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 3myb_1_B DATA FIRST_RESID 3 DATA SEQUENCE EPLLLQDRDE RGVVTLTLNR PQAFNALSEA MLAALGEAFG TLAEDESVRA DATA SEQUENCE VVLAASGKAF CAGHDLKEMR AEPSREYYEK LFARCTDVML AIQRLPAPVI DATA SEQUENCE ARVHGIATAA GCQLVAMCDL AVATRDARFA VSGINVGLFC STPGVALSRN DATA SEQUENCE VGRKAAFEML VTGEFVSADD AKGLGLVNRV VAPKALDDEI EAMVSKIVAK DATA SEQUENCE PRAAVAMGKA LFYRQIETDI ESAYADAGTT MACNMMDPSA LEGVSAFLEK DATA SEQUENCE RRPEWHT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.589 176.600 -0.019 0.000 1.382 3 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 3 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 4 P HA 0.150 nan 4.420 nan 0.000 0.269 4 P C 0.730 178.018 177.300 -0.021 0.000 1.215 4 P CA -0.279 62.810 63.100 -0.019 0.000 0.780 4 P CB 0.625 32.312 31.700 -0.021 0.000 0.898 5 L N 0.048 121.260 121.223 -0.019 0.000 2.191 5 L HA -0.040 4.301 4.340 0.001 0.000 0.212 5 L C 0.836 177.691 176.870 -0.025 0.000 1.103 5 L CA 0.981 55.809 54.840 -0.019 0.000 0.769 5 L CB -0.315 41.737 42.059 -0.011 0.000 0.908 5 L HN 0.327 nan 8.230 nan 0.000 0.438 6 L N 0.107 121.313 121.223 -0.028 0.000 2.441 6 L HA 0.442 4.782 4.340 0.001 0.000 0.270 6 L C -0.603 176.243 176.870 -0.040 0.000 0.973 6 L CA -0.195 54.623 54.840 -0.036 0.000 0.842 6 L CB 1.586 43.621 42.059 -0.040 0.000 1.239 6 L HN -0.151 nan 8.230 nan 0.000 0.406 7 L N 4.098 125.297 121.223 -0.040 0.000 2.375 7 L HA 0.567 4.908 4.340 0.001 0.000 0.271 7 L C -0.193 176.648 176.870 -0.048 0.000 1.107 7 L CA -0.278 54.539 54.840 -0.038 0.000 0.806 7 L CB 1.296 43.336 42.059 -0.032 0.000 1.146 7 L HN 0.659 nan 8.230 nan 0.000 0.447 8 Q N 2.338 122.109 119.800 -0.047 0.000 2.275 8 Q HA 0.338 4.678 4.340 0.001 0.000 0.266 8 Q C -1.958 174.017 176.000 -0.042 0.000 1.002 8 Q CA -0.576 55.193 55.803 -0.057 0.000 0.761 8 Q CB 2.042 30.737 28.738 -0.073 0.000 1.255 8 Q HN 0.570 nan 8.270 nan 0.000 0.446 9 D N 2.995 123.373 120.400 -0.036 0.000 2.671 9 D HA 0.463 5.103 4.640 0.001 0.000 0.232 9 D C -1.135 175.151 176.300 -0.022 0.000 1.114 9 D CA -0.542 53.443 54.000 -0.025 0.000 0.858 9 D CB 2.222 43.011 40.800 -0.018 0.000 1.544 9 D HN 0.448 nan 8.370 nan 0.000 0.471 10 R N 1.423 121.914 120.500 -0.016 0.000 2.574 10 R HA 0.259 4.599 4.340 0.001 0.000 0.288 10 R C -1.163 175.134 176.300 -0.005 0.000 1.004 10 R CA -0.583 55.510 56.100 -0.011 0.000 0.895 10 R CB 1.526 31.817 30.300 -0.014 0.000 1.191 10 R HN 0.477 nan 8.270 nan 0.000 0.444 11 D N 2.124 122.525 120.400 0.000 0.000 2.506 11 D HA -0.019 4.622 4.640 0.001 0.000 0.272 11 D C 0.733 177.037 176.300 0.007 0.000 1.214 11 D CA -0.401 53.601 54.000 0.004 0.000 1.067 11 D CB 0.528 41.333 40.800 0.008 0.000 1.117 11 D HN 0.599 nan 8.370 nan 0.000 0.578 12 E N -0.111 120.094 120.200 0.010 0.000 2.482 12 E HA -0.140 4.211 4.350 0.001 0.000 0.196 12 E C 1.008 177.618 176.600 0.017 0.000 1.047 12 E CA 0.487 56.894 56.400 0.012 0.000 0.869 12 E CB -0.235 29.473 29.700 0.013 0.000 0.836 12 E HN 0.500 nan 8.360 nan 0.000 0.520 13 R N -0.027 120.484 120.500 0.018 0.000 2.317 13 R HA 0.180 4.520 4.340 0.001 0.000 0.208 13 R C 0.992 177.304 176.300 0.019 0.000 0.914 13 R CA 0.441 56.554 56.100 0.023 0.000 1.060 13 R CB 0.306 30.622 30.300 0.025 0.000 1.015 13 R HN 0.312 nan 8.270 nan 0.000 0.498 14 G N 1.090 109.898 108.800 0.014 0.000 2.143 14 G HA2 -0.241 3.719 3.960 0.001 0.000 0.248 14 G HA3 -0.241 3.719 3.960 0.001 0.000 0.248 14 G C 0.031 174.937 174.900 0.011 0.000 0.991 14 G CA -0.028 45.079 45.100 0.011 0.000 0.689 14 G HN 0.141 nan 8.290 nan 0.000 0.522 15 V N 0.890 120.811 119.914 0.012 0.000 2.385 15 V HA 0.519 4.639 4.120 0.001 0.000 0.269 15 V C 0.652 176.750 176.094 0.007 0.000 1.043 15 V CA -0.646 61.662 62.300 0.014 0.000 0.906 15 V CB 1.653 33.487 31.823 0.018 0.000 0.995 15 V HN 0.234 nan 8.190 nan 0.000 0.467 16 V N 4.399 124.315 119.914 0.003 0.000 2.398 16 V HA 0.384 4.505 4.120 0.001 0.000 0.286 16 V C 0.384 176.472 176.094 -0.009 0.000 1.026 16 V CA -0.307 61.984 62.300 -0.014 0.000 0.868 16 V CB 1.942 33.743 31.823 -0.036 0.000 0.982 16 V HN 0.910 nan 8.190 nan 0.000 0.443 17 T N 6.943 121.490 114.554 -0.013 0.000 2.743 17 T HA 0.564 4.915 4.350 0.001 0.000 0.292 17 T C -0.252 174.432 174.700 -0.027 0.000 0.972 17 T CA -0.223 61.875 62.100 -0.003 0.000 0.967 17 T CB 0.435 69.306 68.868 0.006 0.000 0.926 17 T HN 0.348 nan 8.240 nan 0.000 0.459 18 L N 3.778 124.983 121.223 -0.029 0.000 2.264 18 L HA 0.436 4.777 4.340 0.001 0.000 0.289 18 L C 0.322 177.184 176.870 -0.012 0.000 1.044 18 L CA -0.632 54.175 54.840 -0.056 0.000 0.807 18 L CB 0.964 42.945 42.059 -0.130 0.000 1.192 18 L HN 0.560 nan 8.230 nan 0.000 0.425 19 T N 4.423 118.962 114.554 -0.025 0.000 2.788 19 T HA 0.428 4.779 4.350 0.001 0.000 0.296 19 T C 0.185 174.863 174.700 -0.037 0.000 1.009 19 T CA -0.588 61.501 62.100 -0.019 0.000 0.949 19 T CB 0.675 69.531 68.868 -0.020 0.000 0.946 19 T HN 0.303 nan 8.240 nan 0.000 0.453 20 L N 3.655 124.843 121.223 -0.057 0.000 2.559 20 L HA 0.150 4.490 4.340 0.001 0.000 0.274 20 L C 0.921 177.759 176.870 -0.054 0.000 1.205 20 L CA -0.032 54.762 54.840 -0.077 0.000 0.907 20 L CB -0.064 41.903 42.059 -0.153 0.000 1.153 20 L HN 0.584 nan 8.230 nan 0.000 0.490 21 N N 2.884 121.558 118.700 -0.043 0.000 2.642 21 N HA 0.193 4.933 4.740 0.001 0.000 0.308 21 N C -0.674 174.814 175.510 -0.036 0.000 1.914 21 N CA -0.335 52.694 53.050 -0.035 0.000 0.893 21 N CB 0.451 38.919 38.487 -0.032 0.000 1.322 21 N HN 0.441 nan 8.380 nan 0.000 0.490 22 R N 0.777 121.253 120.500 -0.041 0.000 2.868 22 R HA 0.280 4.620 4.340 0.001 0.000 0.289 22 R C -1.750 174.504 176.300 -0.078 0.000 1.443 22 R CA -1.391 54.677 56.100 -0.053 0.000 1.651 22 R CB 1.115 31.389 30.300 -0.043 0.000 1.242 22 R HN 0.235 nan 8.270 nan 0.000 0.621 23 P HA -0.216 nan 4.420 nan 0.000 0.216 23 P C 0.790 177.954 177.300 -0.226 0.000 1.150 23 P CA 1.353 64.407 63.100 -0.078 0.000 0.837 23 P CB 0.409 32.084 31.700 -0.041 0.000 0.786 24 Q N -0.550 119.095 119.800 -0.259 0.000 2.230 24 Q HA 0.041 4.381 4.340 0.001 0.000 0.202 24 Q C 1.923 177.528 176.000 -0.659 0.000 0.963 24 Q CA 1.179 56.732 55.803 -0.416 0.000 0.866 24 Q CB -0.323 28.274 28.738 -0.235 0.000 0.931 24 Q HN 0.202 nan 8.270 nan 0.000 0.452 25 A N -0.183 122.393 122.820 -0.407 0.000 2.337 25 A HA 0.120 4.440 4.320 0.001 0.000 0.227 25 A C -0.290 177.210 177.584 -0.140 0.000 1.259 25 A CA -0.346 51.526 52.037 -0.274 0.000 0.870 25 A CB -0.449 18.495 19.000 -0.093 0.000 0.927 25 A HN 0.404 nan 8.150 nan 0.000 0.497 26 F N -0.765 119.187 119.950 0.003 0.000 3.090 26 F HA -0.250 4.278 4.527 0.001 0.000 0.282 26 F C 0.610 176.393 175.800 -0.029 0.000 0.923 26 F CA 0.637 58.635 58.000 -0.004 0.000 0.977 26 F CB -2.757 36.245 39.000 0.004 0.000 0.954 26 F HN 0.558 nan 8.300 nan 0.000 0.695 27 N N -2.597 116.133 118.700 0.051 0.000 2.725 27 N HA -0.174 4.566 4.740 0.001 0.000 0.249 27 N C 0.461 175.967 175.510 -0.007 0.000 1.103 27 N CA 0.852 53.895 53.050 -0.011 0.000 0.707 27 N CB -1.128 37.317 38.487 -0.070 0.000 1.043 27 N HN 0.824 nan 8.380 nan 0.000 0.553 28 A N 0.148 122.989 122.820 0.035 0.000 2.483 28 A HA 0.337 4.658 4.320 0.001 0.000 0.238 28 A C 1.109 178.704 177.584 0.020 0.000 1.070 28 A CA -0.079 51.984 52.037 0.044 0.000 0.770 28 A CB 0.272 19.324 19.000 0.087 0.000 1.008 28 A HN 0.335 nan 8.150 nan 0.000 0.497 29 L N 3.347 124.570 121.223 -0.001 0.000 2.437 29 L HA 0.110 4.450 4.340 0.001 0.000 0.243 29 L C 1.056 177.968 176.870 0.070 0.000 1.346 29 L CA -0.346 54.483 54.840 -0.018 0.000 1.233 29 L CB -1.182 40.789 42.059 -0.146 0.000 1.436 29 L HN 0.846 nan 8.230 nan 0.000 0.416 30 S N -1.092 114.659 115.700 0.085 0.000 2.587 30 S HA 0.042 4.513 4.470 0.001 0.000 0.260 30 S C 1.205 175.872 174.600 0.112 0.000 1.353 30 S CA -0.657 57.613 58.200 0.117 0.000 0.995 30 S CB 1.158 64.407 63.200 0.082 0.000 0.912 30 S HN 0.431 nan 8.310 nan 0.000 0.568 31 E N 1.134 121.409 120.200 0.125 0.000 2.097 31 E HA -0.196 4.154 4.350 0.001 0.000 0.196 31 E C 2.382 179.024 176.600 0.069 0.000 1.000 31 E CA 1.650 58.111 56.400 0.102 0.000 0.804 31 E CB -0.874 28.893 29.700 0.111 0.000 0.740 31 E HN 0.812 nan 8.360 nan 0.000 0.454 32 A N 0.932 123.786 122.820 0.058 0.000 1.898 32 A HA -0.159 4.161 4.320 0.001 0.000 0.216 32 A C 2.181 179.784 177.584 0.032 0.000 1.181 32 A CA 1.698 53.758 52.037 0.038 0.000 0.620 32 A CB -0.406 18.611 19.000 0.028 0.000 0.819 32 A HN 0.206 nan 8.150 nan 0.000 0.442 33 M N -0.001 119.619 119.600 0.034 0.000 2.086 33 M HA -0.059 4.421 4.480 0.001 0.000 0.261 33 M C 1.846 178.166 176.300 0.034 0.000 1.067 33 M CA 1.642 56.956 55.300 0.023 0.000 1.116 33 M CB -0.652 31.957 32.600 0.015 0.000 1.348 33 M HN 0.350 nan 8.290 nan 0.000 0.407 34 L N -0.418 120.832 121.223 0.045 0.000 2.079 34 L HA -0.178 4.162 4.340 0.001 0.000 0.210 34 L C 2.541 179.445 176.870 0.058 0.000 1.081 34 L CA 1.203 56.075 54.840 0.055 0.000 0.752 34 L CB -1.169 40.930 42.059 0.066 0.000 0.896 34 L HN 0.459 nan 8.230 nan 0.000 0.433 35 A N -0.091 122.759 122.820 0.049 0.000 1.933 35 A HA -0.134 4.186 4.320 0.001 0.000 0.218 35 A C 2.519 180.125 177.584 0.037 0.000 1.175 35 A CA 1.655 53.717 52.037 0.042 0.000 0.628 35 A CB -0.599 18.421 19.000 0.034 0.000 0.814 35 A HN 0.403 nan 8.150 nan 0.000 0.444 36 A N -0.354 122.483 122.820 0.029 0.000 1.898 36 A HA 0.040 4.360 4.320 0.001 0.000 0.216 36 A C 2.152 179.747 177.584 0.018 0.000 1.181 36 A CA 1.338 53.383 52.037 0.013 0.000 0.620 36 A CB -0.537 18.463 19.000 0.001 0.000 0.819 36 A HN 0.452 nan 8.150 nan 0.000 0.442 37 L N -0.658 120.599 121.223 0.056 0.000 2.046 37 L HA -0.120 4.221 4.340 0.001 0.000 0.208 37 L C 2.844 179.838 176.870 0.207 0.000 1.077 37 L CA 1.155 56.074 54.840 0.133 0.000 0.747 37 L CB -0.745 41.432 42.059 0.195 0.000 0.896 37 L HN 0.485 nan 8.230 nan 0.000 0.432 38 G N -0.878 108.011 108.800 0.148 0.000 2.418 38 G HA2 -0.278 3.682 3.960 0.001 0.000 0.217 38 G HA3 -0.278 3.682 3.960 0.001 0.000 0.217 38 G C 1.522 176.487 174.900 0.107 0.000 1.158 38 G CA 0.500 45.685 45.100 0.141 0.000 0.771 38 G HN 0.282 nan 8.290 nan 0.000 0.545 39 E N 1.159 121.393 120.200 0.058 0.000 2.077 39 E HA -0.098 4.252 4.350 0.001 0.000 0.193 39 E C 2.809 179.411 176.600 0.002 0.000 0.989 39 E CA 1.275 57.691 56.400 0.027 0.000 0.800 39 E CB -0.383 29.322 29.700 0.009 0.000 0.746 39 E HN 0.282 nan 8.360 nan 0.000 0.452 40 A N 0.126 122.919 122.820 -0.045 0.000 1.873 40 A HA -0.127 4.193 4.320 0.001 0.000 0.215 40 A C 2.084 179.556 177.584 -0.187 0.000 1.186 40 A CA 1.244 53.185 52.037 -0.160 0.000 0.616 40 A CB -0.913 17.916 19.000 -0.286 0.000 0.823 40 A HN 0.267 nan 8.150 nan 0.000 0.442 41 F N 0.482 120.434 119.950 0.005 0.000 2.234 41 F HA 0.014 4.541 4.527 0.001 0.000 0.299 41 F C 2.612 178.415 175.800 0.004 0.000 1.087 41 F CA 0.890 58.893 58.000 0.005 0.000 1.340 41 F CB -0.857 38.146 39.000 0.004 0.000 1.031 41 F HN 0.275 nan 8.300 nan 0.000 0.500 42 G N -0.898 107.992 108.800 0.150 0.000 2.421 42 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 42 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 42 G C 1.747 176.678 174.900 0.052 0.000 1.171 42 G CA 1.527 46.679 45.100 0.087 0.000 0.775 42 G HN 0.295 nan 8.290 nan 0.000 0.543 43 T N 1.311 115.880 114.554 0.025 0.000 2.777 43 T HA 0.006 4.356 4.350 0.001 0.000 0.266 43 T C 2.438 177.143 174.700 0.008 0.000 1.040 43 T CA 0.787 62.891 62.100 0.007 0.000 1.141 43 T CB -0.191 68.668 68.868 -0.014 0.000 0.868 43 T HN 0.137 nan 8.240 nan 0.000 0.444 44 L N 0.841 122.066 121.223 0.003 0.000 2.131 44 L HA -0.050 4.291 4.340 0.001 0.000 0.210 44 L C 2.955 179.853 176.870 0.047 0.000 1.092 44 L CA 1.012 55.859 54.840 0.011 0.000 0.759 44 L CB -0.601 41.450 42.059 -0.013 0.000 0.903 44 L HN 0.235 nan 8.230 nan 0.000 0.435 45 A N -0.589 122.274 122.820 0.071 0.000 2.067 45 A HA -0.140 4.181 4.320 0.001 0.000 0.219 45 A C 2.046 179.656 177.584 0.043 0.000 1.158 45 A CA 1.206 53.284 52.037 0.069 0.000 0.661 45 A CB -0.197 18.849 19.000 0.076 0.000 0.801 45 A HN 0.320 nan 8.150 nan 0.000 0.452 46 E N 0.131 120.351 120.200 0.033 0.000 2.478 46 E HA -0.010 4.340 4.350 0.001 0.000 0.194 46 E C -0.449 176.162 176.600 0.018 0.000 1.045 46 E CA 0.204 56.618 56.400 0.023 0.000 0.868 46 E CB 0.008 29.719 29.700 0.019 0.000 0.885 46 E HN 0.521 nan 8.360 nan 0.000 0.505 47 D N 1.272 121.683 120.400 0.018 0.000 2.454 47 D HA 0.019 4.659 4.640 0.001 0.000 0.225 47 D C 0.921 177.229 176.300 0.014 0.000 1.081 47 D CA -0.229 53.779 54.000 0.012 0.000 0.864 47 D CB 0.751 41.555 40.800 0.007 0.000 1.040 47 D HN 0.049 nan 8.370 nan 0.000 0.517 48 E N 1.239 121.446 120.200 0.012 0.000 2.409 48 E HA -0.155 4.196 4.350 0.001 0.000 0.198 48 E C 1.127 177.732 176.600 0.008 0.000 1.024 48 E CA 0.725 57.131 56.400 0.010 0.000 0.861 48 E CB 0.002 29.706 29.700 0.008 0.000 0.788 48 E HN 0.279 nan 8.360 nan 0.000 0.521 49 S N 0.323 116.027 115.700 0.008 0.000 2.522 49 S HA 0.043 4.513 4.470 0.001 0.000 0.227 49 S C 0.871 175.476 174.600 0.009 0.000 0.986 49 S CA -0.201 58.003 58.200 0.008 0.000 0.929 49 S CB -0.144 63.060 63.200 0.007 0.000 0.769 49 S HN 0.096 nan 8.310 nan 0.000 0.529 50 V N 3.227 123.147 119.914 0.011 0.000 2.521 50 V HA 0.265 4.386 4.120 0.001 0.000 0.286 50 V C 1.201 177.304 176.094 0.016 0.000 1.034 50 V CA -0.282 62.026 62.300 0.014 0.000 1.045 50 V CB 0.795 32.629 31.823 0.018 0.000 0.974 50 V HN 0.375 nan 8.190 nan 0.000 0.480 51 R N 2.841 123.351 120.500 0.016 0.000 2.225 51 R HA 0.554 4.895 4.340 0.001 0.000 0.194 51 R C 0.316 176.628 176.300 0.020 0.000 0.957 51 R CA 0.793 56.901 56.100 0.012 0.000 1.042 51 R CB 0.537 30.843 30.300 0.010 0.000 1.004 51 R HN 0.777 nan 8.270 nan 0.000 0.509 52 A N -0.166 122.671 122.820 0.029 0.000 2.597 52 A HA 0.584 4.905 4.320 0.001 0.000 0.292 52 A C -1.521 176.093 177.584 0.050 0.000 1.057 52 A CA -0.537 51.524 52.037 0.040 0.000 0.674 52 A CB 1.523 20.542 19.000 0.032 0.000 1.278 52 A HN -0.120 nan 8.150 nan 0.000 0.416 53 V N 1.061 121.021 119.914 0.076 0.000 2.588 53 V HA 0.542 4.663 4.120 0.001 0.000 0.304 53 V C -0.516 175.638 176.094 0.100 0.000 1.042 53 V CA -0.621 61.731 62.300 0.087 0.000 0.877 53 V CB 1.738 33.649 31.823 0.146 0.000 0.996 53 V HN 0.777 nan 8.190 nan 0.000 0.425 54 V N 5.814 125.777 119.914 0.081 0.000 2.370 54 V HA 0.384 4.505 4.120 0.001 0.000 0.279 54 V C -0.242 175.926 176.094 0.123 0.000 1.029 54 V CA -0.496 61.862 62.300 0.096 0.000 0.870 54 V CB 1.512 33.378 31.823 0.072 0.000 0.984 54 V HN 0.650 nan 8.190 nan 0.000 0.451 55 L N 6.268 127.603 121.223 0.185 0.000 2.270 55 L HA 0.771 5.111 4.340 0.001 0.000 0.286 55 L C 0.346 177.400 176.870 0.306 0.000 1.059 55 L CA 0.344 55.327 54.840 0.239 0.000 0.839 55 L CB 0.309 42.559 42.059 0.318 0.000 1.221 55 L HN 0.746 nan 8.230 nan 0.000 0.431 56 A N 4.041 126.980 122.820 0.199 0.000 2.284 56 A HA 1.020 5.340 4.320 0.001 0.000 0.317 56 A C -0.818 176.833 177.584 0.112 0.000 1.120 56 A CA -0.099 52.063 52.037 0.209 0.000 0.900 56 A CB 1.344 20.404 19.000 0.100 0.000 1.319 56 A HN 1.056 nan 8.150 nan 0.000 0.494 57 A N -0.407 122.478 122.820 0.108 0.000 2.517 57 A HA 0.661 4.982 4.320 0.001 0.000 0.297 57 A C -0.298 177.306 177.584 0.034 0.000 1.050 57 A CA -0.299 51.767 52.037 0.048 0.000 0.694 57 A CB 0.873 19.876 19.000 0.005 0.000 1.277 57 A HN 0.945 nan 8.150 nan 0.000 0.400 58 S N 0.409 116.118 115.700 0.015 0.000 2.617 58 S HA 0.739 5.210 4.470 0.001 0.000 0.269 58 S C 0.962 175.616 174.600 0.090 0.000 1.292 58 S CA 0.742 58.943 58.200 0.002 0.000 1.010 58 S CB 1.078 64.270 63.200 -0.014 0.000 0.944 58 S HN 2.512 nan 8.310 nan 0.000 0.536 59 G N 0.921 109.764 108.800 0.073 0.000 2.598 59 G HA2 -0.159 3.801 3.960 0.001 0.000 0.244 59 G HA3 -0.159 3.801 3.960 0.001 0.000 0.244 59 G C 0.713 175.781 174.900 0.280 0.000 1.302 59 G CA 0.495 45.673 45.100 0.129 0.000 0.903 59 G HN 0.987 nan 8.290 nan 0.000 0.575 60 K N -0.856 119.706 120.400 0.269 0.000 2.228 60 K HA 0.741 5.061 4.320 0.001 0.000 0.202 60 K C 1.555 178.244 176.600 0.149 0.000 1.051 60 K CA 2.434 58.867 56.287 0.243 0.000 0.960 60 K CB -0.224 32.405 32.500 0.216 0.000 0.743 60 K HN 2.349 nan 8.250 nan 0.000 0.458 61 A N -1.019 121.922 122.820 0.202 0.000 2.320 61 A HA 0.689 5.010 4.320 0.001 0.000 0.334 61 A C 0.630 178.214 177.584 -0.000 0.000 1.147 61 A CA -0.569 51.481 52.037 0.021 0.000 0.820 61 A CB 0.664 19.739 19.000 0.124 0.000 1.218 61 A HN 0.345 nan 8.150 nan 0.000 0.482 62 F N 1.150 120.955 119.950 -0.242 0.000 2.053 62 F HA 0.193 4.721 4.527 0.001 0.000 0.292 62 F C 0.786 176.609 175.800 0.038 0.000 1.125 62 F CA 1.283 59.242 58.000 -0.069 0.000 1.193 62 F CB 0.073 38.999 39.000 -0.123 0.000 0.996 62 F HN 0.667 nan 8.300 nan 0.000 0.470 63 C N 0.182 119.497 119.300 0.025 0.000 3.050 63 C HA 0.611 5.071 4.460 0.001 0.000 0.416 63 C C 0.799 175.824 174.990 0.059 0.000 0.994 63 C CA -0.483 58.510 59.018 -0.042 0.000 1.222 63 C CB 0.214 27.849 27.740 -0.176 0.000 1.612 63 C HN 0.665 nan 8.230 nan 0.000 0.550 64 A N 3.509 126.371 122.820 0.069 0.000 2.169 64 A HA 0.601 4.922 4.320 0.001 0.000 0.212 64 A C 1.479 179.091 177.584 0.047 0.000 1.153 64 A CA 1.728 53.803 52.037 0.062 0.000 0.756 64 A CB -0.666 18.407 19.000 0.123 0.000 0.813 64 A HN 2.757 nan 8.150 nan 0.000 0.471 65 G N -1.482 107.336 108.800 0.030 0.000 2.416 65 G HA2 -0.100 3.860 3.960 0.001 0.000 0.203 65 G HA3 -0.100 3.860 3.960 0.001 0.000 0.203 65 G C -0.420 174.482 174.900 0.004 0.000 1.227 65 G CA -0.274 44.826 45.100 -0.001 0.000 1.041 65 G HN 0.460 nan 8.290 nan 0.000 0.546 66 H N 1.183 120.291 119.070 0.064 0.000 2.929 66 H HA 0.167 4.724 4.556 0.001 0.000 0.358 66 H C 0.077 175.468 175.328 0.105 0.000 1.111 66 H CA 0.986 57.097 56.048 0.105 0.000 1.409 66 H CB 0.711 30.567 29.762 0.156 0.000 1.373 66 H HN 0.499 nan 8.280 nan 0.000 0.610 67 D N 3.016 123.576 120.400 0.268 0.000 2.374 67 D HA 0.003 4.644 4.640 0.001 0.000 0.240 67 D C 1.253 177.667 176.300 0.189 0.000 1.229 67 D CA -0.151 53.961 54.000 0.187 0.000 0.895 67 D CB 0.410 41.303 40.800 0.155 0.000 1.046 67 D HN 0.440 nan 8.370 nan 0.000 0.498 68 L N 3.731 125.046 121.223 0.154 0.000 2.093 68 L HA -0.132 4.208 4.340 0.001 0.000 0.208 68 L C 2.550 179.490 176.870 0.117 0.000 1.085 68 L CA 0.811 55.731 54.840 0.134 0.000 0.755 68 L CB -0.249 41.870 42.059 0.101 0.000 0.904 68 L HN 0.392 nan 8.230 nan 0.000 0.435 69 K N 0.753 121.211 120.400 0.098 0.000 2.032 69 K HA -0.270 4.051 4.320 0.001 0.000 0.209 69 K C 2.058 178.704 176.600 0.076 0.000 1.048 69 K CA 1.901 58.233 56.287 0.074 0.000 0.927 69 K CB -0.050 32.484 32.500 0.058 0.000 0.712 69 K HN 0.242 nan 8.250 nan 0.000 0.441 70 E N 0.402 120.659 120.200 0.095 0.000 2.051 70 E HA -0.237 4.113 4.350 0.001 0.000 0.192 70 E C 2.068 178.741 176.600 0.120 0.000 0.991 70 E CA 1.869 58.325 56.400 0.094 0.000 0.799 70 E CB -0.125 29.649 29.700 0.122 0.000 0.748 70 E HN 0.517 nan 8.360 nan 0.000 0.449 71 M N -0.500 119.230 119.600 0.216 0.000 2.319 71 M HA 0.061 4.542 4.480 0.001 0.000 0.265 71 M C 2.027 178.511 176.300 0.306 0.000 1.068 71 M CA 1.327 56.846 55.300 0.365 0.000 1.118 71 M CB 0.025 32.880 32.600 0.425 0.000 1.395 71 M HN -0.170 nan 8.290 nan 0.000 0.435 72 R N 1.163 121.773 120.500 0.182 0.000 2.236 72 R HA 0.263 4.603 4.340 0.001 0.000 0.208 72 R C 1.950 178.286 176.300 0.061 0.000 1.036 72 R CA 1.216 57.401 56.100 0.142 0.000 1.001 72 R CB -0.855 29.501 30.300 0.093 0.000 0.896 72 R HN 0.566 nan 8.270 nan 0.000 0.464 73 A N -0.012 122.808 122.820 -0.000 0.000 1.877 73 A HA 0.014 4.334 4.320 0.001 0.000 0.216 73 A C 1.033 178.555 177.584 -0.104 0.000 1.186 73 A CA 1.799 53.804 52.037 -0.053 0.000 0.620 73 A CB -0.491 18.467 19.000 -0.070 0.000 0.822 73 A HN 0.415 nan 8.150 nan 0.000 0.443 74 E N 0.703 120.777 120.200 -0.211 0.000 2.914 74 E HA 0.525 4.875 4.350 0.001 0.000 0.246 74 E C -3.068 173.330 176.600 -0.338 0.000 1.146 74 E CA -1.890 54.357 56.400 -0.255 0.000 0.803 74 E CB 0.095 29.607 29.700 -0.313 0.000 1.409 74 E HN 0.400 nan 8.360 nan 0.000 0.392 75 P HA 0.471 nan 4.420 nan 0.000 0.276 75 P C -0.369 176.841 177.300 -0.151 0.000 1.235 75 P CA 0.017 63.054 63.100 -0.104 0.000 0.772 75 P CB 1.237 33.042 31.700 0.174 0.000 0.871 76 S N 0.481 116.012 115.700 -0.282 0.000 2.547 76 S HA 0.662 5.133 4.470 0.001 0.000 0.270 76 S C 1.049 175.597 174.600 -0.087 0.000 1.150 76 S CA -0.500 57.630 58.200 -0.116 0.000 0.850 76 S CB 1.487 64.622 63.200 -0.108 0.000 1.118 76 S HN 0.362 nan 8.310 nan 0.000 0.461 77 R N 1.369 121.891 120.500 0.036 0.000 2.073 77 R HA -0.006 4.334 4.340 0.001 0.000 0.234 77 R C 2.044 178.349 176.300 0.009 0.000 1.134 77 R CA 2.339 58.491 56.100 0.087 0.000 0.952 77 R CB -2.014 28.327 30.300 0.069 0.000 0.850 77 R HN 0.964 nan 8.270 nan 0.000 0.433 78 E N -1.119 119.066 120.200 -0.024 0.000 2.085 78 E HA -0.265 4.086 4.350 0.001 0.000 0.194 78 E C 1.991 178.534 176.600 -0.096 0.000 0.994 78 E CA 1.675 58.049 56.400 -0.043 0.000 0.801 78 E CB -0.416 29.268 29.700 -0.027 0.000 0.743 78 E HN 0.732 nan 8.360 nan 0.000 0.453 79 Y N 0.214 120.352 120.300 -0.271 0.000 2.145 79 Y HA -0.270 4.280 4.550 0.001 0.000 0.286 79 Y C 1.782 177.419 175.900 -0.438 0.000 1.145 79 Y CA 2.047 59.926 58.100 -0.370 0.000 1.148 79 Y CB -0.539 37.616 38.460 -0.509 0.000 0.981 79 Y HN 0.092 nan 8.280 nan 0.000 0.507 80 Y N 0.946 121.008 120.300 -0.396 0.000 2.181 80 Y HA -0.195 4.356 4.550 0.001 0.000 0.288 80 Y C 2.519 177.885 175.900 -0.891 0.000 1.146 80 Y CA 1.433 59.009 58.100 -0.873 0.000 1.164 80 Y CB -0.866 37.249 38.460 -0.576 0.000 0.982 80 Y HN 0.172 nan 8.280 nan 0.000 0.515 81 E N 0.661 120.711 120.200 -0.251 0.000 2.049 81 E HA -0.244 4.107 4.350 0.001 0.000 0.198 81 E C 2.022 178.531 176.600 -0.151 0.000 1.007 81 E CA 1.635 57.970 56.400 -0.109 0.000 0.809 81 E CB -0.238 29.436 29.700 -0.042 0.000 0.749 81 E HN 0.526 nan 8.360 nan 0.000 0.450 82 K N 0.263 120.524 120.400 -0.231 0.000 2.062 82 K HA -0.115 4.205 4.320 0.001 0.000 0.205 82 K C 2.273 178.733 176.600 -0.234 0.000 1.051 82 K CA 0.588 56.761 56.287 -0.190 0.000 0.941 82 K CB -0.216 32.179 32.500 -0.175 0.000 0.719 82 K HN 0.003 nan 8.250 nan 0.000 0.440 83 L N 0.670 121.606 121.223 -0.478 0.000 2.017 83 L HA -0.134 4.206 4.340 0.001 0.000 0.208 83 L C 1.884 178.732 176.870 -0.038 0.000 1.073 83 L CA 1.772 56.370 54.840 -0.404 0.000 0.745 83 L CB -0.470 41.108 42.059 -0.801 0.000 0.894 83 L HN -0.010 nan 8.230 nan 0.000 0.432 84 F N 0.289 120.193 119.950 -0.077 0.000 2.186 84 F HA 0.006 4.533 4.527 0.001 0.000 0.299 84 F C 2.609 178.425 175.800 0.028 0.000 1.090 84 F CA 0.631 58.638 58.000 0.012 0.000 1.307 84 F CB -1.826 37.166 39.000 -0.014 0.000 1.019 84 F HN 0.225 nan 8.300 nan 0.000 0.489 85 A N 0.317 123.229 122.820 0.152 0.000 1.930 85 A HA -0.166 4.154 4.320 0.001 0.000 0.217 85 A C 2.389 180.015 177.584 0.069 0.000 1.175 85 A CA 1.249 53.338 52.037 0.087 0.000 0.627 85 A CB -0.620 18.404 19.000 0.040 0.000 0.815 85 A HN 0.287 nan 8.150 nan 0.000 0.443 86 R N -1.235 119.300 120.500 0.059 0.000 2.081 86 R HA -0.151 4.190 4.340 0.001 0.000 0.235 86 R C 2.350 178.700 176.300 0.083 0.000 1.131 86 R CA 1.384 57.517 56.100 0.056 0.000 0.960 86 R CB -0.942 29.381 30.300 0.039 0.000 0.856 86 R HN 0.650 nan 8.270 nan 0.000 0.436 87 C N 0.474 119.860 119.300 0.143 0.000 2.413 87 C HA -0.137 4.324 4.460 0.001 0.000 0.276 87 C C 2.631 177.661 174.990 0.066 0.000 1.236 87 C CA 1.495 60.586 59.018 0.122 0.000 1.735 87 C CB -0.895 26.979 27.740 0.223 0.000 2.031 87 C HN 0.496 nan 8.230 nan 0.000 0.474 88 T N 0.631 115.233 114.554 0.079 0.000 2.720 88 T HA -0.156 4.194 4.350 0.001 0.000 0.268 88 T C 1.278 175.981 174.700 0.005 0.000 1.037 88 T CA 2.034 64.155 62.100 0.035 0.000 1.144 88 T CB -0.463 68.433 68.868 0.046 0.000 0.864 88 T HN 0.594 nan 8.240 nan 0.000 0.444 89 D N 0.686 121.097 120.400 0.017 0.000 2.117 89 D HA -0.060 4.580 4.640 0.001 0.000 0.197 89 D C 2.251 178.541 176.300 -0.016 0.000 0.987 89 D CA 0.659 54.661 54.000 0.003 0.000 0.829 89 D CB -0.539 40.272 40.800 0.018 0.000 0.961 89 D HN 0.222 nan 8.370 nan 0.000 0.460 90 V N 1.220 121.130 119.914 -0.007 0.000 2.295 90 V HA -0.241 3.879 4.120 0.001 0.000 0.246 90 V C 2.512 178.527 176.094 -0.132 0.000 1.049 90 V CA 1.202 63.483 62.300 -0.033 0.000 1.024 90 V CB -0.330 31.504 31.823 0.018 0.000 0.648 90 V HN 0.200 nan 8.190 nan 0.000 0.447 91 M N -0.668 118.873 119.600 -0.098 0.000 2.117 91 M HA -0.140 4.340 4.480 0.001 0.000 0.262 91 M C 2.220 178.418 176.300 -0.170 0.000 1.065 91 M CA 1.903 57.125 55.300 -0.129 0.000 1.114 91 M CB -1.095 31.461 32.600 -0.074 0.000 1.361 91 M HN 0.289 nan 8.290 nan 0.000 0.408 92 L N -0.435 120.712 121.223 -0.127 0.000 2.141 92 L HA -0.110 4.231 4.340 0.001 0.000 0.209 92 L C 2.722 179.498 176.870 -0.158 0.000 1.094 92 L CA 0.763 55.523 54.840 -0.133 0.000 0.763 92 L CB -0.876 41.135 42.059 -0.081 0.000 0.908 92 L HN 0.251 nan 8.230 nan 0.000 0.437 93 A N 0.522 123.245 122.820 -0.162 0.000 1.933 93 A HA -0.174 4.146 4.320 0.001 0.000 0.218 93 A C 2.216 179.608 177.584 -0.319 0.000 1.175 93 A CA 1.373 53.309 52.037 -0.168 0.000 0.628 93 A CB -0.556 18.388 19.000 -0.095 0.000 0.814 93 A HN 0.328 nan 8.150 nan 0.000 0.444 94 I N -0.825 119.429 120.570 -0.526 0.000 2.127 94 I HA -0.329 3.842 4.170 0.001 0.000 0.241 94 I C 2.814 178.741 176.117 -0.316 0.000 1.075 94 I CA 2.024 62.967 61.300 -0.596 0.000 1.334 94 I CB -0.352 37.312 38.000 -0.560 0.000 1.040 94 I HN 0.499 nan 8.210 nan 0.000 0.405 95 Q N 0.816 120.430 119.800 -0.310 0.000 2.224 95 Q HA -0.142 4.199 4.340 0.001 0.000 0.203 95 Q C 2.031 177.861 176.000 -0.283 0.000 0.970 95 Q CA 1.219 56.780 55.803 -0.404 0.000 0.865 95 Q CB 0.152 28.583 28.738 -0.512 0.000 0.922 95 Q HN 0.403 nan 8.270 nan 0.000 0.445 96 R N -0.484 119.915 120.500 -0.168 0.000 2.300 96 R HA 0.140 4.481 4.340 0.001 0.000 0.199 96 R C -0.087 176.205 176.300 -0.014 0.000 0.920 96 R CA -0.354 55.706 56.100 -0.066 0.000 1.046 96 R CB 0.223 30.493 30.300 -0.051 0.000 0.984 96 R HN 0.123 nan 8.270 nan 0.000 0.493 97 L N 2.687 123.899 121.223 -0.018 0.000 2.490 97 L HA 0.103 4.443 4.340 0.001 0.000 0.274 97 L C -1.982 174.924 176.870 0.060 0.000 1.201 97 L CA -1.453 53.418 54.840 0.051 0.000 0.869 97 L CB 0.692 42.815 42.059 0.106 0.000 1.123 97 L HN -0.102 nan 8.230 nan 0.000 0.484 98 P HA 0.185 nan 4.420 nan 0.000 0.259 98 P C -1.090 176.239 177.300 0.048 0.000 1.480 98 P CA 0.242 63.374 63.100 0.053 0.000 0.842 98 P CB 0.123 31.847 31.700 0.041 0.000 1.513 99 A N -0.191 122.666 122.820 0.061 0.000 2.475 99 A HA 0.702 5.022 4.320 0.001 0.000 0.301 99 A C -3.022 174.602 177.584 0.066 0.000 1.059 99 A CA -2.188 49.882 52.037 0.054 0.000 0.710 99 A CB 0.926 19.959 19.000 0.056 0.000 1.288 99 A HN -0.183 nan 8.150 nan 0.000 0.408 100 P HA 0.295 nan 4.420 nan 0.000 0.269 100 P C -0.782 176.563 177.300 0.074 0.000 1.209 100 P CA 0.032 63.163 63.100 0.051 0.000 0.776 100 P CB 0.679 32.390 31.700 0.019 0.000 0.876 101 V N 4.787 124.749 119.914 0.081 0.000 2.409 101 V HA 0.379 4.500 4.120 0.001 0.000 0.291 101 V C 0.173 176.320 176.094 0.088 0.000 1.020 101 V CA -0.363 62.004 62.300 0.111 0.000 0.848 101 V CB 1.184 33.079 31.823 0.120 0.000 0.990 101 V HN 0.362 nan 8.190 nan 0.000 0.430 102 I N 4.099 124.726 120.570 0.094 0.000 2.362 102 I HA 0.654 4.825 4.170 0.001 0.000 0.289 102 I C 0.588 176.767 176.117 0.102 0.000 0.994 102 I CA -0.518 60.826 61.300 0.074 0.000 1.158 102 I CB 1.764 39.797 38.000 0.056 0.000 1.315 102 I HN 0.657 nan 8.210 nan 0.000 0.451 103 A N 6.774 129.642 122.820 0.079 0.000 2.362 103 A HA 0.410 4.731 4.320 0.001 0.000 0.276 103 A C 0.179 177.783 177.584 0.032 0.000 1.153 103 A CA -0.405 51.681 52.037 0.083 0.000 0.813 103 A CB 0.295 19.282 19.000 -0.021 0.000 1.081 103 A HN 0.812 nan 8.150 nan 0.000 0.507 104 R N 3.426 124.000 120.500 0.123 0.000 2.346 104 R HA 0.443 4.783 4.340 0.001 0.000 0.309 104 R C -1.573 174.807 176.300 0.134 0.000 1.119 104 R CA -0.221 55.952 56.100 0.123 0.000 1.112 104 R CB 0.341 30.740 30.300 0.166 0.000 1.132 104 R HN 0.458 nan 8.270 nan 0.000 0.538 105 V N 6.590 126.473 119.914 -0.051 0.000 2.304 105 V HA 0.137 4.257 4.120 0.001 0.000 0.269 105 V C 0.954 177.054 176.094 0.010 0.000 1.036 105 V CA -0.566 61.615 62.300 -0.198 0.000 0.840 105 V CB 0.752 32.371 31.823 -0.339 0.000 1.036 105 V HN 0.786 nan 8.190 nan 0.000 0.466 106 H N 2.842 121.944 119.070 0.052 0.000 2.652 106 H HA 0.482 5.038 4.556 0.001 0.000 0.274 106 H C 0.413 175.743 175.328 0.005 0.000 1.021 106 H CA 0.525 56.595 56.048 0.037 0.000 1.187 106 H CB 1.342 31.146 29.762 0.069 0.000 1.505 106 H HN 0.609 nan 8.280 nan 0.000 0.530 107 G N 1.377 109.824 108.800 -0.589 0.000 2.731 107 G HA2 0.391 4.351 3.960 0.001 0.000 0.309 107 G HA3 0.391 4.351 3.960 0.001 0.000 0.309 107 G C -0.935 173.737 174.900 -0.381 0.000 1.273 107 G CA -0.525 44.299 45.100 -0.459 0.000 0.798 107 G HN 0.255 nan 8.290 nan 0.000 0.509 108 I N -0.694 119.690 120.570 -0.310 0.000 2.752 108 I HA 0.560 4.731 4.170 0.001 0.000 0.287 108 I C 0.358 176.392 176.117 -0.139 0.000 1.188 108 I CA -0.303 60.838 61.300 -0.265 0.000 1.427 108 I CB 0.858 38.761 38.000 -0.163 0.000 1.365 108 I HN 0.772 nan 8.210 nan 0.000 0.585 109 A N 4.709 127.419 122.820 -0.184 0.000 2.363 109 A HA 0.734 5.054 4.320 0.001 0.000 0.296 109 A C -0.056 177.558 177.584 0.050 0.000 1.237 109 A CA -0.125 51.918 52.037 0.009 0.000 0.773 109 A CB 0.413 19.380 19.000 -0.056 0.000 1.153 109 A HN 0.963 nan 8.150 nan 0.000 0.473 110 T N -0.252 114.339 114.554 0.062 0.000 2.863 110 T HA 0.814 5.165 4.350 0.001 0.000 0.285 110 T C 0.629 175.328 174.700 -0.001 0.000 1.009 110 T CA 0.471 62.576 62.100 0.008 0.000 0.989 110 T CB 1.448 70.294 68.868 -0.037 0.000 1.004 110 T HN 2.526 nan 8.240 nan 0.000 0.455 111 A N 2.659 125.454 122.820 -0.042 0.000 5.277 111 A HA -0.111 4.209 4.320 0.001 0.000 0.304 111 A C 2.028 179.596 177.584 -0.027 0.000 1.976 111 A CA 1.754 53.758 52.037 -0.055 0.000 0.715 111 A CB -2.146 16.825 19.000 -0.048 0.000 1.275 111 A HN 2.353 nan 8.150 nan 0.000 0.367 112 A N -0.906 121.897 122.820 -0.027 0.000 2.125 112 A HA 0.282 4.603 4.320 0.001 0.000 0.219 112 A C 2.661 180.242 177.584 -0.005 0.000 1.156 112 A CA 2.204 54.208 52.037 -0.054 0.000 0.671 112 A CB -1.395 17.490 19.000 -0.192 0.000 0.794 112 A HN 2.338 nan 8.150 nan 0.000 0.459 113 G N -1.263 107.560 108.800 0.039 0.000 2.403 113 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 113 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 113 G C 1.688 176.718 174.900 0.217 0.000 1.154 113 G CA 1.106 46.292 45.100 0.145 0.000 0.784 113 G HN 0.549 nan 8.290 nan 0.000 0.538 114 C N -0.035 119.351 119.300 0.144 0.000 2.440 114 C HA 0.006 4.466 4.460 0.001 0.000 0.278 114 C C 2.742 177.797 174.990 0.109 0.000 1.295 114 C CA 1.497 60.614 59.018 0.165 0.000 1.738 114 C CB -0.828 26.991 27.740 0.133 0.000 1.987 114 C HN 0.594 nan 8.230 nan 0.000 0.492 115 Q N -0.118 119.717 119.800 0.058 0.000 2.096 115 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 115 Q C 2.239 178.269 176.000 0.050 0.000 0.982 115 Q CA 1.803 57.623 55.803 0.028 0.000 0.850 115 Q CB -0.233 28.501 28.738 -0.007 0.000 0.901 115 Q HN 0.730 nan 8.270 nan 0.000 0.422 116 L N -0.247 121.035 121.223 0.098 0.000 2.012 116 L HA -0.236 4.104 4.340 0.001 0.000 0.210 116 L C 2.446 179.402 176.870 0.142 0.000 1.073 116 L CA 1.197 56.120 54.840 0.139 0.000 0.748 116 L CB -0.450 41.767 42.059 0.263 0.000 0.891 116 L HN 0.179 nan 8.230 nan 0.000 0.431 117 V N -0.083 119.924 119.914 0.155 0.000 2.287 117 V HA -0.325 3.796 4.120 0.001 0.000 0.248 117 V C 2.677 178.787 176.094 0.026 0.000 1.053 117 V CA 1.909 64.245 62.300 0.061 0.000 1.027 117 V CB -0.976 30.882 31.823 0.059 0.000 0.646 117 V HN 0.525 nan 8.190 nan 0.000 0.447 118 A N -0.976 121.860 122.820 0.026 0.000 2.019 118 A HA -0.158 4.163 4.320 0.001 0.000 0.219 118 A C 2.163 179.755 177.584 0.013 0.000 1.164 118 A CA 1.697 53.738 52.037 0.006 0.000 0.644 118 A CB -0.366 18.635 19.000 0.002 0.000 0.805 118 A HN 0.424 nan 8.150 nan 0.000 0.449 119 M N -0.744 118.858 119.600 0.004 0.000 2.388 119 M HA 0.057 4.538 4.480 0.001 0.000 0.265 119 M C 0.809 177.087 176.300 -0.037 0.000 1.088 119 M CA 0.017 55.296 55.300 -0.035 0.000 1.134 119 M CB -1.438 31.123 32.600 -0.066 0.000 1.384 119 M HN 0.330 nan 8.290 nan 0.000 0.447 120 C N 2.179 121.481 119.300 0.003 0.000 2.703 120 C HA -0.028 4.433 4.460 0.001 0.000 0.411 120 C C 1.962 176.980 174.990 0.047 0.000 1.290 120 C CA -0.618 58.412 59.018 0.021 0.000 2.054 120 C CB 0.231 28.004 27.740 0.055 0.000 2.732 120 C HN 0.529 nan 8.230 nan 0.000 0.650 121 D N 0.653 121.093 120.400 0.068 0.000 2.144 121 D HA -0.005 4.635 4.640 0.001 0.000 0.200 121 D C 0.304 176.631 176.300 0.045 0.000 0.978 121 D CA 1.432 55.499 54.000 0.112 0.000 0.833 121 D CB 0.163 41.025 40.800 0.102 0.000 0.961 121 D HN 0.463 nan 8.370 nan 0.000 0.470 122 L N -0.990 120.247 121.223 0.023 0.000 2.376 122 L HA 0.670 5.011 4.340 0.001 0.000 0.258 122 L C -1.008 175.861 176.870 -0.001 0.000 1.013 122 L CA -0.969 53.870 54.840 -0.002 0.000 0.822 122 L CB 2.544 44.598 42.059 -0.008 0.000 1.388 122 L HN -0.207 nan 8.230 nan 0.000 0.413 123 A N 1.067 123.875 122.820 -0.021 0.000 2.517 123 A HA 0.804 5.124 4.320 0.001 0.000 0.297 123 A C -1.656 175.913 177.584 -0.026 0.000 1.050 123 A CA -0.472 51.548 52.037 -0.029 0.000 0.694 123 A CB 1.915 20.878 19.000 -0.061 0.000 1.277 123 A HN 0.299 nan 8.150 nan 0.000 0.400 124 V N 1.298 121.206 119.914 -0.009 0.000 2.448 124 V HA 0.785 4.906 4.120 0.001 0.000 0.295 124 V C 0.421 176.527 176.094 0.021 0.000 1.025 124 V CA -0.039 62.264 62.300 0.005 0.000 0.859 124 V CB 1.351 33.185 31.823 0.018 0.000 0.988 124 V HN 1.468 nan 8.190 nan 0.000 0.431 125 A N 3.085 125.930 122.820 0.041 0.000 2.356 125 A HA 0.902 5.222 4.320 0.001 0.000 0.323 125 A C 0.186 177.810 177.584 0.067 0.000 1.119 125 A CA -0.438 51.651 52.037 0.087 0.000 0.790 125 A CB 1.592 20.719 19.000 0.211 0.000 1.273 125 A HN 0.906 nan 8.150 nan 0.000 0.452 126 T N -1.385 113.204 114.554 0.060 0.000 2.882 126 T HA 0.339 4.690 4.350 0.001 0.000 0.287 126 T C 0.963 175.684 174.700 0.034 0.000 1.014 126 T CA -0.267 61.859 62.100 0.044 0.000 1.049 126 T CB 0.928 69.823 68.868 0.045 0.000 1.001 126 T HN 0.723 nan 8.240 nan 0.000 0.525 127 R N 0.494 121.007 120.500 0.023 0.000 2.189 127 R HA -0.084 4.257 4.340 0.001 0.000 0.223 127 R C 1.311 177.610 176.300 -0.001 0.000 1.092 127 R CA 1.677 57.787 56.100 0.018 0.000 0.989 127 R CB -0.244 30.063 30.300 0.011 0.000 0.876 127 R HN 0.862 nan 8.270 nan 0.000 0.457 128 D N -0.292 120.094 120.400 -0.024 0.000 2.350 128 D HA 0.040 4.681 4.640 0.001 0.000 0.213 128 D C 0.199 176.422 176.300 -0.128 0.000 1.031 128 D CA 0.150 54.110 54.000 -0.067 0.000 0.861 128 D CB -0.111 40.650 40.800 -0.066 0.000 0.926 128 D HN 0.192 nan 8.370 nan 0.000 0.520 129 A N 0.715 123.461 122.820 -0.124 0.000 2.531 129 A HA 0.334 4.655 4.320 0.001 0.000 0.236 129 A C 0.290 177.680 177.584 -0.324 0.000 1.062 129 A CA 0.083 51.958 52.037 -0.270 0.000 0.760 129 A CB 0.125 18.980 19.000 -0.242 0.000 0.995 129 A HN 0.206 nan 8.150 nan 0.000 0.501 130 R N 0.109 120.282 120.500 -0.545 0.000 2.795 130 R HA 0.645 4.985 4.340 0.001 0.000 0.275 130 R C -1.784 174.218 176.300 -0.495 0.000 0.981 130 R CA -0.439 55.421 56.100 -0.399 0.000 0.917 130 R CB 1.784 31.728 30.300 -0.594 0.000 1.202 130 R HN 0.607 nan 8.270 nan 0.000 0.469 131 F N 0.681 120.756 119.950 0.208 0.000 2.529 131 F HA 0.746 5.273 4.527 0.001 0.000 0.320 131 F C -0.028 175.873 175.800 0.169 0.000 1.118 131 F CA -0.624 57.474 58.000 0.162 0.000 0.915 131 F CB 2.390 41.416 39.000 0.043 0.000 1.161 131 F HN 0.581 nan 8.300 nan 0.000 0.445 132 A N 1.090 123.998 122.820 0.145 0.000 2.572 132 A HA 0.769 5.090 4.320 0.001 0.000 0.295 132 A C -1.328 176.192 177.584 -0.106 0.000 1.072 132 A CA -0.828 51.154 52.037 -0.093 0.000 0.691 132 A CB 1.653 20.338 19.000 -0.526 0.000 1.291 132 A HN 0.906 nan 8.150 nan 0.000 0.404 133 V N 0.511 120.330 119.914 -0.158 0.000 2.192 133 V HA 0.477 4.597 4.120 0.001 0.000 0.264 133 V C 0.525 176.466 176.094 -0.256 0.000 1.155 133 V CA 0.450 62.635 62.300 -0.192 0.000 1.005 133 V CB -0.481 31.217 31.823 -0.208 0.000 1.201 133 V HN 1.099 nan 8.190 nan 0.000 0.468 134 S N 1.192 116.750 115.700 -0.237 0.000 2.597 134 S HA 0.215 4.685 4.470 0.001 0.000 0.224 134 S C 1.788 176.275 174.600 -0.189 0.000 0.955 134 S CA 0.352 58.403 58.200 -0.249 0.000 0.933 134 S CB 0.626 63.636 63.200 -0.317 0.000 0.788 134 S HN 0.900 nan 8.310 nan 0.000 0.488 135 G N 2.466 111.158 108.800 -0.180 0.000 2.475 135 G HA2 -0.215 3.745 3.960 0.001 0.000 0.220 135 G HA3 -0.215 3.745 3.960 0.001 0.000 0.220 135 G C 1.155 175.982 174.900 -0.121 0.000 1.125 135 G CA 0.987 46.006 45.100 -0.136 0.000 0.755 135 G HN 0.556 nan 8.290 nan 0.000 0.565 136 I N 1.538 122.011 120.570 -0.162 0.000 2.454 136 I HA -0.106 4.064 4.170 0.001 0.000 0.254 136 I C 1.783 177.855 176.117 -0.074 0.000 1.156 136 I CA 0.811 62.050 61.300 -0.102 0.000 1.433 136 I CB -0.236 37.685 38.000 -0.132 0.000 1.082 136 I HN 0.028 nan 8.210 nan 0.000 0.432 137 N N 0.093 118.736 118.700 -0.096 0.000 2.520 137 N HA -0.061 4.680 4.740 0.001 0.000 0.185 137 N C 1.415 176.897 175.510 -0.048 0.000 1.068 137 N CA 1.448 54.454 53.050 -0.074 0.000 0.911 137 N CB -0.181 38.248 38.487 -0.097 0.000 0.961 137 N HN 0.488 nan 8.380 nan 0.000 0.446 138 V N -4.573 115.315 119.914 -0.044 0.000 3.214 138 V HA 0.590 4.710 4.120 0.001 0.000 0.330 138 V C 1.113 177.196 176.094 -0.018 0.000 1.403 138 V CA 0.074 62.360 62.300 -0.024 0.000 1.143 138 V CB -0.005 31.808 31.823 -0.016 0.000 1.098 138 V HN 0.158 nan 8.190 nan 0.000 0.463 139 G N 0.909 109.698 108.800 -0.018 0.000 2.143 139 G HA2 -0.227 3.734 3.960 0.001 0.000 0.249 139 G HA3 -0.227 3.734 3.960 0.001 0.000 0.249 139 G C -0.352 174.549 174.900 0.002 0.000 0.981 139 G CA 0.385 45.483 45.100 -0.004 0.000 0.665 139 G HN 0.896 nan 8.290 nan 0.000 0.528 140 L N 1.054 122.271 121.223 -0.010 0.000 2.366 140 L HA 0.749 5.090 4.340 0.001 0.000 0.266 140 L C 0.204 177.077 176.870 0.005 0.000 1.010 140 L CA -1.518 53.315 54.840 -0.011 0.000 0.879 140 L CB 0.337 42.366 42.059 -0.050 0.000 1.228 140 L HN 0.188 nan 8.230 nan 0.000 0.439 141 F N 4.273 124.159 119.950 -0.106 0.000 2.629 141 F HA 0.004 4.531 4.527 0.001 0.000 0.377 141 F C 0.915 176.631 175.800 -0.140 0.000 1.101 141 F CA 0.263 58.189 58.000 -0.123 0.000 1.301 141 F CB 0.500 39.429 39.000 -0.119 0.000 1.062 141 F HN 0.511 nan 8.300 nan 0.000 0.583 142 C N 6.604 125.623 119.300 -0.468 0.000 3.329 142 C HA 0.034 4.495 4.460 0.001 0.000 0.537 142 C C 1.861 176.755 174.990 -0.160 0.000 1.034 142 C CA 0.158 58.986 59.018 -0.317 0.000 1.086 142 C CB -2.369 25.154 27.740 -0.363 0.000 1.392 142 C HN 0.981 nan 8.230 nan 0.000 0.612 143 S N 1.614 117.357 115.700 0.072 0.000 2.355 143 S HA -0.157 4.313 4.470 0.001 0.000 0.222 143 S C 2.257 176.862 174.600 0.009 0.000 1.031 143 S CA 2.177 60.466 58.200 0.149 0.000 0.993 143 S CB -0.212 63.050 63.200 0.103 0.000 0.859 143 S HN 0.936 nan 8.310 nan 0.000 0.453 144 T N 0.454 114.959 114.554 -0.083 0.000 2.777 144 T HA 0.025 4.375 4.350 0.001 0.000 0.266 144 T C -0.947 173.719 174.700 -0.056 0.000 1.040 144 T CA 0.844 62.901 62.100 -0.072 0.000 1.141 144 T CB -1.823 66.984 68.868 -0.101 0.000 0.868 144 T HN 0.263 nan 8.240 nan 0.000 0.444 145 P HA 0.059 nan 4.420 nan 0.000 0.218 145 P C 1.859 179.124 177.300 -0.058 0.000 1.149 145 P CA 1.298 64.358 63.100 -0.067 0.000 0.817 145 P CB -0.675 30.971 31.700 -0.090 0.000 0.785 146 G N -0.415 108.347 108.800 -0.064 0.000 2.443 146 G HA2 -0.194 3.767 3.960 0.001 0.000 0.219 146 G HA3 -0.194 3.767 3.960 0.001 0.000 0.219 146 G C 1.584 176.486 174.900 0.004 0.000 1.131 146 G CA 0.402 45.482 45.100 -0.033 0.000 0.775 146 G HN 0.136 nan 8.290 nan 0.000 0.547 147 V N 1.533 121.451 119.914 0.006 0.000 2.252 147 V HA -0.214 3.907 4.120 0.001 0.000 0.249 147 V C 3.299 179.396 176.094 0.004 0.000 1.056 147 V CA 2.287 64.593 62.300 0.009 0.000 1.022 147 V CB -0.889 30.936 31.823 0.004 0.000 0.641 147 V HN 0.475 nan 8.190 nan 0.000 0.445 148 A N -0.567 122.250 122.820 -0.006 0.000 1.872 148 A HA -0.129 4.191 4.320 0.001 0.000 0.214 148 A C 2.133 179.717 177.584 0.001 0.000 1.187 148 A CA 1.811 53.846 52.037 -0.003 0.000 0.614 148 A CB -0.578 18.416 19.000 -0.009 0.000 0.826 148 A HN 0.438 nan 8.150 nan 0.000 0.442 149 L N 1.044 122.262 121.223 -0.008 0.000 2.042 149 L HA -0.146 4.195 4.340 0.001 0.000 0.210 149 L C 2.593 179.462 176.870 -0.001 0.000 1.076 149 L CA 2.756 57.589 54.840 -0.013 0.000 0.749 149 L CB -0.561 41.481 42.059 -0.028 0.000 0.893 149 L HN 0.477 nan 8.230 nan 0.000 0.432 150 S N -1.471 114.235 115.700 0.010 0.000 2.555 150 S HA -0.078 4.393 4.470 0.001 0.000 0.230 150 S C 1.793 176.405 174.600 0.020 0.000 0.978 150 S CA 0.451 58.665 58.200 0.024 0.000 0.934 150 S CB -0.502 62.722 63.200 0.040 0.000 0.766 150 S HN 0.554 nan 8.310 nan 0.000 0.533 151 R N 0.390 120.901 120.500 0.019 0.000 2.393 151 R HA 0.370 4.710 4.340 0.001 0.000 0.244 151 R C 1.150 177.469 176.300 0.033 0.000 0.920 151 R CA 0.113 56.229 56.100 0.027 0.000 1.076 151 R CB -0.039 30.283 30.300 0.037 0.000 1.119 151 R HN 0.523 nan 8.270 nan 0.000 0.524 152 N N -0.341 118.369 118.700 0.016 0.000 2.297 152 N HA 0.036 4.777 4.740 0.001 0.000 0.208 152 N C -0.227 175.276 175.510 -0.011 0.000 1.176 152 N CA 0.095 53.148 53.050 0.005 0.000 0.882 152 N CB 1.482 39.961 38.487 -0.014 0.000 1.134 152 N HN -0.062 nan 8.380 nan 0.000 0.489 153 V N -1.864 118.045 119.914 -0.008 0.000 3.102 153 V HA 0.777 4.898 4.120 0.001 0.000 0.312 153 V C 0.340 176.437 176.094 0.005 0.000 1.135 153 V CA -0.899 61.395 62.300 -0.010 0.000 1.022 153 V CB 1.006 32.817 31.823 -0.021 0.000 1.056 153 V HN -0.019 nan 8.190 nan 0.000 0.436 154 G N 1.229 110.033 108.800 0.006 0.000 2.614 154 G HA2 0.250 4.210 3.960 0.001 0.000 0.239 154 G HA3 0.250 4.210 3.960 0.001 0.000 0.239 154 G C 0.529 175.448 174.900 0.033 0.000 1.240 154 G CA -0.111 44.998 45.100 0.015 0.000 0.842 154 G HN 0.978 nan 8.290 nan 0.000 0.584 155 R N 0.408 120.929 120.500 0.036 0.000 2.080 155 R HA -0.097 4.244 4.340 0.001 0.000 0.236 155 R C 2.573 178.930 176.300 0.094 0.000 1.137 155 R CA 1.702 57.840 56.100 0.063 0.000 0.943 155 R CB -0.178 30.146 30.300 0.039 0.000 0.846 155 R HN 0.520 nan 8.270 nan 0.000 0.431 156 K N 0.175 120.609 120.400 0.056 0.000 2.097 156 K HA -0.050 4.271 4.320 0.001 0.000 0.205 156 K C 2.181 178.843 176.600 0.103 0.000 1.050 156 K CA 1.153 57.481 56.287 0.068 0.000 0.938 156 K CB -0.095 32.416 32.500 0.019 0.000 0.718 156 K HN 0.148 nan 8.250 nan 0.000 0.442 157 A N 1.615 124.475 122.820 0.066 0.000 1.877 157 A HA -0.144 4.176 4.320 0.001 0.000 0.216 157 A C 2.378 179.999 177.584 0.061 0.000 1.186 157 A CA 1.931 54.000 52.037 0.053 0.000 0.620 157 A CB -0.711 18.303 19.000 0.025 0.000 0.822 157 A HN 0.333 nan 8.150 nan 0.000 0.443 158 A N -1.304 121.557 122.820 0.068 0.000 1.877 158 A HA -0.074 4.246 4.320 0.001 0.000 0.216 158 A C 2.100 179.729 177.584 0.075 0.000 1.186 158 A CA 1.610 53.678 52.037 0.051 0.000 0.620 158 A CB -0.790 18.244 19.000 0.057 0.000 0.822 158 A HN 0.628 nan 8.150 nan 0.000 0.443 159 F N 0.564 120.527 119.950 0.021 0.000 2.126 159 F HA -0.193 4.334 4.527 0.001 0.000 0.299 159 F C 2.329 178.146 175.800 0.028 0.000 1.096 159 F CA 2.248 60.278 58.000 0.049 0.000 1.255 159 F CB -0.110 38.921 39.000 0.052 0.000 0.997 159 F HN 0.448 nan 8.300 nan 0.000 0.479 160 E N -0.011 120.331 120.200 0.237 0.000 2.077 160 E HA -0.267 4.084 4.350 0.001 0.000 0.193 160 E C 2.240 178.837 176.600 -0.004 0.000 0.989 160 E CA 1.695 58.173 56.400 0.130 0.000 0.800 160 E CB -0.184 29.583 29.700 0.113 0.000 0.746 160 E HN 0.471 nan 8.360 nan 0.000 0.452 161 M N 0.192 119.773 119.600 -0.032 0.000 2.117 161 M HA -0.184 4.297 4.480 0.001 0.000 0.262 161 M C 2.355 178.537 176.300 -0.196 0.000 1.065 161 M CA 1.313 56.559 55.300 -0.091 0.000 1.114 161 M CB -0.171 32.387 32.600 -0.070 0.000 1.361 161 M HN 0.198 nan 8.290 nan 0.000 0.408 162 L N -0.419 120.638 121.223 -0.277 0.000 2.056 162 L HA -0.135 4.205 4.340 0.001 0.000 0.207 162 L C 2.435 178.998 176.870 -0.512 0.000 1.078 162 L CA 0.900 55.422 54.840 -0.531 0.000 0.749 162 L CB -0.665 40.989 42.059 -0.676 0.000 0.901 162 L HN 0.276 nan 8.230 nan 0.000 0.433 163 V N -4.471 115.247 119.914 -0.326 0.000 2.951 163 V HA -0.063 4.057 4.120 0.001 0.000 0.255 163 V C 2.228 178.264 176.094 -0.095 0.000 1.088 163 V CA 1.482 63.687 62.300 -0.158 0.000 1.109 163 V CB -0.804 30.946 31.823 -0.123 0.000 0.724 163 V HN 0.570 nan 8.190 nan 0.000 0.471 164 T N -3.390 111.103 114.554 -0.102 0.000 3.040 164 T HA 0.368 4.719 4.350 0.001 0.000 0.252 164 T C 1.856 176.486 174.700 -0.117 0.000 1.064 164 T CA 1.098 63.154 62.100 -0.074 0.000 1.110 164 T CB 0.218 69.062 68.868 -0.039 0.000 0.921 164 T HN 1.530 nan 8.240 nan 0.000 0.480 165 G N 1.599 110.296 108.800 -0.172 0.000 2.168 165 G HA2 -0.225 3.736 3.960 0.001 0.000 0.263 165 G HA3 -0.225 3.736 3.960 0.001 0.000 0.263 165 G C -0.109 174.640 174.900 -0.252 0.000 0.977 165 G CA 0.236 45.204 45.100 -0.220 0.000 0.659 165 G HN 0.629 nan 8.290 nan 0.000 0.533 166 E N -0.393 119.704 120.200 -0.172 0.000 2.373 166 E HA 0.444 4.795 4.350 0.001 0.000 0.263 166 E C 0.377 176.896 176.600 -0.135 0.000 1.073 166 E CA -0.610 55.706 56.400 -0.140 0.000 0.894 166 E CB 0.468 30.148 29.700 -0.033 0.000 1.008 166 E HN 0.138 nan 8.360 nan 0.000 0.420 167 F N 0.639 120.577 119.950 -0.021 0.000 2.506 167 F HA 0.032 4.560 4.527 0.001 0.000 0.351 167 F C 0.642 176.454 175.800 0.020 0.000 1.136 167 F CA -0.099 57.896 58.000 -0.007 0.000 1.298 167 F CB 0.480 39.463 39.000 -0.028 0.000 1.145 167 F HN 0.008 nan 8.300 nan 0.000 0.593 168 V N 2.515 122.610 119.914 0.302 0.000 2.555 168 V HA 0.365 4.486 4.120 0.001 0.000 0.302 168 V C -0.181 176.059 176.094 0.243 0.000 1.038 168 V CA -1.077 61.347 62.300 0.208 0.000 0.887 168 V CB 1.771 33.685 31.823 0.151 0.000 0.991 168 V HN 0.872 nan 8.190 nan 0.000 0.434 169 S N 3.709 119.499 115.700 0.149 0.000 2.596 169 S HA 0.426 4.897 4.470 0.001 0.000 0.260 169 S C 1.365 176.078 174.600 0.188 0.000 1.336 169 S CA 0.218 58.494 58.200 0.126 0.000 0.993 169 S CB 1.331 64.566 63.200 0.059 0.000 0.923 169 S HN 1.151 nan 8.310 nan 0.000 0.567 170 A N 0.986 123.921 122.820 0.192 0.000 1.898 170 A HA -0.074 4.247 4.320 0.001 0.000 0.216 170 A C 1.878 179.495 177.584 0.054 0.000 1.181 170 A CA 1.566 53.733 52.037 0.216 0.000 0.620 170 A CB -1.071 18.045 19.000 0.193 0.000 0.819 170 A HN 0.907 nan 8.150 nan 0.000 0.442 171 D N 0.173 120.596 120.400 0.038 0.000 2.117 171 D HA -0.132 4.508 4.640 0.001 0.000 0.197 171 D C 1.224 177.519 176.300 -0.008 0.000 0.987 171 D CA 1.444 55.449 54.000 0.007 0.000 0.829 171 D CB -0.340 40.465 40.800 0.009 0.000 0.961 171 D HN 0.362 nan 8.370 nan 0.000 0.460 172 D N 0.556 120.959 120.400 0.006 0.000 2.144 172 D HA -0.066 4.574 4.640 0.001 0.000 0.200 172 D C 2.046 178.318 176.300 -0.046 0.000 0.978 172 D CA 0.967 54.963 54.000 -0.006 0.000 0.833 172 D CB -0.245 40.566 40.800 0.019 0.000 0.961 172 D HN 0.104 nan 8.370 nan 0.000 0.470 173 A N 0.965 123.732 122.820 -0.087 0.000 1.933 173 A HA -0.222 4.099 4.320 0.001 0.000 0.218 173 A C 2.079 179.539 177.584 -0.208 0.000 1.175 173 A CA 1.744 53.641 52.037 -0.233 0.000 0.628 173 A CB -0.463 18.178 19.000 -0.598 0.000 0.814 173 A HN 0.175 nan 8.150 nan 0.000 0.444 174 K N -0.636 119.674 120.400 -0.149 0.000 2.026 174 K HA -0.100 4.220 4.320 0.001 0.000 0.208 174 K C 2.070 178.625 176.600 -0.075 0.000 1.048 174 K CA 1.393 57.615 56.287 -0.108 0.000 0.929 174 K CB -0.590 31.869 32.500 -0.069 0.000 0.713 174 K HN 0.366 nan 8.250 nan 0.000 0.439 175 G N 1.438 110.205 108.800 -0.056 0.000 2.442 175 G HA2 -0.237 3.724 3.960 0.001 0.000 0.219 175 G HA3 -0.237 3.724 3.960 0.001 0.000 0.219 175 G C 1.468 176.343 174.900 -0.041 0.000 1.141 175 G CA 0.796 45.873 45.100 -0.039 0.000 0.763 175 G HN 0.249 nan 8.290 nan 0.000 0.554 176 L N -0.198 120.992 121.223 -0.055 0.000 2.217 176 L HA 0.191 4.532 4.340 0.001 0.000 0.211 176 L C 2.230 179.068 176.870 -0.053 0.000 1.107 176 L CA 0.807 55.618 54.840 -0.050 0.000 0.783 176 L CB -0.041 41.984 42.059 -0.058 0.000 0.919 176 L HN 0.460 nan 8.230 nan 0.000 0.442 177 G N -0.557 108.200 108.800 -0.072 0.000 2.168 177 G HA2 -0.254 3.707 3.960 0.001 0.000 0.197 177 G HA3 -0.254 3.707 3.960 0.001 0.000 0.197 177 G C 0.570 175.415 174.900 -0.091 0.000 0.997 177 G CA 0.212 45.274 45.100 -0.064 0.000 0.658 177 G HN 0.193 nan 8.290 nan 0.000 0.513 178 L N 0.843 121.974 121.223 -0.153 0.000 2.270 178 L HA 0.596 4.937 4.340 0.001 0.000 0.210 178 L C 1.317 178.035 176.870 -0.253 0.000 1.104 178 L CA 1.708 56.420 54.840 -0.213 0.000 0.804 178 L CB 0.353 42.223 42.059 -0.316 0.000 0.937 178 L HN 0.900 nan 8.230 nan 0.000 0.450 179 V N -4.073 115.690 119.914 -0.253 0.000 3.102 179 V HA 0.527 4.648 4.120 0.001 0.000 0.312 179 V C 0.309 176.336 176.094 -0.111 0.000 1.135 179 V CA -0.579 61.608 62.300 -0.188 0.000 1.022 179 V CB 1.673 33.361 31.823 -0.225 0.000 1.056 179 V HN 0.113 nan 8.190 nan 0.000 0.436 180 N N 0.441 119.097 118.700 -0.073 0.000 2.387 180 N HA 0.241 4.982 4.740 0.001 0.000 0.176 180 N C 0.019 175.506 175.510 -0.039 0.000 1.022 180 N CA 0.473 53.493 53.050 -0.050 0.000 0.883 180 N CB 0.125 38.589 38.487 -0.038 0.000 1.019 180 N HN 0.561 nan 8.380 nan 0.000 0.435 181 R N 0.287 120.767 120.500 -0.033 0.000 2.651 181 R HA 0.502 4.843 4.340 0.001 0.000 0.278 181 R C -1.569 174.726 176.300 -0.008 0.000 1.010 181 R CA -0.629 55.461 56.100 -0.017 0.000 0.896 181 R CB 1.941 32.236 30.300 -0.007 0.000 1.211 181 R HN -0.221 nan 8.270 nan 0.000 0.456 182 V N 2.413 122.327 119.914 -0.001 0.000 2.531 182 V HA 0.606 4.726 4.120 0.001 0.000 0.301 182 V C -0.072 176.031 176.094 0.014 0.000 1.034 182 V CA -0.809 61.499 62.300 0.014 0.000 0.865 182 V CB 1.951 33.782 31.823 0.014 0.000 0.995 182 V HN 0.634 nan 8.190 nan 0.000 0.424 183 V N 1.644 121.570 119.914 0.021 0.000 3.130 183 V HA 1.019 5.140 4.120 0.001 0.000 0.310 183 V C 0.218 176.325 176.094 0.021 0.000 1.158 183 V CA -0.976 61.335 62.300 0.019 0.000 1.029 183 V CB 1.778 33.612 31.823 0.019 0.000 1.057 183 V HN 1.174 nan 8.190 nan 0.000 0.436 184 A N 1.884 124.715 122.820 0.017 0.000 2.483 184 A HA 0.527 4.847 4.320 0.001 0.000 0.238 184 A C -1.269 176.330 177.584 0.024 0.000 1.070 184 A CA -0.358 51.689 52.037 0.017 0.000 0.770 184 A CB -0.477 18.531 19.000 0.013 0.000 1.008 184 A HN 0.856 nan 8.150 nan 0.000 0.497 185 P HA -0.240 nan 4.420 nan 0.000 0.216 185 P C 1.223 178.542 177.300 0.031 0.000 1.154 185 P CA 2.217 65.340 63.100 0.038 0.000 0.865 185 P CB 0.027 31.750 31.700 0.038 0.000 0.789 186 K N -0.818 119.595 120.400 0.022 0.000 2.362 186 K HA 0.053 4.374 4.320 0.001 0.000 0.200 186 K C 1.613 178.223 176.600 0.016 0.000 1.046 186 K CA 1.455 57.753 56.287 0.017 0.000 0.952 186 K CB -0.520 31.988 32.500 0.013 0.000 0.753 186 K HN -0.006 nan 8.250 nan 0.000 0.466 187 A N 0.848 123.680 122.820 0.019 0.000 2.308 187 A HA 0.160 4.481 4.320 0.001 0.000 0.217 187 A C 1.769 179.366 177.584 0.021 0.000 1.216 187 A CA -0.254 51.793 52.037 0.018 0.000 0.864 187 A CB -0.147 18.862 19.000 0.016 0.000 0.902 187 A HN 0.277 nan 8.150 nan 0.000 0.499 188 L N 0.316 121.555 121.223 0.028 0.000 1.989 188 L HA -0.167 4.174 4.340 0.001 0.000 0.211 188 L C 1.613 178.501 176.870 0.030 0.000 1.071 188 L CA 2.497 57.358 54.840 0.035 0.000 0.749 188 L CB -0.514 41.575 42.059 0.050 0.000 0.890 188 L HN 0.342 nan 8.230 nan 0.000 0.431 189 D N -0.316 120.098 120.400 0.024 0.000 2.123 189 D HA -0.185 4.455 4.640 0.001 0.000 0.196 189 D C 1.818 178.129 176.300 0.019 0.000 0.992 189 D CA 1.476 55.487 54.000 0.020 0.000 0.833 189 D CB -0.245 40.563 40.800 0.013 0.000 0.954 189 D HN 0.425 nan 8.370 nan 0.000 0.455 190 D N 0.269 120.679 120.400 0.017 0.000 2.117 190 D HA -0.137 4.503 4.640 0.001 0.000 0.197 190 D C 2.001 178.311 176.300 0.016 0.000 0.987 190 D CA 0.824 54.833 54.000 0.015 0.000 0.829 190 D CB -0.129 40.679 40.800 0.013 0.000 0.961 190 D HN 0.177 nan 8.370 nan 0.000 0.460 191 E N 0.342 120.553 120.200 0.018 0.000 2.072 191 E HA -0.091 4.260 4.350 0.001 0.000 0.191 191 E C 2.087 178.698 176.600 0.018 0.000 0.985 191 E CA 0.471 56.881 56.400 0.017 0.000 0.801 191 E CB -0.133 29.578 29.700 0.018 0.000 0.750 191 E HN 0.111 nan 8.360 nan 0.000 0.452 192 I N 0.943 121.527 120.570 0.023 0.000 2.179 192 I HA -0.215 3.955 4.170 0.001 0.000 0.242 192 I C 2.301 178.432 176.117 0.023 0.000 1.088 192 I CA 1.452 62.768 61.300 0.027 0.000 1.357 192 I CB -1.102 36.919 38.000 0.035 0.000 1.051 192 I HN 0.254 nan 8.210 nan 0.000 0.409 193 E N 1.481 121.694 120.200 0.021 0.000 2.110 193 E HA -0.158 4.193 4.350 0.001 0.000 0.193 193 E C 2.169 178.780 176.600 0.018 0.000 0.988 193 E CA 1.671 58.082 56.400 0.020 0.000 0.804 193 E CB -0.187 29.524 29.700 0.018 0.000 0.745 193 E HN 0.372 nan 8.360 nan 0.000 0.458 194 A N 0.679 123.509 122.820 0.017 0.000 1.908 194 A HA -0.210 4.111 4.320 0.001 0.000 0.218 194 A C 2.383 179.976 177.584 0.014 0.000 1.181 194 A CA 2.004 54.050 52.037 0.015 0.000 0.627 194 A CB -0.696 18.312 19.000 0.012 0.000 0.818 194 A HN 0.490 nan 8.150 nan 0.000 0.445 195 M N -0.605 119.003 119.600 0.013 0.000 2.123 195 M HA -0.095 4.386 4.480 0.001 0.000 0.263 195 M C 1.969 178.276 176.300 0.013 0.000 1.069 195 M CA 1.746 57.052 55.300 0.010 0.000 1.133 195 M CB -0.164 32.441 32.600 0.008 0.000 1.356 195 M HN 0.197 nan 8.290 nan 0.000 0.415 196 V N 0.673 120.598 119.914 0.018 0.000 2.287 196 V HA -0.276 3.844 4.120 0.001 0.000 0.248 196 V C 2.595 178.701 176.094 0.021 0.000 1.053 196 V CA 2.185 64.497 62.300 0.020 0.000 1.027 196 V CB -1.142 30.695 31.823 0.024 0.000 0.646 196 V HN 0.757 nan 8.190 nan 0.000 0.447 197 S N -0.151 115.562 115.700 0.023 0.000 2.399 197 S HA -0.244 4.226 4.470 0.001 0.000 0.231 197 S C 1.916 176.535 174.600 0.032 0.000 1.022 197 S CA 1.479 59.696 58.200 0.028 0.000 0.983 197 S CB -0.424 62.792 63.200 0.027 0.000 0.803 197 S HN 0.628 nan 8.310 nan 0.000 0.480 198 K N 1.026 121.442 120.400 0.026 0.000 2.026 198 K HA 0.069 4.390 4.320 0.001 0.000 0.208 198 K C 2.109 178.724 176.600 0.025 0.000 1.048 198 K CA 1.719 58.023 56.287 0.028 0.000 0.929 198 K CB -0.471 32.039 32.500 0.017 0.000 0.713 198 K HN 0.405 nan 8.250 nan 0.000 0.439 199 I N 0.675 121.252 120.570 0.012 0.000 2.179 199 I HA -0.272 3.899 4.170 0.001 0.000 0.242 199 I C 2.185 178.303 176.117 0.002 0.000 1.088 199 I CA 1.064 62.363 61.300 -0.001 0.000 1.357 199 I CB -0.271 37.726 38.000 -0.004 0.000 1.051 199 I HN -0.063 nan 8.210 nan 0.000 0.409 200 V N 1.098 121.022 119.914 0.017 0.000 2.594 200 V HA -0.275 3.846 4.120 0.001 0.000 0.253 200 V C 2.580 178.701 176.094 0.044 0.000 1.069 200 V CA 1.813 64.127 62.300 0.024 0.000 1.082 200 V CB -0.921 30.921 31.823 0.032 0.000 0.680 200 V HN 0.511 nan 8.190 nan 0.000 0.469 201 A N -0.939 121.921 122.820 0.067 0.000 2.119 201 A HA -0.042 4.278 4.320 0.001 0.000 0.217 201 A C 1.291 178.976 177.584 0.168 0.000 1.153 201 A CA 0.858 52.976 52.037 0.134 0.000 0.692 201 A CB -0.142 18.938 19.000 0.134 0.000 0.799 201 A HN 0.416 nan 8.150 nan 0.000 0.458 202 K N 0.140 120.551 120.400 0.018 0.000 2.087 202 K HA 0.433 4.753 4.320 0.001 0.000 0.255 202 K C -2.994 173.391 176.600 -0.358 0.000 0.988 202 K CA -2.779 53.395 56.287 -0.189 0.000 0.915 202 K CB -0.197 32.219 32.500 -0.141 0.000 1.043 202 K HN -0.079 nan 8.250 nan 0.000 0.457 203 P HA 0.113 nan 4.420 nan 0.000 0.267 203 P C 0.682 177.809 177.300 -0.288 0.000 1.205 203 P CA -0.189 62.570 63.100 -0.567 0.000 0.765 203 P CB 0.599 31.807 31.700 -0.820 0.000 0.828 204 R N 4.235 124.630 120.500 -0.175 0.000 2.091 204 R HA -0.201 4.140 4.340 0.001 0.000 0.238 204 R C 1.734 177.980 176.300 -0.090 0.000 1.136 204 R CA 2.325 58.366 56.100 -0.099 0.000 0.959 204 R CB -1.151 29.116 30.300 -0.054 0.000 0.856 204 R HN 0.520 nan 8.270 nan 0.000 0.437 205 A N 0.740 123.501 122.820 -0.099 0.000 1.892 205 A HA -0.175 4.145 4.320 0.001 0.000 0.218 205 A C 2.450 179.988 177.584 -0.076 0.000 1.188 205 A CA 2.374 54.367 52.037 -0.073 0.000 0.631 205 A CB -0.876 18.081 19.000 -0.073 0.000 0.822 205 A HN 0.543 nan 8.150 nan 0.000 0.447 206 A N -0.890 121.858 122.820 -0.120 0.000 1.873 206 A HA 0.056 4.377 4.320 0.001 0.000 0.215 206 A C 2.242 179.778 177.584 -0.081 0.000 1.186 206 A CA 1.711 53.684 52.037 -0.107 0.000 0.616 206 A CB -0.916 17.987 19.000 -0.162 0.000 0.823 206 A HN 0.420 nan 8.150 nan 0.000 0.442 207 V N -0.037 119.822 119.914 -0.092 0.000 2.343 207 V HA -0.232 3.889 4.120 0.001 0.000 0.247 207 V C 3.046 179.122 176.094 -0.030 0.000 1.051 207 V CA 1.889 64.150 62.300 -0.064 0.000 1.036 207 V CB -1.272 30.512 31.823 -0.066 0.000 0.654 207 V HN 0.611 nan 8.190 nan 0.000 0.451 208 A N 1.162 123.969 122.820 -0.022 0.000 1.858 208 A HA -0.256 4.064 4.320 0.001 0.000 0.216 208 A C 2.317 179.912 177.584 0.018 0.000 1.190 208 A CA 2.472 54.512 52.037 0.005 0.000 0.617 208 A CB -0.532 18.469 19.000 0.002 0.000 0.827 208 A HN 0.636 nan 8.150 nan 0.000 0.443 209 M N -1.068 118.535 119.600 0.004 0.000 2.229 209 M HA 0.039 4.519 4.480 0.001 0.000 0.264 209 M C 1.972 178.287 176.300 0.026 0.000 1.063 209 M CA 1.931 57.240 55.300 0.015 0.000 1.114 209 M CB -1.020 31.583 32.600 0.005 0.000 1.387 209 M HN 0.200 nan 8.290 nan 0.000 0.420 210 G N 1.538 110.344 108.800 0.011 0.000 2.404 210 G HA2 -0.207 3.753 3.960 0.001 0.000 0.215 210 G HA3 -0.207 3.753 3.960 0.001 0.000 0.215 210 G C 1.654 176.580 174.900 0.043 0.000 1.174 210 G CA 1.046 46.155 45.100 0.015 0.000 0.780 210 G HN 0.613 nan 8.290 nan 0.000 0.537 211 K N 0.634 121.058 120.400 0.041 0.000 2.057 211 K HA 0.038 4.358 4.320 0.001 0.000 0.207 211 K C 2.735 179.466 176.600 0.218 0.000 1.049 211 K CA 1.415 57.766 56.287 0.105 0.000 0.931 211 K CB -0.364 32.207 32.500 0.118 0.000 0.714 211 K HN 0.182 nan 8.250 nan 0.000 0.440 212 A N 2.084 124.997 122.820 0.156 0.000 1.877 212 A HA -0.163 4.158 4.320 0.001 0.000 0.216 212 A C 2.138 179.806 177.584 0.140 0.000 1.186 212 A CA 1.456 53.586 52.037 0.155 0.000 0.620 212 A CB -0.798 18.257 19.000 0.091 0.000 0.822 212 A HN 0.465 nan 8.150 nan 0.000 0.443 213 L N -1.356 119.926 121.223 0.098 0.000 2.046 213 L HA -0.150 4.191 4.340 0.001 0.000 0.208 213 L C 2.293 179.193 176.870 0.050 0.000 1.077 213 L CA 2.577 57.455 54.840 0.062 0.000 0.747 213 L CB -1.109 40.978 42.059 0.046 0.000 0.896 213 L HN 0.437 nan 8.230 nan 0.000 0.432 214 F N 0.560 120.447 119.950 -0.105 0.000 2.063 214 F HA -0.329 4.199 4.527 0.001 0.000 0.298 214 F C 2.237 177.870 175.800 -0.277 0.000 1.109 214 F CA 2.211 60.060 58.000 -0.251 0.000 1.212 214 F CB -0.663 38.085 39.000 -0.421 0.000 0.973 214 F HN 0.138 nan 8.300 nan 0.000 0.480 215 Y N -0.102 120.229 120.300 0.051 0.000 2.457 215 Y HA 0.028 4.578 4.550 0.001 0.000 0.292 215 Y C 2.464 178.310 175.900 -0.090 0.000 1.125 215 Y CA 0.891 58.955 58.100 -0.059 0.000 1.254 215 Y CB -0.533 37.959 38.460 0.054 0.000 1.012 215 Y HN -0.031 nan 8.280 nan 0.000 0.555 216 R N 0.188 120.727 120.500 0.064 0.000 2.066 216 R HA -0.195 4.146 4.340 0.001 0.000 0.232 216 R C 2.171 178.436 176.300 -0.058 0.000 1.131 216 R CA 1.749 57.856 56.100 0.012 0.000 0.955 216 R CB -0.360 29.949 30.300 0.016 0.000 0.851 216 R HN 0.416 nan 8.270 nan 0.000 0.432 217 Q N 0.862 120.594 119.800 -0.114 0.000 2.230 217 Q HA -0.070 4.270 4.340 0.001 0.000 0.202 217 Q C 1.758 177.628 176.000 -0.217 0.000 0.963 217 Q CA 1.321 57.030 55.803 -0.157 0.000 0.866 217 Q CB -0.492 28.145 28.738 -0.168 0.000 0.931 217 Q HN 0.370 nan 8.270 nan 0.000 0.452 218 I N 0.563 120.952 120.570 -0.302 0.000 2.614 218 I HA -0.137 4.033 4.170 0.001 0.000 0.258 218 I C 0.899 176.907 176.117 -0.182 0.000 1.189 218 I CA 1.094 62.195 61.300 -0.333 0.000 1.462 218 I CB 0.166 37.841 38.000 -0.541 0.000 1.092 218 I HN 0.273 nan 8.210 nan 0.000 0.442 219 E N -0.526 119.602 120.200 -0.120 0.000 2.465 219 E HA 0.102 4.453 4.350 0.001 0.000 0.195 219 E C 0.387 176.951 176.600 -0.060 0.000 1.028 219 E CA -0.055 56.304 56.400 -0.069 0.000 0.899 219 E CB 0.523 30.203 29.700 -0.035 0.000 1.032 219 E HN 0.256 nan 8.360 nan 0.000 0.468 220 T N 0.772 115.280 114.554 -0.077 0.000 2.742 220 T HA 0.109 4.460 4.350 0.001 0.000 0.282 220 T C -1.332 173.326 174.700 -0.070 0.000 1.025 220 T CA -0.952 61.112 62.100 -0.060 0.000 1.020 220 T CB 1.325 70.163 68.868 -0.050 0.000 1.317 220 T HN 0.123 nan 8.240 nan 0.000 0.538 221 D N 0.912 121.281 120.400 -0.052 0.000 2.358 221 D HA 0.090 4.730 4.640 0.001 0.000 0.244 221 D C 1.401 177.661 176.300 -0.067 0.000 1.163 221 D CA -0.501 53.470 54.000 -0.049 0.000 0.945 221 D CB 0.915 41.700 40.800 -0.025 0.000 1.152 221 D HN 0.550 nan 8.370 nan 0.000 0.451 222 I N -0.075 120.455 120.570 -0.067 0.000 2.361 222 I HA -0.250 3.921 4.170 0.001 0.000 0.251 222 I C 2.356 178.452 176.117 -0.036 0.000 1.133 222 I CA 1.240 62.471 61.300 -0.115 0.000 1.413 222 I CB -0.003 37.947 38.000 -0.084 0.000 1.073 222 I HN 0.544 nan 8.210 nan 0.000 0.424 223 E N -0.070 120.158 120.200 0.047 0.000 2.072 223 E HA -0.174 4.177 4.350 0.001 0.000 0.190 223 E C 2.206 178.852 176.600 0.076 0.000 0.982 223 E CA 1.286 57.752 56.400 0.109 0.000 0.803 223 E CB 0.113 29.858 29.700 0.075 0.000 0.755 223 E HN 0.423 nan 8.360 nan 0.000 0.453 224 S N 0.502 116.217 115.700 0.024 0.000 2.368 224 S HA -0.194 4.276 4.470 0.001 0.000 0.225 224 S C 2.027 176.627 174.600 0.000 0.000 1.030 224 S CA 1.004 59.211 58.200 0.011 0.000 0.999 224 S CB -0.293 62.903 63.200 -0.007 0.000 0.844 224 S HN 0.464 nan 8.310 nan 0.000 0.459 225 A N 0.712 123.502 122.820 -0.051 0.000 1.883 225 A HA -0.132 4.189 4.320 0.001 0.000 0.217 225 A C 1.935 179.489 177.584 -0.050 0.000 1.186 225 A CA 1.609 53.582 52.037 -0.107 0.000 0.624 225 A CB -1.030 17.833 19.000 -0.227 0.000 0.822 225 A HN 0.516 nan 8.150 nan 0.000 0.444 226 Y N -0.091 120.196 120.300 -0.021 0.000 2.224 226 Y HA -0.064 4.486 4.550 0.001 0.000 0.289 226 Y C 2.907 178.800 175.900 -0.010 0.000 1.146 226 Y CA 0.429 58.520 58.100 -0.015 0.000 1.182 226 Y CB -0.780 37.672 38.460 -0.013 0.000 0.983 226 Y HN 0.341 nan 8.280 nan 0.000 0.524 227 A N -0.215 122.693 122.820 0.147 0.000 1.902 227 A HA -0.231 4.090 4.320 0.001 0.000 0.217 227 A C 2.079 179.699 177.584 0.060 0.000 1.181 227 A CA 2.075 54.160 52.037 0.081 0.000 0.623 227 A CB -0.775 18.257 19.000 0.053 0.000 0.818 227 A HN 0.414 nan 8.150 nan 0.000 0.443 228 D N -0.233 120.196 120.400 0.048 0.000 2.103 228 D HA 0.013 4.653 4.640 0.001 0.000 0.199 228 D C 2.080 178.404 176.300 0.040 0.000 0.978 228 D CA 1.565 55.584 54.000 0.031 0.000 0.829 228 D CB -0.294 40.514 40.800 0.012 0.000 0.981 228 D HN 0.293 nan 8.370 nan 0.000 0.464 229 A N 0.219 123.072 122.820 0.055 0.000 1.933 229 A HA 0.048 4.368 4.320 0.001 0.000 0.218 229 A C 2.363 179.991 177.584 0.074 0.000 1.175 229 A CA 2.020 54.096 52.037 0.065 0.000 0.628 229 A CB -1.200 17.851 19.000 0.085 0.000 0.814 229 A HN 0.358 nan 8.150 nan 0.000 0.444 230 G N -1.411 107.441 108.800 0.086 0.000 2.433 230 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 230 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 230 G C 1.701 176.622 174.900 0.036 0.000 1.186 230 G CA 1.751 46.884 45.100 0.056 0.000 0.779 230 G HN 0.465 nan 8.290 nan 0.000 0.543 231 T N 0.083 114.657 114.554 0.034 0.000 2.867 231 T HA -0.076 4.275 4.350 0.001 0.000 0.268 231 T C 2.577 177.291 174.700 0.023 0.000 1.057 231 T CA 2.146 64.260 62.100 0.024 0.000 1.136 231 T CB -0.491 68.390 68.868 0.022 0.000 0.874 231 T HN 0.274 nan 8.240 nan 0.000 0.466 232 T N 1.510 116.080 114.554 0.027 0.000 2.777 232 T HA 0.004 4.355 4.350 0.001 0.000 0.266 232 T C 1.896 176.609 174.700 0.021 0.000 1.040 232 T CA 1.374 63.488 62.100 0.023 0.000 1.141 232 T CB -0.296 68.588 68.868 0.027 0.000 0.868 232 T HN 0.336 nan 8.240 nan 0.000 0.444 233 M N 0.718 120.333 119.600 0.025 0.000 2.175 233 M HA 0.005 4.486 4.480 0.001 0.000 0.264 233 M C 2.441 178.751 176.300 0.016 0.000 1.063 233 M CA 1.310 56.622 55.300 0.021 0.000 1.119 233 M CB -0.222 32.394 32.600 0.027 0.000 1.377 233 M HN 0.308 nan 8.290 nan 0.000 0.415 234 A N -0.740 122.091 122.820 0.017 0.000 1.933 234 A HA -0.227 4.094 4.320 0.001 0.000 0.218 234 A C 2.296 179.889 177.584 0.014 0.000 1.175 234 A CA 1.782 53.828 52.037 0.015 0.000 0.628 234 A CB -1.550 17.459 19.000 0.014 0.000 0.814 234 A HN 0.738 nan 8.150 nan 0.000 0.444 235 C N -0.050 119.259 119.300 0.014 0.000 2.453 235 C HA -0.100 4.361 4.460 0.001 0.000 0.277 235 C C 2.563 177.559 174.990 0.009 0.000 1.262 235 C CA 1.387 60.413 59.018 0.012 0.000 1.718 235 C CB -1.753 25.994 27.740 0.012 0.000 2.031 235 C HN 0.768 nan 8.230 nan 0.000 0.480 236 N N -0.448 118.256 118.700 0.007 0.000 2.104 236 N HA -0.230 4.510 4.740 0.001 0.000 0.190 236 N C 1.818 177.331 175.510 0.006 0.000 1.024 236 N CA 1.696 54.746 53.050 -0.001 0.000 0.853 236 N CB -0.241 38.242 38.487 -0.005 0.000 1.008 236 N HN 0.502 nan 8.380 nan 0.000 0.424 237 M N 0.143 119.751 119.600 0.013 0.000 2.374 237 M HA 0.039 4.520 4.480 0.001 0.000 0.264 237 M C 1.218 177.534 176.300 0.026 0.000 1.067 237 M CA 1.135 56.448 55.300 0.021 0.000 1.103 237 M CB 0.030 32.642 32.600 0.021 0.000 1.402 237 M HN 0.200 nan 8.290 nan 0.000 0.444 238 M N -0.031 119.582 119.600 0.022 0.000 2.595 238 M HA 0.054 4.534 4.480 0.001 0.000 0.248 238 M C 0.346 176.661 176.300 0.025 0.000 1.119 238 M CA 0.284 55.599 55.300 0.024 0.000 1.079 238 M CB -1.422 31.190 32.600 0.020 0.000 1.472 238 M HN 0.221 nan 8.290 nan 0.000 0.501 239 D N 1.466 121.878 120.400 0.020 0.000 2.424 239 D HA 0.017 4.658 4.640 0.001 0.000 0.244 239 D C -1.835 174.488 176.300 0.038 0.000 1.134 239 D CA -1.367 52.644 54.000 0.018 0.000 0.881 239 D CB 2.189 42.987 40.800 -0.004 0.000 1.191 239 D HN -0.020 nan 8.370 nan 0.000 0.445 240 P HA -0.162 nan 4.420 nan 0.000 0.217 240 P C 1.370 178.739 177.300 0.114 0.000 1.148 240 P CA 1.216 64.361 63.100 0.074 0.000 0.828 240 P CB 0.127 31.872 31.700 0.075 0.000 0.783 241 S N -0.980 114.775 115.700 0.092 0.000 2.406 241 S HA -0.035 4.436 4.470 0.001 0.000 0.228 241 S C 2.063 176.800 174.600 0.229 0.000 1.020 241 S CA 0.951 59.237 58.200 0.143 0.000 0.965 241 S CB -1.260 61.841 63.200 -0.164 0.000 0.798 241 S HN 0.108 nan 8.310 nan 0.000 0.488 242 A N 2.227 125.110 122.820 0.105 0.000 1.872 242 A HA 0.225 4.546 4.320 0.001 0.000 0.214 242 A C 2.278 179.951 177.584 0.148 0.000 1.187 242 A CA 1.143 53.254 52.037 0.124 0.000 0.614 242 A CB -0.864 18.168 19.000 0.053 0.000 0.826 242 A HN 0.495 nan 8.150 nan 0.000 0.442 243 L N -0.567 120.725 121.223 0.115 0.000 2.042 243 L HA -0.232 4.108 4.340 0.001 0.000 0.210 243 L C 2.677 179.618 176.870 0.118 0.000 1.076 243 L CA 1.928 56.828 54.840 0.100 0.000 0.749 243 L CB -0.486 41.618 42.059 0.075 0.000 0.893 243 L HN 0.555 nan 8.230 nan 0.000 0.432 244 E N 0.561 120.853 120.200 0.154 0.000 2.072 244 E HA -0.130 4.221 4.350 0.001 0.000 0.190 244 E C 2.128 178.799 176.600 0.119 0.000 0.982 244 E CA 1.406 57.883 56.400 0.129 0.000 0.803 244 E CB -0.439 29.350 29.700 0.148 0.000 0.755 244 E HN 0.293 nan 8.360 nan 0.000 0.453 245 G N 0.270 109.246 108.800 0.294 0.000 2.440 245 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 245 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 245 G C 1.711 176.708 174.900 0.161 0.000 1.154 245 G CA 1.118 46.374 45.100 0.261 0.000 0.767 245 G HN 0.258 nan 8.290 nan 0.000 0.552 246 V N 0.662 120.676 119.914 0.168 0.000 2.323 246 V HA -0.148 3.973 4.120 0.001 0.000 0.244 246 V C 3.027 179.225 176.094 0.174 0.000 1.041 246 V CA 2.135 64.534 62.300 0.165 0.000 1.025 246 V CB -0.250 31.646 31.823 0.122 0.000 0.656 246 V HN 0.502 nan 8.190 nan 0.000 0.451 247 S N 0.210 115.973 115.700 0.106 0.000 2.370 247 S HA -0.233 4.237 4.470 0.001 0.000 0.226 247 S C 2.146 176.764 174.600 0.030 0.000 1.033 247 S CA 1.869 60.105 58.200 0.061 0.000 1.011 247 S CB -0.380 62.842 63.200 0.037 0.000 0.852 247 S HN 0.606 nan 8.310 nan 0.000 0.457 248 A N 0.788 123.612 122.820 0.007 0.000 1.908 248 A HA -0.031 4.290 4.320 0.001 0.000 0.218 248 A C 2.021 179.600 177.584 -0.009 0.000 1.181 248 A CA 1.761 53.768 52.037 -0.050 0.000 0.627 248 A CB -1.213 17.693 19.000 -0.156 0.000 0.818 248 A HN 0.747 nan 8.150 nan 0.000 0.445 249 F N 0.683 120.591 119.950 -0.070 0.000 2.126 249 F HA -0.166 4.361 4.527 0.001 0.000 0.299 249 F C 1.786 177.567 175.800 -0.032 0.000 1.096 249 F CA 1.892 59.864 58.000 -0.046 0.000 1.255 249 F CB -0.317 38.672 39.000 -0.017 0.000 0.997 249 F HN 0.139 nan 8.300 nan 0.000 0.479 250 L N -0.071 121.057 121.223 -0.159 0.000 2.201 250 L HA -0.123 4.217 4.340 0.001 0.000 0.212 250 L C 1.718 178.453 176.870 -0.225 0.000 1.105 250 L CA 1.346 56.030 54.840 -0.261 0.000 0.775 250 L CB -0.580 41.462 42.059 -0.028 0.000 0.913 250 L HN 0.178 nan 8.230 nan 0.000 0.440 251 E N -0.022 120.088 120.200 -0.150 0.000 2.444 251 E HA 0.029 4.380 4.350 0.001 0.000 0.191 251 E C -0.305 176.217 176.600 -0.131 0.000 1.041 251 E CA -0.188 56.141 56.400 -0.118 0.000 0.883 251 E CB 0.296 29.951 29.700 -0.075 0.000 1.024 251 E HN 0.206 nan 8.360 nan 0.000 0.470 252 K N 1.316 121.607 120.400 -0.182 0.000 3.278 252 K HA -0.255 4.065 4.320 0.001 0.000 0.270 252 K C -0.328 176.209 176.600 -0.105 0.000 0.955 252 K CA 0.667 56.860 56.287 -0.156 0.000 0.723 252 K CB -1.605 30.807 32.500 -0.146 0.000 1.382 252 K HN 0.321 nan 8.250 nan 0.000 0.461 253 R N -2.659 117.780 120.500 -0.101 0.000 2.799 253 R HA 0.725 5.066 4.340 0.001 0.000 0.270 253 R C -0.378 175.848 176.300 -0.124 0.000 1.010 253 R CA -0.937 55.105 56.100 -0.098 0.000 0.916 253 R CB 1.023 31.266 30.300 -0.094 0.000 1.228 253 R HN 0.095 nan 8.270 nan 0.000 0.469 254 R N 1.446 121.862 120.500 -0.139 0.000 2.490 254 R HA 0.345 4.685 4.340 0.001 0.000 0.280 254 R C -2.161 173.956 176.300 -0.305 0.000 1.077 254 R CA -1.534 54.444 56.100 -0.203 0.000 1.065 254 R CB -0.806 29.397 30.300 -0.162 0.000 1.003 254 R HN 0.624 nan 8.270 nan 0.000 0.470 255 P HA 0.293 nan 4.420 nan 0.000 0.275 255 P C -0.437 176.471 177.300 -0.652 0.000 1.228 255 P CA 0.071 62.718 63.100 -0.755 0.000 0.786 255 P CB 0.943 31.685 31.700 -1.596 0.000 0.927 256 E N 2.739 122.666 120.200 -0.454 0.000 1.932 256 E HA 0.110 4.460 4.350 0.001 0.000 0.259 256 E C -0.274 176.160 176.600 -0.276 0.000 1.099 256 E CA -0.534 55.660 56.400 -0.343 0.000 0.970 256 E CB -0.640 28.905 29.700 -0.259 0.000 1.143 256 E HN 0.482 nan 8.360 nan 0.000 0.441 257 W N 0.395 121.536 121.300 -0.264 0.000 3.177 257 W HA 0.144 4.804 4.660 0.001 0.000 0.309 257 W C 0.509 176.974 176.519 -0.091 0.000 1.224 257 W CA 0.206 57.458 57.345 -0.156 0.000 1.718 257 W CB 0.085 29.513 29.460 -0.053 0.000 1.078 257 W HN 0.843 nan 8.180 nan 0.000 0.618 258 H N -0.083 119.116 119.070 0.215 0.000 2.776 258 H HA -0.165 4.392 4.556 0.001 0.000 0.300 258 H C 0.802 176.205 175.328 0.126 0.000 1.161 258 H CA 1.468 57.594 56.048 0.130 0.000 1.147 258 H CB -2.331 27.489 29.762 0.097 0.000 1.366 258 H HN 0.106 nan 8.280 nan 0.000 0.397 259 T N 0.000 114.694 114.554 0.233 0.000 3.816 259 T HA 0.000 4.350 4.350 0.001 0.000 0.228 259 T CA 0.000 62.205 62.100 0.175 0.000 1.349 259 T CB 0.000 68.988 68.868 0.201 0.000 0.612 259 T HN 0.000 nan 8.240 nan 0.000 0.658