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 2ogx_1_B DATA FIRST_RESID 3 DATA SEQUENCE NSTAELEELL XQRSLTDPQL QAAAAAAADF RILPDATVIK IGGQSVIDRG DATA SEQUENCE RAAVYPLVDE IVAARKNHKL LIGTGAGTRA RHLYSIAAGL GLPAGVLAQL DATA SEQUENCE GSSVADQNAA XLGQLLAKHG IPVVGGAGLS AVPLSLAEVN AVVFSGXPPY DATA SEQUENCE KLWXRPAAEG VIPPYRTDAG CFLLAEQFGC KQXIFVKDED GLYTANPKTS DATA SEQUENCE KDATFIPRIS VDEXKAKGLH DSILEFPVLD LLQSAQHVRE VQVVNGLVPG DATA SEQUENCE NLTRALAGEH VGTIITAS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.513 175.510 0.005 0.000 1.280 3 N CA 0.000 53.053 53.050 0.005 0.000 0.885 3 N CB 0.000 38.491 38.487 0.006 0.000 1.341 4 S N -1.144 114.558 115.700 0.004 0.000 2.580 4 S HA 0.055 4.526 4.470 0.002 0.000 0.261 4 S C 1.635 176.237 174.600 0.003 0.000 1.366 4 S CA 0.283 58.485 58.200 0.004 0.000 0.996 4 S CB 0.752 63.953 63.200 0.002 0.000 0.902 4 S HN 0.147 nan 8.310 nan 0.000 0.566 5 T N 2.012 116.567 114.554 0.002 0.000 2.649 5 T HA -0.224 4.127 4.350 0.002 0.000 0.268 5 T C 2.149 176.849 174.700 -0.001 0.000 1.036 5 T CA 2.012 64.112 62.100 0.000 0.000 1.157 5 T CB -1.176 67.691 68.868 -0.002 0.000 0.861 5 T HN 0.864 nan 8.240 nan 0.000 0.445 6 A N 1.164 123.983 122.820 -0.001 0.000 1.877 6 A HA -0.164 4.157 4.320 0.002 0.000 0.216 6 A C 2.308 179.891 177.584 -0.001 0.000 1.186 6 A CA 1.876 53.912 52.037 -0.001 0.000 0.620 6 A CB -0.627 18.373 19.000 -0.001 0.000 0.822 6 A HN 0.579 nan 8.150 nan 0.000 0.443 7 E N -0.545 119.655 120.200 -0.000 0.000 2.047 7 E HA -0.190 4.161 4.350 0.002 0.000 0.191 7 E C 1.986 178.586 176.600 -0.000 0.000 0.987 7 E CA 1.438 57.838 56.400 0.000 0.000 0.799 7 E CB -0.200 29.501 29.700 0.001 0.000 0.752 7 E HN 0.436 nan 8.360 nan 0.000 0.449 8 L N 1.875 123.098 121.223 0.000 0.000 2.012 8 L HA -0.186 4.155 4.340 0.002 0.000 0.210 8 L C 2.236 179.105 176.870 -0.002 0.000 1.073 8 L CA 2.060 56.900 54.840 -0.000 0.000 0.748 8 L CB -0.625 41.434 42.059 0.001 0.000 0.891 8 L HN 0.148 nan 8.230 nan 0.000 0.431 9 E N -0.654 119.545 120.200 -0.002 0.000 2.110 9 E HA -0.248 4.103 4.350 0.002 0.000 0.193 9 E C 1.986 178.584 176.600 -0.003 0.000 0.988 9 E CA 1.402 57.800 56.400 -0.003 0.000 0.804 9 E CB -0.001 29.697 29.700 -0.004 0.000 0.745 9 E HN 0.671 nan 8.360 nan 0.000 0.458 10 E N 0.303 120.502 120.200 -0.002 0.000 2.051 10 E HA -0.195 4.156 4.350 0.002 0.000 0.192 10 E C 2.308 178.906 176.600 -0.002 0.000 0.991 10 E CA 1.026 57.425 56.400 -0.002 0.000 0.799 10 E CB -0.077 29.622 29.700 -0.002 0.000 0.748 10 E HN 0.263 nan 8.360 nan 0.000 0.449 11 L N 0.960 122.181 121.223 -0.002 0.000 2.042 11 L HA -0.146 4.195 4.340 0.002 0.000 0.210 11 L C 1.565 178.433 176.870 -0.003 0.000 1.076 11 L CA 0.541 55.380 54.840 -0.002 0.000 0.749 11 L CB -0.395 41.663 42.059 -0.002 0.000 0.893 11 L HN 0.094 nan 8.230 nan 0.000 0.432 15 R N 0.677 121.176 120.500 -0.003 0.000 2.873 15 R HA 0.547 4.888 4.340 0.002 0.000 0.264 15 R C -0.081 176.217 176.300 -0.003 0.000 1.026 15 R CA -0.657 55.441 56.100 -0.003 0.000 1.002 15 R CB 1.408 31.707 30.300 -0.003 0.000 1.174 15 R HN 0.025 nan 8.270 nan 0.000 0.488 16 S N 0.265 115.963 115.700 -0.003 0.000 2.572 16 S HA 0.067 4.538 4.470 0.002 0.000 0.279 16 S C 1.638 176.236 174.600 -0.005 0.000 1.341 16 S CA -0.450 57.748 58.200 -0.004 0.000 1.043 16 S CB 0.333 63.531 63.200 -0.003 0.000 0.887 16 S HN 0.524 nan 8.310 nan 0.000 0.516 17 L N 3.189 124.408 121.223 -0.006 0.000 2.349 17 L HA -0.078 4.263 4.340 0.002 0.000 0.220 17 L C 2.526 179.392 176.870 -0.007 0.000 1.130 17 L CA 1.477 56.313 54.840 -0.007 0.000 0.791 17 L CB -1.011 41.043 42.059 -0.009 0.000 0.918 17 L HN 0.919 nan 8.230 nan 0.000 0.444 18 T N -5.007 109.544 114.554 -0.006 0.000 3.100 18 T HA -0.046 4.305 4.350 0.002 0.000 0.253 18 T C 0.771 175.469 174.700 -0.004 0.000 1.118 18 T CA -0.305 61.791 62.100 -0.005 0.000 1.058 18 T CB -0.227 68.639 68.868 -0.005 0.000 0.953 18 T HN 0.109 nan 8.240 nan 0.000 0.515 19 D N 2.860 123.257 120.400 -0.004 0.000 2.371 19 D HA 0.120 4.761 4.640 0.002 0.000 0.256 19 D C -1.597 174.701 176.300 -0.003 0.000 1.193 19 D CA -1.976 52.022 54.000 -0.003 0.000 0.881 19 D CB 1.814 42.612 40.800 -0.003 0.000 1.143 19 D HN 0.029 nan 8.370 nan 0.000 0.473 20 P HA -0.144 nan 4.420 nan 0.000 0.217 20 P C 1.221 178.520 177.300 -0.002 0.000 1.148 20 P CA 1.073 64.171 63.100 -0.002 0.000 0.828 20 P CB 0.314 32.013 31.700 -0.002 0.000 0.783 21 Q N -0.968 118.831 119.800 -0.002 0.000 2.083 21 Q HA -0.109 4.232 4.340 0.002 0.000 0.198 21 Q C 2.083 178.083 176.000 -0.001 0.000 0.969 21 Q CA 0.903 56.706 55.803 -0.001 0.000 0.838 21 Q CB -0.597 28.140 28.738 -0.001 0.000 0.900 21 Q HN 0.240 nan 8.270 nan 0.000 0.436 22 L N 0.349 121.571 121.223 -0.002 0.000 2.027 22 L HA -0.230 4.110 4.340 0.002 0.000 0.206 22 L C 2.341 179.210 176.870 -0.002 0.000 1.074 22 L CA 1.188 56.027 54.840 -0.002 0.000 0.745 22 L CB -0.169 41.888 42.059 -0.003 0.000 0.898 22 L HN 0.248 nan 8.230 nan 0.000 0.433 23 Q N 0.091 119.890 119.800 -0.003 0.000 2.077 23 Q HA -0.249 4.092 4.340 0.002 0.000 0.206 23 Q C 2.297 178.296 176.000 -0.001 0.000 0.989 23 Q CA 1.950 57.751 55.803 -0.003 0.000 0.853 23 Q CB -0.488 28.247 28.738 -0.004 0.000 0.907 23 Q HN 0.722 nan 8.270 nan 0.000 0.418 24 A N 0.955 123.775 122.820 -0.001 0.000 1.902 24 A HA -0.082 4.239 4.320 0.002 0.000 0.217 24 A C 2.338 179.923 177.584 0.002 0.000 1.181 24 A CA 1.878 53.915 52.037 0.000 0.000 0.623 24 A CB -0.640 18.361 19.000 0.001 0.000 0.818 24 A HN 0.386 nan 8.150 nan 0.000 0.443 25 A N -0.132 122.689 122.820 0.002 0.000 1.902 25 A HA 0.178 4.499 4.320 0.002 0.000 0.217 25 A C 2.493 180.079 177.584 0.004 0.000 1.181 25 A CA 2.002 54.041 52.037 0.003 0.000 0.623 25 A CB -0.999 18.002 19.000 0.002 0.000 0.818 25 A HN 1.070 nan 8.150 nan 0.000 0.443 26 A N -0.159 122.663 122.820 0.003 0.000 1.972 26 A HA 0.167 4.488 4.320 0.002 0.000 0.219 26 A C 2.408 179.996 177.584 0.007 0.000 1.169 26 A CA 1.904 53.943 52.037 0.004 0.000 0.635 26 A CB -0.870 18.131 19.000 0.001 0.000 0.810 26 A HN 1.081 nan 8.150 nan 0.000 0.446 27 A N -0.484 122.339 122.820 0.004 0.000 2.067 27 A HA 0.266 4.587 4.320 0.002 0.000 0.219 27 A C 2.166 179.755 177.584 0.008 0.000 1.158 27 A CA 1.567 53.606 52.037 0.004 0.000 0.661 27 A CB -0.601 18.399 19.000 0.001 0.000 0.801 27 A HN 1.036 nan 8.150 nan 0.000 0.452 28 A N -0.677 122.149 122.820 0.010 0.000 2.251 28 A HA 0.598 4.919 4.320 0.002 0.000 0.209 28 A C 1.288 178.883 177.584 0.019 0.000 1.187 28 A CA 0.600 52.645 52.037 0.013 0.000 0.823 28 A CB -0.785 18.222 19.000 0.011 0.000 0.846 28 A HN 0.879 nan 8.150 nan 0.000 0.486 29 A N 0.079 122.912 122.820 0.021 0.000 2.466 29 A HA 0.543 4.864 4.320 0.002 0.000 0.238 29 A C 0.993 178.603 177.584 0.043 0.000 1.074 29 A CA 0.135 52.189 52.037 0.029 0.000 0.774 29 A CB -0.269 18.748 19.000 0.029 0.000 1.015 29 A HN 1.397 nan 8.150 nan 0.000 0.498 30 A N 0.659 123.510 122.820 0.050 0.000 2.492 30 A HA 0.385 4.706 4.320 0.002 0.000 0.236 30 A C 0.141 177.788 177.584 0.104 0.000 1.078 30 A CA 0.693 52.773 52.037 0.072 0.000 0.773 30 A CB -0.004 19.040 19.000 0.074 0.000 1.023 30 A HN 0.865 nan 8.150 nan 0.000 0.504 31 D N 0.127 120.605 120.400 0.130 0.000 2.420 31 D HA 0.403 5.044 4.640 0.002 0.000 0.255 31 D C -1.355 175.061 176.300 0.193 0.000 1.185 31 D CA -0.302 53.803 54.000 0.176 0.000 0.904 31 D CB 0.132 41.031 40.800 0.165 0.000 1.102 31 D HN 0.262 nan 8.370 nan 0.000 0.534 32 F N 3.284 123.264 119.950 0.049 0.000 2.410 32 F HA 0.454 4.982 4.527 0.001 0.000 0.348 32 F C 0.243 176.008 175.800 -0.057 0.000 1.106 32 F CA -0.597 57.405 58.000 0.004 0.000 1.163 32 F CB 0.663 39.664 39.000 0.003 0.000 1.129 32 F HN 0.135 nan 8.300 nan 0.000 0.516 33 R N 7.422 127.435 120.500 -0.812 0.000 2.229 33 R HA 0.331 4.672 4.340 0.002 0.000 0.328 33 R C 0.923 176.670 176.300 -0.921 0.000 1.009 33 R CA -0.395 55.268 56.100 -0.729 0.000 0.864 33 R CB 1.198 31.183 30.300 -0.525 0.000 1.085 33 R HN 0.828 nan 8.270 nan 0.000 0.453 34 I N 2.555 122.883 120.570 -0.403 0.000 2.286 34 I HA -0.162 4.009 4.170 0.002 0.000 0.245 34 I C 0.790 176.819 176.117 -0.146 0.000 1.104 34 I CA 1.291 62.533 61.300 -0.096 0.000 1.397 34 I CB 0.219 38.371 38.000 0.254 0.000 1.072 34 I HN 0.379 nan 8.210 nan 0.000 0.417 35 L N 1.767 122.889 121.223 -0.168 0.000 2.594 35 L HA 0.255 4.596 4.340 0.002 0.000 0.245 35 L C -1.789 174.975 176.870 -0.177 0.000 1.460 35 L CA -0.972 53.742 54.840 -0.210 0.000 0.865 35 L CB 0.950 42.801 42.059 -0.346 0.000 1.131 35 L HN -0.086 nan 8.230 nan 0.000 0.506 36 P HA -0.121 nan 4.420 nan 0.000 0.223 36 P C 0.660 177.898 177.300 -0.103 0.000 1.151 36 P CA 0.986 63.988 63.100 -0.163 0.000 0.787 36 P CB 0.538 32.124 31.700 -0.189 0.000 0.788 37 D N -0.585 119.758 120.400 -0.095 0.000 2.340 37 D HA 0.219 4.860 4.640 0.002 0.000 0.217 37 D C 0.355 176.627 176.300 -0.046 0.000 1.081 37 D CA -0.211 53.753 54.000 -0.059 0.000 0.842 37 D CB -0.154 40.612 40.800 -0.055 0.000 0.934 37 D HN 0.021 nan 8.370 nan 0.000 0.511 38 A N -0.654 122.125 122.820 -0.067 0.000 2.293 38 A HA 0.629 4.950 4.320 0.002 0.000 0.302 38 A C 0.185 177.753 177.584 -0.027 0.000 1.119 38 A CA -0.376 51.629 52.037 -0.054 0.000 0.823 38 A CB 0.931 19.866 19.000 -0.107 0.000 1.097 38 A HN 0.119 nan 8.150 nan 0.000 0.491 39 T N 1.226 115.775 114.554 -0.007 0.000 2.823 39 T HA 0.489 4.840 4.350 0.002 0.000 0.279 39 T C -0.395 174.305 174.700 0.000 0.000 0.998 39 T CA -0.258 61.837 62.100 -0.009 0.000 0.994 39 T CB 1.193 70.052 68.868 -0.014 0.000 0.960 39 T HN 0.411 nan 8.240 nan 0.000 0.448 40 V N 5.477 125.388 119.914 -0.004 0.000 2.407 40 V HA 0.531 4.652 4.120 0.002 0.000 0.278 40 V C 0.223 176.292 176.094 -0.041 0.000 1.037 40 V CA -0.757 61.564 62.300 0.035 0.000 0.900 40 V CB 0.826 32.678 31.823 0.048 0.000 0.983 40 V HN 0.789 nan 8.190 nan 0.000 0.459 41 I N 1.814 122.372 120.570 -0.019 0.000 2.509 41 I HA 0.667 4.838 4.170 0.002 0.000 0.293 41 I C -0.604 175.450 176.117 -0.106 0.000 1.020 41 I CA -0.793 60.453 61.300 -0.089 0.000 1.088 41 I CB 1.731 39.695 38.000 -0.061 0.000 1.267 41 I HN 0.522 nan 8.210 nan 0.000 0.430 42 K N 7.026 127.341 120.400 -0.140 0.000 2.265 42 K HA 0.472 4.793 4.320 0.002 0.000 0.267 42 K C -0.993 175.602 176.600 -0.008 0.000 0.994 42 K CA -0.779 55.468 56.287 -0.067 0.000 0.860 42 K CB 1.244 33.782 32.500 0.063 0.000 1.099 42 K HN 0.617 nan 8.250 nan 0.000 0.448 43 I N 4.025 124.569 120.570 -0.043 0.000 2.337 43 I HA 0.126 4.297 4.170 0.002 0.000 0.291 43 I C 1.148 177.273 176.117 0.013 0.000 1.046 43 I CA -0.261 61.032 61.300 -0.012 0.000 1.324 43 I CB 0.307 38.286 38.000 -0.035 0.000 1.409 43 I HN 0.718 nan 8.210 nan 0.000 0.494 44 G N 4.422 113.249 108.800 0.045 0.000 2.414 44 G HA2 0.267 4.228 3.960 0.002 0.000 0.236 44 G HA3 0.267 4.228 3.960 0.002 0.000 0.236 44 G C 0.926 175.843 174.900 0.028 0.000 1.293 44 G CA 0.127 45.258 45.100 0.051 0.000 0.869 44 G HN 0.823 nan 8.290 nan 0.000 0.556 45 G N 0.436 109.253 108.800 0.027 0.000 2.572 45 G HA2 -0.128 3.832 3.960 0.002 0.000 0.214 45 G HA3 -0.128 3.832 3.960 0.002 0.000 0.214 45 G C 1.490 176.397 174.900 0.012 0.000 1.246 45 G CA 0.951 46.060 45.100 0.014 0.000 0.835 45 G HN 0.639 nan 8.290 nan 0.000 0.551 46 Q N 0.609 120.418 119.800 0.015 0.000 2.124 46 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 46 Q C 2.638 178.646 176.000 0.014 0.000 0.977 46 Q CA 2.050 57.859 55.803 0.011 0.000 0.850 46 Q CB -0.116 28.631 28.738 0.014 0.000 0.901 46 Q HN 0.570 nan 8.270 nan 0.000 0.429 47 S N -1.888 113.825 115.700 0.022 0.000 2.470 47 S HA 0.019 4.490 4.470 0.002 0.000 0.225 47 S C 1.472 176.087 174.600 0.025 0.000 1.006 47 S CA 0.729 58.944 58.200 0.026 0.000 0.934 47 S CB 0.614 63.836 63.200 0.037 0.000 0.778 47 S HN 0.222 nan 8.310 nan 0.000 0.517 48 V N 0.439 120.367 119.914 0.024 0.000 3.442 48 V HA 0.311 4.432 4.120 0.002 0.000 0.205 48 V C 2.005 178.109 176.094 0.017 0.000 1.320 48 V CA 0.105 62.419 62.300 0.023 0.000 1.306 48 V CB -0.511 31.329 31.823 0.028 0.000 1.267 48 V HN 0.298 nan 8.190 nan 0.000 0.538 49 I N 1.073 121.652 120.570 0.015 0.000 2.286 49 I HA -0.198 3.973 4.170 0.002 0.000 0.248 49 I C 1.939 178.060 176.117 0.006 0.000 1.115 49 I CA 1.593 62.901 61.300 0.013 0.000 1.392 49 I CB -0.293 37.712 38.000 0.008 0.000 1.065 49 I HN 0.343 nan 8.210 nan 0.000 0.418 50 D N 0.845 121.246 120.400 0.001 0.000 2.309 50 D HA -0.115 4.526 4.640 0.002 0.000 0.212 50 D C 2.060 178.355 176.300 -0.008 0.000 0.968 50 D CA 0.841 54.838 54.000 -0.006 0.000 0.882 50 D CB -0.124 40.671 40.800 -0.007 0.000 0.918 50 D HN 0.327 nan 8.370 nan 0.000 0.503 51 R N -0.192 120.305 120.500 -0.004 0.000 2.297 51 R HA 0.266 4.607 4.340 0.002 0.000 0.197 51 R C 1.338 177.626 176.300 -0.020 0.000 0.943 51 R CA 0.407 56.501 56.100 -0.010 0.000 1.038 51 R CB 0.344 30.642 30.300 -0.004 0.000 0.957 51 R HN 0.097 nan 8.270 nan 0.000 0.484 52 G N 1.326 110.116 108.800 -0.016 0.000 2.553 52 G HA2 -0.387 3.574 3.960 0.002 0.000 0.242 52 G HA3 -0.387 3.574 3.960 0.002 0.000 0.242 52 G C 0.376 175.242 174.900 -0.056 0.000 1.277 52 G CA 0.244 45.323 45.100 -0.034 0.000 0.910 52 G HN 0.305 nan 8.290 nan 0.000 0.576 53 R N 0.231 120.641 120.500 -0.152 0.000 2.091 53 R HA 0.020 4.361 4.340 0.002 0.000 0.238 53 R C 3.084 179.266 176.300 -0.196 0.000 1.136 53 R CA 2.662 58.557 56.100 -0.341 0.000 0.959 53 R CB -0.754 29.195 30.300 -0.584 0.000 0.856 53 R HN 1.173 nan 8.270 nan 0.000 0.437 54 A N 0.237 122.981 122.820 -0.125 0.000 1.978 54 A HA -0.112 4.209 4.320 0.002 0.000 0.220 54 A C 2.190 179.768 177.584 -0.009 0.000 1.170 54 A CA 1.832 53.833 52.037 -0.060 0.000 0.636 54 A CB -0.474 18.497 19.000 -0.048 0.000 0.810 54 A HN 0.575 nan 8.150 nan 0.000 0.448 55 A N -1.392 121.429 122.820 0.001 0.000 1.956 55 A HA 0.300 4.621 4.320 0.002 0.000 0.212 55 A C 2.090 179.708 177.584 0.057 0.000 1.188 55 A CA 1.119 53.171 52.037 0.026 0.000 0.675 55 A CB -0.353 18.659 19.000 0.019 0.000 0.845 55 A HN 0.282 nan 8.150 nan 0.000 0.455 56 V N -1.172 118.792 119.914 0.082 0.000 2.446 56 V HA -0.149 3.972 4.120 0.002 0.000 0.244 56 V C 2.310 178.536 176.094 0.219 0.000 1.039 56 V CA 1.330 63.710 62.300 0.133 0.000 1.045 56 V CB -0.937 30.976 31.823 0.151 0.000 0.681 56 V HN 0.578 nan 8.190 nan 0.000 0.459 57 Y N 0.487 120.788 120.300 0.001 0.000 2.128 57 Y HA -0.099 4.452 4.550 0.001 0.000 0.284 57 Y C 0.183 176.081 175.900 -0.003 0.000 1.154 57 Y CA 1.060 59.162 58.100 0.003 0.000 1.149 57 Y CB -2.226 36.239 38.460 0.007 0.000 0.976 57 Y HN 0.359 nan 8.280 nan 0.000 0.505 58 P HA -0.128 nan 4.420 nan 0.000 0.218 58 P C 1.762 179.083 177.300 0.034 0.000 1.149 58 P CA 1.419 64.562 63.100 0.072 0.000 0.817 58 P CB -0.056 31.678 31.700 0.058 0.000 0.785 59 L N -1.476 119.770 121.223 0.039 0.000 2.109 59 L HA -0.117 4.224 4.340 0.002 0.000 0.207 59 L C 2.305 179.166 176.870 -0.015 0.000 1.086 59 L CA 1.011 55.858 54.840 0.012 0.000 0.760 59 L CB -0.842 41.229 42.059 0.019 0.000 0.910 59 L HN -0.149 nan 8.230 nan 0.000 0.437 60 V N -0.064 119.839 119.914 -0.018 0.000 2.287 60 V HA -0.331 3.790 4.120 0.002 0.000 0.248 60 V C 2.102 178.124 176.094 -0.119 0.000 1.053 60 V CA 2.028 64.283 62.300 -0.075 0.000 1.027 60 V CB -0.503 31.255 31.823 -0.108 0.000 0.646 60 V HN 0.462 nan 8.190 nan 0.000 0.447 61 D N -0.301 120.043 120.400 -0.093 0.000 2.123 61 D HA -0.176 4.465 4.640 0.002 0.000 0.196 61 D C 2.209 178.459 176.300 -0.083 0.000 0.992 61 D CA 1.325 55.265 54.000 -0.100 0.000 0.833 61 D CB -0.213 40.560 40.800 -0.046 0.000 0.954 61 D HN 0.572 nan 8.370 nan 0.000 0.455 62 E N 0.115 120.285 120.200 -0.050 0.000 2.077 62 E HA -0.122 4.229 4.350 0.002 0.000 0.193 62 E C 2.364 178.936 176.600 -0.047 0.000 0.989 62 E CA 0.478 56.856 56.400 -0.037 0.000 0.800 62 E CB -0.046 29.641 29.700 -0.022 0.000 0.746 62 E HN 0.308 nan 8.360 nan 0.000 0.452 63 I N 0.564 121.098 120.570 -0.060 0.000 2.226 63 I HA -0.254 3.917 4.170 0.002 0.000 0.245 63 I C 2.339 178.409 176.117 -0.079 0.000 1.100 63 I CA 0.765 62.030 61.300 -0.057 0.000 1.374 63 I CB -0.146 37.819 38.000 -0.058 0.000 1.057 63 I HN -0.012 nan 8.210 nan 0.000 0.413 64 V N 0.950 120.774 119.914 -0.151 0.000 2.343 64 V HA -0.297 3.823 4.120 0.002 0.000 0.247 64 V C 2.660 178.689 176.094 -0.107 0.000 1.051 64 V CA 2.028 64.202 62.300 -0.209 0.000 1.036 64 V CB -1.003 30.541 31.823 -0.465 0.000 0.654 64 V HN 0.501 nan 8.190 nan 0.000 0.451 65 A N -0.151 122.624 122.820 -0.076 0.000 1.898 65 A HA -0.019 4.302 4.320 0.002 0.000 0.216 65 A C 2.369 179.960 177.584 0.012 0.000 1.181 65 A CA 1.834 53.854 52.037 -0.028 0.000 0.620 65 A CB -0.647 18.341 19.000 -0.019 0.000 0.819 65 A HN 0.556 nan 8.150 nan 0.000 0.442 66 A N 0.590 123.426 122.820 0.027 0.000 2.014 66 A HA -0.053 4.268 4.320 0.002 0.000 0.218 66 A C 2.032 179.701 177.584 0.140 0.000 1.163 66 A CA 1.581 53.685 52.037 0.111 0.000 0.652 66 A CB -0.346 18.683 19.000 0.050 0.000 0.808 66 A HN 0.604 nan 8.150 nan 0.000 0.449 67 R N 0.681 121.212 120.500 0.053 0.000 2.280 67 R HA 0.069 4.410 4.340 0.002 0.000 0.207 67 R C 1.317 177.623 176.300 0.011 0.000 1.043 67 R CA 1.346 57.470 56.100 0.040 0.000 1.006 67 R CB -0.691 29.617 30.300 0.014 0.000 0.885 67 R HN 0.461 nan 8.270 nan 0.000 0.467 68 K N 0.471 120.873 120.400 0.004 0.000 2.147 68 K HA -0.021 4.300 4.320 0.002 0.000 0.205 68 K C 0.736 177.290 176.600 -0.076 0.000 1.049 68 K CA 1.450 57.722 56.287 -0.025 0.000 0.936 68 K CB -0.051 32.439 32.500 -0.017 0.000 0.722 68 K HN 0.298 nan 8.250 nan 0.000 0.446 69 N N -0.548 118.071 118.700 -0.135 0.000 2.181 69 N HA 0.039 4.780 4.740 0.002 0.000 0.207 69 N C -0.544 174.568 175.510 -0.663 0.000 1.182 69 N CA 0.233 53.046 53.050 -0.395 0.000 0.893 69 N CB 0.847 39.028 38.487 -0.510 0.000 1.032 69 N HN 0.187 nan 8.380 nan 0.000 0.513 70 H N 0.303 119.362 119.070 -0.020 0.000 2.947 70 H HA 0.268 4.825 4.556 0.001 0.000 0.354 70 H C -0.553 174.760 175.328 -0.025 0.000 1.085 70 H CA -0.458 55.577 56.048 -0.021 0.000 1.253 70 H CB 1.843 31.595 29.762 -0.017 0.000 1.757 70 H HN -0.193 nan 8.280 nan 0.000 0.523 71 K N 3.307 123.750 120.400 0.071 0.000 2.297 71 K HA 0.425 4.746 4.320 0.002 0.000 0.286 71 K C -0.311 176.305 176.600 0.028 0.000 1.053 71 K CA -0.216 56.084 56.287 0.022 0.000 0.940 71 K CB 0.974 33.461 32.500 -0.021 0.000 1.019 71 K HN 0.300 nan 8.250 nan 0.000 0.475 72 L N 4.245 125.481 121.223 0.021 0.000 2.386 72 L HA 0.437 4.778 4.340 0.002 0.000 0.271 72 L C -1.099 175.796 176.870 0.043 0.000 0.993 72 L CA -1.217 53.639 54.840 0.028 0.000 0.819 72 L CB 1.375 43.451 42.059 0.029 0.000 1.294 72 L HN 0.332 nan 8.230 nan 0.000 0.414 73 L N 4.504 125.776 121.223 0.081 0.000 2.298 73 L HA 0.516 4.857 4.340 0.002 0.000 0.284 73 L C -0.450 176.610 176.870 0.316 0.000 1.013 73 L CA 0.088 55.056 54.840 0.213 0.000 0.824 73 L CB 1.473 43.632 42.059 0.168 0.000 1.221 73 L HN 0.387 nan 8.230 nan 0.000 0.418 74 I N 2.927 123.639 120.570 0.237 0.000 2.354 74 I HA 0.532 4.703 4.170 0.002 0.000 0.286 74 I C 0.676 176.506 176.117 -0.479 0.000 1.007 74 I CA -0.218 61.059 61.300 -0.038 0.000 1.167 74 I CB 1.466 39.444 38.000 -0.038 0.000 1.320 74 I HN 0.666 nan 8.210 nan 0.000 0.458 75 G N 3.488 111.802 108.800 -0.810 0.000 2.410 75 G HA2 0.658 4.618 3.960 0.002 0.000 0.330 75 G HA3 0.658 4.618 3.960 0.002 0.000 0.330 75 G C -0.351 174.212 174.900 -0.561 0.000 1.142 75 G CA -0.367 43.846 45.100 -1.478 0.000 0.902 75 G HN 0.495 nan 8.290 nan 0.000 0.491 76 T N -1.133 113.172 114.554 -0.415 0.000 2.888 76 T HA 0.710 5.061 4.350 0.002 0.000 0.284 76 T C 0.708 175.360 174.700 -0.080 0.000 1.017 76 T CA -0.150 61.845 62.100 -0.176 0.000 1.022 76 T CB 1.838 70.634 68.868 -0.119 0.000 1.013 76 T HN 0.757 nan 8.240 nan 0.000 0.465 77 G N -0.152 108.635 108.800 -0.021 0.000 2.563 77 G HA2 0.557 4.518 3.960 0.002 0.000 0.283 77 G HA3 0.557 4.518 3.960 0.002 0.000 0.283 77 G C 0.594 175.502 174.900 0.013 0.000 1.309 77 G CA -0.406 44.708 45.100 0.022 0.000 1.022 77 G HN 1.061 nan 8.290 nan 0.000 0.501 78 A N -1.658 121.176 122.820 0.024 0.000 2.164 78 A HA 0.761 5.082 4.320 0.002 0.000 0.218 78 A C 1.405 178.981 177.584 -0.013 0.000 2.050 78 A CA 1.537 53.577 52.037 0.004 0.000 0.910 78 A CB -0.507 18.499 19.000 0.011 0.000 1.391 78 A HN 2.533 nan 8.150 nan 0.000 0.614 79 G N -1.907 106.886 108.800 -0.012 0.000 2.451 79 G HA2 -0.111 3.850 3.960 0.002 0.000 0.208 79 G HA3 -0.111 3.850 3.960 0.002 0.000 0.208 79 G C 0.688 175.566 174.900 -0.036 0.000 1.248 79 G CA 0.575 45.667 45.100 -0.013 0.000 0.989 79 G HN 0.746 nan 8.290 nan 0.000 0.559 80 T N 0.929 115.467 114.554 -0.025 0.000 2.720 80 T HA -0.106 4.245 4.350 0.002 0.000 0.268 80 T C 2.442 177.121 174.700 -0.033 0.000 1.037 80 T CA 2.079 64.166 62.100 -0.022 0.000 1.144 80 T CB -0.225 68.631 68.868 -0.020 0.000 0.864 80 T HN 0.545 nan 8.240 nan 0.000 0.444 81 R N 0.868 121.337 120.500 -0.052 0.000 2.120 81 R HA 0.046 4.387 4.340 0.002 0.000 0.234 81 R C 2.797 179.039 176.300 -0.097 0.000 1.123 81 R CA 1.194 57.262 56.100 -0.054 0.000 0.975 81 R CB -0.414 29.851 30.300 -0.058 0.000 0.866 81 R HN 0.376 nan 8.270 nan 0.000 0.446 82 A N 1.293 123.992 122.820 -0.200 0.000 1.930 82 A HA -0.141 4.180 4.320 0.002 0.000 0.217 82 A C 2.051 179.224 177.584 -0.685 0.000 1.175 82 A CA 0.992 52.726 52.037 -0.505 0.000 0.627 82 A CB -0.291 18.402 19.000 -0.512 0.000 0.815 82 A HN 0.207 nan 8.150 nan 0.000 0.443 83 R N -1.341 118.985 120.500 -0.291 0.000 2.105 83 R HA -0.161 4.180 4.340 0.002 0.000 0.239 83 R C 2.288 178.575 176.300 -0.021 0.000 1.135 83 R CA 1.415 57.462 56.100 -0.089 0.000 0.967 83 R CB -0.600 29.710 30.300 0.016 0.000 0.861 83 R HN 0.767 nan 8.270 nan 0.000 0.442 84 H N 1.110 120.118 119.070 -0.103 0.000 2.293 84 H HA -0.071 4.485 4.556 0.002 0.000 0.300 84 H C 2.124 177.424 175.328 -0.046 0.000 1.082 84 H CA 1.608 57.623 56.048 -0.055 0.000 1.308 84 H CB 0.022 29.753 29.762 -0.053 0.000 1.375 84 H HN 0.120 nan 8.280 nan 0.000 0.495 85 L N 0.128 121.331 121.223 -0.033 0.000 2.042 85 L HA -0.261 4.080 4.340 0.002 0.000 0.210 85 L C 2.714 179.599 176.870 0.024 0.000 1.076 85 L CA 1.267 56.079 54.840 -0.047 0.000 0.749 85 L CB -0.615 41.407 42.059 -0.062 0.000 0.893 85 L HN 0.289 nan 8.230 nan 0.000 0.432 86 Y N -0.916 119.376 120.300 -0.012 0.000 2.224 86 Y HA -0.232 4.319 4.550 0.002 0.000 0.289 86 Y C 3.011 178.883 175.900 -0.047 0.000 1.146 86 Y CA 1.047 59.138 58.100 -0.016 0.000 1.182 86 Y CB -1.163 37.298 38.460 0.002 0.000 0.983 86 Y HN 0.164 nan 8.280 nan 0.000 0.524 87 S N -0.122 115.620 115.700 0.070 0.000 2.356 87 S HA -0.122 4.349 4.470 0.002 0.000 0.223 87 S C 2.045 176.606 174.600 -0.064 0.000 1.032 87 S CA 1.151 59.342 58.200 -0.016 0.000 1.005 87 S CB -0.348 62.806 63.200 -0.077 0.000 0.867 87 S HN 0.231 nan 8.310 nan 0.000 0.449 88 I N 2.059 122.543 120.570 -0.144 0.000 2.163 88 I HA -0.135 4.036 4.170 0.002 0.000 0.243 88 I C 2.842 178.938 176.117 -0.036 0.000 1.085 88 I CA 1.584 62.813 61.300 -0.118 0.000 1.347 88 I CB -1.886 36.023 38.000 -0.152 0.000 1.044 88 I HN 0.390 nan 8.210 nan 0.000 0.408 89 A N 0.728 123.551 122.820 0.004 0.000 1.898 89 A HA -0.042 4.279 4.320 0.002 0.000 0.216 89 A C 2.568 180.162 177.584 0.017 0.000 1.181 89 A CA 1.745 53.798 52.037 0.026 0.000 0.620 89 A CB -0.770 18.271 19.000 0.068 0.000 0.819 89 A HN 0.411 nan 8.150 nan 0.000 0.442 90 A N -0.380 122.453 122.820 0.023 0.000 1.940 90 A HA 0.081 4.402 4.320 0.002 0.000 0.219 90 A C 2.356 179.937 177.584 -0.004 0.000 1.176 90 A CA 1.918 53.958 52.037 0.005 0.000 0.631 90 A CB -1.324 17.680 19.000 0.007 0.000 0.814 90 A HN 0.753 nan 8.150 nan 0.000 0.446 91 G N -0.609 108.186 108.800 -0.008 0.000 2.443 91 G HA2 -0.049 3.912 3.960 0.002 0.000 0.219 91 G HA3 -0.049 3.912 3.960 0.002 0.000 0.219 91 G C 1.329 176.223 174.900 -0.010 0.000 1.131 91 G CA 0.829 45.922 45.100 -0.013 0.000 0.775 91 G HN 0.455 nan 8.290 nan 0.000 0.547 92 L N 0.217 121.435 121.223 -0.008 0.000 2.591 92 L HA 0.255 4.596 4.340 0.002 0.000 0.228 92 L C 1.947 178.814 176.870 -0.006 0.000 1.133 92 L CA 0.413 55.250 54.840 -0.006 0.000 0.880 92 L CB 0.072 42.129 42.059 -0.003 0.000 1.033 92 L HN 0.338 nan 8.230 nan 0.000 0.450 93 G N 0.518 109.314 108.800 -0.007 0.000 2.147 93 G HA2 -0.269 3.692 3.960 0.002 0.000 0.244 93 G HA3 -0.269 3.692 3.960 0.002 0.000 0.244 93 G C 0.144 175.038 174.900 -0.010 0.000 1.005 93 G CA -0.230 44.864 45.100 -0.009 0.000 0.713 93 G HN 0.218 nan 8.290 nan 0.000 0.515 94 L N 1.638 122.857 121.223 -0.006 0.000 2.417 94 L HA 0.437 4.777 4.340 0.002 0.000 0.268 94 L C -0.940 175.923 176.870 -0.013 0.000 1.158 94 L CA -1.872 52.964 54.840 -0.006 0.000 0.819 94 L CB 0.672 42.733 42.059 0.005 0.000 1.112 94 L HN 0.045 nan 8.230 nan 0.000 0.458 95 P HA 0.140 nan 4.420 nan 0.000 0.279 95 P C -0.042 177.243 177.300 -0.024 0.000 1.276 95 P CA -0.520 62.565 63.100 -0.024 0.000 0.801 95 P CB 1.060 32.742 31.700 -0.031 0.000 1.127 96 A N 1.174 123.977 122.820 -0.028 0.000 1.978 96 A HA -0.108 4.213 4.320 0.002 0.000 0.220 96 A C 2.318 179.904 177.584 0.004 0.000 1.170 96 A CA 2.257 54.275 52.037 -0.031 0.000 0.636 96 A CB -1.933 17.056 19.000 -0.019 0.000 0.810 96 A HN 0.669 nan 8.150 nan 0.000 0.448 97 G N -0.712 108.094 108.800 0.010 0.000 2.422 97 G HA2 -0.080 3.881 3.960 0.002 0.000 0.218 97 G HA3 -0.080 3.881 3.960 0.002 0.000 0.218 97 G C 1.468 176.385 174.900 0.028 0.000 1.146 97 G CA 1.219 46.334 45.100 0.025 0.000 0.769 97 G HN 0.334 nan 8.290 nan 0.000 0.547 98 V N 0.575 120.495 119.914 0.010 0.000 2.323 98 V HA -0.076 4.045 4.120 0.002 0.000 0.244 98 V C 2.836 178.972 176.094 0.070 0.000 1.041 98 V CA 1.201 63.518 62.300 0.029 0.000 1.025 98 V CB -0.429 31.402 31.823 0.014 0.000 0.656 98 V HN 0.245 nan 8.190 nan 0.000 0.451 99 L N 0.664 121.924 121.223 0.061 0.000 2.079 99 L HA -0.169 4.172 4.340 0.002 0.000 0.210 99 L C 2.641 179.625 176.870 0.190 0.000 1.081 99 L CA 2.175 57.090 54.840 0.124 0.000 0.752 99 L CB -1.096 40.931 42.059 -0.053 0.000 0.896 99 L HN 0.298 nan 8.230 nan 0.000 0.433 100 A N -0.831 122.057 122.820 0.113 0.000 1.908 100 A HA -0.295 4.026 4.320 0.002 0.000 0.218 100 A C 2.228 179.921 177.584 0.182 0.000 1.181 100 A CA 1.917 54.050 52.037 0.160 0.000 0.627 100 A CB -0.541 18.557 19.000 0.163 0.000 0.818 100 A HN 0.588 nan 8.150 nan 0.000 0.445 101 Q N -0.257 119.634 119.800 0.152 0.000 2.124 101 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 101 Q C 2.081 178.159 176.000 0.129 0.000 0.977 101 Q CA 1.442 57.325 55.803 0.132 0.000 0.850 101 Q CB -0.468 28.335 28.738 0.109 0.000 0.901 101 Q HN 0.706 nan 8.270 nan 0.000 0.429 102 L N 0.271 121.585 121.223 0.151 0.000 2.042 102 L HA -0.131 4.210 4.340 0.002 0.000 0.210 102 L C 2.482 179.414 176.870 0.103 0.000 1.076 102 L CA 1.265 56.181 54.840 0.126 0.000 0.749 102 L CB -0.992 41.154 42.059 0.145 0.000 0.893 102 L HN 0.330 nan 8.230 nan 0.000 0.432 103 G N -0.914 108.008 108.800 0.203 0.000 2.422 103 G HA2 -0.205 3.756 3.960 0.002 0.000 0.218 103 G HA3 -0.205 3.756 3.960 0.002 0.000 0.218 103 G C 1.727 176.686 174.900 0.098 0.000 1.140 103 G CA 0.833 46.012 45.100 0.131 0.000 0.775 103 G HN 0.338 nan 8.290 nan 0.000 0.545 104 S N 0.513 116.282 115.700 0.115 0.000 2.383 104 S HA -0.168 4.303 4.470 0.002 0.000 0.229 104 S C 2.573 177.210 174.600 0.061 0.000 1.030 104 S CA 1.475 59.726 58.200 0.086 0.000 1.002 104 S CB -0.316 62.938 63.200 0.089 0.000 0.829 104 S HN 0.484 nan 8.310 nan 0.000 0.467 105 S N 0.839 116.572 115.700 0.055 0.000 2.382 105 S HA -0.080 4.391 4.470 0.002 0.000 0.228 105 S C 1.834 176.447 174.600 0.021 0.000 1.027 105 S CA 1.226 59.449 58.200 0.038 0.000 0.991 105 S CB -0.297 62.924 63.200 0.036 0.000 0.823 105 S HN 0.311 nan 8.310 nan 0.000 0.469 106 V N 1.889 121.807 119.914 0.007 0.000 2.379 106 V HA 0.004 4.125 4.120 0.002 0.000 0.245 106 V C 2.931 179.025 176.094 -0.001 0.000 1.044 106 V CA 1.519 63.812 62.300 -0.011 0.000 1.036 106 V CB -1.299 30.496 31.823 -0.046 0.000 0.664 106 V HN 0.609 nan 8.190 nan 0.000 0.453 107 A N -0.013 122.815 122.820 0.013 0.000 1.933 107 A HA -0.228 4.093 4.320 0.002 0.000 0.218 107 A C 1.944 179.534 177.584 0.011 0.000 1.175 107 A CA 1.932 53.977 52.037 0.014 0.000 0.628 107 A CB -0.538 18.481 19.000 0.032 0.000 0.814 107 A HN 0.531 nan 8.150 nan 0.000 0.444 108 D N -0.295 120.120 120.400 0.025 0.000 2.117 108 D HA -0.139 4.502 4.640 0.002 0.000 0.198 108 D C 2.168 178.479 176.300 0.018 0.000 0.982 108 D CA 1.393 55.410 54.000 0.028 0.000 0.828 108 D CB -0.457 40.365 40.800 0.037 0.000 0.967 108 D HN 0.618 nan 8.370 nan 0.000 0.464 109 Q N 0.298 120.105 119.800 0.012 0.000 2.096 109 Q HA -0.129 4.212 4.340 0.002 0.000 0.204 109 Q C 1.873 177.875 176.000 0.005 0.000 0.982 109 Q CA 1.150 56.958 55.803 0.008 0.000 0.850 109 Q CB -0.221 28.518 28.738 0.002 0.000 0.901 109 Q HN 0.427 nan 8.270 nan 0.000 0.422 110 N N 0.073 118.773 118.700 -0.001 0.000 2.188 110 N HA -0.127 4.614 4.740 0.002 0.000 0.184 110 N C 1.763 177.267 175.510 -0.010 0.000 1.018 110 N CA 0.706 53.753 53.050 -0.006 0.000 0.858 110 N CB -0.102 38.378 38.487 -0.012 0.000 0.989 110 N HN 0.198 nan 8.380 nan 0.000 0.426 111 A N 1.400 124.212 122.820 -0.015 0.000 1.933 111 A HA 0.132 4.453 4.320 0.002 0.000 0.218 111 A C 1.404 178.990 177.584 0.003 0.000 1.175 111 A CA 1.007 53.034 52.037 -0.018 0.000 0.628 111 A CB -0.627 18.364 19.000 -0.014 0.000 0.814 111 A HN 0.355 nan 8.150 nan 0.000 0.444 115 G N 0.094 108.902 108.800 0.014 0.000 2.422 115 G HA2 -0.228 3.733 3.960 0.002 0.000 0.218 115 G HA3 -0.228 3.733 3.960 0.002 0.000 0.218 115 G C 1.158 176.071 174.900 0.020 0.000 1.146 115 G CA 1.096 46.208 45.100 0.020 0.000 0.769 115 G HN 0.519 nan 8.290 nan 0.000 0.547 116 Q N -0.492 119.319 119.800 0.018 0.000 2.172 116 Q HA 0.147 4.488 4.340 0.002 0.000 0.200 116 Q C 2.518 178.524 176.000 0.010 0.000 0.964 116 Q CA 0.486 56.297 55.803 0.014 0.000 0.855 116 Q CB -0.130 28.619 28.738 0.018 0.000 0.918 116 Q HN 0.450 nan 8.270 nan 0.000 0.444 117 L N -0.138 121.093 121.223 0.013 0.000 2.291 117 L HA -0.101 4.240 4.340 0.002 0.000 0.214 117 L C 1.745 178.639 176.870 0.039 0.000 1.120 117 L CA 0.669 55.504 54.840 -0.009 0.000 0.799 117 L CB -0.016 42.023 42.059 -0.034 0.000 0.925 117 L HN 0.237 nan 8.230 nan 0.000 0.446 118 L N -1.252 120.007 121.223 0.060 0.000 2.554 118 L HA 0.156 4.497 4.340 0.002 0.000 0.225 118 L C 2.645 179.576 176.870 0.102 0.000 1.104 118 L CA 0.175 55.094 54.840 0.131 0.000 0.866 118 L CB -0.295 41.804 42.059 0.066 0.000 1.047 118 L HN 0.115 nan 8.230 nan 0.000 0.468 119 A N 1.810 124.647 122.820 0.029 0.000 1.892 119 A HA -0.258 4.063 4.320 0.002 0.000 0.218 119 A C 2.278 179.832 177.584 -0.050 0.000 1.188 119 A CA 2.206 54.241 52.037 -0.003 0.000 0.631 119 A CB -0.436 18.557 19.000 -0.012 0.000 0.822 119 A HN 0.534 nan 8.150 nan 0.000 0.447 120 K N -1.319 118.998 120.400 -0.138 0.000 2.442 120 K HA -0.137 4.184 4.320 0.002 0.000 0.198 120 K C 0.946 177.334 176.600 -0.354 0.000 1.042 120 K CA 1.428 57.564 56.287 -0.252 0.000 0.958 120 K CB -0.392 31.914 32.500 -0.322 0.000 0.766 120 K HN 0.647 nan 8.250 nan 0.000 0.474 121 H N -0.031 119.023 119.070 -0.026 0.000 2.539 121 H HA 0.144 4.701 4.556 0.002 0.000 0.269 121 H C 1.114 176.433 175.328 -0.016 0.000 0.980 121 H CA 0.730 56.764 56.048 -0.022 0.000 1.152 121 H CB 1.002 30.748 29.762 -0.027 0.000 1.407 121 H HN 0.610 nan 8.280 nan 0.000 0.564 122 G N 1.363 110.194 108.800 0.052 0.000 2.175 122 G HA2 -0.253 3.708 3.960 0.002 0.000 0.244 122 G HA3 -0.253 3.708 3.960 0.002 0.000 0.244 122 G C 0.248 175.171 174.900 0.038 0.000 0.982 122 G CA -0.068 45.051 45.100 0.032 0.000 0.641 122 G HN 0.324 nan 8.290 nan 0.000 0.527 123 I N 3.589 124.193 120.570 0.057 0.000 2.312 123 I HA 0.325 4.496 4.170 0.002 0.000 0.291 123 I C -1.504 174.636 176.117 0.039 0.000 1.031 123 I CA -2.049 59.279 61.300 0.046 0.000 1.293 123 I CB 1.363 39.393 38.000 0.050 0.000 1.403 123 I HN -0.025 nan 8.210 nan 0.000 0.484 124 P HA 0.260 nan 4.420 nan 0.000 0.281 124 P C -0.742 176.586 177.300 0.047 0.000 1.264 124 P CA -0.421 62.700 63.100 0.035 0.000 0.824 124 P CB 1.661 33.379 31.700 0.029 0.000 1.092 125 V N 1.859 121.801 119.914 0.047 0.000 2.465 125 V HA 0.329 4.449 4.120 0.002 0.000 0.279 125 V C 0.764 176.901 176.094 0.071 0.000 1.045 125 V CA -0.368 61.970 62.300 0.064 0.000 0.938 125 V CB 1.143 32.996 31.823 0.051 0.000 0.986 125 V HN 0.473 nan 8.190 nan 0.000 0.467 126 V N 2.092 122.068 119.914 0.103 0.000 2.960 126 V HA 1.040 5.161 4.120 0.002 0.000 0.315 126 V C 0.398 176.559 176.094 0.112 0.000 1.087 126 V CA 0.315 62.669 62.300 0.090 0.000 0.982 126 V CB 1.806 33.676 31.823 0.079 0.000 1.039 126 V HN 0.788 nan 8.190 nan 0.000 0.437 127 G N 0.781 109.630 108.800 0.081 0.000 2.687 127 G HA2 0.478 4.439 3.960 0.002 0.000 0.201 127 G HA3 0.478 4.439 3.960 0.002 0.000 0.201 127 G C 0.655 175.589 174.900 0.056 0.000 1.211 127 G CA 0.584 45.732 45.100 0.080 0.000 0.637 127 G HN 1.252 nan 8.290 nan 0.000 0.900 128 G N 1.041 109.866 108.800 0.041 0.000 2.820 128 G HA2 0.379 4.340 3.960 0.002 0.000 0.158 128 G HA3 0.379 4.340 3.960 0.002 0.000 0.158 128 G C 1.029 175.947 174.900 0.030 0.000 1.715 128 G CA 0.568 45.685 45.100 0.028 0.000 1.057 128 G HN 1.064 nan 8.290 nan 0.000 0.525 129 A N 0.266 123.109 122.820 0.039 0.000 2.470 129 A HA 0.259 4.580 4.320 0.002 0.000 0.290 129 A C 1.890 179.515 177.584 0.068 0.000 1.120 129 A CA 1.216 53.299 52.037 0.077 0.000 1.013 129 A CB -0.987 18.060 19.000 0.079 0.000 0.914 129 A HN 1.374 nan 8.150 nan 0.000 0.525 130 G N 2.465 111.293 108.800 0.046 0.000 2.631 130 G HA2 -0.249 3.712 3.960 0.002 0.000 0.219 130 G HA3 -0.249 3.712 3.960 0.002 0.000 0.219 130 G C 1.383 176.263 174.900 -0.033 0.000 1.214 130 G CA 1.467 46.535 45.100 -0.054 0.000 0.785 130 G HN 1.528 nan 8.290 nan 0.000 0.596 131 L N 0.937 122.190 121.223 0.049 0.000 2.794 131 L HA -0.354 3.987 4.340 0.002 0.000 0.221 131 L C 1.401 178.120 176.870 -0.252 0.000 2.447 131 L CA 2.724 57.358 54.840 -0.344 0.000 0.715 131 L CB -1.529 40.550 42.059 0.033 0.000 1.804 131 L HN 0.800 nan 8.230 nan 0.000 0.389 132 S N -1.526 114.115 115.700 -0.097 0.000 4.344 132 S HA -0.144 4.327 4.470 0.002 0.000 0.220 132 S C 1.344 175.890 174.600 -0.090 0.000 0.655 132 S CA 1.003 59.164 58.200 -0.064 0.000 1.293 132 S CB -0.705 62.482 63.200 -0.021 0.000 2.077 132 S HN 1.189 nan 8.310 nan 0.000 0.348 133 A N 5.326 128.100 122.820 -0.078 0.000 1.902 133 A HA -0.032 4.289 4.320 0.002 0.000 0.217 133 A C 2.148 179.699 177.584 -0.055 0.000 1.181 133 A CA 1.828 53.818 52.037 -0.078 0.000 0.623 133 A CB -0.630 18.341 19.000 -0.050 0.000 0.818 133 A HN 0.918 nan 8.150 nan 0.000 0.443 134 V N 1.055 120.948 119.914 -0.035 0.000 2.261 134 V HA -0.161 3.960 4.120 0.002 0.000 0.246 134 V C -0.087 175.992 176.094 -0.026 0.000 1.047 134 V CA 2.495 64.780 62.300 -0.026 0.000 1.015 134 V CB -1.567 30.247 31.823 -0.015 0.000 0.642 134 V HN 0.444 nan 8.190 nan 0.000 0.446 135 P HA -0.137 nan 4.420 nan 0.000 0.216 135 P C 2.020 179.304 177.300 -0.027 0.000 1.153 135 P CA 1.461 64.551 63.100 -0.017 0.000 0.848 135 P CB -0.109 31.586 31.700 -0.008 0.000 0.787 136 L N -0.794 120.401 121.223 -0.047 0.000 2.261 136 L HA -0.107 4.234 4.340 0.002 0.000 0.216 136 L C 2.363 179.201 176.870 -0.054 0.000 1.114 136 L CA 1.396 56.199 54.840 -0.062 0.000 0.777 136 L CB -0.692 41.302 42.059 -0.109 0.000 0.910 136 L HN 0.066 nan 8.230 nan 0.000 0.440 137 S N -0.865 114.807 115.700 -0.046 0.000 2.524 137 S HA 0.212 4.683 4.470 0.002 0.000 0.216 137 S C 0.752 175.335 174.600 -0.029 0.000 0.987 137 S CA -0.300 57.876 58.200 -0.040 0.000 0.909 137 S CB 0.136 63.313 63.200 -0.037 0.000 0.781 137 S HN 0.126 nan 8.310 nan 0.000 0.521 138 L N 1.308 122.517 121.223 -0.024 0.000 2.305 138 L HA 0.411 4.752 4.340 0.002 0.000 0.281 138 L C 1.444 178.304 176.870 -0.017 0.000 1.085 138 L CA -0.516 54.313 54.840 -0.018 0.000 0.813 138 L CB 1.059 43.111 42.059 -0.012 0.000 1.157 138 L HN 0.108 nan 8.230 nan 0.000 0.436 139 A N 2.384 125.194 122.820 -0.018 0.000 1.948 139 A HA -0.195 4.126 4.320 0.002 0.000 0.220 139 A C 1.940 179.518 177.584 -0.009 0.000 1.177 139 A CA 1.609 53.635 52.037 -0.018 0.000 0.636 139 A CB -0.317 18.671 19.000 -0.020 0.000 0.815 139 A HN 0.864 nan 8.150 nan 0.000 0.449 140 E N -0.682 119.516 120.200 -0.004 0.000 2.265 140 E HA -0.035 4.316 4.350 0.002 0.000 0.196 140 E C 1.580 178.187 176.600 0.011 0.000 0.996 140 E CA 1.208 57.611 56.400 0.004 0.000 0.832 140 E CB -0.208 29.494 29.700 0.004 0.000 0.756 140 E HN 0.489 nan 8.360 nan 0.000 0.491 141 V N -0.561 119.356 119.914 0.005 0.000 3.654 141 V HA 0.089 4.210 4.120 0.002 0.000 0.204 141 V C 1.071 177.167 176.094 0.004 0.000 1.135 141 V CA 0.236 62.542 62.300 0.009 0.000 1.368 141 V CB -0.341 31.486 31.823 0.007 0.000 1.519 141 V HN 0.276 nan 8.190 nan 0.000 0.496 142 N N 0.188 118.885 118.700 -0.006 0.000 2.800 142 N HA -0.177 4.564 4.740 0.002 0.000 0.250 142 N C -0.323 175.187 175.510 -0.001 0.000 1.078 142 N CA 0.394 53.438 53.050 -0.010 0.000 0.804 142 N CB -0.563 37.918 38.487 -0.009 0.000 1.135 142 N HN 0.783 nan 8.380 nan 0.000 0.565 143 A N -0.618 122.205 122.820 0.004 0.000 2.605 143 A HA 0.711 5.032 4.320 0.002 0.000 0.294 143 A C -0.630 176.970 177.584 0.027 0.000 1.062 143 A CA -0.016 52.032 52.037 0.017 0.000 0.682 143 A CB 1.850 20.861 19.000 0.019 0.000 1.278 143 A HN 0.627 nan 8.150 nan 0.000 0.410 144 V N -1.668 118.279 119.914 0.054 0.000 3.147 144 V HA 0.911 5.032 4.120 0.002 0.000 0.306 144 V C -0.974 175.200 176.094 0.133 0.000 1.209 144 V CA -0.841 61.507 62.300 0.080 0.000 1.023 144 V CB 1.349 33.219 31.823 0.080 0.000 1.059 144 V HN 1.070 nan 8.190 nan 0.000 0.435 145 V N 3.248 123.236 119.914 0.123 0.000 2.581 145 V HA 0.822 4.943 4.120 0.002 0.000 0.303 145 V C -0.359 175.849 176.094 0.190 0.000 1.041 145 V CA -0.252 62.103 62.300 0.091 0.000 0.907 145 V CB 1.331 33.167 31.823 0.021 0.000 0.994 145 V HN 1.134 nan 8.190 nan 0.000 0.442 146 F N 1.247 121.212 119.950 0.026 0.000 2.626 146 F HA 0.772 5.300 4.527 0.001 0.000 0.311 146 F C -0.233 175.588 175.800 0.034 0.000 1.088 146 F CA -1.010 57.009 58.000 0.033 0.000 0.949 146 F CB 1.736 40.763 39.000 0.044 0.000 1.322 146 F HN 0.369 nan 8.300 nan 0.000 0.461 147 S N 0.872 116.666 115.700 0.156 0.000 2.545 147 S HA 0.641 5.112 4.470 0.002 0.000 0.275 147 S C 0.232 174.906 174.600 0.123 0.000 1.299 147 S CA 0.098 58.326 58.200 0.047 0.000 1.048 147 S CB 0.332 63.589 63.200 0.094 0.000 0.938 147 S HN 1.221 nan 8.310 nan 0.000 0.496 151 P HA 0.127 nan 4.420 nan 0.000 0.255 151 P C 0.552 177.896 177.300 0.074 0.000 1.357 151 P CA 0.256 63.309 63.100 -0.079 0.000 0.839 151 P CB 0.024 31.701 31.700 -0.038 0.000 1.356 152 Y N 0.919 121.293 120.300 0.123 0.000 2.293 152 Y HA -0.162 4.389 4.550 0.001 0.000 0.291 152 Y C 1.684 177.764 175.900 0.300 0.000 1.137 152 Y CA -0.074 58.128 58.100 0.170 0.000 1.202 152 Y CB -0.424 38.131 38.460 0.159 0.000 0.990 152 Y HN -0.083 nan 8.280 nan 0.000 0.537 153 K N -0.968 119.652 120.400 0.366 0.000 1.867 153 K HA -0.337 3.984 4.320 0.002 0.000 0.140 153 K C 0.751 177.523 176.600 0.288 0.000 1.408 153 K CA 1.113 57.589 56.287 0.315 0.000 0.461 153 K CB -1.447 31.277 32.500 0.372 0.000 0.594 153 K HN 0.090 nan 8.250 nan 0.000 0.888 154 L N 1.044 122.379 121.223 0.185 0.000 2.349 154 L HA -0.061 4.280 4.340 0.002 0.000 0.220 154 L C 0.783 177.582 176.870 -0.118 0.000 1.130 154 L CA 1.539 56.313 54.840 -0.111 0.000 0.791 154 L CB -0.191 41.591 42.059 -0.462 0.000 0.918 154 L HN 0.235 nan 8.230 nan 0.000 0.444 158 P HA 0.225 nan 4.420 nan 0.000 0.274 158 P C -0.612 176.707 177.300 0.032 0.000 1.237 158 P CA -0.438 62.688 63.100 0.043 0.000 0.793 158 P CB 0.716 32.426 31.700 0.017 0.000 0.977 159 A N 1.462 124.275 122.820 -0.011 0.000 2.310 159 A HA 0.432 4.753 4.320 0.002 0.000 0.260 159 A C 1.648 179.222 177.584 -0.016 0.000 1.112 159 A CA 0.389 52.407 52.037 -0.031 0.000 0.804 159 A CB -0.620 18.346 19.000 -0.058 0.000 1.081 159 A HN 0.555 nan 8.150 nan 0.000 0.499 160 A N -0.675 122.134 122.820 -0.019 0.000 1.972 160 A HA 0.113 4.434 4.320 0.002 0.000 0.219 160 A C 0.770 178.344 177.584 -0.018 0.000 1.169 160 A CA 1.919 53.946 52.037 -0.015 0.000 0.635 160 A CB -0.250 18.739 19.000 -0.019 0.000 0.810 160 A HN 0.759 nan 8.150 nan 0.000 0.446 161 E N -2.521 117.665 120.200 -0.023 0.000 2.272 161 E HA 0.525 4.876 4.350 0.002 0.000 0.269 161 E C 0.009 176.592 176.600 -0.028 0.000 0.877 161 E CA 0.597 56.983 56.400 -0.022 0.000 0.755 161 E CB 1.734 31.422 29.700 -0.020 0.000 1.192 161 E HN 0.977 nan 8.360 nan 0.000 0.422 162 G N 0.333 109.116 108.800 -0.027 0.000 2.756 162 G HA2 -0.152 3.809 3.960 0.002 0.000 0.678 162 G HA3 -0.152 3.809 3.960 0.002 0.000 0.678 162 G C 0.298 175.172 174.900 -0.044 0.000 1.349 162 G CA -0.355 44.725 45.100 -0.034 0.000 0.847 162 G HN 1.082 nan 8.290 nan 0.000 0.548 163 V N -1.996 117.885 119.914 -0.055 0.000 3.427 163 V HA 0.483 4.604 4.120 0.002 0.000 0.305 163 V C 1.107 177.122 176.094 -0.131 0.000 1.412 163 V CA -0.132 62.126 62.300 -0.070 0.000 1.086 163 V CB 0.182 31.973 31.823 -0.052 0.000 0.964 163 V HN 0.788 nan 8.190 nan 0.000 0.439 164 I N 2.965 123.440 120.570 -0.159 0.000 2.533 164 I HA 0.327 4.498 4.170 0.002 0.000 0.284 164 I C -2.230 173.736 176.117 -0.251 0.000 1.109 164 I CA -2.427 58.697 61.300 -0.293 0.000 1.412 164 I CB 0.194 38.066 38.000 -0.212 0.000 1.396 164 I HN 0.154 nan 8.210 nan 0.000 0.543 165 P HA 0.073 nan 4.420 nan 0.000 0.264 165 P C -1.827 175.409 177.300 -0.105 0.000 1.193 165 P CA -0.745 62.278 63.100 -0.128 0.000 0.763 165 P CB 0.092 31.738 31.700 -0.090 0.000 0.810 166 P HA -0.074 nan 4.420 nan 0.000 0.221 166 P C -0.305 176.776 177.300 -0.365 0.000 1.155 166 P CA 1.176 64.104 63.100 -0.286 0.000 0.812 166 P CB 0.156 31.587 31.700 -0.449 0.000 0.801 167 Y N 0.805 121.179 120.300 0.124 0.000 2.504 167 Y HA 0.318 4.869 4.550 0.001 0.000 0.339 167 Y C 1.606 177.587 175.900 0.134 0.000 0.974 167 Y CA -0.509 57.693 58.100 0.171 0.000 1.232 167 Y CB 0.627 39.281 38.460 0.323 0.000 1.108 167 Y HN -0.181 nan 8.280 nan 0.000 0.509 168 R N -0.224 120.391 120.500 0.192 0.000 3.091 168 R HA 0.295 4.636 4.340 0.002 0.000 0.197 168 R C 1.448 177.853 176.300 0.175 0.000 1.554 168 R CA 0.134 56.335 56.100 0.169 0.000 0.895 168 R CB -0.295 30.096 30.300 0.152 0.000 2.235 168 R HN 0.491 nan 8.270 nan 0.000 0.512 169 T N -1.289 113.360 114.554 0.158 0.000 3.023 169 T HA -0.042 4.309 4.350 0.002 0.000 0.266 169 T C 1.052 175.896 174.700 0.240 0.000 1.093 169 T CA 1.027 63.227 62.100 0.167 0.000 1.129 169 T CB -0.166 68.774 68.868 0.120 0.000 0.899 169 T HN 0.215 nan 8.240 nan 0.000 0.491 170 D N 2.115 122.658 120.400 0.239 0.000 2.117 170 D HA 0.072 4.713 4.640 0.002 0.000 0.198 170 D C 2.463 179.031 176.300 0.446 0.000 0.982 170 D CA 1.448 55.676 54.000 0.380 0.000 0.828 170 D CB -0.604 40.235 40.800 0.065 0.000 0.967 170 D HN 0.550 nan 8.370 nan 0.000 0.464 171 A N 0.786 123.800 122.820 0.324 0.000 1.902 171 A HA -0.027 4.294 4.320 0.002 0.000 0.217 171 A C 2.372 180.177 177.584 0.368 0.000 1.181 171 A CA 2.094 54.369 52.037 0.396 0.000 0.623 171 A CB -1.077 18.204 19.000 0.468 0.000 0.818 171 A HN 0.302 nan 8.150 nan 0.000 0.443 172 G N -0.961 108.001 108.800 0.271 0.000 2.418 172 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 172 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 172 G C 1.580 176.634 174.900 0.257 0.000 1.158 172 G CA 1.339 46.556 45.100 0.193 0.000 0.771 172 G HN 0.523 nan 8.290 nan 0.000 0.545 173 C N -0.359 119.144 119.300 0.339 0.000 2.446 173 C HA 0.092 4.553 4.460 0.002 0.000 0.277 173 C C 2.406 177.539 174.990 0.238 0.000 1.275 173 C CA 0.512 59.743 59.018 0.356 0.000 1.727 173 C CB -1.159 26.747 27.740 0.276 0.000 2.010 173 C HN 0.457 nan 8.230 nan 0.000 0.486 174 F N 1.557 121.638 119.950 0.219 0.000 2.134 174 F HA -0.107 4.421 4.527 0.001 0.000 0.299 174 F C 2.040 177.917 175.800 0.128 0.000 1.097 174 F CA 1.551 59.669 58.000 0.197 0.000 1.264 174 F CB -0.437 38.752 39.000 0.315 0.000 1.001 174 F HN 0.113 nan 8.300 nan 0.000 0.479 175 L N -0.788 120.483 121.223 0.081 0.000 2.141 175 L HA -0.181 4.160 4.340 0.002 0.000 0.209 175 L C 2.307 179.066 176.870 -0.184 0.000 1.094 175 L CA 0.385 55.196 54.840 -0.048 0.000 0.763 175 L CB -0.643 41.467 42.059 0.084 0.000 0.908 175 L HN 0.213 nan 8.230 nan 0.000 0.437 176 L N 0.007 121.136 121.223 -0.156 0.000 2.056 176 L HA -0.123 4.218 4.340 0.002 0.000 0.207 176 L C 2.705 179.458 176.870 -0.195 0.000 1.078 176 L CA 1.964 56.646 54.840 -0.264 0.000 0.749 176 L CB -0.804 41.112 42.059 -0.239 0.000 0.901 176 L HN 0.161 nan 8.230 nan 0.000 0.433 177 A N -0.831 121.894 122.820 -0.160 0.000 1.908 177 A HA -0.262 4.059 4.320 0.002 0.000 0.218 177 A C 2.243 179.705 177.584 -0.204 0.000 1.181 177 A CA 1.856 53.807 52.037 -0.143 0.000 0.627 177 A CB -0.598 18.277 19.000 -0.209 0.000 0.818 177 A HN 0.511 nan 8.150 nan 0.000 0.445 178 E N -0.321 119.648 120.200 -0.384 0.000 2.047 178 E HA -0.203 4.148 4.350 0.002 0.000 0.191 178 E C 2.050 178.635 176.600 -0.025 0.000 0.987 178 E CA 1.791 58.042 56.400 -0.248 0.000 0.799 178 E CB -0.397 29.052 29.700 -0.419 0.000 0.752 178 E HN 0.523 nan 8.360 nan 0.000 0.449 179 Q N -0.510 119.196 119.800 -0.156 0.000 2.084 179 Q HA 0.010 4.351 4.340 0.002 0.000 0.202 179 Q C 1.675 177.565 176.000 -0.184 0.000 0.978 179 Q CA 1.685 57.381 55.803 -0.179 0.000 0.844 179 Q CB -0.286 28.264 28.738 -0.313 0.000 0.898 179 Q HN 0.426 nan 8.270 nan 0.000 0.426 180 F N -1.282 118.592 119.950 -0.126 0.000 2.811 180 F HA 0.160 4.688 4.527 0.001 0.000 0.301 180 F C 1.330 176.972 175.800 -0.264 0.000 1.151 180 F CA 0.157 58.058 58.000 -0.166 0.000 1.412 180 F CB 0.333 39.237 39.000 -0.159 0.000 1.113 180 F HN 0.207 nan 8.300 nan 0.000 0.579 181 G N 0.661 109.363 108.800 -0.163 0.000 2.221 181 G HA2 -0.308 3.653 3.960 0.002 0.000 0.265 181 G HA3 -0.308 3.653 3.960 0.002 0.000 0.265 181 G C 0.125 174.922 174.900 -0.172 0.000 1.041 181 G CA -0.181 44.679 45.100 -0.400 0.000 0.807 181 G HN 0.326 nan 8.290 nan 0.000 0.502 182 C N -0.114 119.146 119.300 -0.067 0.000 2.727 182 C HA 0.368 4.829 4.460 0.002 0.000 0.401 182 C C 2.182 177.150 174.990 -0.037 0.000 1.294 182 C CA 0.499 59.488 59.018 -0.049 0.000 2.134 182 C CB 1.045 28.771 27.740 -0.022 0.000 2.724 182 C HN 0.765 nan 8.230 nan 0.000 0.677 183 K N 0.668 121.051 120.400 -0.029 0.000 2.365 183 K HA 0.058 4.379 4.320 0.002 0.000 0.197 183 K C 0.630 177.237 176.600 0.011 0.000 1.042 183 K CA 0.826 57.109 56.287 -0.007 0.000 0.987 183 K CB 0.482 32.980 32.500 -0.004 0.000 0.779 183 K HN 0.806 nan 8.250 nan 0.000 0.484 187 F N 5.580 125.563 119.950 0.054 0.000 2.410 187 F HA 0.510 5.038 4.527 0.001 0.000 0.349 187 F C 0.335 176.154 175.800 0.032 0.000 1.117 187 F CA -0.816 57.212 58.000 0.046 0.000 1.104 187 F CB 1.563 40.589 39.000 0.043 0.000 1.122 187 F HN -0.004 nan 8.300 nan 0.000 0.483 188 V N 5.422 125.443 119.914 0.178 0.000 2.294 188 V HA 0.353 4.474 4.120 0.002 0.000 0.272 188 V C 0.073 176.232 176.094 0.110 0.000 1.027 188 V CA -0.665 61.701 62.300 0.109 0.000 0.823 188 V CB 0.571 32.426 31.823 0.054 0.000 1.030 188 V HN 0.774 nan 8.190 nan 0.000 0.457 189 K N 2.705 123.169 120.400 0.107 0.000 1.841 189 K HA 0.504 4.825 4.320 0.002 0.000 0.259 189 K C -0.187 176.456 176.600 0.072 0.000 0.999 189 K CA -0.524 55.814 56.287 0.084 0.000 1.053 189 K CB 0.779 33.328 32.500 0.081 0.000 2.249 189 K HN 0.583 nan 8.250 nan 0.000 0.894 190 D N 0.256 120.696 120.400 0.066 0.000 2.535 190 D HA 0.139 4.780 4.640 0.002 0.000 0.229 190 D C -0.342 176.003 176.300 0.075 0.000 1.238 190 D CA -0.055 53.980 54.000 0.059 0.000 0.824 190 D CB 0.480 41.303 40.800 0.039 0.000 1.045 190 D HN 0.161 nan 8.370 nan 0.000 0.500 191 E N 0.091 120.358 120.200 0.111 0.000 2.369 191 E HA 0.204 4.555 4.350 0.002 0.000 0.270 191 E C 0.020 176.756 176.600 0.228 0.000 0.909 191 E CA -0.542 55.965 56.400 0.178 0.000 0.775 191 E CB 1.811 31.640 29.700 0.214 0.000 1.270 191 E HN -0.225 nan 8.360 nan 0.000 0.445 192 D N 0.323 120.919 120.400 0.327 0.000 2.264 192 D HA 0.067 4.708 4.640 0.002 0.000 0.208 192 D C 0.923 177.442 176.300 0.364 0.000 0.966 192 D CA 1.335 55.499 54.000 0.272 0.000 0.864 192 D CB 0.432 41.350 40.800 0.196 0.000 0.933 192 D HN 0.580 nan 8.370 nan 0.000 0.499 193 G N -0.899 108.116 108.800 0.358 0.000 2.452 193 G HA2 0.209 4.170 3.960 0.002 0.000 0.224 193 G HA3 0.209 4.170 3.960 0.002 0.000 0.224 193 G C -1.801 173.071 174.900 -0.047 0.000 1.208 193 G CA -0.729 44.447 45.100 0.125 0.000 0.946 193 G HN 0.118 nan 8.290 nan 0.000 0.481 194 L N 0.678 121.700 121.223 -0.336 0.000 2.326 194 L HA 0.794 5.134 4.340 0.002 0.000 0.278 194 L C -1.013 175.558 176.870 -0.500 0.000 1.092 194 L CA -0.674 53.989 54.840 -0.295 0.000 0.810 194 L CB 0.505 42.380 42.059 -0.308 0.000 1.153 194 L HN 0.511 nan 8.230 nan 0.000 0.439 195 Y N 0.613 120.820 120.300 -0.155 0.000 2.598 195 Y HA 0.302 4.853 4.550 0.002 0.000 0.340 195 Y C 1.503 177.339 175.900 -0.107 0.000 1.038 195 Y CA -0.112 57.926 58.100 -0.104 0.000 1.100 195 Y CB 1.556 40.018 38.460 0.003 0.000 1.281 195 Y HN 0.688 nan 8.280 nan 0.000 0.488 196 T N -1.699 112.907 114.554 0.087 0.000 3.051 196 T HA 0.350 4.701 4.350 0.002 0.000 0.269 196 T C 0.473 175.167 174.700 -0.011 0.000 1.127 196 T CA 0.924 63.024 62.100 -0.001 0.000 1.107 196 T CB -0.288 68.588 68.868 0.013 0.000 0.898 196 T HN 0.644 nan 8.240 nan 0.000 0.517 197 A N 0.653 123.530 122.820 0.096 0.000 2.593 197 A HA 0.617 4.938 4.320 0.002 0.000 0.290 197 A C -0.795 176.883 177.584 0.157 0.000 1.126 197 A CA -1.054 51.093 52.037 0.184 0.000 0.695 197 A CB 0.606 19.714 19.000 0.179 0.000 1.290 197 A HN 0.336 nan 8.150 nan 0.000 0.414 198 N N 1.162 119.964 118.700 0.170 0.000 2.438 198 N HA 0.199 4.940 4.740 0.002 0.000 0.267 198 N C -1.481 174.001 175.510 -0.046 0.000 1.222 198 N CA -1.420 51.665 53.050 0.059 0.000 0.930 198 N CB 0.914 39.424 38.487 0.039 0.000 1.083 198 N HN 0.321 nan 8.380 nan 0.000 0.476 199 P HA -0.078 nan 4.420 nan 0.000 0.233 199 P C 0.133 177.325 177.300 -0.180 0.000 1.167 199 P CA 1.074 63.978 63.100 -0.326 0.000 0.770 199 P CB 0.315 31.576 31.700 -0.732 0.000 0.837 200 K N -0.429 119.909 120.400 -0.103 0.000 2.116 200 K HA 0.043 4.364 4.320 0.002 0.000 0.203 200 K C 1.268 177.836 176.600 -0.053 0.000 1.052 200 K CA 1.254 57.502 56.287 -0.066 0.000 0.952 200 K CB -0.332 32.143 32.500 -0.041 0.000 0.729 200 K HN 0.070 nan 8.250 nan 0.000 0.446 201 T N 0.371 114.896 114.554 -0.048 0.000 3.176 201 T HA 0.096 4.447 4.350 0.002 0.000 0.263 201 T C -0.238 174.441 174.700 -0.035 0.000 1.021 201 T CA -0.293 61.784 62.100 -0.039 0.000 0.905 201 T CB 0.206 69.050 68.868 -0.041 0.000 1.057 201 T HN 0.147 nan 8.240 nan 0.000 0.558 202 S N 0.422 116.096 115.700 -0.042 0.000 2.649 202 S HA 0.521 4.992 4.470 0.002 0.000 0.274 202 S C -0.927 173.647 174.600 -0.044 0.000 1.176 202 S CA -1.071 57.112 58.200 -0.029 0.000 0.988 202 S CB 1.824 65.023 63.200 -0.002 0.000 1.071 202 S HN -0.025 nan 8.310 nan 0.000 0.478 203 K N 1.647 122.031 120.400 -0.028 0.000 3.001 203 K HA 0.412 4.733 4.320 0.002 0.000 0.257 203 K C -0.114 176.482 176.600 -0.007 0.000 1.290 203 K CA 0.106 56.378 56.287 -0.025 0.000 1.252 203 K CB -0.504 31.985 32.500 -0.018 0.000 1.656 203 K HN 0.795 nan 8.250 nan 0.000 0.351 204 D N -1.305 119.095 120.400 -0.001 0.000 2.456 204 D HA 0.136 4.777 4.640 0.002 0.000 0.530 204 D C -0.576 175.757 176.300 0.056 0.000 1.034 204 D CA 0.130 54.146 54.000 0.027 0.000 1.092 204 D CB 0.099 40.914 40.800 0.026 0.000 1.552 204 D HN 0.237 nan 8.370 nan 0.000 0.388 205 A N 0.365 123.213 122.820 0.047 0.000 2.483 205 A HA 0.506 4.827 4.320 0.002 0.000 0.238 205 A C 0.391 178.130 177.584 0.258 0.000 1.070 205 A CA 0.542 52.651 52.037 0.120 0.000 0.770 205 A CB 0.348 19.382 19.000 0.057 0.000 1.008 205 A HN 0.156 nan 8.150 nan 0.000 0.497 206 T N 2.110 116.824 114.554 0.267 0.000 2.824 206 T HA 0.443 4.794 4.350 0.002 0.000 0.280 206 T C -0.368 174.467 174.700 0.225 0.000 0.995 206 T CA -0.013 62.232 62.100 0.242 0.000 1.009 206 T CB 0.529 69.468 68.868 0.119 0.000 0.955 206 T HN 0.439 nan 8.240 nan 0.000 0.452 207 F N 3.702 123.648 119.950 -0.008 0.000 2.443 207 F HA 0.514 5.041 4.527 0.002 0.000 0.353 207 F C -0.349 175.312 175.800 -0.232 0.000 1.101 207 F CA -0.917 56.857 58.000 -0.376 0.000 1.226 207 F CB 0.308 39.110 39.000 -0.330 0.000 1.140 207 F HN 0.415 nan 8.300 nan 0.000 0.557 208 I N 8.863 128.749 120.570 -1.141 0.000 2.359 208 I HA 0.236 4.406 4.170 0.002 0.000 0.284 208 I C -1.935 173.638 176.117 -0.906 0.000 1.018 208 I CA -1.756 59.111 61.300 -0.723 0.000 1.173 208 I CB 1.506 39.229 38.000 -0.462 0.000 1.326 208 I HN 0.503 nan 8.210 nan 0.000 0.462 209 P HA -0.025 nan 4.420 nan 0.000 0.222 209 P C 0.094 177.318 177.300 -0.126 0.000 1.153 209 P CA 0.779 63.828 63.100 -0.085 0.000 0.798 209 P CB 0.298 32.104 31.700 0.178 0.000 0.796 210 R N -0.678 119.738 120.500 -0.140 0.000 2.566 210 R HA 0.679 5.020 4.340 0.002 0.000 0.271 210 R C -2.027 174.208 176.300 -0.108 0.000 1.071 210 R CA -0.738 55.296 56.100 -0.109 0.000 0.915 210 R CB 1.303 31.565 30.300 -0.063 0.000 1.228 210 R HN -0.061 nan 8.270 nan 0.000 0.449 211 I N 2.275 122.785 120.570 -0.100 0.000 2.908 211 I HA 0.340 4.511 4.170 0.002 0.000 0.300 211 I C -1.080 175.001 176.117 -0.061 0.000 1.385 211 I CA -0.451 60.799 61.300 -0.084 0.000 1.004 211 I CB 2.501 40.434 38.000 -0.112 0.000 1.309 211 I HN 0.897 nan 8.210 nan 0.000 0.449 212 S N 4.212 119.888 115.700 -0.040 0.000 2.646 212 S HA 0.383 4.854 4.470 0.002 0.000 0.276 212 S C 0.938 175.529 174.600 -0.016 0.000 1.222 212 S CA -0.619 57.567 58.200 -0.024 0.000 1.014 212 S CB 1.851 65.044 63.200 -0.010 0.000 0.991 212 S HN 0.481 nan 8.310 nan 0.000 0.533 213 V N 1.363 121.275 119.914 -0.004 0.000 2.332 213 V HA -0.184 3.937 4.120 0.002 0.000 0.248 213 V C 2.169 178.297 176.094 0.056 0.000 1.055 213 V CA 2.318 64.635 62.300 0.029 0.000 1.038 213 V CB -0.984 30.859 31.823 0.033 0.000 0.651 213 V HN 0.859 nan 8.190 nan 0.000 0.450 214 D N -0.302 120.114 120.400 0.027 0.000 2.117 214 D HA -0.087 4.554 4.640 0.002 0.000 0.197 214 D C 1.299 177.608 176.300 0.015 0.000 0.987 214 D CA 0.774 54.784 54.000 0.017 0.000 0.829 214 D CB -0.141 40.661 40.800 0.004 0.000 0.961 214 D HN 0.626 nan 8.370 nan 0.000 0.460 218 A N 2.074 124.896 122.820 0.004 0.000 1.972 218 A HA -0.120 4.201 4.320 0.002 0.000 0.219 218 A C 1.682 179.261 177.584 -0.008 0.000 1.169 218 A CA 1.512 53.544 52.037 -0.010 0.000 0.635 218 A CB -0.307 18.687 19.000 -0.010 0.000 0.810 218 A HN 0.178 nan 8.150 nan 0.000 0.446 219 K N -1.104 119.292 120.400 -0.006 0.000 2.487 219 K HA 0.163 4.484 4.320 0.002 0.000 0.192 219 K C 0.876 177.463 176.600 -0.022 0.000 1.027 219 K CA 0.405 56.680 56.287 -0.020 0.000 1.054 219 K CB -0.188 32.289 32.500 -0.038 0.000 0.824 219 K HN 0.621 nan 8.250 nan 0.000 0.510 220 G N 2.362 111.165 108.800 0.004 0.000 2.338 220 G HA2 -0.265 3.696 3.960 0.002 0.000 0.296 220 G HA3 -0.265 3.696 3.960 0.002 0.000 0.296 220 G C -0.092 174.804 174.900 -0.006 0.000 1.040 220 G CA -0.104 45.008 45.100 0.020 0.000 1.004 220 G HN 0.209 nan 8.290 nan 0.000 0.509 221 L N 0.071 121.296 121.223 0.003 0.000 2.410 221 L HA 0.327 4.668 4.340 0.002 0.000 0.273 221 L C 1.691 178.546 176.870 -0.026 0.000 1.152 221 L CA 0.053 54.812 54.840 -0.135 0.000 0.855 221 L CB 0.585 42.571 42.059 -0.122 0.000 1.129 221 L HN 0.618 nan 8.230 nan 0.000 0.463 222 H N -1.066 118.035 119.070 0.053 0.000 2.855 222 H HA 0.079 4.636 4.556 0.002 0.000 0.259 222 H C 0.380 175.694 175.328 -0.023 0.000 0.972 222 H CA -0.708 55.366 56.048 0.044 0.000 1.213 222 H CB -0.287 29.501 29.762 0.043 0.000 1.451 222 H HN 0.467 nan 8.280 nan 0.000 0.484 223 D N 2.321 122.799 120.400 0.130 0.000 2.419 223 D HA -0.076 4.565 4.640 0.002 0.000 0.281 223 D C 0.291 176.552 176.300 -0.066 0.000 1.398 223 D CA 0.463 54.504 54.000 0.067 0.000 1.047 223 D CB 0.061 40.884 40.800 0.038 0.000 1.115 223 D HN 0.498 nan 8.370 nan 0.000 0.540 224 S N 3.160 118.829 115.700 -0.053 0.000 2.577 224 S HA 0.108 4.579 4.470 0.002 0.000 0.239 224 S C 1.715 176.240 174.600 -0.124 0.000 1.236 224 S CA -0.783 57.335 58.200 -0.137 0.000 1.233 224 S CB -0.366 62.783 63.200 -0.085 0.000 0.908 224 S HN 0.605 nan 8.310 nan 0.000 0.493 225 I N 0.269 120.770 120.570 -0.114 0.000 2.264 225 I HA -0.002 4.169 4.170 0.002 0.000 0.248 225 I C -0.376 175.626 176.117 -0.192 0.000 1.111 225 I CA 1.280 62.518 61.300 -0.103 0.000 1.382 225 I CB 0.225 38.192 38.000 -0.056 0.000 1.060 225 I HN 0.381 nan 8.210 nan 0.000 0.418 226 L N 1.187 122.244 121.223 -0.277 0.000 2.356 226 L HA 0.390 4.730 4.340 0.002 0.000 0.277 226 L C -0.303 176.346 176.870 -0.368 0.000 0.996 226 L CA -0.364 54.250 54.840 -0.376 0.000 0.822 226 L CB 1.669 43.440 42.059 -0.479 0.000 1.256 226 L HN 0.077 nan 8.230 nan 0.000 0.413 227 E N 2.339 122.362 120.200 -0.296 0.000 2.314 227 E HA 0.159 4.510 4.350 0.002 0.000 0.262 227 E C 0.266 176.702 176.600 -0.273 0.000 1.093 227 E CA -0.361 55.872 56.400 -0.278 0.000 0.908 227 E CB 0.806 30.424 29.700 -0.137 0.000 1.091 227 E HN 0.365 nan 8.360 nan 0.000 0.425 228 F N 1.009 120.897 119.950 -0.104 0.000 2.171 228 F HA -0.075 4.453 4.527 0.001 0.000 0.300 228 F C -0.851 174.889 175.800 -0.100 0.000 1.090 228 F CA 0.823 58.764 58.000 -0.098 0.000 1.293 228 F CB -1.393 37.562 39.000 -0.075 0.000 1.013 228 F HN 0.478 nan 8.300 nan 0.000 0.486 229 P HA -0.183 nan 4.420 nan 0.000 0.216 229 P C 2.160 179.506 177.300 0.076 0.000 1.153 229 P CA 1.357 64.437 63.100 -0.033 0.000 0.858 229 P CB -0.045 31.419 31.700 -0.394 0.000 0.789 230 V N -0.681 119.231 119.914 -0.003 0.000 2.515 230 V HA -0.175 3.946 4.120 0.002 0.000 0.250 230 V C 2.065 178.038 176.094 -0.203 0.000 1.058 230 V CA 1.476 63.743 62.300 -0.056 0.000 1.064 230 V CB -1.046 30.727 31.823 -0.083 0.000 0.675 230 V HN -0.006 nan 8.190 nan 0.000 0.461 231 L N -0.347 120.789 121.223 -0.144 0.000 2.093 231 L HA -0.125 4.216 4.340 0.002 0.000 0.208 231 L C 2.356 179.212 176.870 -0.023 0.000 1.085 231 L CA 1.734 56.508 54.840 -0.111 0.000 0.755 231 L CB -0.792 41.238 42.059 -0.048 0.000 0.904 231 L HN 0.322 nan 8.230 nan 0.000 0.435 232 D N 0.243 120.677 120.400 0.057 0.000 2.144 232 D HA -0.112 4.529 4.640 0.002 0.000 0.200 232 D C 2.435 178.767 176.300 0.053 0.000 0.978 232 D CA 1.030 55.071 54.000 0.068 0.000 0.833 232 D CB -0.050 40.811 40.800 0.101 0.000 0.961 232 D HN 0.281 nan 8.370 nan 0.000 0.470 233 L N 0.322 121.577 121.223 0.053 0.000 2.046 233 L HA -0.169 4.172 4.340 0.002 0.000 0.208 233 L C 2.429 179.323 176.870 0.041 0.000 1.077 233 L CA 0.470 55.370 54.840 0.099 0.000 0.747 233 L CB -0.383 41.792 42.059 0.193 0.000 0.896 233 L HN 0.083 nan 8.230 nan 0.000 0.432 234 L N -0.124 120.928 121.223 -0.284 0.000 2.042 234 L HA -0.256 4.085 4.340 0.002 0.000 0.210 234 L C 2.547 179.434 176.870 0.027 0.000 1.076 234 L CA 1.805 56.497 54.840 -0.245 0.000 0.749 234 L CB -0.655 41.171 42.059 -0.388 0.000 0.893 234 L HN 0.269 nan 8.230 nan 0.000 0.432 235 Q N -1.250 118.555 119.800 0.009 0.000 2.226 235 Q HA -0.122 4.219 4.340 0.002 0.000 0.204 235 Q C 1.961 177.993 176.000 0.053 0.000 0.975 235 Q CA 1.520 57.345 55.803 0.035 0.000 0.866 235 Q CB -0.070 28.683 28.738 0.026 0.000 0.915 235 Q HN 0.525 nan 8.270 nan 0.000 0.440 236 S N 0.136 115.880 115.700 0.073 0.000 2.548 236 S HA 0.183 4.654 4.470 0.002 0.000 0.215 236 S C 0.524 175.171 174.600 0.078 0.000 0.976 236 S CA -0.135 58.105 58.200 0.068 0.000 0.908 236 S CB 0.295 63.538 63.200 0.071 0.000 0.781 236 S HN 0.345 nan 8.310 nan 0.000 0.519 237 A N 1.360 124.265 122.820 0.141 0.000 2.462 237 A HA 0.256 4.577 4.320 0.002 0.000 0.243 237 A C 1.122 178.707 177.584 0.002 0.000 1.076 237 A CA -0.195 51.926 52.037 0.141 0.000 0.773 237 A CB 0.318 19.525 19.000 0.345 0.000 1.010 237 A HN 0.176 nan 8.150 nan 0.000 0.493 238 Q N 0.707 120.411 119.800 -0.160 0.000 2.250 238 Q HA -0.018 4.323 4.340 0.002 0.000 0.200 238 Q C 1.031 176.825 176.000 -0.342 0.000 0.941 238 Q CA 2.008 57.606 55.803 -0.342 0.000 0.872 238 Q CB -0.065 28.273 28.738 -0.666 0.000 0.965 238 Q HN 0.990 nan 8.270 nan 0.000 0.480 239 H N -1.371 117.709 119.070 0.018 0.000 2.501 239 H HA 0.235 4.792 4.556 0.002 0.000 0.281 239 H C -0.037 175.299 175.328 0.013 0.000 0.988 239 H CA -0.076 55.970 56.048 -0.003 0.000 1.232 239 H CB 1.196 30.935 29.762 -0.039 0.000 1.455 239 H HN -0.172 nan 8.280 nan 0.000 0.501 240 V N 3.045 123.038 119.914 0.133 0.000 2.311 240 V HA 0.217 4.338 4.120 0.002 0.000 0.275 240 V C 0.397 176.638 176.094 0.244 0.000 1.022 240 V CA -0.315 62.069 62.300 0.140 0.000 0.830 240 V CB 1.336 33.172 31.823 0.021 0.000 1.012 240 V HN 0.374 nan 8.190 nan 0.000 0.452 241 R N 3.146 123.751 120.500 0.175 0.000 2.397 241 R HA 0.261 4.602 4.340 0.002 0.000 0.241 241 R C 0.337 176.713 176.300 0.127 0.000 0.914 241 R CA 0.038 56.226 56.100 0.147 0.000 1.071 241 R CB 0.647 31.002 30.300 0.091 0.000 1.116 241 R HN 0.936 nan 8.270 nan 0.000 0.524 242 E N -0.735 119.555 120.200 0.151 0.000 2.407 242 E HA 0.446 4.797 4.350 0.002 0.000 0.279 242 E C -0.921 175.780 176.600 0.169 0.000 1.012 242 E CA -1.062 55.408 56.400 0.117 0.000 0.800 242 E CB 1.999 31.734 29.700 0.060 0.000 1.276 242 E HN -0.136 nan 8.360 nan 0.000 0.452 243 V N -1.600 118.408 119.914 0.157 0.000 3.078 243 V HA 0.639 4.760 4.120 0.002 0.000 0.311 243 V C -1.095 175.092 176.094 0.155 0.000 1.138 243 V CA -0.816 61.617 62.300 0.222 0.000 1.007 243 V CB 1.773 33.856 31.823 0.433 0.000 1.045 243 V HN 0.891 nan 8.190 nan 0.000 0.432 244 Q N 1.115 121.014 119.800 0.166 0.000 2.353 244 Q HA 0.761 5.102 4.340 0.002 0.000 0.268 244 Q C -1.864 174.255 176.000 0.198 0.000 1.045 244 Q CA -0.704 55.168 55.803 0.116 0.000 0.811 244 Q CB 2.413 31.186 28.738 0.058 0.000 1.305 244 Q HN 0.839 nan 8.270 nan 0.000 0.447 245 V N 4.620 124.625 119.914 0.151 0.000 2.417 245 V HA 0.571 4.692 4.120 0.002 0.000 0.291 245 V C -0.215 175.957 176.094 0.129 0.000 1.024 245 V CA -0.541 61.860 62.300 0.168 0.000 0.861 245 V CB 1.297 33.169 31.823 0.082 0.000 0.985 245 V HN 0.636 nan 8.190 nan 0.000 0.436 246 V N 1.891 121.884 119.914 0.132 0.000 3.102 246 V HA 0.700 4.821 4.120 0.002 0.000 0.312 246 V C -0.513 175.643 176.094 0.103 0.000 1.135 246 V CA -0.964 61.402 62.300 0.110 0.000 1.022 246 V CB 2.398 34.270 31.823 0.081 0.000 1.056 246 V HN 0.680 nan 8.190 nan 0.000 0.436 247 N N 1.820 120.576 118.700 0.092 0.000 2.437 247 N HA 0.376 5.116 4.740 0.002 0.000 0.243 247 N C 1.064 176.609 175.510 0.059 0.000 1.041 247 N CA 0.508 53.608 53.050 0.082 0.000 0.940 247 N CB 1.398 39.935 38.487 0.084 0.000 1.133 247 N HN 1.086 nan 8.380 nan 0.000 0.506 248 G N 3.000 111.833 108.800 0.055 0.000 2.598 248 G HA2 -0.077 3.884 3.960 0.002 0.000 0.215 248 G HA3 -0.077 3.884 3.960 0.002 0.000 0.215 248 G C 1.272 176.193 174.900 0.035 0.000 1.131 248 G CA 0.303 45.427 45.100 0.041 0.000 0.785 248 G HN 0.632 nan 8.290 nan 0.000 0.539 249 L N 0.461 121.706 121.223 0.036 0.000 2.492 249 L HA 0.141 4.482 4.340 0.002 0.000 0.223 249 L C 0.394 177.279 176.870 0.025 0.000 1.132 249 L CA -0.114 54.744 54.840 0.029 0.000 0.850 249 L CB 0.057 42.133 42.059 0.028 0.000 0.966 249 L HN -0.068 nan 8.230 nan 0.000 0.454 250 V N 1.311 121.240 119.914 0.026 0.000 2.406 250 V HA 0.211 4.332 4.120 0.002 0.000 0.272 250 V C -2.011 174.093 176.094 0.016 0.000 1.043 250 V CA -1.617 60.694 62.300 0.019 0.000 0.915 250 V CB 0.808 32.641 31.823 0.017 0.000 0.988 250 V HN -0.008 nan 8.190 nan 0.000 0.466 251 P HA 0.083 nan 4.420 nan 0.000 0.258 251 P C 1.028 178.333 177.300 0.009 0.000 1.172 251 P CA 1.660 64.767 63.100 0.013 0.000 0.762 251 P CB 0.277 31.983 31.700 0.011 0.000 0.764 252 G N 3.463 112.268 108.800 0.007 0.000 2.179 252 G HA2 -0.344 3.617 3.960 0.002 0.000 0.260 252 G HA3 -0.344 3.617 3.960 0.002 0.000 0.260 252 G C 1.405 176.306 174.900 0.003 0.000 0.977 252 G CA 0.394 45.496 45.100 0.003 0.000 0.641 252 G HN 0.452 nan 8.290 nan 0.000 0.533 253 N N -0.118 118.586 118.700 0.008 0.000 2.120 253 N HA -0.008 4.733 4.740 0.002 0.000 0.188 253 N C 2.179 177.693 175.510 0.006 0.000 1.024 253 N CA 1.584 54.641 53.050 0.012 0.000 0.852 253 N CB -0.294 38.207 38.487 0.022 0.000 1.003 253 N HN 0.562 nan 8.380 nan 0.000 0.424 254 L N 0.671 121.894 121.223 -0.001 0.000 2.017 254 L HA -0.092 4.249 4.340 0.002 0.000 0.208 254 L C 1.911 178.753 176.870 -0.045 0.000 1.073 254 L CA 1.779 56.608 54.840 -0.019 0.000 0.745 254 L CB -1.271 40.777 42.059 -0.020 0.000 0.894 254 L HN 0.090 nan 8.230 nan 0.000 0.432 255 T N 0.120 114.653 114.554 -0.035 0.000 2.665 255 T HA -0.213 4.138 4.350 0.002 0.000 0.268 255 T C 1.937 176.613 174.700 -0.040 0.000 1.035 255 T CA 1.965 64.041 62.100 -0.039 0.000 1.151 255 T CB -0.248 68.614 68.868 -0.010 0.000 0.862 255 T HN 0.420 nan 8.240 nan 0.000 0.438 256 R N 1.031 121.521 120.500 -0.017 0.000 2.092 256 R HA 0.126 4.467 4.340 0.002 0.000 0.231 256 R C 2.826 179.124 176.300 -0.004 0.000 1.119 256 R CA 1.161 57.259 56.100 -0.004 0.000 0.970 256 R CB -0.462 29.842 30.300 0.007 0.000 0.864 256 R HN 0.360 nan 8.270 nan 0.000 0.440 257 A N 1.558 124.372 122.820 -0.009 0.000 1.930 257 A HA -0.081 4.240 4.320 0.002 0.000 0.217 257 A C 2.190 179.747 177.584 -0.046 0.000 1.175 257 A CA 1.011 53.050 52.037 0.003 0.000 0.627 257 A CB -0.450 18.554 19.000 0.006 0.000 0.815 257 A HN 0.161 nan 8.150 nan 0.000 0.443 258 L N -0.883 120.256 121.223 -0.140 0.000 2.201 258 L HA -0.123 4.218 4.340 0.002 0.000 0.212 258 L C 2.681 179.405 176.870 -0.244 0.000 1.105 258 L CA 0.817 55.459 54.840 -0.331 0.000 0.775 258 L CB -0.299 41.370 42.059 -0.649 0.000 0.913 258 L HN 0.422 nan 8.230 nan 0.000 0.440 259 A N -0.557 122.216 122.820 -0.079 0.000 2.238 259 A HA 0.299 4.620 4.320 0.002 0.000 0.208 259 A C 1.680 179.288 177.584 0.041 0.000 1.177 259 A CA 0.741 52.803 52.037 0.041 0.000 0.804 259 A CB -0.425 18.603 19.000 0.047 0.000 0.823 259 A HN 0.515 nan 8.150 nan 0.000 0.482 260 G N -0.730 108.093 108.800 0.038 0.000 2.159 260 G HA2 -0.198 3.763 3.960 0.002 0.000 0.227 260 G HA3 -0.198 3.763 3.960 0.002 0.000 0.227 260 G C -0.199 174.736 174.900 0.059 0.000 0.986 260 G CA 0.129 45.267 45.100 0.065 0.000 0.651 260 G HN 0.615 nan 8.290 nan 0.000 0.523 261 E N -0.043 120.191 120.200 0.056 0.000 2.354 261 E HA 0.311 4.662 4.350 0.002 0.000 0.269 261 E C -0.093 176.622 176.600 0.192 0.000 1.036 261 E CA -0.558 55.871 56.400 0.048 0.000 0.876 261 E CB 0.529 30.246 29.700 0.028 0.000 1.009 261 E HN 0.568 nan 8.360 nan 0.000 0.416 262 H N 1.381 120.464 119.070 0.022 0.000 2.794 262 H HA 0.089 4.646 4.556 0.001 0.000 0.256 262 H C 0.193 175.549 175.328 0.047 0.000 1.637 262 H CA -0.873 55.197 56.048 0.036 0.000 1.222 262 H CB -0.304 29.481 29.762 0.039 0.000 1.545 262 H HN 0.227 nan 8.280 nan 0.000 0.518 263 V N -1.130 118.872 119.914 0.146 0.000 3.003 263 V HA 0.611 4.732 4.120 0.002 0.000 0.305 263 V C 1.098 177.267 176.094 0.125 0.000 1.078 263 V CA 0.032 62.389 62.300 0.096 0.000 1.083 263 V CB 1.067 32.924 31.823 0.057 0.000 1.039 263 V HN 0.692 nan 8.190 nan 0.000 0.481 264 G N 3.096 111.994 108.800 0.163 0.000 2.569 264 G HA2 -0.159 3.802 3.960 0.002 0.000 0.259 264 G HA3 -0.159 3.802 3.960 0.002 0.000 0.259 264 G C -0.025 175.044 174.900 0.282 0.000 1.263 264 G CA 0.036 45.295 45.100 0.265 0.000 0.928 264 G HN 1.520 nan 8.290 nan 0.000 0.572 265 T N 0.671 115.281 114.554 0.092 0.000 2.792 265 T HA 0.603 4.954 4.350 0.002 0.000 0.280 265 T C 0.326 174.992 174.700 -0.056 0.000 0.990 265 T CA -0.232 61.820 62.100 -0.079 0.000 0.960 265 T CB 1.156 69.877 68.868 -0.244 0.000 0.939 265 T HN 0.584 nan 8.240 nan 0.000 0.439 266 I N 4.053 124.569 120.570 -0.089 0.000 2.315 266 I HA 0.413 4.584 4.170 0.002 0.000 0.291 266 I C -0.246 175.825 176.117 -0.077 0.000 1.006 266 I CA -0.579 60.672 61.300 -0.082 0.000 1.265 266 I CB 0.945 38.856 38.000 -0.147 0.000 1.387 266 I HN 0.443 nan 8.210 nan 0.000 0.475 267 I N 6.024 126.568 120.570 -0.044 0.000 2.362 267 I HA 0.257 4.428 4.170 0.002 0.000 0.289 267 I C 0.398 176.505 176.117 -0.017 0.000 0.994 267 I CA -0.398 60.872 61.300 -0.051 0.000 1.158 267 I CB 1.724 39.681 38.000 -0.072 0.000 1.315 267 I HN 0.566 nan 8.210 nan 0.000 0.451 268 T N 2.109 116.651 114.554 -0.019 0.000 2.929 268 T HA 0.547 4.897 4.350 0.002 0.000 0.284 268 T C 1.008 175.712 174.700 0.006 0.000 1.014 268 T CA -0.428 61.675 62.100 0.004 0.000 1.051 268 T CB 2.135 71.003 68.868 0.001 0.000 1.028 268 T HN 0.593 nan 8.240 nan 0.000 0.485 269 A N 2.380 125.216 122.820 0.026 0.000 1.902 269 A HA 0.249 4.570 4.320 0.002 0.000 0.217 269 A C 1.511 179.105 177.584 0.018 0.000 1.181 269 A CA 1.299 53.351 52.037 0.025 0.000 0.623 269 A CB -0.912 18.117 19.000 0.049 0.000 0.818 269 A HN 1.350 nan 8.150 nan 0.000 0.443 270 S N 0.000 115.710 115.700 0.018 0.000 2.498 270 S HA 0.000 4.471 4.470 0.002 0.000 0.327 270 S CA 0.000 58.207 58.200 0.012 0.000 1.107 270 S CB 0.000 63.209 63.200 0.014 0.000 0.593 270 S HN 0.000 nan 8.310 nan 0.000 0.517