4.233 3.960 0.000 0.000 0.282 42 G C 0.415 175.281 174.900 -0.056 0.000 0.999 42 G CA 0.685 45.728 45.100 -0.095 0.000 1.326 42 G HN 0.967 nan 8.290 nan 0.000 0.397 43 T N -0.609 113.917 114.554 -0.046 0.000 3.918 43 T HA -0.003 4.348 4.350 0.000 0.000 0.319 43 T C 0.892 175.587 174.700 -0.009 0.000 0.905 43 T CA -0.414 61.673 62.100 -0.022 0.000 1.206 43 T CB -0.026 68.833 68.868 -0.015 0.000 1.044 43 T HN 0.772 nan 8.240 nan 0.000 0.499 44 R N 2.901 123.401 120.500 0.001 0.000 2.494 44 R HA 0.594 4.934 4.340 0.000 0.000 0.291 44 R C 1.442 177.751 176.300 0.014 0.000 0.953 44 R CA 0.317 56.427 56.100 0.017 0.000 1.098 44 R CB 0.127 30.451 30.300 0.040 0.000 0.911 44 R HN 0.367 nan 8.270 nan 0.000 0.407 45 A N 3.270 126.099 122.820 0.015 0.000 1.862 45 A HA -0.326 3.994 4.320 0.000 0.000 0.217 45 A C 0.831 178.425 177.584 0.018 0.000 1.251 45 A CA 1.964 54.008 52.037 0.013 0.000 0.673 45 A CB -0.645 18.364 19.000 0.015 0.000 0.843 45 A HN 1.018 nan 8.150 nan 0.000 0.458 46 Q N -3.801 116.015 119.800 0.027 0.000 3.240 46 Q HA -0.149 4.191 4.340 0.000 0.000 0.024 46 Q C -0.488 175.527 176.000 0.025 0.000 1.714 46 Q CA 1.707 57.530 55.803 0.033 0.000 0.236 46 Q CB -0.568 28.192 28.738 0.038 0.000 0.682 46 Q HN 0.861 nan 8.270 nan 0.000 0.322 47 K N 0.540 120.956 120.400 0.026 0.000 2.744 47 K HA 0.243 4.563 4.320 0.000 0.000 0.165 47 K C -1.054 175.553 176.600 0.011 0.000 1.171 47 K CA 0.655 56.951 56.287 0.016 0.000 1.150 47 K CB 0.497 33.005 32.500 0.014 0.000 0.862 47 K HN 0.592 nan 8.250 nan 0.000 0.460 48 T N 3.636 118.203 114.554 0.022 0.000 3.333 48 T HA 0.106 4.456 4.350 0.000 0.000 0.240 48 T C -0.727 173.969 174.700 -0.006 0.000 0.961 48 T CA 0.244 62.353 62.100 0.014 0.000 1.215 48 T CB -0.499 68.404 68.868 0.058 0.000 1.031 48 T HN 0.231 nan 8.240 nan 0.000 0.709 49 R N 0.736 121.220 120.500 -0.027 0.000 3.270 49 R HA 0.362 4.703 4.340 0.000 0.000 0.299 49 R C -0.239 176.036 176.300 -0.042 0.000 1.188 49 R CA -0.776 55.305 56.100 -0.032 0.000 1.090 49 R CB -0.067 30.224 30.300 -0.015 0.000 1.329 49 R HN 0.265 nan 8.270 nan 0.000 0.381 50 A N 2.387 125.170 122.820 -0.062 0.000 2.223 50 A HA -0.076 4.244 4.320 0.000 0.000 0.222 50 A C 1.237 178.788 177.584 -0.056 0.000 1.317 50 A CA 0.796 52.792 52.037 -0.067 0.000 0.985 50 A CB -0.256 18.688 19.000 -0.093 0.000 0.858 50 A HN 0.795 nan 8.150 nan 0.000 0.496 51 E N -1.196 118.980 120.200 -0.041 0.000 2.444 51 E HA -0.016 4.334 4.350 0.000 0.000 0.209 51 E C 1.008 177.593 176.600 -0.024 0.000 0.806 51 E CA 1.088 57.467 56.400 -0.034 0.000 1.240 51 E CB -0.881 28.800 29.700 -0.031 0.000 1.238 51 E HN 0.609 nan 8.360 nan 0.000 0.591 52 V N -0.279 119.624 119.914 -0.018 0.000 3.563 52 V HA 0.249 4.370 4.120 0.000 0.000 0.299 52 V C 1.556 177.645 176.094 -0.007 0.000 1.290 52 V CA 0.928 63.221 62.300 -0.012 0.000 1.201 52 V CB -0.243 31.575 31.823 -0.008 0.000 1.045 52 V HN 0.078 nan 8.190 nan 0.000 0.425 53 T N 1.020 115.570 114.554 -0.007 0.000 3.035 53 T HA 0.347 4.698 4.350 0.000 0.000 0.259 53 T C 1.104 175.805 174.700 0.001 0.000 1.078 53 T CA 1.273 63.373 62.100 0.001 0.000 1.132 53 T CB -0.586 68.287 68.868 0.007 0.000 0.900 53 T HN 1.536 nan 8.240 nan 0.000 0.480 54 G N 0.820 109.617 108.800 -0.006 0.000 3.313 54 G HA2 -0.048 3.912 3.960 0.000 0.000 0.563 54 G HA3 -0.048 3.912 3.960 0.000 0.000 0.563 54 G C -0.108 174.789 174.900 -0.004 0.000 1.037 54 G CA -0.053 45.043 45.100 -0.006 0.000 0.848 54 G HN 0.466 nan 8.290 nan 0.000 0.416 55 S N 0.384 116.077 115.700 -0.011 0.000 4.294 55 S HA 0.922 5.392 4.470 0.000 0.000 0.254 55 S C 1.349 175.937 174.600 -0.020 0.000 1.087 55 S CA 0.478 58.671 58.200 -0.011 0.000 1.452 55 S CB 1.051 64.243 63.200 -0.013 0.000 1.502 55 S HN 1.861 nan 8.310 nan 0.000 0.698 56 G N -0.127 108.656 108.800 -0.029 0.000 3.320 56 G HA2 0.578 4.538 3.960 0.000 0.000 0.180 56 G HA3 0.578 4.538 3.960 0.000 0.000 0.180 56 G C -0.365 174.508 174.900 -0.045 0.000 1.267 56 G CA 0.231 45.311 45.100 -0.033 0.000 0.822 56 G HN 0.484 nan 8.290 nan 0.000 0.681 57 K N -1.533 118.834 120.400 -0.055 0.000 2.743 57 K HA 0.341 4.661 4.320 0.000 0.000 0.293 57 K C -1.083 175.463 176.600 -0.090 0.000 0.874 57 K CA -0.868 55.376 56.287 -0.071 0.000 0.675 57 K CB 0.388 32.852 32.500 -0.060 0.000 1.317 57 K HN 0.039 nan 8.250 nan 0.000 0.354 58 K N 1.345 121.690 120.400 -0.091 0.000 2.585 58 K HA -0.138 4.183 4.320 0.000 0.000 0.271 58 K C -2.157 174.360 176.600 -0.137 0.000 0.994 58 K CA 0.583 56.812 56.287 -0.098 0.000 1.085 58 K CB -0.069 32.392 32.500 -0.065 0.000 0.802 58 K HN 0.262 nan 8.250 nan 0.000 0.476 59 P HA 0.145 nan 4.420 nan 0.000 0.193 59 P C 0.210 177.173 177.300 -0.563 0.000 1.120 59 P CA 0.237 63.087 63.100 -0.417 0.000 0.880 59 P CB 0.049 31.579 31.700 -0.283 0.000 0.728 60 W N 0.277 121.625 121.300 0.080 0.000 1.763 60 W HA 0.500 5.160 4.660 0.000 0.000 0.645 60 W C 0.238 176.776 176.519 0.032 0.000 1.367 60 W CA -0.064 57.316 57.345 0.058 0.000 1.064 60 W CB -0.651 28.851 29.460 0.071 0.000 3.517 60 W HN -0.425 nan 8.180 nan 0.000 0.762 61 R N 0.588 121.296 120.500 0.347 0.000 2.575 61 R HA 0.184 4.524 4.340 0.000 0.000 0.293 61 R C 0.771 177.158 176.300 0.145 0.000 0.983 61 R CA -0.699 55.508 56.100 0.178 0.000 0.887 61 R CB 2.067 32.452 30.300 0.141 0.000 1.184 61 R HN 0.262 nan 8.270 nan 0.000 0.445 62 Q N 1.788 121.644 119.800 0.094 0.000 2.062 62 Q HA -0.167 4.173 4.340 0.000 0.000 0.209 62 Q C 0.340 176.372 176.000 0.053 0.000 0.996 62 Q CA 1.936 57.778 55.803 0.065 0.000 0.859 62 Q CB 0.265 29.028 28.738 0.041 0.000 0.920 62 Q HN 0.277 nan 8.270 nan 0.000 0.415 63 K N -1.740 118.689 120.400 0.048 0.000 2.727 63 K HA 0.426 4.747 4.320 0.000 0.000 0.299 63 K C 0.975 177.601 176.600 0.045 0.000 0.996 63 K CA 0.214 56.522 56.287 0.036 0.000 1.212 63 K CB -0.526 31.991 32.500 0.028 0.000 1.529 63 K HN 0.397 nan 8.250 nan 0.000 0.646 64 G N 0.277 109.098 108.800 0.035 0.000 2.561 64 G HA2 -0.357 3.604 3.960 0.000 0.000 0.289 64 G HA3 -0.357 3.604 3.960 0.000 0.000 0.289 64 G C 0.301 175.219 174.900 0.029 0.000 1.169 64 G CA 0.963 46.086 45.100 0.039 0.000 0.980 64 G HN 0.819 nan 8.290 nan 0.000 0.550 65 T N 0.100 114.681 114.554 0.045 0.000 2.649 65 T HA 0.448 4.798 4.350 0.000 0.000 0.337 65 T C 1.823 176.499 174.700 -0.041 0.000 1.070 65 T CA 1.013 63.123 62.100 0.017 0.000 1.052 65 T CB 0.143 69.047 68.868 0.060 0.000 0.994 65 T HN 2.132 nan 8.240 nan 0.000 0.544 66 G N 0.436 109.179 108.800 -0.095 0.000 2.792 66 G HA2 0.347 4.307 3.960 0.000 0.000 0.147 66 G HA3 0.347 4.307 3.960 0.000 0.000 0.147 66 G C 0.143 174.899 174.900 -0.239 0.000 1.838 66 G CA 0.188 45.203 45.100 -0.142 0.000 0.980 66 G HN 1.093 nan 8.290 nan 0.000 0.436 67 R N -1.933 118.362 120.500 -0.342 0.000 3.541 67 R HA 0.025 4.365 4.340 0.000 0.000 0.594 67 R C 0.029 176.175 176.300 -0.257 0.000 0.241 67 R CA 1.046 56.869 56.100 -0.461 0.000 1.834 67 R CB -1.456 28.202 30.300 -1.070 0.000 0.914 67 R HN 1.274 nan 8.270 nan 0.000 0.604 68 A N 0.504 123.208 122.820 -0.193 0.000 2.355 68 A HA 0.651 4.972 4.320 0.000 0.000 0.324 68 A C -0.497 177.102 177.584 0.025 0.000 1.117 68 A CA -0.679 51.330 52.037 -0.047 0.000 0.785 68 A CB 1.031 20.040 19.000 0.014 0.000 1.254 68 A HN 0.482 nan 8.150 nan 0.000 0.453 69 R N 0.939 121.463 120.500 0.040 0.000 2.478 69 R HA 0.128 4.468 4.340 0.000 0.000 0.281 69 R C 0.348 176.714 176.300 0.111 0.000 0.939 69 R CA 1.218 57.361 56.100 0.071 0.000 1.120 69 R CB -0.130 30.194 30.300 0.039 0.000 0.885 69 R HN 0.875 nan 8.270 nan 0.000 0.415 70 S N 0.673 116.463 115.700 0.150 0.000 2.632 70 S HA 0.831 5.301 4.470 0.000 0.000 0.289 70 S C -0.430 174.134 174.600 -0.060 0.000 1.115 70 S CA -0.506 57.748 58.200 0.090 0.000 0.889 70 S CB 2.694 66.113 63.200 0.364 0.000 1.116 70 S HN 0.734 nan 8.310 nan 0.000 0.486 71 G N -0.030 108.618 108.800 -0.254 0.000 2.734 71 G HA2 0.589 4.549 3.960 0.000 0.000 0.293 71 G HA3 0.589 4.549 3.960 0.000 0.000 0.293 71 G C -0.393 174.297 174.900 -0.351 0.000 1.422 71 G CA 0.095 45.056 45.100 -0.231 0.000 1.177 71 G HN 2.084 nan 8.290 nan 0.000 0.565 72 S N 1.371 116.911 115.700 -0.268 0.000 3.153 72 S HA -0.189 4.281 4.470 0.000 0.000 0.856 72 S C 1.263 175.653 174.600 -0.351 0.000 1.042 72 S CA 0.082 58.135 58.200 -0.245 0.000 1.234 72 S CB -0.414 62.666 63.200 -0.201 0.000 0.879 72 S HN 1.052 nan 8.310 nan 0.000 0.260 73 I N 3.245 123.716 120.570 -0.165 0.000 2.700 73 I HA -0.120 4.050 4.170 0.000 0.000 0.261 73 I C 1.380 177.542 176.117 0.074 0.000 1.219 73 I CA 1.892 63.200 61.300 0.013 0.000 1.463 73 I CB -1.344 36.720 38.000 0.106 0.000 1.092 73 I HN 0.708 nan 8.210 nan 0.000 0.452 74 K N 0.469 120.838 120.400 -0.053 0.000 2.354 74 K HA 0.441 4.761 4.320 0.000 0.000 0.257 74 K C -0.245 176.289 176.600 -0.110 0.000 1.062 74 K CA -0.190 56.091 56.287 -0.009 0.000 0.971 74 K CB 1.467 33.964 32.500 -0.005 0.000 1.305 74 K HN -0.149 nan 8.250 nan 0.000 0.449 75 S N 2.841 118.480 115.700 -0.101 0.000 2.526 75 S HA 0.435 4.905 4.470 0.000 0.000 0.293 75 S C -1.964 172.640 174.600 0.007 0.000 1.092 75 S CA -1.960 56.135 58.200 -0.175 0.000 0.980 75 S CB 1.239 64.139 63.200 -0.500 0.000 1.048 75 S HN 0.363 nan 8.310 nan 0.000 0.483 76 P HA -0.073 nan 4.420 nan 0.000 0.217 76 P C 1.123 178.470 177.300 0.079 0.000 1.148 76 P CA 0.901 64.003 63.100 0.004 0.000 0.828 76 P CB 0.067 31.727 31.700 -0.067 0.000 0.783 77 I N -3.284 117.356 120.570 0.116 0.000 3.564 77 I HA 0.007 4.177 4.170 0.000 0.000 0.294 77 I C -0.192 176.179 176.117 0.422 0.000 1.289 77 I CA 0.164 61.591 61.300 0.213 0.000 1.325 77 I CB 0.040 38.156 38.000 0.193 0.000 1.039 77 I HN -0.132 nan 8.210 nan 0.000 0.474 78 W N 0.690 121.996 121.300 0.010 0.000 2.719 78 W HA 0.488 5.148 4.660 0.000 0.000 0.352 78 W C 0.178 176.705 176.519 0.013 0.000 1.085 78 W CA -0.852 56.505 57.345 0.019 0.000 1.187 78 W CB 0.557 30.033 29.460 0.026 0.000 1.417 78 W HN -0.288 nan 8.180 nan 0.000 0.557 79 R N 1.035 121.621 120.500 0.143 0.000 2.615 79 R HA 0.211 4.551 4.340 0.000 0.000 0.270 79 R C 0.783 177.157 176.300 0.122 0.000 1.081 79 R CA 0.626 56.776 56.100 0.084 0.000 1.154 79 R CB 0.329 30.639 30.300 0.016 0.000 1.063 79 R HN 0.715 nan 8.270 nan 0.000 0.519 80 S N -2.310 113.441 115.700 0.085 0.000 3.587 80 S HA -0.174 4.296 4.470 0.000 0.000 0.337 80 S C 0.342 174.998 174.600 0.094 0.000 1.119 80 S CA 0.868 59.115 58.200 0.078 0.000 0.976 80 S CB -1.961 61.281 63.200 0.070 0.000 0.922 80 S HN 0.974 nan 8.310 nan 0.000 0.503 81 G N -0.343 108.516 108.800 0.099 0.000 2.949 81 G HA2 0.797 4.757 3.960 0.000 0.000 0.285 81 G HA3 0.797 4.757 3.960 0.000 0.000 0.285 81 G C 0.305 175.229 174.900 0.039 0.000 1.395 81 G CA -0.251 44.895 45.100 0.077 0.000 0.901 81 G HN 1.256 nan 8.290 nan 0.000 0.519 82 G N -1.521 107.282 108.800 0.005 0.000 2.568 82 G HA2 0.378 4.339 3.960 0.000 0.000 0.231 82 G HA3 0.378 4.339 3.960 0.000 0.000 0.231 82 G C 1.225 176.120 174.900 -0.008 0.000 1.261 82 G CA 0.572 45.662 45.100 -0.016 0.000 0.855 82 G HN 1.397 nan 8.290 nan 0.000 0.576 83 V N -1.133 118.775 119.914 -0.011 0.000 2.992 83 V HA 0.272 4.392 4.120 0.000 0.000 0.250 83 V C 1.173 177.252 176.094 -0.025 0.000 1.090 83 V CA 0.877 63.179 62.300 0.004 0.000 1.101 83 V CB -1.199 30.637 31.823 0.023 0.000 0.743 83 V HN 1.331 nan 8.190 nan 0.000 0.468 84 T N 0.648 115.153 114.554 -0.081 0.000 0.543 84 T HA -0.172 4.179 4.350 0.000 0.000 0.774 84 T C -0.470 174.173 174.700 -0.095 0.000 0.992 84 T CA 0.383 62.348 62.100 -0.226 0.000 4.075 84 T CB -1.246 67.401 68.868 -0.368 0.000 2.302 84 T HN 1.162 nan 8.240 nan 0.000 0.398 85 F N 0.226 120.184 119.950 0.012 0.000 2.061 85 F HA 0.039 4.567 4.527 0.000 0.000 0.436 85 F C 0.850 176.660 175.800 0.016 0.000 1.197 85 F CA 1.132 59.139 58.000 0.013 0.000 1.403 85 F CB -1.066 37.941 39.000 0.011 0.000 2.252 85 F HN 1.776 nan 8.300 nan 0.000 0.726 86 A N 0.824 123.789 122.820 0.242 0.000 3.487 86 A HA 0.684 5.005 4.320 0.000 0.000 0.229 86 A C -1.523 176.131 177.584 0.116 0.000 1.116 86 A CA -0.198 51.919 52.037 0.133 0.000 0.768 86 A CB -0.996 18.068 19.000 0.108 0.000 1.604 86 A HN 2.536 nan 8.150 nan 0.000 0.808 87 A N -0.599 122.284 122.820 0.105 0.000 2.589 87 A HA 0.745 5.065 4.320 0.000 0.000 0.296 87 A C -0.115 177.523 177.584 0.089 0.000 1.062 87 A CA 0.049 52.153 52.037 0.113 0.000 0.686 87 A CB 0.784 19.883 19.000 0.164 0.000 1.282 87 A HN 1.224 nan 8.150 nan 0.000 0.404 88 R N 1.513 122.050 120.500 0.061 0.000 2.954 88 R HA 0.255 4.595 4.340 0.000 0.000 0.276 88 R C -1.665 174.628 176.300 -0.012 0.000 1.218 88 R CA -1.026 55.087 56.100 0.021 0.000 1.149 88 R CB -0.501 29.803 30.300 0.007 0.000 1.112 88 R HN 0.400 nan 8.270 nan 0.000 0.577 89 P HA -0.197 nan 4.420 nan 0.000 0.212 89 P C -0.459 176.668 177.300 -0.290 0.000 1.178 89 P CA 1.192 64.224 63.100 -0.114 0.000 0.915 89 P CB 0.101 31.750 31.700 -0.086 0.000 0.788 90 Q N -1.673 117.973 119.800 -0.257 0.000 3.246 90 Q HA -0.224 4.116 4.340 0.000 0.000 0.030 90 Q C 0.894 176.600 176.000 -0.490 0.000 1.717 90 Q CA 1.146 56.734 55.803 -0.358 0.000 0.236 90 Q CB -1.023 27.512 28.738 -0.339 0.000 0.599 90 Q HN 0.352 nan 8.270 nan 0.000 0.323 91 D N 1.287 121.538 120.400 -0.248 0.000 2.095 91 D HA -0.200 4.441 4.640 0.000 0.000 0.192 91 D C -0.141 176.125 176.300 -0.056 0.000 0.990 91 D CA 2.181 56.104 54.000 -0.129 0.000 0.836 91 D CB 0.044 40.820 40.800 -0.040 0.000 0.979 91 D HN 0.789 nan 8.370 nan 0.000 0.447 92 H N -0.588 118.471 119.070 -0.018 0.000 2.889 92 H HA -0.110 4.446 4.556 0.000 0.000 0.324 92 H C -0.363 174.952 175.328 -0.021 0.000 1.274 92 H CA 0.017 56.055 56.048 -0.017 0.000 1.176 92 H CB -1.727 28.027 29.762 -0.013 0.000 1.479 92 H HN 0.244 nan 8.280 nan 0.000 0.438 93 S N -0.099 115.650 115.700 0.082 0.000 2.638 93 S HA 0.674 5.144 4.470 0.000 0.000 0.274 93 S C -0.673 173.934 174.600 0.011 0.000 1.157 93 S CA -1.108 57.109 58.200 0.029 0.000 0.826 93 S CB 3.276 66.476 63.200 0.000 0.000 1.139 93 S HN 0.349 nan 8.310 nan 0.000 0.474 94 Q N 0.516 120.315 119.800 -0.002 0.000 2.418 94 Q HA 0.590 4.930 4.340 0.000 0.000 0.276 94 Q C -0.971 175.022 176.000 -0.012 0.000 1.081 94 Q CA -1.229 54.571 55.803 -0.006 0.000 0.864 94 Q CB 1.455 30.189 28.738 -0.008 0.000 1.384 94 Q HN 0.813 nan 8.270 nan 0.000 0.467 95 K N -0.850 119.543 120.400 -0.011 0.000 2.106 95 K HA 0.685 5.005 4.320 0.000 0.000 0.246 95 K C -1.060 175.539 176.600 -0.001 0.000 0.987 95 K CA -0.730 55.549 56.287 -0.015 0.000 0.904 95 K CB 1.196 33.687 32.500 -0.015 0.000 1.071 95 K HN 0.296 nan 8.250 nan 0.000 0.453 96 V N 2.322 122.237 119.914 0.002 0.000 2.488 96 V HA 0.128 4.248 4.120 0.000 0.000 0.293 96 V C -1.319 174.796 176.094 0.035 0.000 1.027 96 V CA -1.234 61.087 62.300 0.035 0.000 0.862 96 V CB 1.093 32.964 31.823 0.080 0.000 1.008 96 V HN 0.878 nan 8.190 nan 0.000 0.428 97 N N 3.834 122.554 118.700 0.034 0.000 2.357 97 N HA 0.018 4.758 4.740 0.000 0.000 0.257 97 N C 1.044 176.589 175.510 0.059 0.000 1.250 97 N CA 0.072 53.140 53.050 0.031 0.000 0.862 97 N CB 0.453 38.952 38.487 0.020 0.000 1.066 97 N HN 0.564 nan 8.380 nan 0.000 0.468 98 K N 1.106 121.535 120.400 0.047 0.000 2.173 98 K HA -0.243 4.077 4.320 0.000 0.000 0.207 98 K C 1.493 178.151 176.600 0.096 0.000 1.046 98 K CA 1.091 57.420 56.287 0.071 0.000 0.929 98 K CB 0.018 32.543 32.500 0.043 0.000 0.720 98 K HN 0.364 nan 8.250 nan 0.000 0.453 99 K N 0.960 121.397 120.400 0.061 0.000 2.044 99 K HA 0.027 4.347 4.320 0.000 0.000 0.204 99 K C 2.012 178.638 176.600 0.044 0.000 1.049 99 K CA 1.175 57.488 56.287 0.043 0.000 0.945 99 K CB -0.118 32.391 32.500 0.014 0.000 0.724 99 K HN 0.002 nan 8.250 nan 0.000 0.440 100 M N -0.180 119.448 119.600 0.047 0.000 2.082 100 M HA -0.229 4.251 4.480 0.000 0.000 0.258 100 M C 1.948 178.288 176.300 0.067 0.000 1.069 100 M CA 1.664 56.988 55.300 0.041 0.000 1.102 100 M CB -0.606 32.022 32.600 0.046 0.000 1.336 100 M HN 0.177 nan 8.290 nan 0.000 0.404 101 Y N 0.126 120.427 120.300 0.001 0.000 2.062 101 Y HA -0.238 4.312 4.550 0.000 0.000 0.272 101 Y C 2.475 178.380 175.900 0.008 0.000 1.117 101 Y CA 1.993 60.099 58.100 0.010 0.000 1.095 101 Y CB -0.500 37.973 38.460 0.021 0.000 0.985 101 Y HN 0.022 nan 8.280 nan 0.000 0.479 102 R N -0.517 120.030 120.500 0.078 0.000 2.185 102 R HA -0.173 4.167 4.340 0.000 0.000 0.247 102 R C 2.210 178.474 176.300 -0.061 0.000 1.159 102 R CA 1.292 57.388 56.100 -0.006 0.000 0.988 102 R CB -0.824 29.520 30.300 0.073 0.000 0.871 102 R HN 0.566 nan 8.270 nan 0.000 0.458 103 G N -1.308 107.464 108.800 -0.046 0.000 2.813 103 G HA2 0.012 3.972 3.960 0.000 0.000 0.209 103 G HA3 0.012 3.972 3.960 0.000 0.000 0.209 103 G C 1.108 175.958 174.900 -0.083 0.000 1.150 103 G CA 0.457 45.525 45.100 -0.053 0.000 0.785 103 G HN 0.375 nan 8.290 nan 0.000 0.535 104 A N 0.455 123.191 122.820 -0.140 0.000 1.997 104 A HA 0.316 4.636 4.320 0.000 0.000 0.212 104 A C 2.051 179.529 177.584 -0.176 0.000 1.178 104 A CA 0.389 52.333 52.037 -0.156 0.000 0.698 104 A CB -0.095 18.790 19.000 -0.191 0.000 0.842 104 A HN 0.216 nan 8.150 nan 0.000 0.458 105 L N 0.888 121.974 121.223 -0.228 0.000 2.362 105 L HA -0.155 4.185 4.340 0.000 0.000 0.219 105 L C 2.352 179.163 176.870 -0.097 0.000 1.134 105 L CA 2.248 56.980 54.840 -0.180 0.000 0.807 105 L CB -1.363 40.581 42.059 -0.192 0.000 0.927 105 L HN 0.727 nan 8.230 nan 0.000 0.447 106 K N -0.847 119.511 120.400 -0.070 0.000 2.057 106 K HA -0.103 4.218 4.320 0.000 0.000 0.206 106 K C 1.682 178.268 176.600 -0.023 0.000 1.050 106 K CA 1.503 57.778 56.287 -0.020 0.000 0.935 106 K CB -0.487 32.025 32.500 0.020 0.000 0.715 106 K HN -0.036 nan 8.250 nan 0.000 0.439 107 S N 1.025 116.698 115.700 -0.046 0.000 2.768 107 S HA 0.199 4.669 4.470 0.000 0.000 0.246 107 S C 1.260 175.810 174.600 -0.083 0.000 1.006 107 S CA -0.331 57.834 58.200 -0.059 0.000 1.075 107 S CB -0.782 62.375 63.200 -0.072 0.000 0.786 107 S HN 0.406 nan 8.310 nan 0.000 0.468 108 I N -0.597 119.931 120.570 -0.072 0.000 2.052 108 I HA -0.058 4.112 4.170 0.000 0.000 0.235 108 I C 1.003 177.076 176.117 -0.073 0.000 1.046 108 I CA 1.015 62.271 61.300 -0.073 0.000 1.308 108 I CB -0.377 37.591 38.000 -0.053 0.000 1.031 108 I HN 0.246 nan 8.210 nan 0.000 0.395 109 L N 2.302 123.492 121.223 -0.055 0.000 2.268 109 L HA 0.250 4.590 4.340 0.000 0.000 0.289 109 L C 0.204 177.034 176.870 -0.067 0.000 1.064 109 L CA 0.670 55.480 54.840 -0.051 0.000 0.824 109 L CB 0.716 42.760 42.059 -0.025 0.000 1.202 109 L HN 0.688 nan 8.230 nan 0.000 0.433 110 S N 0.717 116.345 115.700 -0.120 0.000 2.184 110 S HA -0.027 4.443 4.470 0.000 0.000 0.253 110 S C 0.957 175.325 174.600 -0.387 0.000 0.950 110 S CA -0.022 58.067 58.200 -0.184 0.000 1.541 110 S CB 0.143 63.224 63.200 -0.199 0.000 1.172 110 S HN 0.590 nan 8.310 nan 0.000 0.577 111 E N 1.616 121.615 120.200 -0.336 0.000 2.033 111 E HA 0.244 4.594 4.350 0.000 0.000 0.189 111 E C 1.498 178.031 176.600 -0.112 0.000 0.979 111 E CA 1.168 57.348 56.400 -0.367 0.000 0.802 111 E CB 0.024 29.590 29.700 -0.225 0.000 0.763 111 E HN 0.569 nan 8.360 nan 0.000 0.449 112 L N -0.479 120.713 121.223 -0.052 0.000 2.556 112 L HA 0.094 4.435 4.340 0.000 0.000 0.226 112 L C 1.378 178.266 176.870 0.028 0.000 1.089 112 L CA -0.042 54.806 54.840 0.014 0.000 0.864 112 L CB 0.645 42.707 42.059 0.005 0.000 1.067 112 L HN 0.070 nan 8.230 nan 0.000 0.477 113 V N 0.327 120.246 119.914 0.008 0.000 0.643 113 V HA -0.456 3.665 4.120 0.000 0.000 0.092 113 V C 1.416 177.521 176.094 0.017 0.000 1.388 113 V CA 2.535 64.847 62.300 0.021 0.000 3.247 113 V CB -1.057 30.799 31.823 0.056 0.000 0.496 113 V HN 0.799 nan 8.190 nan 0.000 0.497 114 R N 2.306 122.820 120.500 0.024 0.000 4.980 114 R HA 0.279 4.619 4.340 0.000 0.000 0.190 114 R C 0.640 176.949 176.300 0.015 0.000 2.095 114 R CA 0.861 56.972 56.100 0.019 0.000 1.717 114 R CB -0.054 30.259 30.300 0.021 0.000 1.337 114 R HN 0.759 nan 8.270 nan 0.000 0.820 115 Q N 0.928 120.734 119.800 0.011 0.000 3.038 115 Q HA 0.070 4.410 4.340 0.000 0.000 0.231 115 Q C -0.742 175.266 176.000 0.014 0.000 1.160 115 Q CA 0.028 55.838 55.803 0.011 0.000 0.391 115 Q CB 0.511 29.252 28.738 0.004 0.000 5.612 115 Q HN 0.415 nan 8.270 nan 0.000 0.328 116 D N -0.229 120.181 120.400 0.017 0.000 2.402 116 D HA 0.259 4.900 4.640 0.000 0.000 0.252 116 D C -1.550 174.763 176.300 0.021 0.000 1.294 116 D CA -0.394 53.617 54.000 0.020 0.000 0.948 116 D CB 0.589 41.406 40.800 0.028 0.000 1.202 116 D HN 0.286 nan 8.370 nan 0.000 0.561 117 R N 4.370 124.879 120.500 0.014 0.000 2.674 117 R HA 0.276 4.616 4.340 0.000 0.000 0.270 117 R C -0.409 175.897 176.300 0.010 0.000 1.492 117 R CA -0.470 55.638 56.100 0.014 0.000 1.624 117 R CB -0.551 29.755 30.300 0.009 0.000 1.307 117 R HN 0.357 nan 8.270 nan 0.000 0.683 118 L N 0.956 122.185 121.223 0.010 0.000 2.453 118 L HA 0.491 4.831 4.340 0.000 0.000 0.261 118 L C 0.340 177.213 176.870 0.004 0.000 1.179 118 L CA -0.665 54.177 54.840 0.003 0.000 0.813 118 L CB 0.403 42.461 42.059 -0.002 0.000 1.110 118 L HN 0.021 nan 8.230 nan 0.000 0.466 119 I N 2.153 122.721 120.570 -0.002 0.000 2.410 119 I HA 0.488 4.658 4.170 0.000 0.000 0.286 119 I C 0.230 176.340 176.117 -0.011 0.000 1.009 119 I CA -0.285 61.014 61.300 -0.001 0.000 1.111 119 I CB 1.266 39.266 38.000 -0.000 0.000 1.262 119 I HN 0.396 nan 8.210 nan 0.000 0.443 120 V N 6.204 126.112 119.914 -0.010 0.000 5.412 120 V HA 0.543 4.663 4.120 0.000 0.000 0.289 120 V C -0.257 175.830 176.094 -0.011 0.000 1.523 120 V CA -0.637 61.648 62.300 -0.025 0.000 0.771 120 V CB 2.278 34.078 31.823 -0.038 0.000 1.379 120 V HN 0.372 nan 8.190 nan 0.000 0.431 121 V N 0.991 120.901 119.914 -0.006 0.000 2.538 121 V HA 0.441 4.561 4.120 0.000 0.000 0.265 121 V C -0.053 176.065 176.094 0.040 0.000 0.977 121 V CA -0.015 62.293 62.300 0.013 0.000 0.852 121 V CB 0.311 32.139 31.823 0.008 0.000 1.058 121 V HN 0.906 nan 8.190 nan 0.000 0.462 122 E N 2.673 122.896 120.200 0.037 0.000 3.611 122 E HA -0.269 4.081 4.350 0.000 0.000 0.285 122 E C 0.627 177.271 176.600 0.074 0.000 1.520 122 E CA 1.989 58.409 56.400 0.035 0.000 2.203 122 E CB -0.076 29.637 29.700 0.022 0.000 2.008 122 E HN 0.651 nan 8.360 nan 0.000 0.455 123 K N -0.438 119.983 120.400 0.033 0.000 2.829 123 K HA 0.530 4.850 4.320 0.000 0.000 0.302 123 K C 0.536 177.289 176.600 0.256 0.000 1.028 123 K CA 0.618 56.940 56.287 0.058 0.000 1.054 123 K CB 0.078 32.476 32.500 -0.169 0.000 1.279 123 K HN 0.491 nan 8.250 nan 0.000 0.485 124 F N -3.385 116.523 119.950 -0.071 0.000 3.194 124 F HA 0.226 4.753 4.527 0.000 0.000 0.327 124 F C -0.025 175.748 175.800 -0.045 0.000 1.141 124 F CA -0.481 57.490 58.000 -0.049 0.000 0.862 124 F CB -0.167 38.808 39.000 -0.041 0.000 1.447 124 F HN 0.740 nan 8.300 nan 0.000 0.479 125 S N -0.510 115.217 115.700 0.044 0.000 3.736 125 S HA -0.286 4.184 4.470 0.000 0.000 0.627 125 S C -0.003 174.520 174.600 -0.128 0.000 2.426 125 S CA 0.255 58.422 58.200 -0.055 0.000 4.022 125 S CB -2.014 61.101 63.200 -0.142 0.000 0.237 125 S HN 2.296 nan 8.310 nan 0.000 0.967 126 V N 3.984 123.802 119.914 -0.160 0.000 2.763 126 V HA 0.240 4.360 4.120 0.000 0.000 0.306 126 V C 1.639 177.643 176.094 -0.150 0.000 1.059 126 V CA 0.980 63.205 62.300 -0.127 0.000 1.138 126 V CB 0.609 32.366 31.823 -0.111 0.000 0.940 126 V HN 0.876 nan 8.190 nan 0.000 0.489 127 E N 5.311 125.451 120.200 -0.100 0.000 2.444 127 E HA 0.382 4.732 4.350 0.000 0.000 0.191 127 E C 0.333 176.888 176.600 -0.076 0.000 1.041 127 E CA 0.054 56.400 56.400 -0.091 0.000 0.883 127 E CB 0.448 30.113 29.700 -0.058 0.000 1.024 127 E HN 0.695 nan 8.360 nan 0.000 0.470 128 A N 3.422 126.195 122.820 -0.079 0.000 2.301 128 A HA 0.365 4.686 4.320 0.000 0.000 0.298 128 A C -2.151 175.395 177.584 -0.062 0.000 1.185 128 A CA -1.664 50.338 52.037 -0.059 0.000 0.830 128 A CB 0.127 19.098 19.000 -0.050 0.000 1.112 128 A HN 0.073 nan 8.150 nan 0.000 0.508 129 P HA 0.344 nan 4.420 nan 0.000 0.271 129 P C -0.702 176.583 177.300 -0.025 0.000 1.233 129 P CA 0.107 63.191 63.100 -0.026 0.000 0.764 129 P CB 0.561 32.260 31.700 -0.002 0.000 0.825 130 K N 1.296 121.677 120.400 -0.031 0.000 2.991 130 K HA 0.206 4.526 4.320 0.000 0.000 0.309 130 K C -1.310 175.269 176.600 -0.034 0.000 1.122 130 K CA -0.538 55.734 56.287 -0.025 0.000 0.879 130 K CB 0.505 32.987 32.500 -0.030 0.000 1.418 130 K HN 0.229 nan 8.250 nan 0.000 0.369 131 T N 3.585 118.127 114.554 -0.020 0.000 2.771 131 T HA 0.403 4.753 4.350 0.000 0.000 0.291 131 T C -0.629 174.056 174.700 -0.026 0.000 0.954 131 T CA -0.365 61.724 62.100 -0.020 0.000 1.045 131 T CB 0.630 69.496 68.868 -0.002 0.000 0.917 131 T HN 0.448 nan 8.240 nan 0.000 0.484 132 K N 2.254 122.632 120.400 -0.035 0.000 2.054 132 K HA 0.518 4.838 4.320 0.000 0.000 0.248 132 K C -0.448 176.146 176.600 -0.010 0.000 1.019 132 K CA -1.054 55.215 56.287 -0.030 0.000 0.855 132 K CB 0.999 33.466 32.500 -0.055 0.000 1.473 132 K HN 0.243 nan 8.250 nan 0.000 0.483 133 L N 3.523 124.750 121.223 0.008 0.000 2.727 133 L HA 0.081 4.421 4.340 0.000 0.000 0.237 133 L C 0.838 177.756 176.870 0.079 0.000 1.370 133 L CA -0.383 54.477 54.840 0.034 0.000 1.248 133 L CB -0.258 41.822 42.059 0.036 0.000 1.556 133 L HN 0.515 nan 8.230 nan 0.000 0.420 134 L N -0.518 120.745 121.223 0.066 0.000 2.275 134 L HA -0.068 4.272 4.340 0.000 0.000 0.215 134 L C 2.316 179.289 176.870 0.171 0.000 1.119 134 L CA 1.218 56.151 54.840 0.155 0.000 0.790 134 L CB -2.111 39.969 42.059 0.035 0.000 0.919 134 L HN 0.472 nan 8.230 nan 0.000 0.443 135 A N -0.089 122.781 122.820 0.083 0.000 2.285 135 A HA -0.184 4.136 4.320 0.000 0.000 0.214 135 A C 2.285 179.893 177.584 0.039 0.000 1.188 135 A CA 1.059 53.126 52.037 0.050 0.000 0.707 135 A CB -0.538 18.478 19.000 0.027 0.000 0.771 135 A HN 0.616 nan 8.150 nan 0.000 0.488 136 Q N -0.547 119.287 119.800 0.056 0.000 2.062 136 Q HA -0.067 4.273 4.340 0.000 0.000 0.196 136 Q C 1.493 177.463 176.000 -0.051 0.000 0.967 136 Q CA 0.905 56.711 55.803 0.006 0.000 0.832 136 Q CB -0.094 28.652 28.738 0.014 0.000 0.899 136 Q HN 0.406 nan 8.270 nan 0.000 0.442 137 K N 0.549 120.891 120.400 -0.097 0.000 2.362 137 K HA -0.117 4.203 4.320 0.000 0.000 0.202 137 K C 1.576 178.130 176.600 -0.077 0.000 1.045 137 K CA 1.052 57.243 56.287 -0.160 0.000 0.936 137 K CB 0.105 32.470 32.500 -0.225 0.000 0.747 137 K HN 0.307 nan 8.250 nan 0.000 0.467 138 L N -0.580 120.622 121.223 -0.035 0.000 2.993 138 L HA 0.131 4.471 4.340 0.000 0.000 0.264 138 L C 1.657 178.520 176.870 -0.012 0.000 1.154 138 L CA -0.227 54.602 54.840 -0.019 0.000 0.972 138 L CB -0.116 41.941 42.059 -0.005 0.000 1.373 138 L HN -0.032 nan 8.230 nan 0.000 0.564 139 K N 0.109 120.503 120.400 -0.010 0.000 2.366 139 K HA -0.196 4.124 4.320 0.000 0.000 0.202 139 K C 0.613 177.209 176.600 -0.007 0.000 1.045 139 K CA 1.801 58.085 56.287 -0.005 0.000 0.934 139 K CB -0.336 32.161 32.500 -0.003 0.000 0.746 139 K HN 0.264 nan 8.250 nan 0.000 0.470 140 D N -0.348 120.045 120.400 -0.012 0.000 2.349 140 D HA 0.004 4.645 4.640 0.000 0.000 0.224 140 D C 1.061 177.358 176.300 -0.005 0.000 1.029 140 D CA 0.603 54.597 54.000 -0.010 0.000 0.879 140 D CB 0.374 41.165 40.800 -0.015 0.000 0.906 140 D HN 0.331 nan 8.370 nan 0.000 0.528 141 M N 0.034 119.633 119.600 -0.002 0.000 3.091 141 M HA 0.391 4.872 4.480 0.000 0.000 0.175 141 M C -1.070 175.234 176.300 0.006 0.000 1.971 141 M CA 0.318 55.619 55.300 0.002 0.000 1.514 141 M CB 0.504 33.107 32.600 0.003 0.000 1.093 141 M HN -0.242 nan 8.290 nan 0.000 0.602 142 A N 1.089 123.914 122.820 0.009 0.000 2.768 142 A HA 0.570 4.890 4.320 0.000 0.000 0.298 142 A C -0.899 176.694 177.584 0.014 0.000 1.159 142 A CA -0.505 51.540 52.037 0.014 0.000 0.783 142 A CB 0.136 19.148 19.000 0.019 0.000 1.333 142 A HN 0.504 nan 8.150 nan 0.000 0.412 143 L N 0.275 121.503 121.223 0.008 0.000 2.701 143 L HA 0.304 4.644 4.340 0.000 0.000 0.238 143 L C 0.966 177.839 176.870 0.004 0.000 1.106 143 L CA 0.871 55.713 54.840 0.002 0.000 0.898 143 L CB -0.771 41.287 42.059 -0.001 0.000 1.188 143 L HN 0.766 nan 8.230 nan 0.000 0.508 144 E N 0.050 120.257 120.200 0.010 0.000 2.585 144 E HA 0.081 4.431 4.350 0.000 0.000 0.206 144 E C 0.050 176.663 176.600 0.021 0.000 1.007 144 E CA -0.079 56.329 56.400 0.013 0.000 1.028 144 E CB 0.660 30.365 29.700 0.008 0.000 1.087 144 E HN 0.320 nan 8.360 nan 0.000 0.455 145 D N -0.535 119.881 120.400 0.027 0.000 2.618 145 D HA 0.056 4.697 4.640 0.000 0.000 0.278 145 D C 0.150 176.480 176.300 0.051 0.000 1.203 145 D CA 0.326 54.347 54.000 0.034 0.000 1.073 145 D CB 1.178 41.995 40.800 0.028 0.000 1.632 145 D HN -0.107 nan 8.370 nan 0.000 0.473 146 V N 3.575 123.523 119.914 0.057 0.000 2.325 146 V HA 0.164 4.284 4.120 0.000 0.000 0.280 146 V C 1.521 177.672 176.094 0.094 0.000 1.016 146 V CA -0.324 62.032 62.300 0.094 0.000 0.818 146 V CB 1.484 33.361 31.823 0.090 0.000 1.019 146 V HN 0.152 nan 8.190 nan 0.000 0.434 147 L N 5.125 126.411 121.223 0.106 0.000 2.375 147 L HA -0.229 4.112 4.340 0.000 0.000 0.219 147 L C 1.085 177.812 176.870 -0.238 0.000 1.089 147 L CA 1.614 56.431 54.840 -0.039 0.000 0.806 147 L CB -1.275 40.773 42.059 -0.020 0.000 0.888 147 L HN 0.884 nan 8.230 nan 0.000 0.445 148 I N -2.612 117.866 120.570 -0.153 0.000 8.905 148 I HA -0.246 3.924 4.170 0.000 0.000 0.126 148 I C 0.283 176.155 176.117 -0.408 0.000 1.862 148 I CA 0.333 61.544 61.300 -0.149 0.000 2.041 148 I CB -0.517 37.427 38.000 -0.092 0.000 3.915 148 I HN 0.195 nan 8.210 nan 0.000 0.170 149 I N 3.443 123.948 120.570 -0.108 0.000 2.705 149 I HA 0.258 4.428 4.170 0.000 0.000 0.291 149 I C 1.449 177.524 176.117 -0.070 0.000 1.146 149 I CA 0.529 61.815 61.300 -0.023 0.000 1.383 149 I CB -0.004 38.099 38.000 0.172 0.000 1.454 149 I HN 0.790 nan 8.210 nan 0.000 0.581 150 T N 1.349 115.779 114.554 -0.206 0.000 3.107 150 T HA 0.250 4.601 4.350 0.000 0.000 0.249 150 T C 1.487 176.228 174.700 0.069 0.000 1.096 150 T CA 0.130 62.232 62.100 0.003 0.000 1.012 150 T CB 0.394 69.214 68.868 -0.080 0.000 0.977 150 T HN 0.735 nan 8.240 nan 0.000 0.527 151 G N 2.090 110.913 108.800 0.038 0.000 2.616 151 G HA2 0.079 4.039 3.960 0.000 0.000 0.215 151 G HA3 0.079 4.039 3.960 0.000 0.000 0.215 151 G C 0.548 175.413 174.900 -0.058 0.000 1.284 151 G CA 0.798 45.872 45.100 -0.043 0.000 0.823 151 G HN 0.603 nan 8.290 nan 0.000 0.569 152 E N -1.098 119.185 120.200 0.138 0.000 3.492 152 E HA -0.253 4.097 4.350 0.000 0.000 0.303 152 E C -0.005 176.720 176.600 0.208 0.000 1.507 152 E CA 1.355 57.908 56.400 0.255 0.000 2.055 152 E CB -1.073 28.928 29.700 0.501 0.000 1.950 152 E HN 0.678 nan 8.360 nan 0.000 0.470 153 L N 1.669 123.122 121.223 0.382 0.000 3.028 153 L HA 0.142 4.482 4.340 0.000 0.000 0.244 153 L C -1.074 175.975 176.870 0.298 0.000 0.986 153 L CA 0.716 55.733 54.840 0.295 0.000 1.031 153 L CB 1.496 43.635 42.059 0.135 0.000 1.502 153 L HN 1.004 nan 8.230 nan 0.000 0.414 154 D N 0.961 121.510 120.400 0.249 0.000 2.148 154 D HA -0.043 4.598 4.640 0.000 0.000 0.577 154 D C 0.164 176.527 176.300 0.105 0.000 0.879 154 D CA 0.605 54.687 54.000 0.137 0.000 1.108 154 D CB 0.449 41.294 40.800 0.075 0.000 1.442 154 D HN 0.708 nan 8.370 nan 0.000 0.437 155 E N 0.364 120.641 120.200 0.129 0.000 2.360 155 E HA -0.236 4.114 4.350 0.000 0.000 0.238 155 E C 0.007 176.648 176.600 0.068 0.000 1.186 155 E CA 1.015 57.466 56.400 0.086 0.000 0.719 155 E CB -0.900 28.835 29.700 0.059 0.000 1.236 155 E HN 0.431 nan 8.360 nan 0.000 0.386 156 N N -1.130 117.619 118.700 0.082 0.000 2.451 156 N HA 0.060 4.800 4.740 0.000 0.000 0.233 156 N C 0.288 175.824 175.510 0.043 0.000 1.718 156 N CA 0.318 53.395 53.050 0.045 0.000 1.506 156 N CB -0.368 38.129 38.487 0.017 0.000 1.111 156 N HN 0.038 nan 8.380 nan 0.000 1.023 157 L N 1.128 122.346 121.223 -0.008 0.000 2.784 157 L HA 0.232 4.572 4.340 0.000 0.000 0.247 157 L C 0.609 177.454 176.870 -0.042 0.000 1.162 157 L CA 0.415 55.224 54.840 -0.052 0.000 0.881 157 L CB -0.952 41.029 42.059 -0.129 0.000 1.032 157 L HN 0.155 nan 8.230 nan 0.000 0.446 158 F N 1.071 121.012 119.950 -0.015 0.000 2.606 158 F HA 0.154 4.681 4.527 0.001 0.000 0.347 158 F C 1.012 176.806 175.800 -0.010 0.000 1.207 158 F CA -0.431 57.562 58.000 -0.011 0.000 1.306 158 F CB 0.400 39.400 39.000 -0.001 0.000 1.657 158 F HN 0.068 nan 8.300 nan 0.000 0.606 159 L N 0.870 122.243 121.223 0.251 0.000 2.638 159 L HA 0.225 4.565 4.340 0.000 0.000 0.195 159 L C 2.499 179.456 176.870 0.144 0.000 1.065 159 L CA 1.165 56.097 54.840 0.153 0.000 0.859 159 L CB -1.291 40.813 42.059 0.075 0.000 1.269 159 L HN 0.373 nan 8.230 nan 0.000 0.484 160 A N 0.997 123.873 122.820 0.093 0.000 1.969 160 A HA -0.232 4.088 4.320 0.000 0.000 0.223 160 A C 1.327 178.967 177.584 0.092 0.000 1.218 160 A CA 1.855 53.923 52.037 0.052 0.000 0.667 160 A CB -0.944 18.043 19.000 -0.020 0.000 0.826 160 A HN 0.395 nan 8.150 nan 0.000 0.472 161 A N -0.917 122.023 122.820 0.199 0.000 2.354 161 A HA 0.612 4.933 4.320 0.000 0.000 0.281 161 A C 0.348 177.997 177.584 0.108 0.000 1.174 161 A CA 0.178 52.331 52.037 0.194 0.000 0.828 161 A CB 0.075 19.316 19.000 0.402 0.000 1.099 161 A HN 0.894 nan 8.150 nan 0.000 0.516 162 R N 2.353 122.890 120.500 0.061 0.000 5.208 162 R HA 0.166 4.507 4.340 0.000 0.000 0.288 162 R C -1.905 174.417 176.300 0.036 0.000 0.911 162 R CA -0.031 56.091 56.100 0.037 0.000 1.439 162 R CB -0.821 29.497 30.300 0.031 0.000 1.266 162 R HN 0.811 nan 8.270 nan 0.000 0.620 163 N N 2.423 121.145 118.700 0.036 0.000 3.283 163 N HA 0.558 5.299 4.740 0.000 0.000 0.338 163 N C -0.488 175.049 175.510 0.045 0.000 1.517 163 N CA -0.416 52.662 53.050 0.047 0.000 0.733 163 N CB 0.985 39.505 38.487 0.054 0.000 1.797 163 N HN 0.392 nan 8.380 nan 0.000 0.637 164 L N -1.463 119.794 121.223 0.056 0.000 2.885 164 L HA 0.313 4.654 4.340 0.000 0.000 0.263 164 L C 0.567 177.441 176.870 0.006 0.000 1.033 164 L CA 0.952 55.801 54.840 0.015 0.000 1.051 164 L CB -0.692 41.352 42.059 -0.026 0.000 1.860 164 L HN 0.619 nan 8.230 nan 0.000 0.544 165 H N 1.221 120.305 119.070 0.023 0.000 2.546 165 H HA 0.160 4.716 4.556 0.001 0.000 0.277 165 H C 0.864 176.209 175.328 0.028 0.000 1.004 165 H CA 0.883 56.945 56.048 0.023 0.000 1.231 165 H CB 1.222 30.995 29.762 0.018 0.000 1.382 165 H HN 0.410 nan 8.280 nan 0.000 0.580 166 K N -0.699 119.784 120.400 0.138 0.000 2.367 166 K HA 0.202 4.523 4.320 0.000 0.000 0.314 166 K C 0.455 177.099 176.600 0.073 0.000 0.977 166 K CA -0.158 56.186 56.287 0.094 0.000 0.829 166 K CB 0.604 33.144 32.500 0.068 0.000 3.516 166 K HN -0.169 nan 8.250 nan 0.000 1.221 167 V N 1.806 121.735 119.914 0.025 0.000 3.743 167 V HA 0.199 4.320 4.120 0.000 0.000 0.274 167 V C 0.470 176.563 176.094 -0.000 0.000 1.001 167 V CA 0.118 62.398 62.300 -0.033 0.000 0.890 167 V CB 0.527 32.241 31.823 -0.181 0.000 1.225 167 V HN 0.936 nan 8.190 nan 0.000 0.411 168 D N -1.964 118.418 120.400 -0.030 0.000 4.734 168 D HA 0.136 4.776 4.640 0.000 0.000 0.324 168 D C 0.451 176.745 176.300 -0.010 0.000 1.750 168 D CA 0.365 54.368 54.000 0.005 0.000 0.980 168 D CB 1.329 42.148 40.800 0.031 0.000 1.512 168 D HN 0.385 nan 8.370 nan 0.000 0.685 169 V N -0.381 119.512 119.914 -0.033 0.000 3.608 169 V HA 0.324 4.445 4.120 0.000 0.000 0.203 169 V C -0.282 175.693 176.094 -0.198 0.000 1.154 169 V CA 0.985 63.201 62.300 -0.140 0.000 1.386 169 V CB -0.515 31.215 31.823 -0.154 0.000 1.486 169 V HN 0.650 nan 8.190 nan 0.000 0.491 170 R N 1.630 122.031 120.500 -0.166 0.000 3.527 170 R HA -0.116 4.224 4.340 0.000 0.000 0.288 170 R C -0.596 175.588 176.300 -0.194 0.000 1.146 170 R CA 0.797 56.835 56.100 -0.104 0.000 0.778 170 R CB -3.082 27.235 30.300 0.030 0.000 1.289 170 R HN 1.006 nan 8.270 nan 0.000 0.454 171 D N -0.680 119.496 120.400 -0.373 0.000 2.458 171 D HA 0.435 5.076 4.640 0.000 0.000 0.243 171 D C 1.055 177.271 176.300 -0.140 0.000 1.146 171 D CA 0.289 54.050 54.000 -0.399 0.000 0.877 171 D CB 0.897 41.395 40.800 -0.503 0.000 1.176 171 D HN 0.285 nan 8.370 nan 0.000 0.461 172 A N 1.276 124.063 122.820 -0.056 0.000 1.461 172 A HA 0.358 4.678 4.320 0.000 0.000 0.209 172 A C 1.350 178.957 177.584 0.038 0.000 1.769 172 A CA 0.484 52.522 52.037 0.002 0.000 1.456 172 A CB -0.025 18.986 19.000 0.019 0.000 1.363 172 A HN 0.788 nan 8.150 nan 0.000 0.395 173 T N -1.249 113.338 114.554 0.056 0.000 5.695 173 T HA -0.141 4.209 4.350 0.000 0.000 0.271 173 T C 0.744 175.486 174.700 0.070 0.000 2.205 173 T CA 1.744 63.888 62.100 0.073 0.000 3.761 173 T CB -1.791 67.120 68.868 0.070 0.000 0.610 173 T HN 1.940 nan 8.240 nan 0.000 0.922 174 G N 2.686 111.527 108.800 0.069 0.000 2.444 174 G HA2 0.494 4.455 3.960 0.000 0.000 0.303 174 G HA3 0.494 4.455 3.960 0.000 0.000 0.303 174 G C 0.316 175.275 174.900 0.098 0.000 1.032 174 G CA -0.475 44.676 45.100 0.085 0.000 1.137 174 G HN 0.584 nan 8.290 nan 0.000 0.430 175 I N 2.018 122.644 120.570 0.093 0.000 2.919 175 I HA -0.027 4.144 4.170 0.000 0.000 0.303 175 I C 0.181 176.356 176.117 0.096 0.000 1.221 175 I CA 0.318 61.663 61.300 0.075 0.000 1.444 175 I CB 0.752 38.780 38.000 0.046 0.000 1.331 175 I HN 0.437 nan 8.210 nan 0.000 0.572 176 D N 8.271 128.700 120.400 0.048 0.000 2.629 176 D HA 0.371 5.012 4.640 0.000 0.000 0.250 176 D C -1.821 174.410 176.300 -0.115 0.000 1.126 176 D CA -1.928 52.081 54.000 0.016 0.000 0.852 176 D CB 2.458 43.270 40.800 0.020 0.000 1.335 176 D HN 0.156 nan 8.370 nan 0.000 0.518 177 P HA -0.137 nan 4.420 nan 0.000 0.220 177 P C 1.230 178.364 177.300 -0.277 0.000 1.148 177 P CA 0.527 63.490 63.100 -0.228 0.000 0.803 177 P CB 0.566 32.136 31.700 -0.216 0.000 0.782 178 V N 1.132 120.790 119.914 -0.427 0.000 2.379 178 V HA -0.113 4.007 4.120 0.000 0.000 0.243 178 V C 2.637 178.547 176.094 -0.306 0.000 1.035 178 V CA 2.321 64.381 62.300 -0.400 0.000 1.035 178 V CB -1.253 30.213 31.823 -0.595 0.000 0.673 178 V HN 0.269 nan 8.190 nan 0.000 0.457 179 S N -0.836 114.704 115.700 -0.267 0.000 2.603 179 S HA 0.124 4.594 4.470 0.000 0.000 0.220 179 S C 1.694 176.177 174.600 -0.195 0.000 0.967 179 S CA 0.537 58.558 58.200 -0.298 0.000 0.920 179 S CB -0.235 62.891 63.200 -0.124 0.000 0.773 179 S HN 0.470 nan 8.310 nan 0.000 0.529 180 L N 0.388 121.525 121.223 -0.144 0.000 2.162 180 L HA 0.124 4.464 4.340 0.000 0.000 0.205 180 L C 2.153 178.967 176.870 -0.093 0.000 1.086 180 L CA 0.567 55.362 54.840 -0.075 0.000 0.778 180 L CB -0.211 41.800 42.059 -0.080 0.000 0.928 180 L HN 0.298 nan 8.230 nan 0.000 0.446 181 I N -0.161 120.321 120.570 -0.147 0.000 2.333 181 I HA -0.137 4.033 4.170 0.000 0.000 0.246 181 I C 2.806 178.829 176.117 -0.156 0.000 1.106 181 I CA 1.250 62.470 61.300 -0.133 0.000 1.411 181 I CB -1.528 36.389 38.000 -0.138 0.000 1.082 181 I HN 0.131 nan 8.210 nan 0.000 0.420 182 A N 1.787 124.437 122.820 -0.283 0.000 1.859 182 A HA -0.198 4.122 4.320 0.000 0.000 0.218 182 A C 0.901 178.328 177.584 -0.261 0.000 1.209 182 A CA 1.474 53.266 52.037 -0.407 0.000 0.639 182 A CB -1.186 17.314 19.000 -0.834 0.000 0.835 182 A HN 0.309 nan 8.150 nan 0.000 0.450 183 F N 1.289 121.232 119.950 -0.011 0.000 2.451 183 F HA 0.221 4.748 4.527 0.001 0.000 0.356 183 F C 0.922 176.719 175.800 -0.006 0.000 1.178 183 F CA -1.494 56.506 58.000 -0.001 0.000 1.210 183 F CB 0.015 39.021 39.000 0.010 0.000 1.504 183 F HN 0.402 nan 8.300 nan 0.000 0.598 184 D N 0.552 121.032 120.400 0.133 0.000 2.368 184 D HA -0.130 4.510 4.640 0.000 0.000 0.250 184 D C 0.137 176.484 176.300 0.079 0.000 1.142 184 D CA 0.256 54.298 54.000 0.070 0.000 0.925 184 D CB 0.003 40.823 40.800 0.033 0.000 0.896 184 D HN 0.115 nan 8.370 nan 0.000 0.525 185 K N 0.427 120.899 120.400 0.120 0.000 2.473 185 K HA 0.359 4.680 4.320 0.000 0.000 0.246 185 K C -1.319 175.336 176.600 0.091 0.000 1.011 185 K CA -0.689 55.646 56.287 0.081 0.000 0.984 185 K CB 1.380 33.917 32.500 0.063 0.000 1.250 185 K HN -0.146 nan 8.250 nan 0.000 0.454 186 V N 4.059 124.015 119.914 0.069 0.000 2.555 186 V HA 0.448 4.569 4.120 0.000 0.000 0.302 186 V C 0.578 176.699 176.094 0.046 0.000 1.038 186 V CA -0.596 61.746 62.300 0.069 0.000 0.887 186 V CB 1.489 33.350 31.823 0.064 0.000 0.991 186 V HN 0.531 nan 8.190 nan 0.000 0.434 187 V N 0.920 120.863 119.914 0.049 0.000 3.359 187 V HA 0.209 4.329 4.120 0.000 0.000 0.204 187 V C 1.348 177.469 176.094 0.045 0.000 1.410 187 V CA 0.639 62.961 62.300 0.037 0.000 1.303 187 V CB -0.126 31.715 31.823 0.029 0.000 1.198 187 V HN 0.706 nan 8.190 nan 0.000 0.531 188 M N 1.472 121.111 119.600 0.064 0.000 7.318 188 M HA -0.371 4.109 4.480 0.000 0.000 0.301 188 M C 1.026 177.360 176.300 0.057 0.000 0.480 188 M CA 3.358 58.703 55.300 0.075 0.000 1.311 188 M CB -2.404 30.242 32.600 0.077 0.000 0.422 188 M HN 1.391 nan 8.290 nan 0.000 0.639 189 T N -0.323 114.260 114.554 0.048 0.000 3.704 189 T HA -0.072 4.278 4.350 0.000 0.000 0.388 189 T C 0.512 175.236 174.700 0.040 0.000 0.763 189 T CA 1.262 63.384 62.100 0.036 0.000 2.005 189 T CB -2.147 66.736 68.868 0.025 0.000 1.752 189 T HN 1.193 nan 8.240 nan 0.000 0.747 190 A N 0.844 123.694 122.820 0.050 0.000 2.247 190 A HA 0.219 4.539 4.320 0.000 0.000 0.205 190 A C 1.550 179.158 177.584 0.039 0.000 1.261 190 A CA 1.014 53.082 52.037 0.051 0.000 0.853 190 A CB -0.270 18.769 19.000 0.066 0.000 0.793 190 A HN 0.835 nan 8.150 nan 0.000 0.487 191 D N -1.827 118.592 120.400 0.032 0.000 3.587 191 D HA -0.358 4.282 4.640 0.000 0.000 0.199 191 D C 1.453 177.768 176.300 0.026 0.000 1.393 191 D CA 2.222 56.237 54.000 0.025 0.000 2.278 191 D CB -1.818 38.996 40.800 0.023 0.000 1.271 191 D HN 0.725 nan 8.370 nan 0.000 0.427 192 A N 1.455 124.293 122.820 0.030 0.000 1.889 192 A HA 0.075 4.396 4.320 0.000 0.000 0.209 192 A C 2.486 180.088 177.584 0.031 0.000 1.315 192 A CA 2.994 55.049 52.037 0.029 0.000 0.611 192 A CB -1.204 17.817 19.000 0.033 0.000 0.950 192 A HN 0.787 nan 8.150 nan 0.000 0.477 193 V N -0.344 119.592 119.914 0.037 0.000 2.909 193 V HA -0.303 3.817 4.120 0.000 0.000 0.265 193 V C 2.069 178.183 176.094 0.034 0.000 1.128 193 V CA 2.647 64.970 62.300 0.038 0.000 1.149 193 V CB -1.592 30.259 31.823 0.047 0.000 0.725 193 V HN 0.707 nan 8.190 nan 0.000 0.511 194 K N 0.769 121.188 120.400 0.032 0.000 2.293 194 K HA -0.225 4.095 4.320 0.000 0.000 0.204 194 K C 1.305 177.918 176.600 0.022 0.000 1.045 194 K CA 1.243 57.546 56.287 0.026 0.000 0.933 194 K CB -0.176 32.338 32.500 0.022 0.000 0.736 194 K HN 0.827 nan 8.250 nan 0.000 0.463 195 Q N 0.314 120.127 119.800 0.022 0.000 2.967 195 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 195 Q C 1.707 177.717 176.000 0.017 0.000 1.148 195 Q CA 0.215 56.029 55.803 0.018 0.000 1.177 195 Q CB 0.283 29.033 28.738 0.019 0.000 1.323 195 Q HN -0.001 nan 8.270 nan 0.000 0.676 196 V N -0.922 119.001 119.914 0.015 0.000 2.332 196 V HA -0.277 3.844 4.120 0.000 0.000 0.248 196 V C 1.375 177.478 176.094 0.016 0.000 1.055 196 V CA 2.247 64.555 62.300 0.014 0.000 1.038 196 V CB -0.789 31.042 31.823 0.012 0.000 0.651 196 V HN 0.628 nan 8.190 nan 0.000 0.450 197 E N -0.997 119.215 120.200 0.021 0.000 2.430 197 E HA 0.246 4.596 4.350 0.000 0.000 0.253 197 E C 1.129 177.747 176.600 0.030 0.000 0.903 197 E CA 0.232 56.647 56.400 0.025 0.000 1.082 197 E CB 0.349 30.066 29.700 0.029 0.000 1.751 197 E HN 0.568 nan 8.360 nan 0.000 0.530 198 E N -1.114 119.106 120.200 0.033 0.000 2.623 198 E HA 0.284 4.635 4.350 0.000 0.000 0.146 198 E C -0.043 176.577 176.600 0.034 0.000 0.887 198 E CA -0.514 55.909 56.400 0.038 0.000 0.843 198 E CB 1.069 30.796 29.700 0.045 0.000 2.109 198 E HN -0.044 nan 8.360 nan 0.000 0.407 199 M N 0.054 119.675 119.600 0.035 0.000 2.317 199 M HA 0.404 4.884 4.480 0.000 0.000 0.218 199 M C -1.319 174.998 176.300 0.030 0.000 1.049 199 M CA -0.119 55.199 55.300 0.030 0.000 1.855 199 M CB 0.678 33.297 32.600 0.031 0.000 1.158 199 M HN 0.253 nan 8.290 nan 0.000 0.904 200 L N 1.827 123.067 121.223 0.028 0.000 2.255 200 L HA 0.564 4.904 4.340 0.000 0.000 0.289 200 L C -0.116 176.771 176.870 0.029 0.000 1.046 200 L CA -0.995 53.860 54.840 0.026 0.000 0.816 200 L CB 0.535 42.607 42.059 0.022 0.000 1.197 200 L HN 0.724 nan 8.230 nan 0.000 0.427 201 A N 0.000 122.838 122.820 0.030 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.056 52.037 0.032 0.000 0.836 201 A CB 0.000 19.022 19.000 0.036 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486