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 3ekl_1_A DATA FIRST_RESID 2 DATA SEQUENCE PIATPEVYAE MLGQAKQNSY AFPAINCTSS ETVNAAIKGF ADAGSDGIIQ DATA SEQUENCE FSTGGAEFGS GLGVKDMVTG AVALAEFTHV IAAKYPVNVA LHTDHCPKDK DATA SEQUENCE LDSYVRPLLA ISAQRVSKGG NPLFQSHMWD GSAVPIDENL AIAQELLKAA DATA SEQUENCE AAAKIILEIE IGVVGGXXXX XXXXXXXXLY TSPEDFEKTI EALGAGEHGK DATA SEQUENCE YLLAATFGNV HGVYKPGNVK LRPDILAQGQ QVAAAKLGLP ADAKPFDFVF DATA SEQUENCE HGGSGSLKSE IEEALRYGVV KMNVDTDTQY AFTRPIAGHM FTNYDGVLKV DATA SEQUENCE DGEVGVKKVY DPRSYLKKAE ASMSQRVVQA CNDLHCAGKS LTHHH 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.237 177.300 -0.104 0.000 1.155 2 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 2 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 3 I N 0.857 121.329 120.570 -0.163 0.000 2.710 3 I HA 0.195 4.366 4.170 0.001 0.000 0.286 3 I C 1.283 177.284 176.117 -0.193 0.000 1.181 3 I CA -0.113 61.031 61.300 -0.261 0.000 1.430 3 I CB 0.226 37.954 38.000 -0.454 0.000 1.367 3 I HN 0.616 nan 8.210 nan 0.000 0.577 4 A N 5.900 128.582 122.820 -0.228 0.000 2.524 4 A HA 0.311 4.632 4.320 0.001 0.000 0.250 4 A C 0.896 178.406 177.584 -0.124 0.000 1.078 4 A CA -0.297 51.635 52.037 -0.176 0.000 0.761 4 A CB -0.324 18.526 19.000 -0.250 0.000 1.012 4 A HN 0.846 nan 8.150 nan 0.000 0.500 5 T N 1.408 115.931 114.554 -0.051 0.000 2.802 5 T HA 0.299 4.650 4.350 0.001 0.000 0.305 5 T C -1.790 172.928 174.700 0.030 0.000 1.053 5 T CA -0.999 61.096 62.100 -0.009 0.000 1.058 5 T CB 0.372 69.246 68.868 0.010 0.000 0.988 5 T HN 0.347 nan 8.240 nan 0.000 0.539 6 P HA -0.081 nan 4.420 nan 0.000 0.216 6 P C 1.247 178.606 177.300 0.098 0.000 1.150 6 P CA 1.089 64.252 63.100 0.104 0.000 0.843 6 P CB 0.043 31.793 31.700 0.084 0.000 0.787 7 E N -0.891 119.346 120.200 0.062 0.000 2.072 7 E HA -0.103 4.248 4.350 0.001 0.000 0.191 7 E C 2.029 178.659 176.600 0.050 0.000 0.985 7 E CA 0.859 57.287 56.400 0.047 0.000 0.801 7 E CB -1.226 28.495 29.700 0.035 0.000 0.750 7 E HN 0.004 nan 8.360 nan 0.000 0.452 8 V N 0.450 120.395 119.914 0.052 0.000 2.343 8 V HA -0.247 3.874 4.120 0.001 0.000 0.247 8 V C 1.951 178.091 176.094 0.077 0.000 1.051 8 V CA 1.615 63.943 62.300 0.046 0.000 1.036 8 V CB -0.498 31.336 31.823 0.018 0.000 0.654 8 V HN 0.315 nan 8.190 nan 0.000 0.451 9 Y N 1.410 121.662 120.300 -0.080 0.000 2.200 9 Y HA -0.166 4.384 4.550 0.001 0.000 0.290 9 Y C 2.397 178.254 175.900 -0.071 0.000 1.137 9 Y CA 1.098 59.129 58.100 -0.114 0.000 1.163 9 Y CB -0.820 37.579 38.460 -0.101 0.000 0.988 9 Y HN 0.169 nan 8.280 nan 0.000 0.518 10 A N -0.255 122.551 122.820 -0.023 0.000 1.933 10 A HA -0.201 4.119 4.320 0.001 0.000 0.218 10 A C 2.161 179.706 177.584 -0.066 0.000 1.175 10 A CA 1.850 53.823 52.037 -0.106 0.000 0.628 10 A CB -0.727 18.247 19.000 -0.044 0.000 0.814 10 A HN 0.475 nan 8.150 nan 0.000 0.444 11 E N -0.300 119.896 120.200 -0.007 0.000 2.072 11 E HA -0.144 4.207 4.350 0.001 0.000 0.191 11 E C 1.972 178.599 176.600 0.046 0.000 0.985 11 E CA 1.516 57.928 56.400 0.020 0.000 0.801 11 E CB -0.348 29.378 29.700 0.044 0.000 0.750 11 E HN 0.617 nan 8.360 nan 0.000 0.452 12 M N -0.311 119.319 119.600 0.051 0.000 2.073 12 M HA -0.215 4.266 4.480 0.001 0.000 0.258 12 M C 2.187 178.633 176.300 0.243 0.000 1.070 12 M CA 1.607 56.992 55.300 0.141 0.000 1.103 12 M CB -0.370 32.156 32.600 -0.123 0.000 1.321 12 M HN 0.180 nan 8.290 nan 0.000 0.405 13 L N -0.961 120.289 121.223 0.045 0.000 2.093 13 L HA -0.106 4.235 4.340 0.001 0.000 0.208 13 L C 2.655 179.488 176.870 -0.063 0.000 1.085 13 L CA 1.207 56.050 54.840 0.006 0.000 0.755 13 L CB -1.197 40.745 42.059 -0.196 0.000 0.904 13 L HN 0.438 nan 8.230 nan 0.000 0.435 14 G N -1.090 107.671 108.800 -0.066 0.000 2.402 14 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 14 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 14 G C 1.549 176.396 174.900 -0.088 0.000 1.162 14 G CA 0.163 45.216 45.100 -0.078 0.000 0.777 14 G HN 0.239 nan 8.290 nan 0.000 0.539 15 Q N 0.505 120.276 119.800 -0.049 0.000 2.079 15 Q HA 0.015 4.355 4.340 0.001 0.000 0.200 15 Q C 3.007 178.786 176.000 -0.369 0.000 0.974 15 Q CA 1.345 57.111 55.803 -0.062 0.000 0.840 15 Q CB -0.660 28.145 28.738 0.112 0.000 0.898 15 Q HN 0.434 nan 8.270 nan 0.000 0.430 16 A N 1.370 123.831 122.820 -0.599 0.000 1.883 16 A HA -0.239 4.082 4.320 0.001 0.000 0.217 16 A C 2.176 179.353 177.584 -0.679 0.000 1.186 16 A CA 2.089 53.364 52.037 -1.269 0.000 0.624 16 A CB -0.412 18.054 19.000 -0.889 0.000 0.822 16 A HN 0.243 nan 8.150 nan 0.000 0.444 17 K N -0.121 120.069 120.400 -0.350 0.000 2.026 17 K HA -0.203 4.118 4.320 0.001 0.000 0.208 17 K C 2.242 178.737 176.600 -0.175 0.000 1.048 17 K CA 2.100 58.259 56.287 -0.213 0.000 0.929 17 K CB -0.400 32.007 32.500 -0.156 0.000 0.713 17 K HN 0.584 nan 8.250 nan 0.000 0.439 18 Q N -0.225 119.478 119.800 -0.162 0.000 2.170 18 Q HA -0.115 4.225 4.340 0.001 0.000 0.203 18 Q C 0.486 176.440 176.000 -0.077 0.000 0.976 18 Q CA 1.908 57.653 55.803 -0.097 0.000 0.858 18 Q CB 0.030 28.728 28.738 -0.067 0.000 0.907 18 Q HN 0.442 nan 8.270 nan 0.000 0.433 19 N N -0.868 117.761 118.700 -0.117 0.000 2.203 19 N HA 0.137 4.877 4.740 0.001 0.000 0.207 19 N C -0.932 174.579 175.510 0.001 0.000 1.130 19 N CA 0.352 53.398 53.050 -0.007 0.000 0.861 19 N CB 1.146 39.733 38.487 0.168 0.000 1.005 19 N HN -0.038 nan 8.380 nan 0.000 0.507 20 S N 0.149 115.791 115.700 -0.098 0.000 3.682 20 S HA -0.221 4.249 4.470 0.001 0.000 0.354 20 S C -0.567 174.037 174.600 0.007 0.000 1.034 20 S CA 0.939 59.102 58.200 -0.062 0.000 1.084 20 S CB -2.049 61.127 63.200 -0.041 0.000 0.903 20 S HN 0.679 nan 8.310 nan 0.000 0.470 21 Y N -1.808 118.435 120.300 -0.094 0.000 2.686 21 Y HA 0.957 5.507 4.550 0.001 0.000 0.330 21 Y C -0.224 175.553 175.900 -0.204 0.000 1.082 21 Y CA -1.029 57.004 58.100 -0.113 0.000 1.158 21 Y CB 0.777 39.167 38.460 -0.116 0.000 1.333 21 Y HN 0.295 nan 8.280 nan 0.000 0.519 22 A N 0.541 123.353 122.820 -0.014 0.000 2.569 22 A HA 0.791 5.112 4.320 0.001 0.000 0.290 22 A C -2.138 175.259 177.584 -0.311 0.000 1.136 22 A CA -0.853 51.071 52.037 -0.189 0.000 0.710 22 A CB 0.899 19.897 19.000 -0.003 0.000 1.303 22 A HN 0.594 nan 8.150 nan 0.000 0.413 23 F N 0.349 120.347 119.950 0.080 0.000 2.450 23 F HA 0.578 5.106 4.527 0.002 0.000 0.332 23 F C -2.264 173.534 175.800 -0.003 0.000 1.093 23 F CA -2.373 55.636 58.000 0.016 0.000 1.003 23 F CB 1.673 40.648 39.000 -0.043 0.000 1.151 23 F HN 0.185 nan 8.300 nan 0.000 0.474 24 P HA 0.315 nan 4.420 nan 0.000 0.281 24 P C -1.242 176.147 177.300 0.150 0.000 1.252 24 P CA -0.419 62.770 63.100 0.148 0.000 0.778 24 P CB 1.023 32.841 31.700 0.197 0.000 0.895 25 A N 5.061 127.943 122.820 0.103 0.000 2.273 25 A HA 0.510 4.830 4.320 0.001 0.000 0.320 25 A C -0.278 177.368 177.584 0.104 0.000 1.358 25 A CA -0.563 51.522 52.037 0.080 0.000 0.910 25 A CB -0.174 18.823 19.000 -0.003 0.000 1.159 25 A HN 0.360 nan 8.150 nan 0.000 0.526 26 I N 2.327 122.991 120.570 0.157 0.000 2.315 26 I HA 0.154 4.324 4.170 0.001 0.000 0.291 26 I C -0.076 176.093 176.117 0.087 0.000 1.006 26 I CA -0.620 60.749 61.300 0.114 0.000 1.265 26 I CB 0.619 38.678 38.000 0.100 0.000 1.387 26 I HN 0.571 nan 8.210 nan 0.000 0.475 27 N N 4.913 123.659 118.700 0.077 0.000 2.475 27 N HA 0.235 4.976 4.740 0.001 0.000 0.267 27 N C -0.696 174.868 175.510 0.089 0.000 1.169 27 N CA 0.217 53.325 53.050 0.097 0.000 0.947 27 N CB 0.637 39.172 38.487 0.080 0.000 1.061 27 N HN 0.542 nan 8.380 nan 0.000 0.466 28 C N 0.299 119.713 119.300 0.190 0.000 2.779 28 C HA 0.665 5.126 4.460 0.001 0.000 0.314 28 C C 1.181 176.322 174.990 0.252 0.000 1.231 28 C CA -0.613 58.520 59.018 0.191 0.000 1.652 28 C CB 1.556 29.457 27.740 0.270 0.000 2.198 28 C HN 0.900 nan 8.230 nan 0.000 0.483 29 T N -2.678 111.928 114.554 0.087 0.000 3.186 29 T HA 0.358 4.709 4.350 0.001 0.000 0.292 29 T C -0.052 174.718 174.700 0.117 0.000 0.915 29 T CA 0.356 62.507 62.100 0.084 0.000 0.902 29 T CB -0.234 68.585 68.868 -0.082 0.000 1.192 29 T HN 1.108 nan 8.240 nan 0.000 0.563 30 S N 0.159 115.861 115.700 0.003 0.000 2.615 30 S HA 0.497 4.968 4.470 0.001 0.000 0.268 30 S C 0.945 175.430 174.600 -0.192 0.000 1.146 30 S CA -0.002 58.155 58.200 -0.071 0.000 0.818 30 S CB 1.002 64.206 63.200 0.007 0.000 1.111 30 S HN 0.345 nan 8.310 nan 0.000 0.465 31 S N 0.804 116.259 115.700 -0.408 0.000 2.370 31 S HA -0.186 4.285 4.470 0.001 0.000 0.226 31 S C 1.328 175.855 174.600 -0.121 0.000 1.033 31 S CA 1.736 59.525 58.200 -0.684 0.000 1.011 31 S CB -0.965 61.695 63.200 -0.900 0.000 0.852 31 S HN 0.772 nan 8.310 nan 0.000 0.457 32 E N 1.436 121.622 120.200 -0.024 0.000 2.072 32 E HA -0.064 4.286 4.350 0.001 0.000 0.191 32 E C 2.577 179.260 176.600 0.139 0.000 0.985 32 E CA 1.718 58.196 56.400 0.130 0.000 0.801 32 E CB -0.683 29.179 29.700 0.269 0.000 0.750 32 E HN 0.902 nan 8.360 nan 0.000 0.452 33 T N -1.392 113.156 114.554 -0.011 0.000 2.857 33 T HA -0.076 4.275 4.350 0.001 0.000 0.266 33 T C 2.088 176.800 174.700 0.019 0.000 1.048 33 T CA 0.883 62.939 62.100 -0.074 0.000 1.139 33 T CB -0.641 68.071 68.868 -0.259 0.000 0.874 33 T HN -0.034 nan 8.240 nan 0.000 0.455 34 V N 2.999 122.965 119.914 0.087 0.000 2.287 34 V HA -0.225 3.896 4.120 0.001 0.000 0.248 34 V C 2.814 178.972 176.094 0.106 0.000 1.053 34 V CA 2.066 64.461 62.300 0.157 0.000 1.027 34 V CB -0.873 31.150 31.823 0.334 0.000 0.646 34 V HN 0.492 nan 8.190 nan 0.000 0.447 35 N N 0.301 119.107 118.700 0.176 0.000 2.120 35 N HA -0.130 4.611 4.740 0.001 0.000 0.188 35 N C 1.858 177.385 175.510 0.028 0.000 1.024 35 N CA 1.710 54.847 53.050 0.145 0.000 0.852 35 N CB -0.497 38.119 38.487 0.216 0.000 1.003 35 N HN 0.511 nan 8.380 nan 0.000 0.424 36 A N 0.786 123.628 122.820 0.037 0.000 1.898 36 A HA 0.059 4.380 4.320 0.001 0.000 0.216 36 A C 2.359 179.846 177.584 -0.162 0.000 1.181 36 A CA 1.853 53.889 52.037 -0.003 0.000 0.620 36 A CB -0.779 18.283 19.000 0.104 0.000 0.819 36 A HN 0.315 nan 8.150 nan 0.000 0.442 37 A N 0.094 122.771 122.820 -0.238 0.000 1.873 37 A HA -0.066 4.255 4.320 0.001 0.000 0.215 37 A C 2.119 179.108 177.584 -0.990 0.000 1.186 37 A CA 1.522 53.226 52.037 -0.556 0.000 0.616 37 A CB -0.637 18.113 19.000 -0.417 0.000 0.823 37 A HN 0.488 nan 8.150 nan 0.000 0.442 38 I N -0.535 119.649 120.570 -0.644 0.000 2.226 38 I HA -0.240 3.931 4.170 0.001 0.000 0.245 38 I C 2.489 178.203 176.117 -0.671 0.000 1.100 38 I CA 1.812 62.715 61.300 -0.662 0.000 1.374 38 I CB -0.231 37.407 38.000 -0.603 0.000 1.057 38 I HN 0.266 nan 8.210 nan 0.000 0.413 39 K N 1.793 121.924 120.400 -0.448 0.000 2.097 39 K HA -0.108 4.213 4.320 0.001 0.000 0.206 39 K C 1.940 178.458 176.600 -0.137 0.000 1.049 39 K CA 1.690 57.879 56.287 -0.164 0.000 0.933 39 K CB -0.884 31.626 32.500 0.017 0.000 0.717 39 K HN 0.292 nan 8.250 nan 0.000 0.442 40 G N -0.115 108.540 108.800 -0.242 0.000 2.421 40 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 40 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 40 G C 1.495 176.365 174.900 -0.049 0.000 1.171 40 G CA 0.908 45.907 45.100 -0.169 0.000 0.775 40 G HN 0.381 nan 8.290 nan 0.000 0.543 41 F N 1.607 121.510 119.950 -0.078 0.000 2.095 41 F HA -0.089 4.439 4.527 0.001 0.000 0.298 41 F C 3.230 178.992 175.800 -0.063 0.000 1.104 41 F CA 0.546 58.504 58.000 -0.071 0.000 1.232 41 F CB -0.180 38.753 39.000 -0.111 0.000 0.987 41 F HN 0.258 nan 8.300 nan 0.000 0.475 42 A N 0.128 123.001 122.820 0.089 0.000 1.902 42 A HA -0.198 4.122 4.320 0.001 0.000 0.217 42 A C 1.760 179.393 177.584 0.083 0.000 1.181 42 A CA 2.018 54.108 52.037 0.090 0.000 0.623 42 A CB -0.752 18.356 19.000 0.181 0.000 0.818 42 A HN 0.255 nan 8.150 nan 0.000 0.443 43 D N -0.035 120.405 120.400 0.067 0.000 2.218 43 D HA 0.003 4.643 4.640 0.001 0.000 0.204 43 D C 1.847 178.178 176.300 0.053 0.000 0.976 43 D CA 1.330 55.364 54.000 0.056 0.000 0.853 43 D CB -0.218 40.606 40.800 0.040 0.000 0.939 43 D HN 0.441 nan 8.370 nan 0.000 0.481 44 A N -0.214 122.644 122.820 0.064 0.000 2.251 44 A HA 0.399 4.720 4.320 0.001 0.000 0.209 44 A C 1.645 179.257 177.584 0.046 0.000 1.187 44 A CA 0.790 52.861 52.037 0.057 0.000 0.823 44 A CB -0.310 18.736 19.000 0.077 0.000 0.846 44 A HN 0.189 nan 8.150 nan 0.000 0.486 45 G N -0.381 108.445 108.800 0.044 0.000 2.305 45 G HA2 -0.181 3.780 3.960 0.001 0.000 0.287 45 G HA3 -0.181 3.780 3.960 0.001 0.000 0.287 45 G C 0.175 175.071 174.900 -0.006 0.000 1.036 45 G CA 0.732 45.839 45.100 0.011 0.000 0.887 45 G HN 1.114 nan 8.290 nan 0.000 0.505 46 S N -0.766 114.953 115.700 0.032 0.000 2.536 46 S HA 0.606 5.076 4.470 0.001 0.000 0.298 46 S C -0.125 174.468 174.600 -0.011 0.000 1.083 46 S CA -0.714 57.506 58.200 0.034 0.000 0.995 46 S CB 1.292 64.539 63.200 0.078 0.000 1.058 46 S HN 0.233 nan 8.310 nan 0.000 0.488 47 D N 1.261 121.646 120.400 -0.024 0.000 2.377 47 D HA 0.644 5.284 4.640 0.001 0.000 0.245 47 D C 0.467 176.444 176.300 -0.538 0.000 1.196 47 D CA 0.223 54.079 54.000 -0.241 0.000 0.962 47 D CB 1.174 41.817 40.800 -0.261 0.000 1.127 47 D HN 0.749 nan 8.370 nan 0.000 0.471 48 G N -0.985 107.238 108.800 -0.962 0.000 2.506 48 G HA2 0.543 4.504 3.960 0.001 0.000 0.292 48 G HA3 0.543 4.504 3.960 0.001 0.000 0.292 48 G C -1.576 172.765 174.900 -0.932 0.000 1.425 48 G CA -0.711 43.507 45.100 -1.469 0.000 0.788 48 G HN 0.356 nan 8.290 nan 0.000 0.490 49 I N 0.773 121.032 120.570 -0.518 0.000 2.465 49 I HA 0.414 4.584 4.170 0.001 0.000 0.291 49 I C -0.604 175.559 176.117 0.078 0.000 1.014 49 I CA -0.928 60.264 61.300 -0.180 0.000 1.093 49 I CB 2.063 39.995 38.000 -0.114 0.000 1.267 49 I HN 0.151 nan 8.210 nan 0.000 0.431 50 I N 5.818 126.397 120.570 0.015 0.000 2.359 50 I HA 0.315 4.486 4.170 0.001 0.000 0.294 50 I C -0.132 175.881 176.117 -0.173 0.000 0.987 50 I CA -0.370 60.914 61.300 -0.027 0.000 1.225 50 I CB 1.423 39.377 38.000 -0.076 0.000 1.366 50 I HN 0.682 nan 8.210 nan 0.000 0.466 51 Q N 5.775 125.492 119.800 -0.138 0.000 2.397 51 Q HA 0.671 5.012 4.340 0.001 0.000 0.275 51 Q C -1.934 174.012 176.000 -0.089 0.000 1.090 51 Q CA -0.729 55.006 55.803 -0.113 0.000 0.809 51 Q CB 2.448 31.307 28.738 0.201 0.000 1.362 51 Q HN 0.400 nan 8.270 nan 0.000 0.431 52 F N 1.326 121.432 119.950 0.260 0.000 2.449 52 F HA 0.402 4.929 4.527 0.001 0.000 0.342 52 F C 0.575 176.516 175.800 0.234 0.000 1.127 52 F CA -1.042 57.101 58.000 0.239 0.000 0.975 52 F CB 2.123 41.307 39.000 0.308 0.000 1.146 52 F HN 0.734 nan 8.300 nan 0.000 0.444 53 S N -0.123 115.780 115.700 0.338 0.000 2.624 53 S HA 0.120 4.591 4.470 0.001 0.000 0.263 53 S C 1.336 175.984 174.600 0.080 0.000 1.287 53 S CA -0.021 58.311 58.200 0.220 0.000 0.990 53 S CB 1.252 64.532 63.200 0.133 0.000 0.950 53 S HN 0.789 nan 8.310 nan 0.000 0.561 54 T N -1.490 113.011 114.554 -0.090 0.000 2.720 54 T HA -0.033 4.318 4.350 0.001 0.000 0.268 54 T C 1.963 176.547 174.700 -0.194 0.000 1.037 54 T CA 1.351 63.220 62.100 -0.386 0.000 1.144 54 T CB -1.514 67.170 68.868 -0.308 0.000 0.864 54 T HN 0.854 nan 8.240 nan 0.000 0.444 55 G N 1.037 109.790 108.800 -0.077 0.000 2.408 55 G HA2 0.163 4.124 3.960 0.001 0.000 0.217 55 G HA3 0.163 4.124 3.960 0.001 0.000 0.217 55 G C 1.732 176.644 174.900 0.021 0.000 1.150 55 G CA 0.594 45.675 45.100 -0.032 0.000 0.776 55 G HN 0.668 nan 8.290 nan 0.000 0.542 56 G N 1.136 109.961 108.800 0.042 0.000 2.418 56 G HA2 0.049 4.010 3.960 0.001 0.000 0.217 56 G HA3 0.049 4.010 3.960 0.001 0.000 0.217 56 G C 2.040 177.004 174.900 0.107 0.000 1.158 56 G CA 1.518 46.676 45.100 0.097 0.000 0.771 56 G HN 0.606 nan 8.290 nan 0.000 0.545 57 A N 0.756 123.611 122.820 0.058 0.000 1.902 57 A HA -0.010 4.311 4.320 0.001 0.000 0.217 57 A C 2.151 179.724 177.584 -0.018 0.000 1.181 57 A CA 1.852 53.893 52.037 0.006 0.000 0.623 57 A CB -0.401 18.628 19.000 0.048 0.000 0.818 57 A HN 0.430 nan 8.150 nan 0.000 0.443 58 E N -1.520 118.664 120.200 -0.027 0.000 2.153 58 E HA -0.181 4.170 4.350 0.001 0.000 0.194 58 E C 1.724 178.335 176.600 0.019 0.000 0.988 58 E CA 1.244 57.633 56.400 -0.018 0.000 0.811 58 E CB -0.228 29.455 29.700 -0.028 0.000 0.746 58 E HN 0.738 nan 8.360 nan 0.000 0.466 59 F N 0.890 120.794 119.950 -0.075 0.000 2.146 59 F HA -0.022 4.506 4.527 0.002 0.000 0.298 59 F C 2.160 177.907 175.800 -0.087 0.000 1.096 59 F CA 1.664 59.621 58.000 -0.072 0.000 1.275 59 F CB -0.470 38.490 39.000 -0.068 0.000 1.008 59 F HN -0.076 nan 8.300 nan 0.000 0.480 60 G N -0.693 108.064 108.800 -0.070 0.000 2.448 60 G HA2 -0.280 3.681 3.960 0.001 0.000 0.219 60 G HA3 -0.280 3.681 3.960 0.001 0.000 0.219 60 G C 1.663 176.423 174.900 -0.234 0.000 1.127 60 G CA 1.009 45.987 45.100 -0.203 0.000 0.766 60 G HN 0.514 nan 8.290 nan 0.000 0.552 61 S N -0.402 115.196 115.700 -0.171 0.000 2.527 61 S HA 0.416 4.887 4.470 0.001 0.000 0.222 61 S C 1.203 175.707 174.600 -0.160 0.000 0.985 61 S CA 0.790 58.911 58.200 -0.131 0.000 0.921 61 S CB -0.227 62.928 63.200 -0.075 0.000 0.772 61 S HN 1.659 nan 8.310 nan 0.000 0.529 62 G N 0.618 109.272 108.800 -0.245 0.000 2.712 62 G HA2 -0.153 3.808 3.960 0.001 0.000 0.686 62 G HA3 -0.153 3.808 3.960 0.001 0.000 0.686 62 G C 0.050 174.857 174.900 -0.156 0.000 1.321 62 G CA -0.349 44.607 45.100 -0.240 0.000 0.813 62 G HN 0.378 nan 8.290 nan 0.000 0.599 63 L N 1.117 122.259 121.223 -0.135 0.000 2.265 63 L HA 0.073 4.414 4.340 0.001 0.000 0.215 63 L C 2.843 179.680 176.870 -0.055 0.000 1.117 63 L CA 1.652 56.448 54.840 -0.074 0.000 0.782 63 L CB -0.341 41.686 42.059 -0.053 0.000 0.914 63 L HN 0.823 nan 8.230 nan 0.000 0.441 64 G N -1.357 107.405 108.800 -0.063 0.000 2.813 64 G HA2 0.103 4.064 3.960 0.001 0.000 0.209 64 G HA3 0.103 4.064 3.960 0.001 0.000 0.209 64 G C 1.246 176.121 174.900 -0.042 0.000 1.150 64 G CA 0.457 45.530 45.100 -0.046 0.000 0.785 64 G HN 0.216 nan 8.290 nan 0.000 0.535 65 V N -0.896 118.988 119.914 -0.050 0.000 3.054 65 V HA 0.237 4.358 4.120 0.001 0.000 0.227 65 V C 0.910 176.983 176.094 -0.036 0.000 1.252 65 V CA 0.197 62.473 62.300 -0.041 0.000 1.279 65 V CB -0.092 31.703 31.823 -0.046 0.000 1.118 65 V HN 0.282 nan 8.190 nan 0.000 0.504 66 K N 1.652 122.025 120.400 -0.045 0.000 3.278 66 K HA -0.241 4.080 4.320 0.001 0.000 0.270 66 K C -0.651 175.931 176.600 -0.029 0.000 0.955 66 K CA 0.971 57.236 56.287 -0.036 0.000 0.723 66 K CB -1.039 31.445 32.500 -0.026 0.000 1.382 66 K HN 0.664 nan 8.250 nan 0.000 0.461 67 D N -0.274 120.109 120.400 -0.028 0.000 2.593 67 D HA 0.319 4.960 4.640 0.001 0.000 0.251 67 D C 1.059 177.355 176.300 -0.007 0.000 1.140 67 D CA -0.613 53.379 54.000 -0.014 0.000 0.855 67 D CB 1.028 41.828 40.800 -0.001 0.000 1.267 67 D HN 0.029 nan 8.370 nan 0.000 0.532 68 M N 1.952 121.541 119.600 -0.018 0.000 2.086 68 M HA -0.128 4.353 4.480 0.001 0.000 0.261 68 M C 1.761 178.159 176.300 0.162 0.000 1.067 68 M CA 1.167 56.448 55.300 -0.031 0.000 1.116 68 M CB -0.052 32.406 32.600 -0.237 0.000 1.348 68 M HN 0.368 nan 8.290 nan 0.000 0.407 69 V N 0.079 120.102 119.914 0.181 0.000 2.295 69 V HA -0.253 3.868 4.120 0.001 0.000 0.246 69 V C 2.344 178.522 176.094 0.139 0.000 1.049 69 V CA 2.306 64.721 62.300 0.192 0.000 1.024 69 V CB -1.031 30.867 31.823 0.124 0.000 0.648 69 V HN 0.516 nan 8.190 nan 0.000 0.447 70 T N 0.297 114.899 114.554 0.081 0.000 2.684 70 T HA -0.149 4.202 4.350 0.001 0.000 0.267 70 T C 1.884 176.606 174.700 0.037 0.000 1.036 70 T CA 1.653 63.782 62.100 0.049 0.000 1.148 70 T CB -0.691 68.186 68.868 0.015 0.000 0.863 70 T HN 0.626 nan 8.240 nan 0.000 0.436 71 G N 0.938 109.751 108.800 0.021 0.000 2.402 71 G HA2 -0.004 3.957 3.960 0.001 0.000 0.216 71 G HA3 -0.004 3.957 3.960 0.001 0.000 0.216 71 G C 1.833 176.709 174.900 -0.040 0.000 1.162 71 G CA 0.858 45.936 45.100 -0.037 0.000 0.777 71 G HN 0.581 nan 8.290 nan 0.000 0.539 72 A N 0.120 123.010 122.820 0.117 0.000 1.898 72 A HA 0.102 4.422 4.320 0.001 0.000 0.216 72 A C 2.600 180.413 177.584 0.382 0.000 1.181 72 A CA 1.789 54.002 52.037 0.293 0.000 0.620 72 A CB -0.598 18.702 19.000 0.500 0.000 0.819 72 A HN 0.244 nan 8.150 nan 0.000 0.442 73 V N -0.147 119.935 119.914 0.281 0.000 2.307 73 V HA -0.225 3.896 4.120 0.001 0.000 0.245 73 V C 3.059 179.230 176.094 0.127 0.000 1.045 73 V CA 1.902 64.338 62.300 0.226 0.000 1.024 73 V CB -1.243 30.673 31.823 0.156 0.000 0.651 73 V HN 0.610 nan 8.190 nan 0.000 0.449 74 A N -0.203 122.657 122.820 0.068 0.000 1.877 74 A HA -0.156 4.165 4.320 0.001 0.000 0.216 74 A C 2.213 179.829 177.584 0.052 0.000 1.186 74 A CA 1.829 53.889 52.037 0.037 0.000 0.620 74 A CB -0.557 18.435 19.000 -0.013 0.000 0.822 74 A HN 0.498 nan 8.150 nan 0.000 0.443 75 L N -0.907 120.291 121.223 -0.041 0.000 2.093 75 L HA -0.153 4.188 4.340 0.001 0.000 0.208 75 L C 3.077 180.088 176.870 0.236 0.000 1.085 75 L CA 0.898 55.702 54.840 -0.061 0.000 0.755 75 L CB -0.521 41.171 42.059 -0.611 0.000 0.904 75 L HN 0.444 nan 8.230 nan 0.000 0.435 76 A N -0.265 122.718 122.820 0.272 0.000 1.902 76 A HA -0.179 4.142 4.320 0.001 0.000 0.217 76 A C 2.216 179.943 177.584 0.239 0.000 1.181 76 A CA 1.369 53.557 52.037 0.252 0.000 0.623 76 A CB -0.299 18.661 19.000 -0.067 0.000 0.818 76 A HN 0.332 nan 8.150 nan 0.000 0.443 77 E N -0.877 119.407 120.200 0.140 0.000 2.077 77 E HA -0.175 4.176 4.350 0.001 0.000 0.193 77 E C 1.763 178.459 176.600 0.159 0.000 0.989 77 E CA 1.120 57.568 56.400 0.080 0.000 0.800 77 E CB -0.540 29.182 29.700 0.037 0.000 0.746 77 E HN 0.705 nan 8.360 nan 0.000 0.452 78 F N 2.260 122.251 119.950 0.068 0.000 2.095 78 F HA -0.238 4.290 4.527 0.001 0.000 0.298 78 F C 2.333 178.193 175.800 0.101 0.000 1.104 78 F CA 2.032 60.074 58.000 0.070 0.000 1.232 78 F CB -0.453 38.578 39.000 0.052 0.000 0.987 78 F HN -0.079 nan 8.300 nan 0.000 0.475 79 T N -0.509 114.206 114.554 0.268 0.000 2.788 79 T HA -0.207 4.144 4.350 0.001 0.000 0.268 79 T C 1.805 176.498 174.700 -0.012 0.000 1.044 79 T CA 1.640 63.819 62.100 0.132 0.000 1.139 79 T CB -0.633 68.374 68.868 0.232 0.000 0.867 79 T HN 0.481 nan 8.240 nan 0.000 0.454 80 H N 0.166 119.202 119.070 -0.058 0.000 2.352 80 H HA -0.043 4.514 4.556 0.001 0.000 0.299 80 H C 2.415 177.687 175.328 -0.094 0.000 1.097 80 H CA 1.365 57.368 56.048 -0.075 0.000 1.311 80 H CB -0.175 29.547 29.762 -0.065 0.000 1.377 80 H HN 0.210 nan 8.280 nan 0.000 0.504 81 V N 1.286 121.186 119.914 -0.023 0.000 2.307 81 V HA -0.216 3.905 4.120 0.001 0.000 0.245 81 V C 2.610 178.621 176.094 -0.139 0.000 1.045 81 V CA 1.091 63.334 62.300 -0.096 0.000 1.024 81 V CB -0.305 31.430 31.823 -0.148 0.000 0.651 81 V HN 0.306 nan 8.190 nan 0.000 0.449 82 I N 0.868 121.296 120.570 -0.236 0.000 2.202 82 I HA -0.182 3.989 4.170 0.001 0.000 0.242 82 I C 2.705 178.856 176.117 0.057 0.000 1.091 82 I CA 1.987 63.205 61.300 -0.137 0.000 1.368 82 I CB -1.658 36.219 38.000 -0.205 0.000 1.058 82 I HN 0.312 nan 8.210 nan 0.000 0.410 83 A N 0.846 123.674 122.820 0.014 0.000 2.019 83 A HA -0.052 4.269 4.320 0.001 0.000 0.219 83 A C 2.479 180.100 177.584 0.062 0.000 1.164 83 A CA 1.540 53.611 52.037 0.057 0.000 0.644 83 A CB -0.636 18.318 19.000 -0.077 0.000 0.805 83 A HN 0.420 nan 8.150 nan 0.000 0.449 84 A N -0.615 122.206 122.820 0.003 0.000 2.125 84 A HA -0.085 4.236 4.320 0.001 0.000 0.219 84 A C 1.766 179.340 177.584 -0.016 0.000 1.156 84 A CA 1.440 53.470 52.037 -0.010 0.000 0.671 84 A CB -0.165 18.823 19.000 -0.020 0.000 0.794 84 A HN 0.290 nan 8.150 nan 0.000 0.459 85 K N -1.090 119.295 120.400 -0.024 0.000 2.387 85 K HA 0.204 4.525 4.320 0.001 0.000 0.198 85 K C -0.996 175.450 176.600 -0.257 0.000 1.022 85 K CA 0.110 56.310 56.287 -0.145 0.000 1.128 85 K CB -0.079 32.290 32.500 -0.219 0.000 0.853 85 K HN 0.574 nan 8.250 nan 0.000 0.523 86 Y N 1.026 121.280 120.300 -0.077 0.000 2.429 86 Y HA 0.236 4.786 4.550 0.001 0.000 0.342 86 Y C -1.802 174.013 175.900 -0.141 0.000 1.004 86 Y CA -2.410 55.636 58.100 -0.091 0.000 1.075 86 Y CB 1.789 40.212 38.460 -0.062 0.000 1.214 86 Y HN -0.108 nan 8.280 nan 0.000 0.455 87 P HA 0.088 nan 4.420 nan 0.000 0.236 87 P C -0.857 176.269 177.300 -0.290 0.000 1.709 87 P CA 0.229 63.106 63.100 -0.372 0.000 0.942 87 P CB -0.099 31.089 31.700 -0.853 0.000 1.615 88 V N -3.252 116.606 119.914 -0.092 0.000 3.102 88 V HA 0.600 4.721 4.120 0.001 0.000 0.312 88 V C -0.617 175.431 176.094 -0.076 0.000 1.135 88 V CA -1.251 61.003 62.300 -0.077 0.000 1.022 88 V CB 2.244 34.045 31.823 -0.038 0.000 1.056 88 V HN -0.123 nan 8.190 nan 0.000 0.436 89 N N 0.992 119.624 118.700 -0.113 0.000 2.455 89 N HA 0.580 5.321 4.740 0.001 0.000 0.280 89 N C -1.031 174.345 175.510 -0.224 0.000 1.055 89 N CA -0.188 52.773 53.050 -0.149 0.000 0.961 89 N CB 1.987 40.386 38.487 -0.146 0.000 1.121 89 N HN 0.636 nan 8.380 nan 0.000 0.476 90 V N 1.423 121.210 119.914 -0.212 0.000 2.407 90 V HA 0.521 4.642 4.120 0.001 0.000 0.291 90 V C 0.074 175.978 176.094 -0.318 0.000 1.018 90 V CA -0.929 61.234 62.300 -0.228 0.000 0.842 90 V CB 1.197 32.956 31.823 -0.107 0.000 0.996 90 V HN 0.740 nan 8.190 nan 0.000 0.426 91 A N 5.877 128.446 122.820 -0.419 0.000 2.306 91 A HA 0.873 5.194 4.320 0.001 0.000 0.314 91 A C -0.694 176.644 177.584 -0.410 0.000 1.164 91 A CA -0.496 51.191 52.037 -0.584 0.000 0.822 91 A CB 0.712 19.049 19.000 -1.104 0.000 1.130 91 A HN 0.806 nan 8.150 nan 0.000 0.496 92 L N 1.958 122.958 121.223 -0.373 0.000 2.295 92 L HA 0.514 4.855 4.340 0.001 0.000 0.285 92 L C -0.207 176.695 176.870 0.052 0.000 1.035 92 L CA -0.367 54.336 54.840 -0.228 0.000 0.806 92 L CB 1.496 43.307 42.059 -0.413 0.000 1.214 92 L HN 0.950 nan 8.230 nan 0.000 0.426 93 H N 0.840 119.920 119.070 0.016 0.000 2.895 93 H HA 0.556 5.113 4.556 0.001 0.000 0.373 93 H C -0.907 174.435 175.328 0.024 0.000 1.174 93 H CA -0.607 55.464 56.048 0.037 0.000 1.144 93 H CB 1.930 31.689 29.762 -0.004 0.000 1.793 93 H HN 0.570 nan 8.280 nan 0.000 0.551 94 T N 1.499 115.714 114.554 -0.564 0.000 2.824 94 T HA 0.338 4.689 4.350 0.001 0.000 0.280 94 T C -0.093 174.368 174.700 -0.399 0.000 0.995 94 T CA -0.990 60.902 62.100 -0.347 0.000 1.009 94 T CB 1.722 70.349 68.868 -0.401 0.000 0.955 94 T HN 0.519 nan 8.240 nan 0.000 0.452 95 D N 0.024 120.447 120.400 0.039 0.000 2.451 95 D HA 0.137 4.778 4.640 0.001 0.000 0.259 95 D C 0.311 176.738 176.300 0.212 0.000 1.201 95 D CA -0.559 53.528 54.000 0.145 0.000 1.028 95 D CB 0.381 41.332 40.800 0.252 0.000 1.095 95 D HN 0.631 nan 8.370 nan 0.000 0.539 96 H N -0.074 119.138 119.070 0.237 0.000 3.103 96 H HA -0.149 4.407 4.556 0.001 0.000 0.245 96 H C -0.167 175.270 175.328 0.181 0.000 0.777 96 H CA 0.474 56.630 56.048 0.180 0.000 1.463 96 H CB -0.353 29.491 29.762 0.137 0.000 1.332 96 H HN 0.107 nan 8.280 nan 0.000 0.489 97 C N 8.282 127.760 119.300 0.296 0.000 2.321 97 C HA 0.348 4.809 4.460 0.001 0.000 0.323 97 C C -2.032 173.153 174.990 0.325 0.000 1.191 97 C CA -1.662 57.548 59.018 0.320 0.000 1.455 97 C CB 0.411 28.374 27.740 0.372 0.000 2.083 97 C HN 0.616 nan 8.230 nan 0.000 0.442 98 P HA 0.181 nan 4.420 nan 0.000 0.279 98 P C 0.493 178.035 177.300 0.403 0.000 1.282 98 P CA -0.137 63.108 63.100 0.240 0.000 0.788 98 P CB 0.851 32.624 31.700 0.122 0.000 1.139 99 K N 0.431 121.098 120.400 0.445 0.000 2.074 99 K HA -0.200 4.120 4.320 0.001 0.000 0.209 99 K C 1.223 177.925 176.600 0.171 0.000 1.048 99 K CA 2.304 58.816 56.287 0.374 0.000 0.926 99 K CB -0.538 32.152 32.500 0.317 0.000 0.713 99 K HN 0.461 nan 8.250 nan 0.000 0.444 100 D N -0.246 120.235 120.400 0.134 0.000 2.363 100 D HA -0.095 4.546 4.640 0.001 0.000 0.226 100 D C 0.726 177.070 176.300 0.072 0.000 1.020 100 D CA 0.772 54.819 54.000 0.079 0.000 0.892 100 D CB 0.162 40.996 40.800 0.057 0.000 0.900 100 D HN 0.238 nan 8.370 nan 0.000 0.531 101 K N -0.351 120.112 120.400 0.105 0.000 2.374 101 K HA 0.273 4.594 4.320 0.001 0.000 0.202 101 K C 1.841 178.515 176.600 0.123 0.000 1.040 101 K CA -0.243 56.105 56.287 0.101 0.000 1.085 101 K CB 0.659 33.217 32.500 0.096 0.000 0.873 101 K HN 0.056 nan 8.250 nan 0.000 0.539 102 L N 1.352 122.636 121.223 0.102 0.000 2.042 102 L HA -0.237 4.104 4.340 0.001 0.000 0.210 102 L C 1.366 178.238 176.870 0.003 0.000 1.076 102 L CA 1.318 56.181 54.840 0.037 0.000 0.749 102 L CB -0.246 41.772 42.059 -0.067 0.000 0.893 102 L HN 0.188 nan 8.230 nan 0.000 0.432 103 D N -0.898 119.504 120.400 0.004 0.000 2.312 103 D HA -0.085 4.556 4.640 0.001 0.000 0.211 103 D C 1.849 178.159 176.300 0.016 0.000 0.964 103 D CA 1.330 55.327 54.000 -0.006 0.000 0.877 103 D CB 0.133 40.928 40.800 -0.008 0.000 0.924 103 D HN 0.377 nan 8.370 nan 0.000 0.515 104 S N -2.215 113.515 115.700 0.050 0.000 2.650 104 S HA 0.195 4.665 4.470 0.001 0.000 0.240 104 S C 0.814 175.509 174.600 0.158 0.000 1.007 104 S CA -0.692 57.550 58.200 0.070 0.000 0.984 104 S CB 0.273 63.501 63.200 0.047 0.000 0.910 104 S HN 0.368 nan 8.310 nan 0.000 0.509 105 Y N -0.291 119.983 120.300 -0.044 0.000 3.141 105 Y HA 0.259 4.810 4.550 0.001 0.000 0.143 105 Y C 1.722 177.534 175.900 -0.145 0.000 0.894 105 Y CA -0.055 58.005 58.100 -0.067 0.000 1.894 105 Y CB -0.103 38.336 38.460 -0.035 0.000 1.324 105 Y HN 0.002 nan 8.280 nan 0.000 0.280 106 V N 2.233 122.024 119.914 -0.205 0.000 2.295 106 V HA -0.264 3.856 4.120 0.001 0.000 0.246 106 V C 2.083 177.952 176.094 -0.375 0.000 1.049 106 V CA 2.389 64.407 62.300 -0.470 0.000 1.024 106 V CB -0.649 31.003 31.823 -0.286 0.000 0.648 106 V HN 0.371 nan 8.190 nan 0.000 0.447 107 R N 0.062 120.445 120.500 -0.194 0.000 2.073 107 R HA -0.117 4.224 4.340 0.001 0.000 0.234 107 R C 0.110 176.340 176.300 -0.117 0.000 1.134 107 R CA 1.901 57.915 56.100 -0.144 0.000 0.952 107 R CB -1.755 28.484 30.300 -0.100 0.000 0.850 107 R HN 0.479 nan 8.270 nan 0.000 0.433 108 P HA -0.129 nan 4.420 nan 0.000 0.217 108 P C 1.184 178.448 177.300 -0.060 0.000 1.150 108 P CA 1.227 64.297 63.100 -0.050 0.000 0.832 108 P CB -0.031 31.662 31.700 -0.013 0.000 0.787 109 L N -1.549 119.587 121.223 -0.146 0.000 2.056 109 L HA -0.135 4.206 4.340 0.001 0.000 0.207 109 L C 2.520 179.363 176.870 -0.044 0.000 1.078 109 L CA 1.138 55.907 54.840 -0.118 0.000 0.749 109 L CB -0.938 40.921 42.059 -0.333 0.000 0.901 109 L HN -0.059 nan 8.230 nan 0.000 0.433 110 L N -0.320 120.806 121.223 -0.161 0.000 2.042 110 L HA -0.229 4.112 4.340 0.001 0.000 0.210 110 L C 2.866 179.750 176.870 0.023 0.000 1.076 110 L CA 1.253 56.079 54.840 -0.024 0.000 0.749 110 L CB -0.639 41.378 42.059 -0.070 0.000 0.893 110 L HN 0.263 nan 8.230 nan 0.000 0.432 111 A N 0.065 122.881 122.820 -0.007 0.000 1.933 111 A HA -0.184 4.137 4.320 0.001 0.000 0.218 111 A C 2.188 179.791 177.584 0.031 0.000 1.175 111 A CA 1.463 53.506 52.037 0.009 0.000 0.628 111 A CB -0.625 18.373 19.000 -0.004 0.000 0.814 111 A HN 0.364 nan 8.150 nan 0.000 0.444 112 I N -0.435 120.162 120.570 0.045 0.000 2.179 112 I HA -0.231 3.939 4.170 0.001 0.000 0.242 112 I C 2.682 178.844 176.117 0.075 0.000 1.088 112 I CA 1.539 62.876 61.300 0.062 0.000 1.357 112 I CB -0.232 37.819 38.000 0.085 0.000 1.051 112 I HN 0.228 nan 8.210 nan 0.000 0.409 113 S N 0.489 116.255 115.700 0.109 0.000 2.383 113 S HA -0.108 4.363 4.470 0.001 0.000 0.227 113 S C 2.242 176.890 174.600 0.079 0.000 1.026 113 S CA 1.158 59.426 58.200 0.113 0.000 0.981 113 S CB -0.294 63.009 63.200 0.171 0.000 0.818 113 S HN 0.529 nan 8.310 nan 0.000 0.472 114 A N 1.403 124.264 122.820 0.068 0.000 1.908 114 A HA -0.189 4.131 4.320 0.001 0.000 0.218 114 A C 2.137 179.744 177.584 0.039 0.000 1.181 114 A CA 1.522 53.589 52.037 0.050 0.000 0.627 114 A CB -0.641 18.381 19.000 0.038 0.000 0.818 114 A HN 0.409 nan 8.150 nan 0.000 0.445 115 Q N 0.011 119.832 119.800 0.035 0.000 2.050 115 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 115 Q C 2.287 178.303 176.000 0.026 0.000 0.980 115 Q CA 1.814 57.633 55.803 0.027 0.000 0.840 115 Q CB -0.241 28.511 28.738 0.023 0.000 0.898 115 Q HN 0.736 nan 8.270 nan 0.000 0.424 116 R N -0.648 119.870 120.500 0.031 0.000 2.091 116 R HA -0.103 4.237 4.340 0.001 0.000 0.238 116 R C 2.428 178.745 176.300 0.028 0.000 1.136 116 R CA 1.486 57.601 56.100 0.026 0.000 0.959 116 R CB -0.376 29.940 30.300 0.027 0.000 0.856 116 R HN 0.096 nan 8.270 nan 0.000 0.437 117 V N 1.001 120.937 119.914 0.037 0.000 2.490 117 V HA -0.227 3.893 4.120 0.001 0.000 0.250 117 V C 2.233 178.344 176.094 0.029 0.000 1.061 117 V CA 2.134 64.456 62.300 0.036 0.000 1.064 117 V CB -0.310 31.541 31.823 0.045 0.000 0.670 117 V HN 0.489 nan 8.190 nan 0.000 0.461 118 S N -1.283 114.432 115.700 0.026 0.000 2.528 118 S HA 0.038 4.509 4.470 0.001 0.000 0.219 118 S C 1.547 176.157 174.600 0.018 0.000 0.985 118 S CA 0.152 58.365 58.200 0.022 0.000 0.914 118 S CB -0.060 63.152 63.200 0.020 0.000 0.776 118 S HN 0.486 nan 8.310 nan 0.000 0.526 119 K N 0.854 121.264 120.400 0.018 0.000 2.387 119 K HA 0.289 4.609 4.320 0.001 0.000 0.198 119 K C 1.130 177.739 176.600 0.015 0.000 1.022 119 K CA 0.547 56.843 56.287 0.014 0.000 1.128 119 K CB 0.338 32.845 32.500 0.012 0.000 0.853 119 K HN 0.567 nan 8.250 nan 0.000 0.523 120 G N 1.003 109.814 108.800 0.018 0.000 2.157 120 G HA2 -0.223 3.738 3.960 0.001 0.000 0.239 120 G HA3 -0.223 3.738 3.960 0.001 0.000 0.239 120 G C 0.468 175.380 174.900 0.020 0.000 0.982 120 G CA 0.041 45.152 45.100 0.018 0.000 0.650 120 G HN 0.515 nan 8.290 nan 0.000 0.527 121 G N -0.819 107.993 108.800 0.021 0.000 2.568 121 G HA2 0.577 4.538 3.960 0.001 0.000 0.293 121 G HA3 0.577 4.538 3.960 0.001 0.000 0.293 121 G C -0.232 174.687 174.900 0.032 0.000 1.347 121 G CA -0.477 44.637 45.100 0.023 0.000 1.039 121 G HN 0.246 nan 8.290 nan 0.000 0.523 122 N N 0.378 119.100 118.700 0.037 0.000 2.443 122 N HA 0.479 5.220 4.740 0.001 0.000 0.293 122 N C -2.471 173.074 175.510 0.057 0.000 1.159 122 N CA -1.261 51.818 53.050 0.048 0.000 0.904 122 N CB 1.915 40.432 38.487 0.049 0.000 1.214 122 N HN 0.193 nan 8.380 nan 0.000 0.513 123 P HA -0.000 nan 4.420 nan 0.000 0.269 123 P C 0.992 178.348 177.300 0.093 0.000 1.215 123 P CA -0.358 62.796 63.100 0.091 0.000 0.780 123 P CB 1.023 32.787 31.700 0.107 0.000 0.898 124 L N 1.849 123.135 121.223 0.104 0.000 2.027 124 L HA 0.110 4.451 4.340 0.001 0.000 0.206 124 L C 0.656 177.496 176.870 -0.049 0.000 1.074 124 L CA 1.701 56.565 54.840 0.039 0.000 0.745 124 L CB -0.627 41.473 42.059 0.068 0.000 0.898 124 L HN 0.182 nan 8.230 nan 0.000 0.433 125 F N -1.209 118.774 119.950 0.056 0.000 2.470 125 F HA 0.364 4.892 4.527 0.001 0.000 0.329 125 F C 1.191 176.900 175.800 -0.152 0.000 1.072 125 F CA -0.497 57.447 58.000 -0.093 0.000 0.989 125 F CB 1.341 40.171 39.000 -0.283 0.000 1.193 125 F HN -0.187 nan 8.300 nan 0.000 0.481 126 Q N 0.341 120.114 119.800 -0.045 0.000 2.396 126 Q HA 0.182 4.523 4.340 0.001 0.000 0.209 126 Q C -0.450 175.619 176.000 0.114 0.000 0.906 126 Q CA 0.073 55.843 55.803 -0.056 0.000 0.927 126 Q CB 0.583 29.116 28.738 -0.342 0.000 1.069 126 Q HN 0.576 nan 8.270 nan 0.000 0.523 127 S N -0.801 114.943 115.700 0.074 0.000 2.550 127 S HA 0.600 5.071 4.470 0.001 0.000 0.270 127 S C -1.215 173.303 174.600 -0.136 0.000 1.145 127 S CA -1.064 57.251 58.200 0.191 0.000 0.852 127 S CB 1.595 65.127 63.200 0.553 0.000 1.119 127 S HN 0.073 nan 8.310 nan 0.000 0.465 128 H N 1.029 120.166 119.070 0.112 0.000 2.717 128 H HA 0.464 5.020 4.556 0.001 0.000 0.366 128 H C -1.082 174.242 175.328 -0.007 0.000 1.132 128 H CA -0.626 55.346 56.048 -0.127 0.000 1.180 128 H CB 1.925 31.616 29.762 -0.118 0.000 1.678 128 H HN 0.713 nan 8.280 nan 0.000 0.537 129 M N 3.502 123.114 119.600 0.020 0.000 2.157 129 M HA 0.157 4.638 4.480 0.001 0.000 0.354 129 M C -0.841 175.608 176.300 0.249 0.000 1.170 129 M CA -0.572 54.827 55.300 0.165 0.000 1.060 129 M CB 1.379 34.050 32.600 0.119 0.000 1.615 129 M HN 0.622 nan 8.290 nan 0.000 0.460 130 W N 7.463 128.810 121.300 0.080 0.000 2.308 130 W HA 0.273 4.934 4.660 0.002 0.000 0.311 130 W C -1.372 175.188 176.519 0.069 0.000 1.088 130 W CA -0.698 56.684 57.345 0.062 0.000 1.309 130 W CB 0.793 30.282 29.460 0.047 0.000 1.229 130 W HN 0.586 nan 8.180 nan 0.000 0.427 131 D N 4.656 124.901 120.400 -0.258 0.000 2.467 131 D HA 0.262 4.903 4.640 0.001 0.000 0.220 131 D C 0.814 176.490 176.300 -1.040 0.000 1.103 131 D CA -0.299 53.398 54.000 -0.505 0.000 0.886 131 D CB 1.013 41.785 40.800 -0.046 0.000 1.025 131 D HN 0.576 nan 8.370 nan 0.000 0.514 132 G N 1.607 109.476 108.800 -1.552 0.000 3.434 132 G HA2 -0.040 3.921 3.960 0.001 0.000 0.258 132 G HA3 -0.040 3.921 3.960 0.001 0.000 0.258 132 G C 1.321 175.935 174.900 -0.478 0.000 1.128 132 G CA 0.246 44.584 45.100 -1.271 0.000 0.792 132 G HN 0.436 nan 8.290 nan 0.000 0.539 133 S N 0.230 115.701 115.700 -0.381 0.000 2.442 133 S HA 0.028 4.499 4.470 0.001 0.000 0.236 133 S C 2.258 176.771 174.600 -0.146 0.000 1.007 133 S CA 1.131 59.198 58.200 -0.222 0.000 0.965 133 S CB -0.069 63.016 63.200 -0.191 0.000 0.773 133 S HN 0.430 nan 8.310 nan 0.000 0.504 134 A N 1.056 123.800 122.820 -0.127 0.000 2.238 134 A HA 0.504 4.824 4.320 0.001 0.000 0.208 134 A C 0.987 178.552 177.584 -0.032 0.000 1.177 134 A CA 0.375 52.373 52.037 -0.066 0.000 0.804 134 A CB -0.485 18.488 19.000 -0.045 0.000 0.823 134 A HN 0.854 nan 8.150 nan 0.000 0.482 135 V N -4.301 115.597 119.914 -0.027 0.000 2.994 135 V HA 0.660 4.781 4.120 0.001 0.000 0.318 135 V C -3.112 172.985 176.094 0.005 0.000 1.085 135 V CA -2.913 59.398 62.300 0.019 0.000 0.998 135 V CB 1.019 32.895 31.823 0.089 0.000 1.063 135 V HN 0.041 nan 8.190 nan 0.000 0.447 136 P HA 0.169 nan 4.420 nan 0.000 0.267 136 P C 0.755 178.063 177.300 0.013 0.000 1.200 136 P CA -0.005 63.100 63.100 0.008 0.000 0.772 136 P CB 0.447 32.156 31.700 0.015 0.000 0.855 137 I N 2.293 122.860 120.570 -0.004 0.000 2.194 137 I HA -0.284 3.887 4.170 0.001 0.000 0.246 137 I C 1.380 177.511 176.117 0.023 0.000 1.093 137 I CA 1.936 63.233 61.300 -0.006 0.000 1.355 137 I CB -0.474 37.511 38.000 -0.024 0.000 1.046 137 I HN 0.306 nan 8.210 nan 0.000 0.413 138 D N 0.001 120.416 120.400 0.025 0.000 2.117 138 D HA -0.229 4.412 4.640 0.001 0.000 0.198 138 D C 2.038 178.368 176.300 0.050 0.000 0.982 138 D CA 1.400 55.419 54.000 0.032 0.000 0.828 138 D CB -0.211 40.603 40.800 0.023 0.000 0.967 138 D HN 0.587 nan 8.370 nan 0.000 0.464 139 E N 0.714 120.951 120.200 0.061 0.000 2.072 139 E HA -0.204 4.146 4.350 0.001 0.000 0.191 139 E C 1.932 178.634 176.600 0.169 0.000 0.985 139 E CA 0.704 57.158 56.400 0.090 0.000 0.801 139 E CB 0.078 29.831 29.700 0.088 0.000 0.750 139 E HN -0.011 nan 8.360 nan 0.000 0.452 140 N N 0.903 119.719 118.700 0.193 0.000 2.061 140 N HA -0.192 4.549 4.740 0.001 0.000 0.193 140 N C 1.867 177.585 175.510 0.348 0.000 1.030 140 N CA 1.436 54.676 53.050 0.317 0.000 0.856 140 N CB -0.338 38.200 38.487 0.085 0.000 1.023 140 N HN 0.240 nan 8.380 nan 0.000 0.424 141 L N -0.283 121.038 121.223 0.164 0.000 2.313 141 L HA 0.101 4.441 4.340 0.001 0.000 0.214 141 L C 2.380 179.292 176.870 0.071 0.000 1.119 141 L CA 0.638 55.544 54.840 0.110 0.000 0.809 141 L CB -0.363 41.724 42.059 0.047 0.000 0.933 141 L HN 0.164 nan 8.230 nan 0.000 0.449 142 A N 0.727 123.583 122.820 0.061 0.000 1.873 142 A HA -0.160 4.161 4.320 0.001 0.000 0.215 142 A C 2.184 179.752 177.584 -0.027 0.000 1.186 142 A CA 1.393 53.437 52.037 0.012 0.000 0.616 142 A CB -0.537 18.468 19.000 0.009 0.000 0.823 142 A HN 0.302 nan 8.150 nan 0.000 0.442 143 I N -0.137 120.413 120.570 -0.033 0.000 2.226 143 I HA -0.277 3.893 4.170 0.001 0.000 0.245 143 I C 2.961 178.920 176.117 -0.263 0.000 1.100 143 I CA 1.022 62.177 61.300 -0.242 0.000 1.374 143 I CB -0.323 37.380 38.000 -0.496 0.000 1.057 143 I HN 0.357 nan 8.210 nan 0.000 0.413 144 A N 0.045 122.863 122.820 -0.003 0.000 1.908 144 A HA -0.303 4.018 4.320 0.001 0.000 0.218 144 A C 2.326 179.906 177.584 -0.007 0.000 1.181 144 A CA 1.958 54.050 52.037 0.093 0.000 0.627 144 A CB -0.736 18.416 19.000 0.254 0.000 0.818 144 A HN 0.519 nan 8.150 nan 0.000 0.445 145 Q N -0.144 119.640 119.800 -0.027 0.000 2.084 145 Q HA -0.270 4.071 4.340 0.001 0.000 0.202 145 Q C 1.964 177.937 176.000 -0.045 0.000 0.978 145 Q CA 2.143 57.920 55.803 -0.043 0.000 0.844 145 Q CB -0.137 28.572 28.738 -0.048 0.000 0.898 145 Q HN 0.867 nan 8.270 nan 0.000 0.426 146 E N 0.114 120.273 120.200 -0.069 0.000 2.107 146 E HA -0.155 4.196 4.350 0.001 0.000 0.191 146 E C 1.936 178.494 176.600 -0.070 0.000 0.982 146 E CA 1.087 57.444 56.400 -0.070 0.000 0.809 146 E CB -0.627 29.020 29.700 -0.088 0.000 0.756 146 E HN 0.381 nan 8.360 nan 0.000 0.459 147 L N -0.028 121.132 121.223 -0.106 0.000 2.141 147 L HA -0.078 4.263 4.340 0.001 0.000 0.209 147 L C 2.398 179.272 176.870 0.007 0.000 1.094 147 L CA 0.644 55.435 54.840 -0.080 0.000 0.763 147 L CB -0.371 41.601 42.059 -0.144 0.000 0.908 147 L HN 0.219 nan 8.230 nan 0.000 0.437 148 L N 0.314 121.553 121.223 0.026 0.000 2.046 148 L HA -0.221 4.120 4.340 0.001 0.000 0.208 148 L C 2.547 179.461 176.870 0.073 0.000 1.077 148 L CA 1.797 56.682 54.840 0.076 0.000 0.747 148 L CB -0.590 41.512 42.059 0.071 0.000 0.896 148 L HN 0.129 nan 8.230 nan 0.000 0.432 149 K N -0.700 119.726 120.400 0.042 0.000 2.026 149 K HA -0.179 4.142 4.320 0.001 0.000 0.208 149 K C 1.981 178.606 176.600 0.042 0.000 1.048 149 K CA 1.437 57.750 56.287 0.043 0.000 0.929 149 K CB -0.248 32.263 32.500 0.019 0.000 0.713 149 K HN 0.437 nan 8.250 nan 0.000 0.439 150 A N 1.016 123.852 122.820 0.026 0.000 1.902 150 A HA -0.088 4.233 4.320 0.001 0.000 0.217 150 A C 2.328 179.945 177.584 0.056 0.000 1.181 150 A CA 1.862 53.915 52.037 0.027 0.000 0.623 150 A CB -0.813 18.187 19.000 -0.000 0.000 0.818 150 A HN 0.498 nan 8.150 nan 0.000 0.443 151 A N -0.036 122.830 122.820 0.077 0.000 1.858 151 A HA 0.142 4.463 4.320 0.001 0.000 0.216 151 A C 2.544 180.195 177.584 0.112 0.000 1.190 151 A CA 2.261 54.369 52.037 0.119 0.000 0.617 151 A CB -1.181 17.909 19.000 0.150 0.000 0.827 151 A HN 1.127 nan 8.150 nan 0.000 0.443 152 A N -0.210 122.673 122.820 0.105 0.000 1.940 152 A HA 0.107 4.428 4.320 0.001 0.000 0.219 152 A C 2.440 180.071 177.584 0.079 0.000 1.176 152 A CA 2.198 54.293 52.037 0.097 0.000 0.631 152 A CB -0.958 18.102 19.000 0.100 0.000 0.814 152 A HN 1.151 nan 8.150 nan 0.000 0.446 153 A N -0.814 122.047 122.820 0.069 0.000 2.067 153 A HA 0.326 4.647 4.320 0.001 0.000 0.219 153 A C 2.039 179.659 177.584 0.059 0.000 1.158 153 A CA 1.544 53.615 52.037 0.057 0.000 0.661 153 A CB -0.517 18.511 19.000 0.046 0.000 0.801 153 A HN 1.098 nan 8.150 nan 0.000 0.452 154 A N -1.104 121.760 122.820 0.073 0.000 2.379 154 A HA 0.387 4.708 4.320 0.001 0.000 0.236 154 A C 0.774 178.412 177.584 0.089 0.000 1.272 154 A CA 0.268 52.353 52.037 0.080 0.000 0.886 154 A CB -0.325 18.732 19.000 0.095 0.000 0.962 154 A HN 0.377 nan 8.150 nan 0.000 0.504 155 K N -0.727 119.724 120.400 0.085 0.000 3.117 155 K HA -0.158 4.163 4.320 0.001 0.000 0.269 155 K C -0.720 175.947 176.600 0.111 0.000 1.098 155 K CA 0.930 57.270 56.287 0.088 0.000 0.785 155 K CB -1.972 30.572 32.500 0.074 0.000 1.242 155 K HN 0.590 nan 8.250 nan 0.000 0.491 156 I N 1.030 121.675 120.570 0.126 0.000 2.509 156 I HA 0.387 4.557 4.170 0.001 0.000 0.293 156 I C 0.623 176.840 176.117 0.166 0.000 1.020 156 I CA -1.094 60.297 61.300 0.150 0.000 1.088 156 I CB 1.747 39.842 38.000 0.159 0.000 1.267 156 I HN -0.008 nan 8.210 nan 0.000 0.430 157 I N 5.732 126.420 120.570 0.197 0.000 2.428 157 I HA 0.200 4.370 4.170 0.001 0.000 0.289 157 I C -0.477 175.780 176.117 0.233 0.000 1.019 157 I CA -0.552 60.859 61.300 0.186 0.000 1.351 157 I CB 1.451 39.525 38.000 0.122 0.000 1.412 157 I HN 0.308 nan 8.210 nan 0.000 0.513 158 L N 6.938 128.311 121.223 0.249 0.000 2.275 158 L HA 0.347 4.688 4.340 0.001 0.000 0.288 158 L C -0.069 176.994 176.870 0.322 0.000 1.046 158 L CA 0.069 55.080 54.840 0.285 0.000 0.805 158 L CB 1.191 43.407 42.059 0.262 0.000 1.193 158 L HN 0.560 nan 8.230 nan 0.000 0.426 159 E N 5.499 125.902 120.200 0.339 0.000 2.216 159 E HA 0.534 4.885 4.350 0.001 0.000 0.279 159 E C -0.970 175.795 176.600 0.275 0.000 0.997 159 E CA -0.640 55.956 56.400 0.327 0.000 0.817 159 E CB 1.129 31.061 29.700 0.388 0.000 1.096 159 E HN 0.651 nan 8.360 nan 0.000 0.393 160 I N 0.028 120.732 120.570 0.223 0.000 3.108 160 I HA 0.638 4.809 4.170 0.001 0.000 0.312 160 I C -0.937 175.175 176.117 -0.009 0.000 1.095 160 I CA -0.964 60.386 61.300 0.083 0.000 1.000 160 I CB 2.162 40.225 38.000 0.104 0.000 1.229 160 I HN 0.506 nan 8.210 nan 0.000 0.454 161 E N 3.634 123.733 120.200 -0.168 0.000 2.246 161 E HA 0.578 4.929 4.350 0.001 0.000 0.266 161 E C -1.530 174.945 176.600 -0.209 0.000 0.880 161 E CA -0.879 55.415 56.400 -0.177 0.000 0.762 161 E CB 2.368 31.931 29.700 -0.228 0.000 1.180 161 E HN 0.721 nan 8.360 nan 0.000 0.416 162 I N 1.294 121.756 120.570 -0.181 0.000 2.433 162 I HA 0.893 5.063 4.170 0.001 0.000 0.292 162 I C 0.200 176.189 176.117 -0.213 0.000 1.001 162 I CA -0.379 60.795 61.300 -0.209 0.000 1.119 162 I CB 1.568 39.419 38.000 -0.249 0.000 1.289 162 I HN 0.708 nan 8.210 nan 0.000 0.438 163 G N 3.825 112.510 108.800 -0.191 0.000 2.705 163 G HA2 -0.029 3.932 3.960 0.001 0.000 0.686 163 G HA3 -0.029 3.932 3.960 0.001 0.000 0.686 163 G C -1.007 173.786 174.900 -0.179 0.000 1.285 163 G CA -0.630 44.364 45.100 -0.177 0.000 0.800 163 G HN 0.784 nan 8.290 nan 0.000 0.611 164 V N 1.179 120.987 119.914 -0.175 0.000 2.481 164 V HA 0.556 4.676 4.120 0.001 0.000 0.286 164 V C 0.965 176.930 176.094 -0.214 0.000 1.042 164 V CA -0.802 61.396 62.300 -0.170 0.000 0.928 164 V CB 1.656 33.397 31.823 -0.137 0.000 0.986 164 V HN 0.881 nan 8.190 nan 0.000 0.462 165 V N 4.259 124.044 119.914 -0.215 0.000 2.461 165 V HA 0.488 4.609 4.120 0.001 0.000 0.275 165 V C 1.066 177.018 176.094 -0.237 0.000 1.047 165 V CA 0.041 62.165 62.300 -0.294 0.000 0.955 165 V CB 1.117 32.687 31.823 -0.421 0.000 0.988 165 V HN 1.025 nan 8.190 nan 0.000 0.471 166 G N 2.959 111.620 108.800 -0.231 0.000 2.651 166 G HA2 0.566 4.526 3.960 0.001 0.000 0.260 166 G HA3 0.566 4.526 3.960 0.001 0.000 0.260 166 G C 0.377 175.247 174.900 -0.051 0.000 1.216 166 G CA 0.382 45.397 45.100 -0.141 0.000 0.913 166 G HN 1.595 nan 8.290 nan 0.000 0.535 181 Y N -0.487 119.770 120.300 -0.071 0.000 2.328 181 Y HA 0.688 5.240 4.550 0.002 0.000 0.336 181 Y C 0.271 176.135 175.900 -0.060 0.000 0.960 181 Y CA -0.802 57.273 58.100 -0.042 0.000 1.134 181 Y CB 1.929 40.380 38.460 -0.013 0.000 1.166 181 Y HN 0.549 nan 8.280 nan 0.000 0.464 182 T N 1.965 116.539 114.554 0.033 0.000 2.940 182 T HA 0.042 4.392 4.350 0.001 0.000 0.309 182 T C 0.376 175.036 174.700 -0.067 0.000 1.056 182 T CA -0.024 61.993 62.100 -0.138 0.000 1.137 182 T CB 0.650 69.282 68.868 -0.394 0.000 0.976 182 T HN 0.625 nan 8.240 nan 0.000 0.547 183 S N 2.823 118.449 115.700 -0.124 0.000 2.586 183 S HA 0.292 4.763 4.470 0.001 0.000 0.274 183 S C -1.463 173.170 174.600 0.055 0.000 1.281 183 S CA -1.890 56.302 58.200 -0.013 0.000 1.035 183 S CB 0.795 63.982 63.200 -0.021 0.000 0.962 183 S HN 0.354 nan 8.310 nan 0.000 0.512 184 P HA -0.099 nan 4.420 nan 0.000 0.216 184 P C 1.076 178.513 177.300 0.228 0.000 1.150 184 P CA 1.037 64.313 63.100 0.294 0.000 0.837 184 P CB 0.125 31.929 31.700 0.173 0.000 0.786 185 E N -0.710 119.560 120.200 0.116 0.000 2.204 185 E HA -0.180 4.170 4.350 0.001 0.000 0.194 185 E C 1.244 177.886 176.600 0.071 0.000 0.989 185 E CA 0.842 57.296 56.400 0.091 0.000 0.824 185 E CB -0.245 29.487 29.700 0.053 0.000 0.756 185 E HN 0.141 nan 8.360 nan 0.000 0.477 186 D N -0.276 120.122 120.400 -0.003 0.000 2.117 186 D HA -0.148 4.493 4.640 0.001 0.000 0.197 186 D C 1.443 177.717 176.300 -0.044 0.000 0.987 186 D CA 0.873 54.820 54.000 -0.088 0.000 0.829 186 D CB -0.242 40.418 40.800 -0.233 0.000 0.961 186 D HN 0.187 nan 8.370 nan 0.000 0.460 187 F N 1.674 121.679 119.950 0.091 0.000 2.102 187 F HA -0.116 4.412 4.527 0.001 0.000 0.298 187 F C 2.387 178.355 175.800 0.280 0.000 1.105 187 F CA 1.181 59.296 58.000 0.192 0.000 1.239 187 F CB -0.639 38.507 39.000 0.244 0.000 0.991 187 F HN 0.101 nan 8.300 nan 0.000 0.474 188 E N 0.452 120.871 120.200 0.365 0.000 2.106 188 E HA -0.197 4.154 4.350 0.001 0.000 0.192 188 E C 1.938 178.650 176.600 0.186 0.000 0.984 188 E CA 1.186 57.733 56.400 0.246 0.000 0.806 188 E CB -0.605 29.194 29.700 0.166 0.000 0.750 188 E HN 0.393 nan 8.360 nan 0.000 0.458 189 K N 0.633 121.120 120.400 0.145 0.000 2.097 189 K HA -0.072 4.249 4.320 0.001 0.000 0.206 189 K C 2.307 178.977 176.600 0.116 0.000 1.049 189 K CA 1.858 58.204 56.287 0.099 0.000 0.933 189 K CB -0.176 32.359 32.500 0.058 0.000 0.717 189 K HN 0.118 nan 8.250 nan 0.000 0.442 190 T N 1.823 116.477 114.554 0.168 0.000 2.708 190 T HA -0.115 4.236 4.350 0.001 0.000 0.266 190 T C 1.802 176.653 174.700 0.253 0.000 1.037 190 T CA 1.001 63.216 62.100 0.192 0.000 1.146 190 T CB -0.081 68.935 68.868 0.247 0.000 0.865 190 T HN 0.056 nan 8.240 nan 0.000 0.435 191 I N 1.487 122.264 120.570 0.345 0.000 2.226 191 I HA -0.102 4.069 4.170 0.001 0.000 0.245 191 I C 2.417 178.619 176.117 0.143 0.000 1.100 191 I CA 1.424 62.867 61.300 0.239 0.000 1.374 191 I CB -1.123 36.960 38.000 0.139 0.000 1.057 191 I HN 0.415 nan 8.210 nan 0.000 0.413 192 E N 0.848 121.117 120.200 0.115 0.000 2.077 192 E HA -0.178 4.173 4.350 0.001 0.000 0.193 192 E C 2.273 178.896 176.600 0.038 0.000 0.989 192 E CA 1.465 57.906 56.400 0.069 0.000 0.800 192 E CB -0.120 29.616 29.700 0.060 0.000 0.746 192 E HN 0.487 nan 8.360 nan 0.000 0.452 193 A N 0.274 123.113 122.820 0.031 0.000 1.970 193 A HA -0.005 4.316 4.320 0.001 0.000 0.216 193 A C 1.918 179.471 177.584 -0.051 0.000 1.170 193 A CA 0.843 52.871 52.037 -0.014 0.000 0.645 193 A CB 0.060 19.054 19.000 -0.010 0.000 0.816 193 A HN 0.138 nan 8.150 nan 0.000 0.447 194 L N -2.608 118.602 121.223 -0.022 0.000 2.878 194 L HA 0.366 4.707 4.340 0.001 0.000 0.253 194 L C 1.320 178.308 176.870 0.196 0.000 1.135 194 L CA 0.210 55.025 54.840 -0.043 0.000 0.943 194 L CB -0.078 41.762 42.059 -0.365 0.000 1.307 194 L HN 0.565 nan 8.230 nan 0.000 0.545 195 G N 1.314 110.252 108.800 0.230 0.000 2.598 195 G HA2 -0.216 3.745 3.960 0.001 0.000 0.244 195 G HA3 -0.216 3.745 3.960 0.001 0.000 0.244 195 G C 0.164 175.261 174.900 0.329 0.000 1.302 195 G CA -0.001 45.288 45.100 0.315 0.000 0.903 195 G HN 0.379 nan 8.290 nan 0.000 0.575 196 A N -1.001 121.937 122.820 0.197 0.000 2.643 196 A HA 0.756 5.077 4.320 0.001 0.000 0.295 196 A C 1.670 179.240 177.584 -0.023 0.000 1.065 196 A CA 1.423 53.487 52.037 0.045 0.000 0.986 196 A CB -0.355 18.594 19.000 -0.084 0.000 1.212 196 A HN 2.899 nan 8.150 nan 0.000 0.516 197 G N 0.298 109.149 108.800 0.085 0.000 2.284 197 G HA2 -0.227 3.734 3.960 0.001 0.000 0.201 197 G HA3 -0.227 3.734 3.960 0.001 0.000 0.201 197 G C 0.890 175.786 174.900 -0.006 0.000 0.998 197 G CA 0.452 45.559 45.100 0.012 0.000 0.651 197 G HN 0.622 nan 8.290 nan 0.000 0.489 198 E N 1.202 121.347 120.200 -0.091 0.000 2.418 198 E HA -0.049 4.302 4.350 0.001 0.000 0.197 198 E C 0.889 177.270 176.600 -0.366 0.000 1.026 198 E CA 0.994 57.248 56.400 -0.243 0.000 0.862 198 E CB -0.425 29.083 29.700 -0.320 0.000 0.799 198 E HN 0.653 nan 8.360 nan 0.000 0.518 199 H N 0.581 119.698 119.070 0.079 0.000 2.505 199 H HA 0.454 5.011 4.556 0.001 0.000 0.286 199 H C 0.485 175.870 175.328 0.094 0.000 1.072 199 H CA 0.490 56.583 56.048 0.076 0.000 1.141 199 H CB 0.705 30.511 29.762 0.072 0.000 1.550 199 H HN 0.294 nan 8.280 nan 0.000 0.547 200 G N 1.415 110.306 108.800 0.152 0.000 2.841 200 G HA2 -0.149 3.812 3.960 0.001 0.000 0.684 200 G HA3 -0.149 3.812 3.960 0.001 0.000 0.684 200 G C -0.888 174.128 174.900 0.194 0.000 1.273 200 G CA -1.118 44.074 45.100 0.153 0.000 0.811 200 G HN 0.110 nan 8.290 nan 0.000 0.631 201 K N 0.678 121.148 120.400 0.117 0.000 2.401 201 K HA 0.474 4.795 4.320 0.001 0.000 0.278 201 K C 0.059 176.763 176.600 0.173 0.000 1.018 201 K CA 0.088 56.412 56.287 0.062 0.000 0.981 201 K CB 0.541 33.025 32.500 -0.027 0.000 0.933 201 K HN 0.702 nan 8.250 nan 0.000 0.477 202 Y N -0.250 120.094 120.300 0.074 0.000 2.553 202 Y HA 0.592 5.143 4.550 0.001 0.000 0.347 202 Y C -1.229 174.729 175.900 0.097 0.000 1.019 202 Y CA -1.482 56.682 58.100 0.106 0.000 1.032 202 Y CB 1.001 39.546 38.460 0.143 0.000 1.284 202 Y HN 0.233 nan 8.280 nan 0.000 0.466 203 L N 3.651 125.001 121.223 0.211 0.000 2.325 203 L HA 0.534 4.875 4.340 0.001 0.000 0.278 203 L C -1.168 175.874 176.870 0.287 0.000 1.023 203 L CA -1.115 53.812 54.840 0.145 0.000 0.811 203 L CB 1.876 44.013 42.059 0.130 0.000 1.249 203 L HN 0.662 nan 8.230 nan 0.000 0.431 204 L N 3.187 124.562 121.223 0.255 0.000 2.294 204 L HA 0.581 4.922 4.340 0.001 0.000 0.283 204 L C 0.066 177.134 176.870 0.329 0.000 1.015 204 L CA -0.242 54.770 54.840 0.287 0.000 0.831 204 L CB 1.315 43.497 42.059 0.206 0.000 1.217 204 L HN 0.650 nan 8.230 nan 0.000 0.420 205 A N 5.197 128.152 122.820 0.225 0.000 2.807 205 A HA 0.703 5.024 4.320 0.001 0.000 0.307 205 A C 0.306 177.934 177.584 0.073 0.000 1.532 205 A CA 0.043 52.195 52.037 0.191 0.000 1.215 205 A CB -0.532 18.502 19.000 0.056 0.000 1.127 205 A HN 0.913 nan 8.150 nan 0.000 0.543 206 A N 3.153 126.044 122.820 0.118 0.000 2.269 206 A HA 0.587 4.908 4.320 0.001 0.000 0.302 206 A C 0.802 178.416 177.584 0.050 0.000 1.266 206 A CA 0.073 52.103 52.037 -0.011 0.000 0.894 206 A CB -0.193 18.821 19.000 0.024 0.000 1.147 206 A HN 1.121 nan 8.150 nan 0.000 0.537 207 T N -0.170 114.363 114.554 -0.035 0.000 2.897 207 T HA 0.519 4.870 4.350 0.001 0.000 0.294 207 T C -0.240 174.466 174.700 0.011 0.000 1.004 207 T CA -0.183 61.869 62.100 -0.080 0.000 1.106 207 T CB 0.196 68.924 68.868 -0.233 0.000 0.949 207 T HN 1.183 nan 8.240 nan 0.000 0.520 208 F N -0.760 119.036 119.950 -0.256 0.000 2.605 208 F HA 0.685 5.213 4.527 0.001 0.000 0.391 208 F C 0.876 176.540 175.800 -0.226 0.000 1.429 208 F CA -0.900 57.022 58.000 -0.130 0.000 1.138 208 F CB -0.007 38.934 39.000 -0.099 0.000 1.198 208 F HN 1.043 nan 8.300 nan 0.000 0.516 209 G N 0.661 108.961 108.800 -0.833 0.000 2.163 209 G HA2 -0.277 3.684 3.960 0.001 0.000 0.213 209 G HA3 -0.277 3.684 3.960 0.001 0.000 0.213 209 G C -0.370 174.186 174.900 -0.573 0.000 0.991 209 G CA -0.324 44.307 45.100 -0.781 0.000 0.653 209 G HN 0.559 nan 8.290 nan 0.000 0.518 210 N N -0.223 118.057 118.700 -0.700 0.000 2.454 210 N HA 0.437 5.178 4.740 0.001 0.000 0.254 210 N C -0.109 175.206 175.510 -0.325 0.000 1.228 210 N CA 0.401 53.153 53.050 -0.497 0.000 0.900 210 N CB 1.545 39.749 38.487 -0.470 0.000 1.089 210 N HN 0.247 nan 8.380 nan 0.000 0.449 211 V N 1.242 121.049 119.914 -0.179 0.000 2.638 211 V HA 0.193 4.314 4.120 0.001 0.000 0.306 211 V C -0.474 175.637 176.094 0.028 0.000 1.052 211 V CA -0.781 61.457 62.300 -0.104 0.000 0.885 211 V CB 1.390 33.177 31.823 -0.060 0.000 0.999 211 V HN 0.750 nan 8.190 nan 0.000 0.424 212 H N 2.789 121.927 119.070 0.114 0.000 2.803 212 H HA 0.568 5.124 4.556 0.002 0.000 0.330 212 H C 0.765 176.179 175.328 0.144 0.000 1.057 212 H CA 1.380 57.499 56.048 0.119 0.000 1.458 212 H CB 0.923 30.727 29.762 0.070 0.000 1.470 212 H HN 1.156 nan 8.280 nan 0.000 0.560 213 G N 0.853 109.769 108.800 0.193 0.000 2.408 213 G HA2 -0.006 3.954 3.960 0.001 0.000 0.682 213 G HA3 -0.006 3.954 3.960 0.001 0.000 0.682 213 G C -1.729 173.079 174.900 -0.153 0.000 1.303 213 G CA -0.740 44.330 45.100 -0.049 0.000 0.966 213 G HN 0.607 nan 8.290 nan 0.000 0.560 214 V N 1.181 120.829 119.914 -0.443 0.000 2.483 214 V HA 0.726 4.847 4.120 0.001 0.000 0.297 214 V C -0.804 174.985 176.094 -0.507 0.000 1.027 214 V CA -0.606 61.511 62.300 -0.304 0.000 0.855 214 V CB 1.087 32.806 31.823 -0.173 0.000 0.995 214 V HN 0.755 nan 8.190 nan 0.000 0.424 215 Y N 1.908 122.201 120.300 -0.011 0.000 2.659 215 Y HA 0.566 5.116 4.550 0.001 0.000 0.333 215 Y C 0.504 176.394 175.900 -0.016 0.000 1.064 215 Y CA -1.375 56.717 58.100 -0.013 0.000 1.141 215 Y CB 1.277 39.733 38.460 -0.006 0.000 1.316 215 Y HN 0.392 nan 8.280 nan 0.000 0.509 216 K N 1.689 122.182 120.400 0.156 0.000 2.319 216 K HA 0.215 4.535 4.320 0.001 0.000 0.265 216 K C -2.543 174.106 176.600 0.081 0.000 1.000 216 K CA -1.457 54.879 56.287 0.081 0.000 0.943 216 K CB -0.112 32.422 32.500 0.056 0.000 0.950 216 K HN 0.268 nan 8.250 nan 0.000 0.485 217 P HA -0.017 nan 4.420 nan 0.000 0.269 217 P C 0.516 177.837 177.300 0.035 0.000 1.209 217 P CA 0.520 63.648 63.100 0.046 0.000 0.776 217 P CB 0.638 32.359 31.700 0.036 0.000 0.876 218 G N 1.929 110.747 108.800 0.030 0.000 2.234 218 G HA2 -0.270 3.691 3.960 0.001 0.000 0.235 218 G HA3 -0.270 3.691 3.960 0.001 0.000 0.235 218 G C 1.138 176.038 174.900 -0.000 0.000 0.997 218 G CA 0.165 45.275 45.100 0.017 0.000 0.623 218 G HN 0.547 nan 8.290 nan 0.000 0.514 219 N N 0.012 118.707 118.700 -0.009 0.000 2.124 219 N HA 0.050 4.791 4.740 0.001 0.000 0.189 219 N C 0.847 176.298 175.510 -0.099 0.000 1.050 219 N CA 1.355 54.364 53.050 -0.068 0.000 0.848 219 N CB 0.067 38.493 38.487 -0.101 0.000 1.027 219 N HN 0.287 nan 8.380 nan 0.000 0.435 220 V N 2.553 122.416 119.914 -0.085 0.000 2.521 220 V HA 0.034 4.155 4.120 0.001 0.000 0.286 220 V C 0.077 176.162 176.094 -0.014 0.000 1.034 220 V CA 0.518 62.773 62.300 -0.075 0.000 1.045 220 V CB 0.664 32.474 31.823 -0.020 0.000 0.974 220 V HN 0.227 nan 8.190 nan 0.000 0.480 221 K N 6.003 126.399 120.400 -0.006 0.000 2.562 221 K HA 0.482 4.803 4.320 0.001 0.000 0.206 221 K C -0.896 175.771 176.600 0.112 0.000 1.033 221 K CA -0.345 55.978 56.287 0.060 0.000 1.029 221 K CB 0.967 33.515 32.500 0.081 0.000 1.393 221 K HN 0.534 nan 8.250 nan 0.000 0.539 222 L N 2.289 123.567 121.223 0.092 0.000 2.416 222 L HA 0.274 4.615 4.340 0.001 0.000 0.272 222 L C 0.503 177.527 176.870 0.256 0.000 1.161 222 L CA -0.098 54.818 54.840 0.127 0.000 0.845 222 L CB 0.438 42.571 42.059 0.122 0.000 1.119 222 L HN 0.349 nan 8.230 nan 0.000 0.464 223 R N 3.493 124.235 120.500 0.404 0.000 2.494 223 R HA 0.222 4.562 4.340 0.001 0.000 0.284 223 R C -1.947 174.535 176.300 0.303 0.000 1.525 223 R CA -1.507 54.773 56.100 0.300 0.000 1.460 223 R CB 1.031 31.436 30.300 0.175 0.000 1.134 223 R HN 0.359 nan 8.270 nan 0.000 0.592 224 P HA -0.149 nan 4.420 nan 0.000 0.225 224 P C 0.691 177.988 177.300 -0.005 0.000 1.148 224 P CA 0.973 64.080 63.100 0.011 0.000 0.779 224 P CB 0.303 32.092 31.700 0.148 0.000 0.780 225 D N -0.748 119.650 120.400 -0.003 0.000 2.309 225 D HA -0.135 4.506 4.640 0.001 0.000 0.212 225 D C 1.734 177.896 176.300 -0.230 0.000 0.968 225 D CA 0.660 54.548 54.000 -0.187 0.000 0.882 225 D CB -0.465 40.283 40.800 -0.086 0.000 0.918 225 D HN -0.047 nan 8.370 nan 0.000 0.503 226 I N 0.344 120.848 120.570 -0.110 0.000 2.226 226 I HA -0.229 3.942 4.170 0.001 0.000 0.245 226 I C 2.302 178.310 176.117 -0.182 0.000 1.100 226 I CA 0.803 62.081 61.300 -0.038 0.000 1.374 226 I CB -0.842 37.248 38.000 0.150 0.000 1.057 226 I HN 0.208 nan 8.210 nan 0.000 0.413 227 L N 0.454 121.448 121.223 -0.382 0.000 2.056 227 L HA -0.144 4.197 4.340 0.001 0.000 0.207 227 L C 2.836 179.482 176.870 -0.374 0.000 1.078 227 L CA 1.229 55.732 54.840 -0.561 0.000 0.749 227 L CB -0.803 40.811 42.059 -0.742 0.000 0.901 227 L HN 0.159 nan 8.230 nan 0.000 0.433 228 A N -0.250 122.178 122.820 -0.653 0.000 1.902 228 A HA -0.290 4.031 4.320 0.001 0.000 0.217 228 A C 2.296 179.654 177.584 -0.377 0.000 1.181 228 A CA 1.921 53.523 52.037 -0.725 0.000 0.623 228 A CB -0.614 17.654 19.000 -1.221 0.000 0.818 228 A HN 0.489 nan 8.150 nan 0.000 0.443 229 Q N -0.671 118.926 119.800 -0.338 0.000 2.084 229 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 229 Q C 2.057 177.857 176.000 -0.332 0.000 0.978 229 Q CA 1.635 57.294 55.803 -0.241 0.000 0.844 229 Q CB -0.526 28.124 28.738 -0.147 0.000 0.898 229 Q HN 0.589 nan 8.270 nan 0.000 0.426 230 G N 0.434 108.836 108.800 -0.662 0.000 2.418 230 G HA2 -0.272 3.688 3.960 0.001 0.000 0.217 230 G HA3 -0.272 3.688 3.960 0.001 0.000 0.217 230 G C 1.346 176.084 174.900 -0.271 0.000 1.158 230 G CA 0.633 44.977 45.100 -1.259 0.000 0.771 230 G HN 0.314 nan 8.290 nan 0.000 0.545 231 Q N 0.188 119.955 119.800 -0.055 0.000 2.084 231 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 231 Q C 2.663 178.609 176.000 -0.091 0.000 0.978 231 Q CA 1.301 57.098 55.803 -0.010 0.000 0.844 231 Q CB -0.390 28.363 28.738 0.025 0.000 0.898 231 Q HN 0.641 nan 8.270 nan 0.000 0.426 232 Q N -0.119 119.617 119.800 -0.106 0.000 2.079 232 Q HA -0.089 4.252 4.340 0.001 0.000 0.200 232 Q C 2.315 178.276 176.000 -0.065 0.000 0.974 232 Q CA 1.234 56.985 55.803 -0.087 0.000 0.840 232 Q CB 0.000 28.684 28.738 -0.090 0.000 0.898 232 Q HN 0.151 nan 8.270 nan 0.000 0.430 233 V N 0.979 120.858 119.914 -0.058 0.000 2.295 233 V HA -0.292 3.829 4.120 0.001 0.000 0.246 233 V C 2.258 178.360 176.094 0.013 0.000 1.049 233 V CA 1.910 64.212 62.300 0.005 0.000 1.024 233 V CB -0.918 30.942 31.823 0.062 0.000 0.648 233 V HN 0.405 nan 8.190 nan 0.000 0.447 234 A N -0.117 122.693 122.820 -0.018 0.000 1.877 234 A HA -0.111 4.210 4.320 0.001 0.000 0.216 234 A C 2.438 179.936 177.584 -0.143 0.000 1.186 234 A CA 2.078 54.035 52.037 -0.134 0.000 0.620 234 A CB -0.855 17.842 19.000 -0.504 0.000 0.822 234 A HN 0.571 nan 8.150 nan 0.000 0.443 235 A N -0.080 122.658 122.820 -0.136 0.000 1.908 235 A HA 0.102 4.423 4.320 0.001 0.000 0.218 235 A C 2.517 180.060 177.584 -0.067 0.000 1.181 235 A CA 2.318 54.291 52.037 -0.107 0.000 0.627 235 A CB -1.062 17.882 19.000 -0.092 0.000 0.818 235 A HN 1.091 nan 8.150 nan 0.000 0.445 236 A N -0.255 122.537 122.820 -0.048 0.000 1.902 236 A HA -0.149 4.172 4.320 0.001 0.000 0.217 236 A C 2.069 179.642 177.584 -0.018 0.000 1.181 236 A CA 2.387 54.408 52.037 -0.027 0.000 0.623 236 A CB -0.430 18.561 19.000 -0.015 0.000 0.818 236 A HN 0.457 nan 8.150 nan 0.000 0.443 237 K N 0.219 120.611 120.400 -0.013 0.000 2.032 237 K HA -0.041 4.279 4.320 0.001 0.000 0.209 237 K C 1.463 178.056 176.600 -0.011 0.000 1.048 237 K CA 1.666 57.953 56.287 0.001 0.000 0.927 237 K CB -0.620 31.891 32.500 0.018 0.000 0.712 237 K HN 0.446 nan 8.250 nan 0.000 0.441 238 L N -0.467 120.735 121.223 -0.035 0.000 2.599 238 L HA 0.189 4.530 4.340 0.001 0.000 0.230 238 L C 0.902 177.752 176.870 -0.033 0.000 1.141 238 L CA 0.324 55.142 54.840 -0.038 0.000 0.877 238 L CB -0.340 41.678 42.059 -0.069 0.000 1.009 238 L HN 0.541 nan 8.230 nan 0.000 0.447 239 G N 0.725 109.508 108.800 -0.029 0.000 2.273 239 G HA2 -0.260 3.701 3.960 0.001 0.000 0.280 239 G HA3 -0.260 3.701 3.960 0.001 0.000 0.280 239 G C -0.246 174.634 174.900 -0.032 0.000 1.047 239 G CA -0.078 45.007 45.100 -0.025 0.000 0.869 239 G HN 0.110 nan 8.290 nan 0.000 0.502 240 L N -0.225 120.972 121.223 -0.044 0.000 2.358 240 L HA 0.708 5.049 4.340 0.001 0.000 0.268 240 L C -1.504 175.340 176.870 -0.044 0.000 1.032 240 L CA -2.267 52.544 54.840 -0.049 0.000 0.805 240 L CB 0.616 42.634 42.059 -0.069 0.000 1.253 240 L HN -0.067 nan 8.230 nan 0.000 0.452 241 P HA 0.096 nan 4.420 nan 0.000 0.268 241 P C -0.130 177.147 177.300 -0.039 0.000 1.208 241 P CA -0.107 62.972 63.100 -0.035 0.000 0.777 241 P CB 0.509 32.190 31.700 -0.032 0.000 0.875 242 A N 2.222 125.022 122.820 -0.033 0.000 2.070 242 A HA -0.174 4.147 4.320 0.001 0.000 0.220 242 A C 1.354 178.916 177.584 -0.036 0.000 1.159 242 A CA 1.838 53.853 52.037 -0.035 0.000 0.656 242 A CB -0.974 18.009 19.000 -0.029 0.000 0.800 242 A HN 0.673 nan 8.150 nan 0.000 0.453 243 D N -0.474 119.907 120.400 -0.031 0.000 2.349 243 D HA 0.376 5.017 4.640 0.001 0.000 0.214 243 D C 0.646 176.927 176.300 -0.031 0.000 1.063 243 D CA 0.406 54.392 54.000 -0.023 0.000 0.847 243 D CB -0.601 40.191 40.800 -0.013 0.000 0.933 243 D HN 0.340 nan 8.370 nan 0.000 0.513 244 A N 0.650 123.441 122.820 -0.049 0.000 2.445 244 A HA 0.337 4.658 4.320 0.001 0.000 0.242 244 A C 0.170 177.705 177.584 -0.083 0.000 1.075 244 A CA -0.225 51.770 52.037 -0.069 0.000 0.777 244 A CB 0.255 19.204 19.000 -0.085 0.000 1.013 244 A HN 0.121 nan 8.150 nan 0.000 0.493 245 K N 2.527 122.868 120.400 -0.099 0.000 2.606 245 K HA 0.300 4.621 4.320 0.001 0.000 0.196 245 K C -2.398 174.080 176.600 -0.204 0.000 1.048 245 K CA -1.279 54.938 56.287 -0.117 0.000 1.017 245 K CB 1.393 33.855 32.500 -0.063 0.000 1.413 245 K HN 0.376 nan 8.250 nan 0.000 0.568 246 P HA -0.106 nan 4.420 nan 0.000 0.223 246 P C -0.361 176.648 177.300 -0.484 0.000 1.151 246 P CA 0.795 63.650 63.100 -0.410 0.000 0.787 246 P CB 0.219 31.600 31.700 -0.532 0.000 0.788 247 F N 0.221 119.945 119.950 -0.377 0.000 2.385 247 F HA 0.270 4.797 4.527 0.001 0.000 0.336 247 F C 0.736 176.151 175.800 -0.642 0.000 1.100 247 F CA -0.946 56.705 58.000 -0.582 0.000 1.116 247 F CB 0.272 38.703 39.000 -0.948 0.000 1.166 247 F HN -0.332 nan 8.300 nan 0.000 0.511 248 D N 3.090 123.320 120.400 -0.283 0.000 2.396 248 D HA 0.250 4.891 4.640 0.001 0.000 0.225 248 D C -0.597 175.644 176.300 -0.098 0.000 1.121 248 D CA -0.024 53.855 54.000 -0.202 0.000 0.853 248 D CB 0.270 40.975 40.800 -0.159 0.000 1.043 248 D HN 0.032 nan 8.370 nan 0.000 0.500 249 F N 1.034 121.039 119.950 0.093 0.000 2.377 249 F HA 0.404 4.931 4.527 0.001 0.000 0.328 249 F C 0.615 176.503 175.800 0.146 0.000 1.094 249 F CA -0.929 57.139 58.000 0.114 0.000 1.093 249 F CB 1.034 40.089 39.000 0.091 0.000 1.214 249 F HN -0.029 nan 8.300 nan 0.000 0.518 250 V N 3.423 123.602 119.914 0.441 0.000 2.495 250 V HA 0.279 4.400 4.120 0.001 0.000 0.298 250 V C -0.966 175.431 176.094 0.505 0.000 1.031 250 V CA -0.828 61.705 62.300 0.388 0.000 0.871 250 V CB 1.724 33.758 31.823 0.351 0.000 0.988 250 V HN 0.478 nan 8.190 nan 0.000 0.432 251 F N 5.090 125.215 119.950 0.292 0.000 2.313 251 F HA 0.491 5.019 4.527 0.001 0.000 0.369 251 F C 0.435 176.361 175.800 0.210 0.000 1.109 251 F CA -0.722 57.479 58.000 0.336 0.000 1.132 251 F CB -0.083 39.096 39.000 0.298 0.000 1.291 251 F HN 0.543 nan 8.300 nan 0.000 0.496 252 H N 2.819 122.171 119.070 0.470 0.000 2.551 252 H HA 0.341 4.897 4.556 0.001 0.000 0.358 252 H C 0.966 176.472 175.328 0.297 0.000 1.151 252 H CA 0.556 56.797 56.048 0.323 0.000 1.374 252 H CB 1.267 31.147 29.762 0.197 0.000 1.473 252 H HN 0.860 nan 8.280 nan 0.000 0.574 253 G N 1.672 110.673 108.800 0.335 0.000 2.272 253 G HA2 -0.262 3.698 3.960 0.001 0.000 0.280 253 G HA3 -0.262 3.698 3.960 0.001 0.000 0.280 253 G C 1.199 176.211 174.900 0.187 0.000 1.067 253 G CA 0.437 45.690 45.100 0.255 0.000 0.902 253 G HN 0.884 nan 8.290 nan 0.000 0.500 254 G N -0.220 108.602 108.800 0.037 0.000 2.443 254 G HA2 0.201 4.162 3.960 0.001 0.000 0.219 254 G HA3 0.201 4.162 3.960 0.001 0.000 0.219 254 G C 1.138 175.972 174.900 -0.109 0.000 1.131 254 G CA 1.144 46.096 45.100 -0.246 0.000 0.775 254 G HN 0.982 nan 8.290 nan 0.000 0.547 255 S N -0.096 115.599 115.700 -0.008 0.000 2.560 255 S HA 0.404 4.875 4.470 0.001 0.000 0.284 255 S C 1.512 176.127 174.600 0.024 0.000 1.327 255 S CA 0.559 58.763 58.200 0.006 0.000 1.055 255 S CB 0.917 64.131 63.200 0.023 0.000 0.868 255 S HN 1.263 nan 8.310 nan 0.000 0.506 256 G N 2.136 110.943 108.800 0.012 0.000 2.184 256 G HA2 -0.288 3.673 3.960 0.001 0.000 0.264 256 G HA3 -0.288 3.673 3.960 0.001 0.000 0.264 256 G C 0.230 175.161 174.900 0.052 0.000 0.975 256 G CA 0.278 45.395 45.100 0.028 0.000 0.642 256 G HN 0.729 nan 8.290 nan 0.000 0.536 257 S N 0.382 116.110 115.700 0.047 0.000 2.585 257 S HA 0.575 5.046 4.470 0.001 0.000 0.273 257 S C 0.862 175.503 174.600 0.069 0.000 1.339 257 S CA -0.446 57.805 58.200 0.085 0.000 1.028 257 S CB 1.093 64.343 63.200 0.083 0.000 0.906 257 S HN 0.446 nan 8.310 nan 0.000 0.528 258 L N 2.474 123.756 121.223 0.099 0.000 2.436 258 L HA 0.243 4.583 4.340 0.001 0.000 0.265 258 L C 1.881 178.800 176.870 0.082 0.000 1.168 258 L CA -0.310 54.578 54.840 0.080 0.000 0.815 258 L CB 0.313 42.423 42.059 0.085 0.000 1.109 258 L HN 0.759 nan 8.230 nan 0.000 0.462 259 K N 0.822 121.258 120.400 0.060 0.000 2.009 259 K HA -0.211 4.110 4.320 0.001 0.000 0.210 259 K C 2.089 178.738 176.600 0.082 0.000 1.049 259 K CA 2.018 58.341 56.287 0.060 0.000 0.929 259 K CB -0.080 32.448 32.500 0.047 0.000 0.714 259 K HN 0.662 nan 8.250 nan 0.000 0.440 260 S N 0.549 116.294 115.700 0.075 0.000 2.402 260 S HA -0.181 4.289 4.470 0.001 0.000 0.233 260 S C 1.582 176.238 174.600 0.094 0.000 1.030 260 S CA 1.716 59.959 58.200 0.071 0.000 1.003 260 S CB -0.190 63.046 63.200 0.061 0.000 0.813 260 S HN 0.404 nan 8.310 nan 0.000 0.477 261 E N 0.254 120.536 120.200 0.136 0.000 2.072 261 E HA -0.032 4.318 4.350 0.001 0.000 0.190 261 E C 2.057 178.825 176.600 0.281 0.000 0.982 261 E CA 1.337 57.862 56.400 0.209 0.000 0.803 261 E CB -0.201 29.657 29.700 0.263 0.000 0.755 261 E HN 0.563 nan 8.360 nan 0.000 0.453 262 I N 1.545 122.265 120.570 0.249 0.000 2.179 262 I HA -0.255 3.916 4.170 0.001 0.000 0.242 262 I C 2.313 178.532 176.117 0.169 0.000 1.088 262 I CA 0.961 62.405 61.300 0.241 0.000 1.357 262 I CB -0.261 37.795 38.000 0.094 0.000 1.051 262 I HN 0.047 nan 8.210 nan 0.000 0.409 263 E N 0.699 120.967 120.200 0.112 0.000 2.058 263 E HA -0.292 4.059 4.350 0.001 0.000 0.194 263 E C 2.003 178.568 176.600 -0.058 0.000 0.997 263 E CA 1.387 57.817 56.400 0.051 0.000 0.801 263 E CB -0.359 29.366 29.700 0.041 0.000 0.746 263 E HN 0.564 nan 8.360 nan 0.000 0.450 264 E N 0.422 120.572 120.200 -0.084 0.000 2.072 264 E HA -0.132 4.218 4.350 0.001 0.000 0.191 264 E C 2.021 178.338 176.600 -0.471 0.000 0.985 264 E CA 0.901 57.120 56.400 -0.302 0.000 0.801 264 E CB -0.004 29.602 29.700 -0.157 0.000 0.750 264 E HN 0.189 nan 8.360 nan 0.000 0.452 265 A N 1.050 123.788 122.820 -0.137 0.000 1.902 265 A HA -0.172 4.149 4.320 0.001 0.000 0.217 265 A C 2.178 179.745 177.584 -0.029 0.000 1.181 265 A CA 1.097 53.088 52.037 -0.077 0.000 0.623 265 A CB -0.672 18.431 19.000 0.171 0.000 0.818 265 A HN 0.282 nan 8.150 nan 0.000 0.443 266 L N -1.011 120.217 121.223 0.008 0.000 2.042 266 L HA -0.215 4.126 4.340 0.001 0.000 0.210 266 L C 2.828 179.664 176.870 -0.056 0.000 1.076 266 L CA 1.510 56.360 54.840 0.017 0.000 0.749 266 L CB -0.534 41.550 42.059 0.043 0.000 0.893 266 L HN 0.379 nan 8.230 nan 0.000 0.432 267 R N -0.781 119.602 120.500 -0.196 0.000 2.152 267 R HA -0.168 4.173 4.340 0.001 0.000 0.232 267 R C 1.535 177.794 176.300 -0.069 0.000 1.117 267 R CA 1.190 57.161 56.100 -0.216 0.000 0.981 267 R CB -0.215 29.859 30.300 -0.377 0.000 0.870 267 R HN 0.351 nan 8.270 nan 0.000 0.451 268 Y N -0.857 119.459 120.300 0.027 0.000 2.468 268 Y HA 0.293 4.843 4.550 0.000 0.000 0.268 268 Y C 1.425 177.438 175.900 0.187 0.000 1.177 268 Y CA -0.091 58.046 58.100 0.062 0.000 1.265 268 Y CB 0.391 38.846 38.460 -0.009 0.000 1.103 268 Y HN 0.244 nan 8.280 nan 0.000 0.522 269 G N -0.586 108.363 108.800 0.249 0.000 2.154 269 G HA2 -0.216 3.745 3.960 0.001 0.000 0.186 269 G HA3 -0.216 3.745 3.960 0.001 0.000 0.186 269 G C -0.293 174.753 174.900 0.243 0.000 1.000 269 G CA -0.185 45.027 45.100 0.187 0.000 0.664 269 G HN 0.057 nan 8.290 nan 0.000 0.513 270 V N 1.583 121.663 119.914 0.276 0.000 2.485 270 V HA 0.299 4.420 4.120 0.001 0.000 0.287 270 V C 1.782 177.960 176.094 0.140 0.000 1.022 270 V CA 0.929 63.392 62.300 0.270 0.000 1.067 270 V CB 1.405 33.406 31.823 0.297 0.000 0.967 270 V HN 1.054 nan 8.190 nan 0.000 0.479 271 V N 1.955 121.940 119.914 0.119 0.000 3.556 271 V HA 0.456 4.577 4.120 0.001 0.000 0.287 271 V C 0.393 176.547 176.094 0.100 0.000 1.422 271 V CA 0.190 62.507 62.300 0.028 0.000 1.038 271 V CB -0.091 31.724 31.823 -0.012 0.000 0.850 271 V HN 0.734 nan 8.190 nan 0.000 0.437 272 K N 1.084 121.573 120.400 0.149 0.000 2.581 272 K HA 0.609 4.930 4.320 0.001 0.000 0.249 272 K C -1.526 175.166 176.600 0.153 0.000 0.966 272 K CA -0.611 55.766 56.287 0.149 0.000 0.811 272 K CB 2.257 34.821 32.500 0.106 0.000 1.223 272 K HN 0.320 nan 8.250 nan 0.000 0.438 273 M N 4.608 124.265 119.600 0.095 0.000 2.190 273 M HA 0.352 4.833 4.480 0.001 0.000 0.312 273 M C -1.350 174.943 176.300 -0.012 0.000 0.990 273 M CA -0.464 54.855 55.300 0.032 0.000 0.927 273 M CB 1.300 33.830 32.600 -0.117 0.000 1.571 273 M HN 0.590 nan 8.290 nan 0.000 0.427 274 N N 3.193 121.873 118.700 -0.033 0.000 2.497 274 N HA 0.395 5.135 4.740 0.001 0.000 0.271 274 N C -1.394 174.115 175.510 -0.001 0.000 1.142 274 N CA -0.441 52.587 53.050 -0.036 0.000 0.965 274 N CB 1.500 39.912 38.487 -0.125 0.000 1.077 274 N HN 0.345 nan 8.380 nan 0.000 0.462 275 V N 1.686 121.616 119.914 0.027 0.000 2.588 275 V HA 0.208 4.329 4.120 0.001 0.000 0.304 275 V C 0.089 176.212 176.094 0.048 0.000 1.042 275 V CA -0.414 61.905 62.300 0.033 0.000 0.877 275 V CB 1.840 33.681 31.823 0.029 0.000 0.996 275 V HN 0.750 nan 8.190 nan 0.000 0.425 276 D N 1.820 122.249 120.400 0.049 0.000 2.846 276 D HA -0.041 4.600 4.640 0.001 0.000 0.200 276 D C 2.016 178.333 176.300 0.030 0.000 1.421 276 D CA 1.270 55.292 54.000 0.035 0.000 1.400 276 D CB 0.248 41.066 40.800 0.031 0.000 1.461 276 D HN 0.573 nan 8.370 nan 0.000 0.352 277 T N -0.823 113.751 114.554 0.033 0.000 2.720 277 T HA -0.156 4.195 4.350 0.001 0.000 0.268 277 T C 1.368 176.102 174.700 0.056 0.000 1.037 277 T CA 1.751 63.867 62.100 0.026 0.000 1.144 277 T CB -0.522 68.346 68.868 -0.000 0.000 0.864 277 T HN -0.041 nan 8.240 nan 0.000 0.444 278 D N 1.637 122.069 120.400 0.052 0.000 2.144 278 D HA -0.042 4.599 4.640 0.001 0.000 0.200 278 D C 2.619 178.989 176.300 0.115 0.000 0.978 278 D CA 1.890 55.938 54.000 0.079 0.000 0.833 278 D CB -0.593 40.235 40.800 0.046 0.000 0.961 278 D HN 0.728 nan 8.370 nan 0.000 0.470 279 T N -1.405 113.198 114.554 0.082 0.000 2.904 279 T HA -0.088 4.262 4.350 0.001 0.000 0.267 279 T C 1.895 176.659 174.700 0.106 0.000 1.059 279 T CA 0.688 62.838 62.100 0.084 0.000 1.137 279 T CB -0.228 68.668 68.868 0.047 0.000 0.879 279 T HN 0.154 nan 8.240 nan 0.000 0.467 280 Q N -0.117 119.732 119.800 0.082 0.000 2.061 280 Q HA -0.126 4.215 4.340 0.001 0.000 0.204 280 Q C 2.077 178.169 176.000 0.153 0.000 0.984 280 Q CA 1.760 57.612 55.803 0.082 0.000 0.846 280 Q CB -0.411 28.351 28.738 0.039 0.000 0.902 280 Q HN 0.648 nan 8.270 nan 0.000 0.421 281 Y N 0.827 121.158 120.300 0.051 0.000 2.181 281 Y HA -0.228 4.323 4.550 0.002 0.000 0.288 281 Y C 2.208 178.153 175.900 0.074 0.000 1.146 281 Y CA 1.336 59.467 58.100 0.052 0.000 1.164 281 Y CB -0.380 38.094 38.460 0.023 0.000 0.982 281 Y HN 0.097 nan 8.280 nan 0.000 0.515 282 A N -0.433 122.456 122.820 0.115 0.000 1.933 282 A HA -0.213 4.108 4.320 0.001 0.000 0.218 282 A C 2.186 179.778 177.584 0.014 0.000 1.175 282 A CA 1.604 53.666 52.037 0.042 0.000 0.628 282 A CB -1.459 17.601 19.000 0.101 0.000 0.814 282 A HN 0.612 nan 8.150 nan 0.000 0.444 283 F N 0.972 120.884 119.950 -0.063 0.000 2.113 283 F HA -0.122 4.405 4.527 0.001 0.000 0.297 283 F C 2.524 178.277 175.800 -0.078 0.000 1.103 283 F CA 2.264 60.232 58.000 -0.053 0.000 1.248 283 F CB -0.364 38.617 39.000 -0.032 0.000 0.999 283 F HN 0.192 nan 8.300 nan 0.000 0.475 284 T N -0.039 114.557 114.554 0.070 0.000 2.904 284 T HA -0.124 4.227 4.350 0.001 0.000 0.267 284 T C 1.873 176.470 174.700 -0.172 0.000 1.059 284 T CA 1.068 63.152 62.100 -0.027 0.000 1.137 284 T CB -0.227 68.648 68.868 0.013 0.000 0.879 284 T HN 0.047 nan 8.240 nan 0.000 0.467 285 R N 2.131 122.432 120.500 -0.332 0.000 2.096 285 R HA -0.077 4.263 4.340 0.001 0.000 0.240 285 R C -0.800 175.409 176.300 -0.151 0.000 1.139 285 R CA 1.768 57.651 56.100 -0.362 0.000 0.952 285 R CB -1.458 28.509 30.300 -0.556 0.000 0.854 285 R HN 0.331 nan 8.270 nan 0.000 0.436 286 P HA -0.047 nan 4.420 nan 0.000 0.225 286 P C 1.181 178.472 177.300 -0.014 0.000 1.156 286 P CA 1.135 64.201 63.100 -0.055 0.000 0.787 286 P CB -0.036 31.616 31.700 -0.079 0.000 0.802 287 I N 0.118 120.644 120.570 -0.074 0.000 2.202 287 I HA -0.199 3.972 4.170 0.001 0.000 0.242 287 I C 2.549 178.645 176.117 -0.035 0.000 1.091 287 I CA 1.332 62.589 61.300 -0.070 0.000 1.368 287 I CB -0.986 36.953 38.000 -0.102 0.000 1.058 287 I HN -0.087 nan 8.210 nan 0.000 0.410 288 A N 1.322 124.141 122.820 -0.001 0.000 1.873 288 A HA -0.189 4.132 4.320 0.001 0.000 0.218 288 A C 2.460 180.208 177.584 0.273 0.000 1.193 288 A CA 2.208 54.306 52.037 0.101 0.000 0.629 288 A CB -1.587 17.518 19.000 0.174 0.000 0.826 288 A HN 0.464 nan 8.150 nan 0.000 0.447 289 G N -1.649 107.285 108.800 0.223 0.000 2.440 289 G HA2 -0.335 3.626 3.960 0.001 0.000 0.218 289 G HA3 -0.335 3.626 3.960 0.001 0.000 0.218 289 G C 1.620 176.654 174.900 0.223 0.000 1.154 289 G CA 1.267 46.510 45.100 0.239 0.000 0.767 289 G HN 0.745 nan 8.290 nan 0.000 0.552 290 H N 0.007 119.115 119.070 0.062 0.000 2.353 290 H HA -0.036 4.521 4.556 0.001 0.000 0.300 290 H C 2.529 177.860 175.328 0.005 0.000 1.090 290 H CA 1.549 57.619 56.048 0.038 0.000 1.327 290 H CB 0.055 29.834 29.762 0.028 0.000 1.383 290 H HN 0.168 nan 8.280 nan 0.000 0.508 291 M N -0.199 119.427 119.600 0.043 0.000 2.132 291 M HA -0.124 4.357 4.480 0.001 0.000 0.263 291 M C 2.361 178.594 176.300 -0.113 0.000 1.065 291 M CA 0.972 56.203 55.300 -0.115 0.000 1.122 291 M CB -1.380 31.048 32.600 -0.286 0.000 1.365 291 M HN 0.166 nan 8.290 nan 0.000 0.411 292 F N 0.847 120.809 119.950 0.020 0.000 2.084 292 F HA -0.141 4.387 4.527 0.002 0.000 0.296 292 F C 2.687 178.531 175.800 0.074 0.000 1.111 292 F CA 1.642 59.663 58.000 0.035 0.000 1.224 292 F CB -1.471 37.529 39.000 0.001 0.000 0.991 292 F HN 0.143 nan 8.300 nan 0.000 0.471 293 T N -0.395 114.294 114.554 0.224 0.000 2.699 293 T HA -0.235 4.116 4.350 0.001 0.000 0.268 293 T C 1.064 175.817 174.700 0.088 0.000 1.036 293 T CA 1.812 63.986 62.100 0.123 0.000 1.147 293 T CB -0.615 68.276 68.868 0.040 0.000 0.862 293 T HN 0.227 nan 8.240 nan 0.000 0.446 294 N N 0.616 119.302 118.700 -0.023 0.000 2.376 294 N HA 0.209 4.950 4.740 0.001 0.000 0.249 294 N C 0.966 176.428 175.510 -0.080 0.000 1.140 294 N CA -0.337 52.643 53.050 -0.116 0.000 0.870 294 N CB -0.002 38.298 38.487 -0.311 0.000 1.124 294 N HN 0.609 nan 8.380 nan 0.000 0.505 295 Y N 0.489 120.760 120.300 -0.049 0.000 2.193 295 Y HA -0.207 4.344 4.550 0.001 0.000 0.285 295 Y C 1.320 177.206 175.900 -0.023 0.000 1.166 295 Y CA 1.259 59.331 58.100 -0.046 0.000 1.181 295 Y CB -0.329 38.118 38.460 -0.022 0.000 0.976 295 Y HN 0.090 nan 8.280 nan 0.000 0.520 296 D N -0.374 119.398 120.400 -1.047 0.000 2.339 296 D HA 0.136 4.777 4.640 0.001 0.000 0.217 296 D C 1.731 177.844 176.300 -0.311 0.000 1.050 296 D CA 0.662 54.203 54.000 -0.766 0.000 0.856 296 D CB -0.149 40.082 40.800 -0.949 0.000 0.922 296 D HN 0.504 nan 8.370 nan 0.000 0.518 297 G N 0.606 109.284 108.800 -0.204 0.000 2.720 297 G HA2 0.030 3.991 3.960 0.001 0.000 0.204 297 G HA3 0.030 3.991 3.960 0.001 0.000 0.204 297 G C 1.444 176.402 174.900 0.097 0.000 1.113 297 G CA 0.408 45.480 45.100 -0.045 0.000 0.805 297 G HN 0.294 nan 8.290 nan 0.000 0.536 298 V N -1.098 118.849 119.914 0.056 0.000 3.306 298 V HA 0.438 4.559 4.120 0.001 0.000 0.264 298 V C 0.680 176.785 176.094 0.018 0.000 1.149 298 V CA 0.207 62.573 62.300 0.110 0.000 1.143 298 V CB -0.538 31.326 31.823 0.068 0.000 0.767 298 V HN 0.105 nan 8.190 nan 0.000 0.476 299 L N 0.776 121.990 121.223 -0.014 0.000 2.346 299 L HA 0.542 4.883 4.340 0.001 0.000 0.274 299 L C -0.133 176.717 176.870 -0.034 0.000 1.007 299 L CA -0.744 54.077 54.840 -0.032 0.000 0.818 299 L CB 2.027 44.082 42.059 -0.006 0.000 1.284 299 L HN -0.040 nan 8.230 nan 0.000 0.424 300 K N 2.585 122.962 120.400 -0.039 0.000 2.250 300 K HA 0.412 4.733 4.320 0.001 0.000 0.285 300 K C -1.009 175.581 176.600 -0.017 0.000 1.097 300 K CA -0.254 56.017 56.287 -0.026 0.000 0.913 300 K CB 1.056 33.535 32.500 -0.035 0.000 1.179 300 K HN 0.242 nan 8.250 nan 0.000 0.462 301 V N 3.179 123.083 119.914 -0.018 0.000 2.555 301 V HA 0.097 4.218 4.120 0.001 0.000 0.302 301 V C 0.051 176.146 176.094 0.002 0.000 1.038 301 V CA -0.728 61.572 62.300 -0.001 0.000 0.887 301 V CB 1.646 33.471 31.823 0.003 0.000 0.991 301 V HN 0.851 nan 8.190 nan 0.000 0.434 302 D N 3.764 124.172 120.400 0.013 0.000 2.772 302 D HA -0.200 4.441 4.640 0.001 0.000 0.233 302 D C 1.231 177.534 176.300 0.006 0.000 1.143 302 D CA 1.587 55.595 54.000 0.013 0.000 0.700 302 D CB -1.071 39.741 40.800 0.018 0.000 1.076 302 D HN 1.463 nan 8.370 nan 0.000 0.430 303 G N -1.045 107.757 108.800 0.003 0.000 2.176 303 G HA2 -0.315 3.646 3.960 0.001 0.000 0.253 303 G HA3 -0.315 3.646 3.960 0.001 0.000 0.253 303 G C 0.235 175.135 174.900 0.000 0.000 0.979 303 G CA 0.512 45.612 45.100 0.001 0.000 0.641 303 G HN 0.405 nan 8.290 nan 0.000 0.530 304 E N -0.511 119.688 120.200 -0.002 0.000 2.342 304 E HA 0.452 4.803 4.350 0.001 0.000 0.257 304 E C 0.814 177.417 176.600 0.006 0.000 1.150 304 E CA -0.247 56.152 56.400 -0.001 0.000 0.926 304 E CB 1.666 31.359 29.700 -0.011 0.000 1.074 304 E HN 0.338 nan 8.360 nan 0.000 0.449 305 V N 0.371 120.298 119.914 0.021 0.000 3.376 305 V HA 0.223 4.343 4.120 0.001 0.000 0.313 305 V C 0.558 176.713 176.094 0.102 0.000 1.393 305 V CA 1.114 63.441 62.300 0.045 0.000 1.125 305 V CB -0.736 31.117 31.823 0.050 0.000 1.037 305 V HN 0.851 nan 8.190 nan 0.000 0.440 306 G N 0.439 109.288 108.800 0.082 0.000 2.750 306 G HA2 -0.152 3.809 3.960 0.001 0.000 0.228 306 G HA3 -0.152 3.809 3.960 0.001 0.000 0.228 306 G C -0.527 174.467 174.900 0.157 0.000 1.367 306 G CA -0.237 44.955 45.100 0.153 0.000 0.871 306 G HN 0.900 nan 8.290 nan 0.000 0.560 307 V N 1.138 121.140 119.914 0.146 0.000 2.419 307 V HA 0.380 4.501 4.120 0.001 0.000 0.287 307 V C 1.384 177.234 176.094 -0.405 0.000 1.017 307 V CA 0.328 62.586 62.300 -0.070 0.000 0.844 307 V CB 1.264 33.050 31.823 -0.062 0.000 1.011 307 V HN 1.080 nan 8.190 nan 0.000 0.429 308 K N 4.045 124.056 120.400 -0.647 0.000 2.113 308 K HA -0.174 4.146 4.320 0.001 0.000 0.208 308 K C 1.726 177.962 176.600 -0.607 0.000 1.047 308 K CA 1.767 57.383 56.287 -1.118 0.000 0.928 308 K CB 0.109 32.282 32.500 -0.544 0.000 0.716 308 K HN 0.593 nan 8.250 nan 0.000 0.446 309 K N 0.314 120.534 120.400 -0.301 0.000 2.211 309 K HA -0.113 4.208 4.320 0.001 0.000 0.204 309 K C 1.919 178.483 176.600 -0.060 0.000 1.047 309 K CA 1.604 57.803 56.287 -0.146 0.000 0.935 309 K CB 0.050 32.499 32.500 -0.086 0.000 0.728 309 K HN 0.269 nan 8.250 nan 0.000 0.452 310 V N -1.885 118.003 119.914 -0.042 0.000 3.565 310 V HA -0.004 4.116 4.120 0.001 0.000 0.260 310 V C 1.565 177.867 176.094 0.347 0.000 1.231 310 V CA 0.080 62.488 62.300 0.180 0.000 1.100 310 V CB -0.635 31.230 31.823 0.070 0.000 0.807 310 V HN 0.287 nan 8.190 nan 0.000 0.454 311 Y N 0.041 120.451 120.300 0.184 0.000 2.462 311 Y HA 0.439 4.989 4.550 0.001 0.000 0.261 311 Y C 0.788 176.793 175.900 0.175 0.000 1.146 311 Y CA -1.407 56.816 58.100 0.205 0.000 1.283 311 Y CB -0.808 37.719 38.460 0.113 0.000 1.090 311 Y HN 0.239 nan 8.280 nan 0.000 0.526 312 D N 3.552 124.017 120.400 0.108 0.000 2.451 312 D HA -0.001 4.640 4.640 0.001 0.000 0.254 312 D C -1.698 174.552 176.300 -0.084 0.000 1.204 312 D CA -1.717 52.299 54.000 0.027 0.000 0.896 312 D CB 1.479 42.239 40.800 -0.067 0.000 1.136 312 D HN 0.104 nan 8.370 nan 0.000 0.499 313 P HA -0.134 nan 4.420 nan 0.000 0.217 313 P C 1.156 177.995 177.300 -0.769 0.000 1.148 313 P CA 1.167 63.912 63.100 -0.592 0.000 0.828 313 P CB 0.183 31.751 31.700 -0.221 0.000 0.783 314 R N -0.225 120.049 120.500 -0.378 0.000 2.127 314 R HA -0.107 4.234 4.340 0.001 0.000 0.238 314 R C 2.485 178.588 176.300 -0.328 0.000 1.134 314 R CA 1.803 57.728 56.100 -0.292 0.000 0.975 314 R CB -0.957 29.252 30.300 -0.152 0.000 0.865 314 R HN 0.359 nan 8.270 nan 0.000 0.447 315 S N 0.800 116.303 115.700 -0.327 0.000 2.356 315 S HA -0.218 4.252 4.470 0.001 0.000 0.223 315 S C 2.072 176.493 174.600 -0.299 0.000 1.032 315 S CA 1.360 59.443 58.200 -0.195 0.000 1.005 315 S CB -0.592 62.609 63.200 0.002 0.000 0.867 315 S HN 0.609 nan 8.310 nan 0.000 0.449 316 Y N 0.737 120.749 120.300 -0.481 0.000 2.397 316 Y HA 0.470 5.021 4.550 0.001 0.000 0.292 316 Y C 2.032 177.732 175.900 -0.332 0.000 1.115 316 Y CA -0.287 57.476 58.100 -0.562 0.000 1.208 316 Y CB -0.627 37.358 38.460 -0.792 0.000 1.046 316 Y HN 0.113 nan 8.280 nan 0.000 0.552 317 L N 0.694 121.607 121.223 -0.516 0.000 2.201 317 L HA -0.096 4.245 4.340 0.001 0.000 0.212 317 L C 2.274 179.002 176.870 -0.235 0.000 1.105 317 L CA 1.341 55.987 54.840 -0.323 0.000 0.775 317 L CB -0.428 41.479 42.059 -0.254 0.000 0.913 317 L HN 0.187 nan 8.230 nan 0.000 0.440 318 K N 0.179 120.461 120.400 -0.196 0.000 2.148 318 K HA -0.143 4.178 4.320 0.001 0.000 0.204 318 K C 2.061 178.593 176.600 -0.113 0.000 1.050 318 K CA 1.063 57.281 56.287 -0.116 0.000 0.942 318 K CB 0.048 32.496 32.500 -0.086 0.000 0.724 318 K HN 0.290 nan 8.250 nan 0.000 0.446 319 K N 0.471 120.790 120.400 -0.135 0.000 2.062 319 K HA -0.046 4.275 4.320 0.001 0.000 0.205 319 K C 2.227 178.714 176.600 -0.188 0.000 1.051 319 K CA 1.076 57.295 56.287 -0.112 0.000 0.941 319 K CB -0.105 32.354 32.500 -0.067 0.000 0.719 319 K HN 0.069 nan 8.250 nan 0.000 0.440 320 A N 1.924 124.537 122.820 -0.345 0.000 1.865 320 A HA -0.254 4.067 4.320 0.001 0.000 0.217 320 A C 1.981 179.290 177.584 -0.458 0.000 1.191 320 A CA 1.739 53.370 52.037 -0.677 0.000 0.623 320 A CB -0.537 17.582 19.000 -1.469 0.000 0.826 320 A HN 0.299 nan 8.150 nan 0.000 0.444 321 E N -0.419 119.627 120.200 -0.256 0.000 2.049 321 E HA -0.176 4.174 4.350 0.001 0.000 0.198 321 E C 2.357 178.960 176.600 0.005 0.000 1.007 321 E CA 1.204 57.615 56.400 0.018 0.000 0.809 321 E CB -0.347 29.382 29.700 0.049 0.000 0.749 321 E HN 0.613 nan 8.360 nan 0.000 0.450 322 A N 0.686 123.486 122.820 -0.033 0.000 1.940 322 A HA -0.232 4.088 4.320 0.001 0.000 0.219 322 A C 2.249 179.824 177.584 -0.014 0.000 1.176 322 A CA 1.923 53.950 52.037 -0.016 0.000 0.631 322 A CB -0.628 18.360 19.000 -0.020 0.000 0.814 322 A HN 0.232 nan 8.150 nan 0.000 0.446 323 S N -1.144 114.535 115.700 -0.035 0.000 2.368 323 S HA -0.157 4.314 4.470 0.001 0.000 0.224 323 S C 2.108 176.719 174.600 0.017 0.000 1.029 323 S CA 1.603 59.791 58.200 -0.020 0.000 0.988 323 S CB -0.390 62.776 63.200 -0.057 0.000 0.838 323 S HN 0.603 nan 8.310 nan 0.000 0.462 324 M N 0.865 120.496 119.600 0.052 0.000 2.159 324 M HA -0.078 4.403 4.480 0.001 0.000 0.263 324 M C 2.025 178.346 176.300 0.035 0.000 1.063 324 M CA 1.666 57.025 55.300 0.099 0.000 1.110 324 M CB -0.331 32.413 32.600 0.240 0.000 1.374 324 M HN 0.295 nan 8.290 nan 0.000 0.411 325 S N 0.610 116.317 115.700 0.012 0.000 2.370 325 S HA -0.208 4.262 4.470 0.001 0.000 0.226 325 S C 1.726 176.317 174.600 -0.016 0.000 1.033 325 S CA 1.584 59.766 58.200 -0.031 0.000 1.011 325 S CB -0.386 62.800 63.200 -0.025 0.000 0.852 325 S HN 0.615 nan 8.310 nan 0.000 0.457 326 Q N 0.229 120.031 119.800 0.003 0.000 2.096 326 Q HA -0.124 4.217 4.340 0.001 0.000 0.204 326 Q C 2.395 178.406 176.000 0.017 0.000 0.982 326 Q CA 1.269 57.079 55.803 0.011 0.000 0.850 326 Q CB -0.144 28.603 28.738 0.015 0.000 0.901 326 Q HN 0.213 nan 8.270 nan 0.000 0.422 327 R N 0.351 120.866 120.500 0.025 0.000 2.115 327 R HA -0.083 4.258 4.340 0.001 0.000 0.230 327 R C 1.867 178.182 176.300 0.025 0.000 1.111 327 R CA 1.006 57.126 56.100 0.033 0.000 0.976 327 R CB -0.458 29.874 30.300 0.054 0.000 0.870 327 R HN 0.082 nan 8.270 nan 0.000 0.445 328 V N -0.347 119.572 119.914 0.008 0.000 2.358 328 V HA -0.193 3.928 4.120 0.001 0.000 0.246 328 V C 2.270 178.391 176.094 0.045 0.000 1.047 328 V CA 1.632 63.938 62.300 0.011 0.000 1.035 328 V CB -0.369 31.396 31.823 -0.098 0.000 0.658 328 V HN 0.144 nan 8.190 nan 0.000 0.452 329 V N -0.072 119.857 119.914 0.024 0.000 2.287 329 V HA -0.383 3.738 4.120 0.001 0.000 0.248 329 V C 2.478 178.585 176.094 0.022 0.000 1.053 329 V CA 2.532 64.852 62.300 0.034 0.000 1.027 329 V CB -0.726 31.110 31.823 0.022 0.000 0.646 329 V HN 0.636 nan 8.190 nan 0.000 0.447 330 Q N -0.183 119.625 119.800 0.013 0.000 2.096 330 Q HA -0.261 4.080 4.340 0.001 0.000 0.204 330 Q C 2.282 178.274 176.000 -0.013 0.000 0.982 330 Q CA 2.192 57.993 55.803 -0.002 0.000 0.850 330 Q CB -0.284 28.457 28.738 0.005 0.000 0.901 330 Q HN 0.642 nan 8.270 nan 0.000 0.422 331 A N 0.179 123.004 122.820 0.009 0.000 1.908 331 A HA -0.221 4.100 4.320 0.001 0.000 0.218 331 A C 2.374 179.958 177.584 0.000 0.000 1.181 331 A CA 1.575 53.616 52.037 0.007 0.000 0.627 331 A CB -1.071 17.956 19.000 0.045 0.000 0.818 331 A HN 0.655 nan 8.150 nan 0.000 0.445 332 C N -0.525 118.796 119.300 0.035 0.000 2.425 332 C HA -0.109 4.351 4.460 0.001 0.000 0.277 332 C C 2.601 177.547 174.990 -0.073 0.000 1.280 332 C CA 1.089 60.118 59.018 0.017 0.000 1.744 332 C CB -1.954 25.830 27.740 0.073 0.000 1.989 332 C HN 0.729 nan 8.230 nan 0.000 0.491 333 N N 1.077 119.726 118.700 -0.085 0.000 2.058 333 N HA -0.142 4.599 4.740 0.001 0.000 0.191 333 N C 1.147 176.463 175.510 -0.322 0.000 1.037 333 N CA 1.410 54.365 53.050 -0.159 0.000 0.848 333 N CB -0.219 38.210 38.487 -0.097 0.000 1.021 333 N HN 0.475 nan 8.380 nan 0.000 0.422 334 D N 0.766 121.030 120.400 -0.227 0.000 2.182 334 D HA -0.102 4.539 4.640 0.001 0.000 0.201 334 D C 1.562 177.681 176.300 -0.301 0.000 0.986 334 D CA 0.922 54.775 54.000 -0.246 0.000 0.847 334 D CB -0.089 40.644 40.800 -0.113 0.000 0.942 334 D HN 0.310 nan 8.370 nan 0.000 0.467 335 L N -1.130 119.971 121.223 -0.205 0.000 2.607 335 L HA 0.120 4.460 4.340 0.001 0.000 0.228 335 L C -0.145 176.738 176.870 0.020 0.000 1.123 335 L CA 0.037 54.845 54.840 -0.053 0.000 0.890 335 L CB -0.274 41.773 42.059 -0.019 0.000 1.103 335 L HN 0.094 nan 8.230 nan 0.000 0.468 336 H N -2.578 116.462 119.070 -0.051 0.000 2.936 336 H HA -0.201 4.356 4.556 0.001 0.000 0.276 336 H C 1.474 176.611 175.328 -0.318 0.000 1.216 336 H CA 0.675 56.655 56.048 -0.113 0.000 1.132 336 H CB -2.044 27.689 29.762 -0.049 0.000 1.303 336 H HN 0.677 nan 8.280 nan 0.000 0.370 337 C N -1.938 117.224 119.300 -0.229 0.000 2.780 337 C HA 0.733 5.194 4.460 0.001 0.000 0.267 337 C C 1.761 176.620 174.990 -0.219 0.000 1.266 337 C CA -0.153 58.626 59.018 -0.397 0.000 1.709 337 C CB -0.792 26.816 27.740 -0.221 0.000 1.975 337 C HN 0.782 nan 8.230 nan 0.000 0.582 338 A N 1.021 123.764 122.820 -0.127 0.000 2.540 338 A HA 0.431 4.752 4.320 0.001 0.000 0.239 338 A C 1.627 179.172 177.584 -0.066 0.000 1.061 338 A CA 1.169 53.170 52.037 -0.060 0.000 0.758 338 A CB -0.884 18.093 19.000 -0.039 0.000 0.991 338 A HN 2.132 nan 8.150 nan 0.000 0.502 339 G N 1.642 110.429 108.800 -0.022 0.000 2.162 339 G HA2 -0.266 3.695 3.960 0.001 0.000 0.260 339 G HA3 -0.266 3.695 3.960 0.001 0.000 0.260 339 G C 0.518 175.426 174.900 0.014 0.000 0.976 339 G CA 0.888 46.003 45.100 0.025 0.000 0.655 339 G HN 0.853 nan 8.290 nan 0.000 0.533 340 K N 0.132 120.480 120.400 -0.085 0.000 2.469 340 K HA 0.328 4.649 4.320 0.001 0.000 0.204 340 K C 1.103 177.633 176.600 -0.117 0.000 1.047 340 K CA 0.398 56.612 56.287 -0.121 0.000 1.072 340 K CB 0.990 33.295 32.500 -0.325 0.000 0.863 340 K HN 0.302 nan 8.250 nan 0.000 0.530 341 S N 1.248 116.874 115.700 -0.124 0.000 2.573 341 S HA -0.014 4.457 4.470 0.001 0.000 0.297 341 S C 1.210 175.642 174.600 -0.280 0.000 1.280 341 S CA -0.228 57.899 58.200 -0.122 0.000 1.061 341 S CB 0.312 63.443 63.200 -0.116 0.000 0.812 341 S HN 0.292 nan 8.310 nan 0.000 0.500 342 L N 4.101 125.242 121.223 -0.137 0.000 2.622 342 L HA -0.011 4.330 4.340 0.001 0.000 0.233 342 L C 2.433 179.298 176.870 -0.009 0.000 1.156 342 L CA 1.091 55.867 54.840 -0.106 0.000 0.866 342 L CB -1.120 40.974 42.059 0.059 0.000 0.980 342 L HN 0.897 nan 8.230 nan 0.000 0.448 343 T N -5.258 109.280 114.554 -0.027 0.000 3.081 343 T HA -0.071 4.280 4.350 0.001 0.000 0.255 343 T C 0.854 175.683 174.700 0.216 0.000 1.113 343 T CA -0.161 62.028 62.100 0.149 0.000 1.082 343 T CB -0.216 68.770 68.868 0.197 0.000 0.939 343 T HN 0.371 nan 8.240 nan 0.000 0.506 344 H N 1.445 120.534 119.070 0.032 0.000 2.713 344 H HA -0.138 4.419 4.556 0.001 0.000 0.311 344 H C -0.653 174.552 175.328 -0.206 0.000 1.175 344 H CA 0.922 56.900 56.048 -0.117 0.000 1.143 344 H CB -2.409 27.396 29.762 0.072 0.000 1.434 344 H HN 0.695 nan 8.280 nan 0.000 0.418 345 H N 1.182 120.110 119.070 -0.236 0.000 2.864 345 H HA 0.184 4.740 4.556 0.001 0.000 0.281 345 H C 0.931 176.084 175.328 -0.292 0.000 1.093 345 H CA -0.000 55.955 56.048 -0.154 0.000 1.453 345 H CB 0.836 30.553 29.762 -0.076 0.000 1.462 345 H HN 0.358 nan 8.280 nan 0.000 0.480 346 H N 0.000 119.141 119.070 0.119 0.000 2.539 346 H HA 0.000 4.557 4.556 0.001 0.000 0.296 346 H CA 0.000 56.100 56.048 0.086 0.000 1.023 346 H CB 0.000 29.805 29.762 0.071 0.000 1.292 346 H HN 0.000 nan 8.280 nan 0.000 0.496