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 1drv_1_A DATA FIRST_RESID 4 DATA SEQUENCE ANIRVAIAGA GGRMGRQLIQ AALALEGVQL GAALEREGSS LLGSDAGELA DATA SEQUENCE GAGKTGVTVQ SSLDAVKDDF DVFIDFTRPE GTLNHLAFCR QHGKGMVIGT DATA SEQUENCE TGFDEAGKQA IRDAAADIAI VFAANFSVGV NVMLKLLEKA AKVMGDYTDI DATA SEQUENCE EIIEAHHRHK VDAPSGTALA MGEAIAHALD KDLKDCAVYS REGHTGERVP DATA SEQUENCE GTIGFATVRA GDIVGEHTAM FADIGERLEI THKASSRMTF ANGAVRSALW DATA SEQUENCE LSGKESGLFD MRDVLDLNNL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.597 177.584 0.022 0.000 1.274 4 A CA 0.000 52.048 52.037 0.019 0.000 0.836 4 A CB 0.000 19.011 19.000 0.019 0.000 0.831 5 N N -0.707 118.009 118.700 0.028 0.000 2.829 5 N HA 0.410 5.149 4.740 -0.001 0.000 0.198 5 N C -0.501 175.034 175.510 0.041 0.000 1.697 5 N CA -0.599 52.470 53.050 0.032 0.000 1.137 5 N CB 0.106 38.613 38.487 0.033 0.000 2.368 5 N HN 0.597 nan 8.380 nan 0.000 0.325 6 I N 3.125 123.724 120.570 0.049 0.000 2.919 6 I HA -0.087 4.082 4.170 -0.001 0.000 0.299 6 I C -0.016 176.147 176.117 0.077 0.000 1.221 6 I CA 0.584 61.924 61.300 0.067 0.000 1.424 6 I CB -0.319 37.723 38.000 0.071 0.000 1.358 6 I HN 0.308 nan 8.210 nan 0.000 0.551 7 R N 6.519 127.079 120.500 0.100 0.000 2.410 7 R HA 0.522 4.861 4.340 -0.001 0.000 0.288 7 R C -0.556 175.842 176.300 0.164 0.000 1.051 7 R CA -0.510 55.663 56.100 0.122 0.000 1.021 7 R CB 1.566 31.951 30.300 0.142 0.000 1.032 7 R HN 0.489 nan 8.270 nan 0.000 0.481 8 V N -1.775 118.208 119.914 0.115 0.000 2.962 8 V HA 0.871 4.990 4.120 -0.001 0.000 0.313 8 V C -0.551 175.517 176.094 -0.044 0.000 1.099 8 V CA -1.306 61.035 62.300 0.068 0.000 0.971 8 V CB 2.074 33.896 31.823 -0.002 0.000 1.028 8 V HN 0.809 nan 8.190 nan 0.000 0.430 9 A N 3.716 126.367 122.820 -0.282 0.000 2.303 9 A HA 0.855 5.174 4.320 -0.001 0.000 0.320 9 A C -0.863 176.321 177.584 -0.668 0.000 1.192 9 A CA -0.506 51.200 52.037 -0.552 0.000 0.821 9 A CB 0.763 19.091 19.000 -1.121 0.000 1.188 9 A HN 0.747 nan 8.150 nan 0.000 0.492 10 I N 2.749 123.032 120.570 -0.478 0.000 2.306 10 I HA 0.437 4.607 4.170 -0.001 0.000 0.288 10 I C 0.918 176.754 176.117 -0.469 0.000 1.036 10 I CA -0.630 60.417 61.300 -0.421 0.000 1.221 10 I CB 0.316 38.170 38.000 -0.244 0.000 1.385 10 I HN 0.700 nan 8.210 nan 0.000 0.472 11 A N 4.223 126.674 122.820 -0.615 0.000 2.272 11 A HA 0.648 4.967 4.320 -0.001 0.000 0.275 11 A C 1.224 178.681 177.584 -0.212 0.000 1.096 11 A CA 0.134 51.898 52.037 -0.454 0.000 0.822 11 A CB -0.117 18.570 19.000 -0.523 0.000 1.088 11 A HN 1.344 nan 8.150 nan 0.000 0.495 12 G N -1.498 107.232 108.800 -0.116 0.000 2.198 12 G HA2 0.028 3.988 3.960 -0.001 0.000 0.260 12 G HA3 0.028 3.988 3.960 -0.001 0.000 0.260 12 G C 1.075 175.938 174.900 -0.061 0.000 1.025 12 G CA 1.127 46.199 45.100 -0.047 0.000 0.769 12 G HN 2.035 nan 8.290 nan 0.000 0.507 13 A N -0.670 122.096 122.820 -0.089 0.000 2.104 13 A HA 0.164 4.484 4.320 -0.001 0.000 0.223 13 A C 2.473 180.021 177.584 -0.059 0.000 1.164 13 A CA 2.329 54.316 52.037 -0.084 0.000 0.659 13 A CB -0.331 18.616 19.000 -0.088 0.000 0.808 13 A HN 1.766 nan 8.150 nan 0.000 0.465 14 G N -1.619 107.155 108.800 -0.043 0.000 3.192 14 G HA2 0.437 4.396 3.960 -0.001 0.000 0.239 14 G HA3 0.437 4.396 3.960 -0.001 0.000 0.239 14 G C 0.616 175.501 174.900 -0.026 0.000 1.084 14 G CA 0.572 45.652 45.100 -0.033 0.000 0.784 14 G HN 0.751 nan 8.290 nan 0.000 0.540 15 G N 0.199 108.985 108.800 -0.024 0.000 2.537 15 G HA2 0.402 4.361 3.960 -0.001 0.000 0.273 15 G HA3 0.402 4.361 3.960 -0.001 0.000 0.273 15 G C 1.111 176.001 174.900 -0.018 0.000 1.189 15 G CA -0.177 44.916 45.100 -0.012 0.000 0.881 15 G HN 0.344 nan 8.290 nan 0.000 0.535 16 R N 0.231 120.725 120.500 -0.009 0.000 2.096 16 R HA -0.169 4.170 4.340 -0.001 0.000 0.240 16 R C 2.008 178.294 176.300 -0.023 0.000 1.139 16 R CA 1.683 57.776 56.100 -0.012 0.000 0.952 16 R CB -0.409 29.887 30.300 -0.006 0.000 0.854 16 R HN 0.412 nan 8.270 nan 0.000 0.436 17 M N 1.062 120.651 119.600 -0.019 0.000 2.132 17 M HA 0.025 4.505 4.480 -0.001 0.000 0.263 17 M C 2.433 178.635 176.300 -0.163 0.000 1.065 17 M CA 1.764 57.005 55.300 -0.099 0.000 1.122 17 M CB -1.461 31.092 32.600 -0.079 0.000 1.365 17 M HN 0.478 nan 8.290 nan 0.000 0.411 18 G N -0.623 108.116 108.800 -0.102 0.000 2.442 18 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 18 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 18 G C 1.815 176.645 174.900 -0.118 0.000 1.141 18 G CA 0.900 45.929 45.100 -0.117 0.000 0.763 18 G HN 0.393 nan 8.290 nan 0.000 0.554 19 R N -0.430 120.017 120.500 -0.089 0.000 2.080 19 R HA -0.046 4.293 4.340 -0.001 0.000 0.236 19 R C 2.784 179.034 176.300 -0.085 0.000 1.137 19 R CA 1.488 57.543 56.100 -0.075 0.000 0.943 19 R CB -0.254 30.014 30.300 -0.053 0.000 0.846 19 R HN 0.219 nan 8.270 nan 0.000 0.431 20 Q N 0.293 120.035 119.800 -0.096 0.000 2.224 20 Q HA -0.067 4.272 4.340 -0.001 0.000 0.203 20 Q C 2.152 178.076 176.000 -0.126 0.000 0.970 20 Q CA 1.152 56.898 55.803 -0.095 0.000 0.865 20 Q CB 0.023 28.707 28.738 -0.090 0.000 0.922 20 Q HN 0.338 nan 8.270 nan 0.000 0.445 21 L N -0.485 120.635 121.223 -0.172 0.000 2.044 21 L HA -0.123 4.216 4.340 -0.001 0.000 0.205 21 L C 2.246 179.041 176.870 -0.126 0.000 1.075 21 L CA 0.774 55.502 54.840 -0.186 0.000 0.747 21 L CB -0.393 41.511 42.059 -0.258 0.000 0.903 21 L HN 0.099 nan 8.230 nan 0.000 0.435 22 I N -0.632 119.872 120.570 -0.110 0.000 2.127 22 I HA -0.367 3.802 4.170 -0.001 0.000 0.241 22 I C 2.669 178.748 176.117 -0.064 0.000 1.075 22 I CA 1.530 62.781 61.300 -0.083 0.000 1.334 22 I CB -0.293 37.663 38.000 -0.074 0.000 1.040 22 I HN 0.305 nan 8.210 nan 0.000 0.405 23 Q N 0.219 119.982 119.800 -0.060 0.000 2.045 23 Q HA -0.263 4.076 4.340 -0.001 0.000 0.206 23 Q C 2.411 178.382 176.000 -0.047 0.000 0.991 23 Q CA 1.988 57.763 55.803 -0.048 0.000 0.851 23 Q CB -0.466 28.245 28.738 -0.045 0.000 0.911 23 Q HN 0.627 nan 8.270 nan 0.000 0.418 24 A N 0.779 123.563 122.820 -0.060 0.000 2.024 24 A HA -0.125 4.195 4.320 -0.001 0.000 0.220 24 A C 2.191 179.752 177.584 -0.039 0.000 1.164 24 A CA 1.603 53.610 52.037 -0.051 0.000 0.643 24 A CB -0.619 18.342 19.000 -0.065 0.000 0.806 24 A HN 0.420 nan 8.150 nan 0.000 0.451 25 A N -0.538 122.254 122.820 -0.047 0.000 1.855 25 A HA 0.147 4.466 4.320 -0.001 0.000 0.213 25 A C 1.868 179.440 177.584 -0.020 0.000 1.195 25 A CA 1.334 53.352 52.037 -0.032 0.000 0.610 25 A CB -0.484 18.491 19.000 -0.043 0.000 0.837 25 A HN 0.350 nan 8.150 nan 0.000 0.444 26 L N -0.457 120.751 121.223 -0.024 0.000 2.079 26 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 26 L C 1.837 178.701 176.870 -0.010 0.000 1.081 26 L CA 1.529 56.360 54.840 -0.015 0.000 0.752 26 L CB -1.360 40.688 42.059 -0.019 0.000 0.896 26 L HN 0.394 nan 8.230 nan 0.000 0.433 27 A N -0.107 122.705 122.820 -0.013 0.000 3.158 27 A HA 0.546 4.865 4.320 -0.001 0.000 0.319 27 A C -0.508 177.072 177.584 -0.007 0.000 1.204 27 A CA -0.090 51.941 52.037 -0.010 0.000 0.992 27 A CB -0.067 18.925 19.000 -0.014 0.000 1.110 27 A HN 0.114 nan 8.150 nan 0.000 0.519 28 L N 0.119 121.342 121.223 -0.001 0.000 2.787 28 L HA 0.312 4.651 4.340 -0.001 0.000 0.260 28 L C -1.256 175.621 176.870 0.012 0.000 0.921 28 L CA 0.007 54.851 54.840 0.006 0.000 0.984 28 L CB 1.655 43.716 42.059 0.004 0.000 1.519 28 L HN 0.625 nan 8.230 nan 0.000 0.452 29 E N 2.112 122.322 120.200 0.017 0.000 2.167 29 E HA 0.552 4.901 4.350 -0.001 0.000 0.284 29 E C 0.712 177.327 176.600 0.026 0.000 1.016 29 E CA 0.798 57.209 56.400 0.019 0.000 0.817 29 E CB 0.988 30.699 29.700 0.017 0.000 1.080 29 E HN 0.913 nan 8.360 nan 0.000 0.397 30 G N 2.395 111.210 108.800 0.026 0.000 2.205 30 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.180 30 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.180 30 G C -0.278 174.644 174.900 0.036 0.000 1.004 30 G CA -0.034 45.084 45.100 0.031 0.000 0.670 30 G HN 0.707 nan 8.290 nan 0.000 0.496 31 V N -2.183 117.749 119.914 0.031 0.000 2.638 31 V HA 0.879 4.999 4.120 -0.001 0.000 0.306 31 V C -0.698 175.412 176.094 0.026 0.000 1.052 31 V CA -0.939 61.381 62.300 0.034 0.000 0.885 31 V CB 1.836 33.679 31.823 0.034 0.000 0.999 31 V HN 0.262 nan 8.190 nan 0.000 0.424 32 Q N 2.991 122.811 119.800 0.032 0.000 2.337 32 Q HA 0.549 4.888 4.340 -0.001 0.000 0.266 32 Q C -0.938 175.078 176.000 0.028 0.000 1.023 32 Q CA -1.015 54.805 55.803 0.028 0.000 0.829 32 Q CB 2.512 31.270 28.738 0.034 0.000 1.306 32 Q HN 0.866 nan 8.270 nan 0.000 0.449 33 L N 3.477 124.708 121.223 0.014 0.000 2.505 33 L HA 0.195 4.535 4.340 -0.001 0.000 0.279 33 L C 0.947 177.831 176.870 0.024 0.000 1.211 33 L CA 0.828 55.670 54.840 0.004 0.000 1.059 33 L CB -0.288 41.762 42.059 -0.014 0.000 1.340 33 L HN 0.872 nan 8.230 nan 0.000 0.447 34 G N 3.452 112.287 108.800 0.057 0.000 2.433 34 G HA2 0.178 4.137 3.960 -0.001 0.000 0.216 34 G HA3 0.178 4.137 3.960 -0.001 0.000 0.216 34 G C 0.474 175.424 174.900 0.083 0.000 1.186 34 G CA 0.659 45.819 45.100 0.101 0.000 0.779 34 G HN 0.820 nan 8.290 nan 0.000 0.543 35 A N -1.762 121.079 122.820 0.035 0.000 2.564 35 A HA 0.872 5.191 4.320 -0.001 0.000 0.288 35 A C -1.132 176.393 177.584 -0.097 0.000 1.164 35 A CA 0.036 52.069 52.037 -0.006 0.000 0.712 35 A CB 1.326 20.345 19.000 0.032 0.000 1.303 35 A HN 1.502 nan 8.150 nan 0.000 0.418 36 A N 0.533 123.294 122.820 -0.099 0.000 2.547 36 A HA 0.605 4.925 4.320 -0.001 0.000 0.279 36 A C -0.740 176.773 177.584 -0.118 0.000 1.088 36 A CA -0.277 51.680 52.037 -0.133 0.000 0.796 36 A CB -0.014 18.932 19.000 -0.091 0.000 1.308 36 A HN 0.746 nan 8.150 nan 0.000 0.415 37 L N 0.996 122.118 121.223 -0.168 0.000 2.642 37 L HA 0.786 5.126 4.340 -0.001 0.000 0.229 37 L C 0.636 177.456 176.870 -0.084 0.000 1.179 37 L CA -0.393 54.374 54.840 -0.121 0.000 0.834 37 L CB 0.424 42.391 42.059 -0.153 0.000 1.515 37 L HN 0.693 nan 8.230 nan 0.000 0.512 38 E N -0.600 119.571 120.200 -0.048 0.000 2.382 38 E HA 0.197 4.547 4.350 -0.001 0.000 0.280 38 E C -1.455 175.151 176.600 0.010 0.000 1.161 38 E CA -0.764 55.623 56.400 -0.020 0.000 0.905 38 E CB 1.316 31.004 29.700 -0.021 0.000 1.268 38 E HN 0.331 nan 8.360 nan 0.000 0.426 39 R N 0.939 121.451 120.500 0.020 0.000 2.734 39 R HA 0.040 4.380 4.340 -0.001 0.000 0.266 39 R C 0.225 176.539 176.300 0.022 0.000 1.044 39 R CA 0.221 56.339 56.100 0.031 0.000 1.128 39 R CB 0.501 30.814 30.300 0.023 0.000 1.010 39 R HN 0.395 nan 8.270 nan 0.000 0.461 40 E N 1.254 121.470 120.200 0.026 0.000 2.152 40 E HA 0.181 4.531 4.350 -0.001 0.000 0.285 40 E C -0.342 176.267 176.600 0.014 0.000 1.043 40 E CA 0.206 56.618 56.400 0.021 0.000 0.839 40 E CB 0.576 30.290 29.700 0.025 0.000 1.069 40 E HN 0.829 nan 8.360 nan 0.000 0.399 41 G N 3.115 111.921 108.800 0.011 0.000 2.309 41 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.183 41 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.183 41 G C -0.352 174.551 174.900 0.005 0.000 1.063 41 G CA 0.056 45.160 45.100 0.007 0.000 0.768 41 G HN 0.540 nan 8.290 nan 0.000 0.490 42 S N -0.998 114.704 115.700 0.004 0.000 2.540 42 S HA 0.802 5.271 4.470 -0.001 0.000 0.275 42 S C 0.495 175.095 174.600 -0.001 0.000 1.123 42 S CA 0.693 58.893 58.200 0.000 0.000 0.907 42 S CB 1.284 64.483 63.200 -0.000 0.000 1.081 42 S HN 1.855 nan 8.310 nan 0.000 0.476 43 S N 5.022 120.720 115.700 -0.003 0.000 2.519 43 S HA 0.260 4.730 4.470 -0.001 0.000 0.310 43 S C 1.359 175.955 174.600 -0.007 0.000 1.201 43 S CA -0.369 57.828 58.200 -0.004 0.000 1.179 43 S CB -0.440 62.757 63.200 -0.005 0.000 1.104 43 S HN 0.834 nan 8.310 nan 0.000 0.527 44 L N 3.599 124.818 121.223 -0.005 0.000 1.924 44 L HA -0.013 4.327 4.340 -0.001 0.000 0.237 44 L C 0.719 177.582 176.870 -0.011 0.000 1.090 44 L CA 1.957 56.793 54.840 -0.008 0.000 0.829 44 L CB -1.318 40.738 42.059 -0.004 0.000 0.903 44 L HN 0.902 nan 8.230 nan 0.000 0.430 45 L N -0.272 120.945 121.223 -0.009 0.000 3.711 45 L HA -0.019 4.320 4.340 -0.001 0.000 0.400 45 L C 1.213 178.077 176.870 -0.010 0.000 1.010 45 L CA 0.978 55.812 54.840 -0.010 0.000 1.295 45 L CB -2.424 39.627 42.059 -0.013 0.000 1.893 45 L HN 1.011 nan 8.230 nan 0.000 0.491 46 G N 1.033 109.829 108.800 -0.007 0.000 2.714 46 G HA2 -0.450 3.510 3.960 -0.001 0.000 0.368 46 G HA3 -0.450 3.510 3.960 -0.001 0.000 0.368 46 G C 0.713 175.607 174.900 -0.009 0.000 1.034 46 G CA 1.843 46.940 45.100 -0.005 0.000 0.867 46 G HN 1.678 nan 8.290 nan 0.000 0.751 47 S N 1.552 117.248 115.700 -0.008 0.000 3.205 47 S HA 0.340 4.810 4.470 -0.001 0.000 0.381 47 S C 1.011 175.601 174.600 -0.016 0.000 1.122 47 S CA 1.345 59.539 58.200 -0.010 0.000 1.485 47 S CB -0.850 62.345 63.200 -0.008 0.000 1.058 47 S HN 1.395 nan 8.310 nan 0.000 0.570 48 D N 4.602 124.989 120.400 -0.020 0.000 2.062 48 D HA -0.000 4.639 4.640 -0.001 0.000 0.249 48 D C 2.164 178.444 176.300 -0.032 0.000 1.114 48 D CA 1.457 55.438 54.000 -0.031 0.000 0.990 48 D CB -1.241 39.535 40.800 -0.040 0.000 1.442 48 D HN 1.029 nan 8.370 nan 0.000 0.533 49 A N 0.277 123.076 122.820 -0.035 0.000 2.148 49 A HA 0.258 4.577 4.320 -0.001 0.000 0.222 49 A C 2.379 179.947 177.584 -0.026 0.000 1.161 49 A CA 2.268 54.285 52.037 -0.035 0.000 0.662 49 A CB -1.413 nan 19.000 nan 0.000 0.799 49 A HN 0.892 nan 8.150 nan 0.000 0.466 50 G N -1.130 107.657 108.800 -0.021 0.000 2.645 50 G HA2 0.021 3.980 3.960 -0.001 0.000 0.179 50 G HA3 0.021 3.980 3.960 -0.001 0.000 0.179 50 G C 1.424 176.314 174.900 -0.017 0.000 1.515 50 G CA 2.081 47.171 45.100 -0.016 0.000 0.852 50 G HN 0.673 nan 8.290 nan 0.000 0.481 51 E N 0.125 120.316 120.200 -0.015 0.000 2.049 51 E HA -0.097 4.253 4.350 -0.001 0.000 0.198 51 E C 2.567 179.155 176.600 -0.019 0.000 1.007 51 E CA 1.393 57.784 56.400 -0.015 0.000 0.809 51 E CB -0.776 28.916 29.700 -0.013 0.000 0.749 51 E HN 0.388 nan 8.360 nan 0.000 0.450 52 L N -0.693 120.517 121.223 -0.022 0.000 2.034 52 L HA -0.159 4.181 4.340 -0.001 0.000 0.217 52 L C 1.854 178.706 176.870 -0.030 0.000 1.077 52 L CA 1.634 56.458 54.840 -0.027 0.000 0.769 52 L CB -0.367 41.672 42.059 -0.033 0.000 0.890 52 L HN 0.476 nan 8.230 nan 0.000 0.435 53 A N -1.176 121.625 122.820 -0.031 0.000 2.923 53 A HA 0.494 4.813 4.320 -0.001 0.000 0.343 53 A C 1.066 178.634 177.584 -0.027 0.000 1.199 53 A CA 0.302 52.319 52.037 -0.033 0.000 0.878 53 A CB 0.260 19.235 19.000 -0.041 0.000 1.104 53 A HN 0.556 nan 8.150 nan 0.000 0.483 54 G N 1.591 110.377 108.800 -0.023 0.000 4.674 54 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.322 54 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.322 54 G C 0.981 175.871 174.900 -0.017 0.000 1.649 54 G CA 0.701 45.790 45.100 -0.019 0.000 1.604 54 G HN 2.177 nan 8.290 nan 0.000 0.855 55 A N 1.808 124.617 122.820 -0.018 0.000 2.310 55 A HA 0.695 5.014 4.320 -0.001 0.000 0.300 55 A C 1.187 178.762 177.584 -0.015 0.000 1.269 55 A CA 1.004 53.032 52.037 -0.015 0.000 0.909 55 A CB 0.103 19.093 19.000 -0.015 0.000 1.144 55 A HN 1.897 nan 8.150 nan 0.000 0.540 56 G N 1.002 109.795 108.800 -0.012 0.000 2.680 56 G HA2 0.563 4.523 3.960 -0.001 0.000 0.274 56 G HA3 0.563 4.523 3.960 -0.001 0.000 0.274 56 G C 0.595 175.489 174.900 -0.010 0.000 1.292 56 G CA 1.050 46.143 45.100 -0.011 0.000 1.007 56 G HN 2.137 nan 8.290 nan 0.000 0.578 57 K N -2.959 117.436 120.400 -0.008 0.000 3.581 57 K HA 0.309 4.628 4.320 -0.001 0.000 0.721 57 K C 0.963 177.559 176.600 -0.007 0.000 1.929 57 K CA 1.079 57.362 56.287 -0.006 0.000 1.182 57 K CB -2.459 30.038 32.500 -0.006 0.000 2.118 57 K HN 3.241 nan 8.250 nan 0.000 0.337 58 T N -5.130 109.421 114.554 -0.005 0.000 0.957 58 T HA 0.256 4.605 4.350 -0.001 0.000 0.730 58 T C 1.288 175.987 174.700 -0.003 0.000 0.983 58 T CA 1.122 63.219 62.100 -0.005 0.000 3.858 58 T CB -1.941 66.921 68.868 -0.011 0.000 2.186 58 T HN 2.540 nan 8.240 nan 0.000 0.390 59 G N 1.605 110.406 108.800 0.002 0.000 3.061 59 G HA2 0.396 4.355 3.960 -0.001 0.000 0.208 59 G HA3 0.396 4.355 3.960 -0.001 0.000 0.208 59 G C 0.496 175.400 174.900 0.006 0.000 1.175 59 G CA 0.071 45.173 45.100 0.004 0.000 0.812 59 G HN 1.062 nan 8.290 nan 0.000 0.523 60 V N 1.833 121.749 119.914 0.003 0.000 2.461 60 V HA 0.381 4.501 4.120 -0.001 0.000 0.275 60 V C 0.387 176.479 176.094 -0.003 0.000 1.047 60 V CA -0.338 61.964 62.300 0.003 0.000 0.955 60 V CB 0.984 32.805 31.823 -0.002 0.000 0.988 60 V HN 0.311 nan 8.190 nan 0.000 0.471 61 T N 1.983 116.537 114.554 0.001 0.000 2.829 61 T HA 0.443 4.792 4.350 -0.001 0.000 0.280 61 T C -0.258 174.438 174.700 -0.007 0.000 0.999 61 T CA -0.628 61.471 62.100 -0.002 0.000 0.983 61 T CB 1.736 70.607 68.868 0.006 0.000 0.968 61 T HN 0.468 nan 8.240 nan 0.000 0.446 62 V N 3.736 123.642 119.914 -0.014 0.000 2.287 62 V HA 0.199 4.318 4.120 -0.001 0.000 0.246 62 V C 0.271 176.357 176.094 -0.013 0.000 1.165 62 V CA 0.052 62.338 62.300 -0.023 0.000 1.088 62 V CB -0.853 30.952 31.823 -0.029 0.000 1.242 62 V HN 0.915 nan 8.190 nan 0.000 0.497 63 Q N 3.212 123.008 119.800 -0.007 0.000 2.397 63 Q HA 0.301 4.640 4.340 -0.001 0.000 0.193 63 Q C 1.054 177.054 176.000 0.000 0.000 1.083 63 Q CA 0.542 56.348 55.803 0.005 0.000 1.108 63 Q CB 1.024 29.774 28.738 0.021 0.000 1.172 63 Q HN 0.711 nan 8.270 nan 0.000 0.617 64 S N -1.541 114.166 115.700 0.013 0.000 2.604 64 S HA 0.059 4.528 4.470 -0.001 0.000 0.235 64 S C 0.827 175.442 174.600 0.025 0.000 1.043 64 S CA 0.392 58.602 58.200 0.017 0.000 0.997 64 S CB 0.156 63.370 63.200 0.022 0.000 0.956 64 S HN 0.669 nan 8.310 nan 0.000 0.535 65 S N 0.987 116.706 115.700 0.031 0.000 2.081 65 S HA 0.363 4.832 4.470 -0.001 0.000 0.167 65 S C 0.895 175.496 174.600 0.001 0.000 1.409 65 S CA 0.843 59.070 58.200 0.045 0.000 2.079 65 S CB -0.145 63.099 63.200 0.073 0.000 0.384 65 S HN 0.359 nan 8.310 nan 0.000 0.360 66 L N -1.581 119.649 121.223 0.011 0.000 1.230 66 L HA 0.085 4.425 4.340 -0.001 0.000 0.076 66 L C 1.279 178.233 176.870 0.140 0.000 1.446 66 L CA 0.983 55.700 54.840 -0.204 0.000 1.170 66 L CB -1.075 40.541 42.059 -0.739 0.000 2.400 66 L HN 0.645 nan 8.230 nan 0.000 0.455 67 D N 0.858 121.539 120.400 0.469 0.000 2.218 67 D HA -0.050 4.589 4.640 -0.001 0.000 0.204 67 D C 1.727 178.228 176.300 0.335 0.000 0.976 67 D CA 1.284 55.660 54.000 0.628 0.000 0.853 67 D CB 0.217 41.285 40.800 0.447 0.000 0.939 67 D HN 0.419 nan 8.370 nan 0.000 0.481 68 A N -0.549 122.407 122.820 0.226 0.000 2.255 68 A HA 0.202 4.522 4.320 -0.001 0.000 0.206 68 A C 1.433 179.111 177.584 0.157 0.000 1.193 68 A CA 0.550 52.679 52.037 0.153 0.000 0.794 68 A CB 0.120 19.185 19.000 0.109 0.000 0.794 68 A HN 0.247 nan 8.150 nan 0.000 0.481 69 V N -2.755 117.293 119.914 0.223 0.000 3.443 69 V HA 0.061 4.181 4.120 -0.001 0.000 0.277 69 V C 2.295 178.551 176.094 0.269 0.000 1.648 69 V CA 0.818 63.272 62.300 0.257 0.000 1.058 69 V CB 0.079 32.087 31.823 0.307 0.000 0.877 69 V HN 0.486 nan 8.190 nan 0.000 0.417 70 K N 0.853 121.425 120.400 0.287 0.000 2.144 70 K HA -0.323 3.997 4.320 -0.001 0.000 0.209 70 K C 1.191 177.703 176.600 -0.147 0.000 1.047 70 K CA 2.723 59.102 56.287 0.154 0.000 0.927 70 K CB -0.952 31.740 32.500 0.321 0.000 0.716 70 K HN 0.766 nan 8.250 nan 0.000 0.454 71 D N 0.362 120.740 120.400 -0.036 0.000 2.339 71 D HA 0.038 4.677 4.640 -0.001 0.000 0.217 71 D C -0.005 176.271 176.300 -0.039 0.000 1.050 71 D CA 0.626 54.590 54.000 -0.059 0.000 0.856 71 D CB 0.651 41.441 40.800 -0.016 0.000 0.922 71 D HN 0.668 nan 8.370 nan 0.000 0.518 72 D N 0.772 121.172 120.400 -0.001 0.000 2.623 72 D HA 0.133 4.773 4.640 -0.001 0.000 0.252 72 D C -0.163 176.264 176.300 0.211 0.000 1.294 72 D CA -0.516 53.536 54.000 0.087 0.000 0.824 72 D CB -0.221 40.650 40.800 0.117 0.000 1.070 72 D HN 0.271 nan 8.370 nan 0.000 0.487 73 F N -1.518 118.487 119.950 0.092 0.000 2.654 73 F HA 0.429 4.955 4.527 -0.001 0.000 0.314 73 F C -0.717 175.153 175.800 0.117 0.000 1.116 73 F CA -1.029 57.027 58.000 0.093 0.000 1.017 73 F CB 1.030 40.091 39.000 0.101 0.000 1.285 73 F HN -0.393 nan 8.300 nan 0.000 0.448 74 D N 1.704 122.301 120.400 0.328 0.000 2.324 74 D HA 0.250 4.889 4.640 -0.001 0.000 0.212 74 D C -0.138 176.394 176.300 0.386 0.000 0.984 74 D CA 1.005 55.134 54.000 0.216 0.000 0.885 74 D CB 0.830 41.720 40.800 0.150 0.000 0.996 74 D HN 0.288 nan 8.370 nan 0.000 0.505 75 V N 0.510 120.719 119.914 0.492 0.000 2.823 75 V HA 0.382 4.501 4.120 -0.001 0.000 0.312 75 V C -1.400 174.884 176.094 0.317 0.000 1.072 75 V CA -1.020 61.522 62.300 0.403 0.000 0.937 75 V CB 2.593 34.566 31.823 0.249 0.000 1.013 75 V HN -0.069 nan 8.190 nan 0.000 0.430 76 F N 4.740 124.742 119.950 0.087 0.000 2.426 76 F HA 0.636 5.162 4.527 -0.002 0.000 0.348 76 F C -0.111 175.672 175.800 -0.028 0.000 1.124 76 F CA -0.610 57.319 58.000 -0.119 0.000 1.008 76 F CB 1.089 40.021 39.000 -0.113 0.000 1.139 76 F HN 0.271 nan 8.300 nan 0.000 0.452 77 I N 5.151 125.549 120.570 -0.286 0.000 2.328 77 I HA 0.233 4.402 4.170 -0.001 0.000 0.287 77 I C -0.936 175.104 176.117 -0.128 0.000 1.012 77 I CA -0.501 60.744 61.300 -0.093 0.000 1.195 77 I CB 1.204 39.150 38.000 -0.089 0.000 1.350 77 I HN 0.418 nan 8.210 nan 0.000 0.464 78 D N 7.240 127.715 120.400 0.125 0.000 2.440 78 D HA 0.375 5.015 4.640 -0.001 0.000 0.239 78 D C -1.254 175.116 176.300 0.116 0.000 1.084 78 D CA -0.316 53.785 54.000 0.168 0.000 0.843 78 D CB 0.938 41.942 40.800 0.339 0.000 1.097 78 D HN 0.169 nan 8.370 nan 0.000 0.531 79 F N 2.672 122.638 119.950 0.026 0.000 2.550 79 F HA 0.226 4.752 4.527 -0.001 0.000 0.348 79 F C 1.194 177.009 175.800 0.026 0.000 1.219 79 F CA -0.469 57.555 58.000 0.041 0.000 1.203 79 F CB 1.111 40.112 39.000 0.001 0.000 1.436 79 F HN 0.238 nan 8.300 nan 0.000 0.541 80 T N -1.711 112.926 114.554 0.138 0.000 2.232 80 T HA 0.577 4.926 4.350 -0.001 0.000 0.164 80 T C 0.152 174.867 174.700 0.024 0.000 0.764 80 T CA -0.509 61.649 62.100 0.097 0.000 0.938 80 T CB 1.222 70.172 68.868 0.138 0.000 2.863 80 T HN 0.021 nan 8.240 nan 0.000 0.384 81 R N 1.303 121.805 120.500 0.003 0.000 2.725 81 R HA 0.466 4.806 4.340 -0.001 0.000 0.277 81 R C -2.432 173.767 176.300 -0.169 0.000 0.987 81 R CA -2.350 53.693 56.100 -0.096 0.000 0.901 81 R CB 1.429 31.687 30.300 -0.069 0.000 1.207 81 R HN 0.245 nan 8.270 nan 0.000 0.463 82 P HA -0.244 nan 4.420 nan 0.000 0.216 82 P C 0.990 178.195 177.300 -0.160 0.000 1.154 82 P CA 1.542 64.337 63.100 -0.509 0.000 0.865 82 P CB 0.358 31.657 31.700 -0.668 0.000 0.789 83 E N -0.491 119.631 120.200 -0.130 0.000 2.051 83 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 83 E C 2.358 178.886 176.600 -0.121 0.000 0.991 83 E CA 1.921 58.267 56.400 -0.090 0.000 0.799 83 E CB -1.874 27.783 29.700 -0.072 0.000 0.748 83 E HN 0.243 nan 8.360 nan 0.000 0.449 84 G N 1.322 110.056 108.800 -0.111 0.000 2.459 84 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.217 84 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.217 84 G C 1.734 176.364 174.900 -0.450 0.000 1.183 84 G CA 1.941 46.933 45.100 -0.180 0.000 0.776 84 G HN 0.333 nan 8.290 nan 0.000 0.552 85 T N 1.456 115.955 114.554 -0.092 0.000 2.699 85 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 85 T C 2.414 177.071 174.700 -0.070 0.000 1.036 85 T CA 1.246 63.380 62.100 0.056 0.000 1.147 85 T CB -0.277 68.755 68.868 0.274 0.000 0.862 85 T HN 0.135 nan 8.240 nan 0.000 0.446 86 L N 0.990 122.181 121.223 -0.053 0.000 2.131 86 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 86 L C 2.638 179.426 176.870 -0.135 0.000 1.092 86 L CA 0.925 55.731 54.840 -0.057 0.000 0.759 86 L CB -0.457 41.599 42.059 -0.006 0.000 0.903 86 L HN 0.240 nan 8.230 nan 0.000 0.435 87 N N -1.017 117.526 118.700 -0.262 0.000 2.135 87 N HA -0.162 4.578 4.740 -0.001 0.000 0.186 87 N C 1.849 177.235 175.510 -0.206 0.000 1.027 87 N CA 1.173 54.074 53.050 -0.248 0.000 0.849 87 N CB -0.206 38.084 38.487 -0.328 0.000 1.002 87 N HN 0.401 nan 8.380 nan 0.000 0.425 88 H N 0.910 119.897 119.070 -0.138 0.000 2.353 88 H HA -0.081 4.475 4.556 -0.001 0.000 0.300 88 H C 2.128 177.286 175.328 -0.284 0.000 1.090 88 H CA 0.585 56.421 56.048 -0.354 0.000 1.327 88 H CB -0.693 28.793 29.762 -0.460 0.000 1.383 88 H HN 0.173 nan 8.280 nan 0.000 0.508 89 L N 1.040 122.213 121.223 -0.083 0.000 2.127 89 L HA -0.043 4.296 4.340 -0.001 0.000 0.211 89 L C 2.368 179.204 176.870 -0.057 0.000 1.089 89 L CA 1.852 56.648 54.840 -0.073 0.000 0.757 89 L CB -0.708 41.304 42.059 -0.079 0.000 0.899 89 L HN 0.170 nan 8.230 nan 0.000 0.434 90 A N -1.115 121.677 122.820 -0.048 0.000 1.968 90 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 90 A C 2.176 179.750 177.584 -0.017 0.000 1.169 90 A CA 1.362 53.381 52.037 -0.030 0.000 0.638 90 A CB -1.006 17.978 19.000 -0.026 0.000 0.812 90 A HN 0.580 nan 8.150 nan 0.000 0.446 91 F N 0.203 120.027 119.950 -0.211 0.000 2.163 91 F HA -0.144 4.383 4.527 -0.001 0.000 0.297 91 F C 2.306 177.831 175.800 -0.460 0.000 1.094 91 F CA 1.392 59.175 58.000 -0.361 0.000 1.290 91 F CB -0.536 38.296 39.000 -0.279 0.000 1.017 91 F HN 0.280 nan 8.300 nan 0.000 0.483 92 C N 0.906 120.263 119.300 0.095 0.000 2.453 92 C HA -0.108 4.351 4.460 -0.001 0.000 0.277 92 C C 2.844 177.835 174.990 0.002 0.000 1.262 92 C CA 1.254 60.324 59.018 0.086 0.000 1.718 92 C CB -1.279 26.491 27.740 0.051 0.000 2.031 92 C HN 0.520 nan 8.230 nan 0.000 0.480 93 R N 0.398 120.884 120.500 -0.022 0.000 2.152 93 R HA -0.170 4.169 4.340 -0.001 0.000 0.232 93 R C 2.224 178.510 176.300 -0.024 0.000 1.117 93 R CA 1.400 57.489 56.100 -0.018 0.000 0.981 93 R CB -0.299 29.984 30.300 -0.029 0.000 0.870 93 R HN 0.438 nan 8.270 nan 0.000 0.451 94 Q N 0.264 120.023 119.800 -0.069 0.000 1.994 94 Q HA -0.114 4.225 4.340 -0.001 0.000 0.198 94 Q C 0.929 177.002 176.000 0.121 0.000 0.976 94 Q CA 1.651 57.455 55.803 0.002 0.000 0.828 94 Q CB -0.168 28.552 28.738 -0.030 0.000 0.894 94 Q HN 0.540 nan 8.270 nan 0.000 0.432 95 H N -0.837 118.127 119.070 -0.177 0.000 2.592 95 H HA 0.372 4.928 4.556 -0.001 0.000 0.291 95 H C 0.550 175.838 175.328 -0.066 0.000 1.052 95 H CA 0.082 56.031 56.048 -0.165 0.000 1.175 95 H CB -0.654 28.941 29.762 -0.278 0.000 1.378 95 H HN 0.359 nan 8.280 nan 0.000 0.576 96 G N 1.675 110.519 108.800 0.074 0.000 2.393 96 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.299 96 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.299 96 G C -0.227 174.729 174.900 0.094 0.000 0.990 96 G CA 0.052 45.191 45.100 0.066 0.000 1.118 96 G HN 0.128 nan 8.290 nan 0.000 0.513 97 K N 0.128 120.614 120.400 0.144 0.000 2.159 97 K HA 0.658 4.977 4.320 -0.001 0.000 0.266 97 K C 0.915 177.652 176.600 0.229 0.000 0.975 97 K CA -0.125 56.302 56.287 0.233 0.000 0.865 97 K CB 1.528 34.297 32.500 0.449 0.000 1.087 97 K HN 0.378 nan 8.250 nan 0.000 0.446 98 G N 1.857 110.805 108.800 0.247 0.000 2.476 98 G HA2 0.611 4.570 3.960 -0.001 0.000 0.286 98 G HA3 0.611 4.570 3.960 -0.001 0.000 0.286 98 G C -0.411 174.651 174.900 0.270 0.000 1.177 98 G CA -0.611 44.623 45.100 0.225 0.000 0.870 98 G HN 0.480 nan 8.290 nan 0.000 0.528 99 M N 0.379 120.127 119.600 0.248 0.000 2.518 99 M HA 0.507 4.987 4.480 -0.001 0.000 0.300 99 M C -1.202 175.266 176.300 0.280 0.000 1.175 99 M CA -1.034 54.430 55.300 0.273 0.000 0.890 99 M CB 2.617 35.370 32.600 0.255 0.000 1.710 99 M HN 0.111 nan 8.290 nan 0.000 0.453 100 V N 3.550 123.626 119.914 0.269 0.000 2.357 100 V HA 0.497 4.616 4.120 -0.001 0.000 0.284 100 V C -0.500 175.730 176.094 0.226 0.000 1.018 100 V CA -0.381 62.080 62.300 0.268 0.000 0.841 100 V CB 1.307 33.228 31.823 0.163 0.000 0.991 100 V HN 0.704 nan 8.190 nan 0.000 0.437 101 I N 4.082 124.847 120.570 0.325 0.000 2.354 101 I HA 0.473 4.642 4.170 -0.001 0.000 0.286 101 I C 1.133 177.423 176.117 0.288 0.000 1.007 101 I CA -0.030 61.424 61.300 0.258 0.000 1.167 101 I CB 1.675 39.781 38.000 0.176 0.000 1.320 101 I HN 0.696 nan 8.210 nan 0.000 0.458 102 G N 3.526 112.096 108.800 -0.384 0.000 3.192 102 G HA2 0.059 4.018 3.960 -0.001 0.000 0.239 102 G HA3 0.059 4.018 3.960 -0.001 0.000 0.239 102 G C 0.457 175.087 174.900 -0.451 0.000 1.084 102 G CA 0.015 44.648 45.100 -0.779 0.000 0.784 102 G HN 0.480 nan 8.290 nan 0.000 0.540 103 T N 2.155 116.644 114.554 -0.109 0.000 2.834 103 T HA 0.418 4.767 4.350 -0.001 0.000 0.298 103 T C 0.716 175.566 174.700 0.250 0.000 0.966 103 T CA 0.257 62.380 62.100 0.038 0.000 1.141 103 T CB 1.176 70.083 68.868 0.065 0.000 0.905 103 T HN 0.326 nan 8.240 nan 0.000 0.535 104 T N -0.494 114.099 114.554 0.065 0.000 2.948 104 T HA 0.676 5.026 4.350 -0.001 0.000 0.285 104 T C 0.973 175.611 174.700 -0.102 0.000 1.019 104 T CA -0.181 61.988 62.100 0.116 0.000 1.013 104 T CB 1.627 70.521 68.868 0.042 0.000 1.117 104 T HN 1.010 nan 8.240 nan 0.000 0.533 105 G N 0.253 109.053 108.800 -0.000 0.000 2.131 105 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.201 105 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.201 105 G C -0.263 174.567 174.900 -0.116 0.000 1.000 105 G CA -0.583 44.470 45.100 -0.078 0.000 0.680 105 G HN 0.680 nan 8.290 nan 0.000 0.514 106 F N 2.470 122.440 119.950 0.032 0.000 2.429 106 F HA 0.405 4.931 4.527 -0.001 0.000 0.348 106 F C 1.261 177.064 175.800 0.005 0.000 1.109 106 F CA -0.530 57.474 58.000 0.007 0.000 1.232 106 F CB 0.601 39.597 39.000 -0.006 0.000 1.157 106 F HN 0.275 nan 8.300 nan 0.000 0.564 107 D N 1.683 122.186 120.400 0.172 0.000 2.371 107 D HA -0.024 4.615 4.640 -0.001 0.000 0.242 107 D C 0.939 177.302 176.300 0.105 0.000 1.218 107 D CA -0.296 53.761 54.000 0.096 0.000 0.945 107 D CB 0.746 41.580 40.800 0.055 0.000 1.137 107 D HN 0.445 nan 8.370 nan 0.000 0.464 108 E N 0.887 121.123 120.200 0.060 0.000 2.038 108 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 108 E C 2.037 178.649 176.600 0.020 0.000 1.000 108 E CA 1.814 58.237 56.400 0.038 0.000 0.803 108 E CB -0.858 28.854 29.700 0.020 0.000 0.750 108 E HN 0.634 nan 8.360 nan 0.000 0.448 109 A N 0.573 123.404 122.820 0.018 0.000 2.009 109 A HA -0.222 4.098 4.320 -0.001 0.000 0.222 109 A C 2.428 180.012 177.584 -0.000 0.000 1.175 109 A CA 2.385 54.425 52.037 0.005 0.000 0.651 109 A CB -1.236 17.770 19.000 0.009 0.000 0.815 109 A HN 0.413 nan 8.150 nan 0.000 0.459 110 G N -0.148 108.675 108.800 0.039 0.000 2.453 110 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.215 110 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.215 110 G C 1.577 176.387 174.900 -0.150 0.000 1.201 110 G CA 0.996 46.129 45.100 0.055 0.000 0.784 110 G HN 0.638 nan 8.290 nan 0.000 0.545 111 K N 0.024 120.343 120.400 -0.134 0.000 2.280 111 K HA -0.068 4.252 4.320 -0.001 0.000 0.202 111 K C 2.381 178.884 176.600 -0.163 0.000 1.047 111 K CA 1.110 57.267 56.287 -0.217 0.000 0.942 111 K CB -0.038 32.430 32.500 -0.053 0.000 0.739 111 K HN 0.257 nan 8.250 nan 0.000 0.457 112 Q N 1.213 120.952 119.800 -0.101 0.000 2.230 112 Q HA 0.006 4.345 4.340 -0.001 0.000 0.202 112 Q C 1.863 177.803 176.000 -0.101 0.000 0.963 112 Q CA 1.240 56.995 55.803 -0.080 0.000 0.866 112 Q CB -0.110 28.599 28.738 -0.048 0.000 0.931 112 Q HN 0.315 nan 8.270 nan 0.000 0.452 113 A N 0.494 123.240 122.820 -0.124 0.000 1.841 113 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 113 A C 2.052 179.535 177.584 -0.169 0.000 1.199 113 A CA 1.732 53.691 52.037 -0.129 0.000 0.621 113 A CB -0.978 17.942 19.000 -0.133 0.000 0.835 113 A HN 0.437 nan 8.150 nan 0.000 0.445 114 I N -0.949 119.457 120.570 -0.273 0.000 2.145 114 I HA -0.347 3.823 4.170 -0.001 0.000 0.244 114 I C 2.793 178.792 176.117 -0.196 0.000 1.075 114 I CA 2.017 63.127 61.300 -0.316 0.000 1.332 114 I CB -0.363 37.294 38.000 -0.572 0.000 1.033 114 I HN 0.291 nan 8.210 nan 0.000 0.410 115 R N 0.499 120.905 120.500 -0.156 0.000 2.083 115 R HA -0.189 4.150 4.340 -0.001 0.000 0.237 115 R C 1.995 178.242 176.300 -0.088 0.000 1.137 115 R CA 1.903 57.944 56.100 -0.099 0.000 0.951 115 R CB -0.244 30.013 30.300 -0.071 0.000 0.851 115 R HN 0.356 nan 8.270 nan 0.000 0.434 116 D N -0.222 120.127 120.400 -0.085 0.000 2.144 116 D HA -0.086 4.554 4.640 -0.001 0.000 0.200 116 D C 1.666 177.927 176.300 -0.065 0.000 0.978 116 D CA 1.390 55.350 54.000 -0.066 0.000 0.833 116 D CB -0.177 40.587 40.800 -0.060 0.000 0.961 116 D HN 0.285 nan 8.370 nan 0.000 0.470 117 A N 0.994 123.767 122.820 -0.079 0.000 1.969 117 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 117 A C 2.174 179.723 177.584 -0.059 0.000 1.169 117 A CA 1.565 53.561 52.037 -0.067 0.000 0.635 117 A CB -0.506 18.445 19.000 -0.081 0.000 0.810 117 A HN 0.199 nan 8.150 nan 0.000 0.445 118 A N -0.606 122.168 122.820 -0.077 0.000 2.259 118 A HA 0.305 4.625 4.320 -0.001 0.000 0.212 118 A C 1.904 179.444 177.584 -0.073 0.000 1.178 118 A CA 1.323 53.309 52.037 -0.084 0.000 0.734 118 A CB -0.628 18.298 19.000 -0.123 0.000 0.774 118 A HN 0.969 nan 8.150 nan 0.000 0.481 119 A N -1.534 121.255 122.820 -0.051 0.000 2.275 119 A HA 0.186 4.505 4.320 -0.001 0.000 0.212 119 A C 1.347 178.920 177.584 -0.018 0.000 1.201 119 A CA 0.919 52.935 52.037 -0.035 0.000 0.843 119 A CB 0.105 19.087 19.000 -0.031 0.000 0.873 119 A HN 0.354 nan 8.150 nan 0.000 0.492 120 D N -0.953 119.439 120.400 -0.014 0.000 2.457 120 D HA 0.231 4.870 4.640 -0.001 0.000 0.254 120 D C 0.468 176.776 176.300 0.012 0.000 1.097 120 D CA 0.554 54.553 54.000 -0.002 0.000 0.870 120 D CB 0.725 41.521 40.800 -0.007 0.000 1.253 120 D HN 0.601 nan 8.370 nan 0.000 0.500 121 I N -2.146 118.432 120.570 0.012 0.000 3.145 121 I HA 0.733 4.902 4.170 -0.001 0.000 0.313 121 I C -0.982 175.162 176.117 0.045 0.000 1.122 121 I CA -1.485 59.839 61.300 0.041 0.000 0.987 121 I CB 2.302 40.334 38.000 0.053 0.000 1.236 121 I HN -0.267 nan 8.210 nan 0.000 0.453 122 A N 3.664 126.545 122.820 0.102 0.000 2.260 122 A HA 0.816 5.136 4.320 -0.001 0.000 0.308 122 A C -0.684 177.011 177.584 0.185 0.000 1.254 122 A CA -0.357 51.775 52.037 0.159 0.000 0.874 122 A CB 0.089 19.260 19.000 0.285 0.000 1.153 122 A HN 0.611 nan 8.150 nan 0.000 0.527 123 I N 2.391 123.030 120.570 0.114 0.000 2.433 123 I HA 0.373 4.542 4.170 -0.001 0.000 0.292 123 I C -0.628 175.671 176.117 0.303 0.000 1.001 123 I CA -0.648 60.755 61.300 0.171 0.000 1.119 123 I CB 2.291 40.323 38.000 0.053 0.000 1.289 123 I HN 0.298 nan 8.210 nan 0.000 0.438 124 V N 6.707 126.869 119.914 0.413 0.000 2.350 124 V HA 0.375 4.494 4.120 -0.001 0.000 0.285 124 V C -1.011 175.381 176.094 0.496 0.000 1.014 124 V CA -0.541 62.044 62.300 0.475 0.000 0.831 124 V CB 1.305 33.452 31.823 0.540 0.000 1.000 124 V HN 0.416 nan 8.190 nan 0.000 0.433 125 F N 5.446 125.491 119.950 0.158 0.000 2.477 125 F HA 0.879 5.405 4.527 -0.001 0.000 0.335 125 F C -0.106 175.663 175.800 -0.051 0.000 1.130 125 F CA -1.209 56.849 58.000 0.095 0.000 0.948 125 F CB 1.428 40.422 39.000 -0.009 0.000 1.154 125 F HN 0.542 nan 8.300 nan 0.000 0.439 126 A N 3.779 126.277 122.820 -0.537 0.000 2.572 126 A HA 0.732 5.051 4.320 -0.001 0.000 0.295 126 A C -0.120 177.097 177.584 -0.612 0.000 1.072 126 A CA -0.156 51.406 52.037 -0.792 0.000 0.691 126 A CB 1.114 19.550 19.000 -0.939 0.000 1.291 126 A HN 1.232 nan 8.150 nan 0.000 0.404 127 A N 0.710 123.240 122.820 -0.482 0.000 2.014 127 A HA 0.175 4.495 4.320 -0.001 0.000 0.218 127 A C 0.783 178.262 177.584 -0.176 0.000 1.163 127 A CA 1.468 53.336 52.037 -0.281 0.000 0.652 127 A CB -0.169 18.696 19.000 -0.225 0.000 0.808 127 A HN 0.750 nan 8.150 nan 0.000 0.449 128 N N -1.704 116.877 118.700 -0.199 0.000 2.519 128 N HA 0.326 5.065 4.740 -0.001 0.000 0.291 128 N C -1.422 174.078 175.510 -0.018 0.000 1.107 128 N CA -0.462 52.563 53.050 -0.041 0.000 0.904 128 N CB 1.045 39.518 38.487 -0.023 0.000 1.500 128 N HN 0.005 nan 8.380 nan 0.000 0.510 129 F N 0.934 121.039 119.950 0.257 0.000 2.660 129 F HA 0.209 4.735 4.527 -0.001 0.000 0.302 129 F C 1.449 177.415 175.800 0.277 0.000 1.103 129 F CA -0.025 58.139 58.000 0.274 0.000 1.340 129 F CB 0.300 39.520 39.000 0.367 0.000 1.048 129 F HN 0.291 nan 8.300 nan 0.000 0.551 130 S N -0.171 115.784 115.700 0.424 0.000 2.465 130 S HA 0.225 4.694 4.470 -0.001 0.000 0.279 130 S C 1.326 175.982 174.600 0.092 0.000 1.201 130 S CA -0.509 57.796 58.200 0.174 0.000 1.053 130 S CB 1.003 64.236 63.200 0.056 0.000 0.953 130 S HN 0.038 nan 8.310 nan 0.000 0.488 131 V N 6.137 126.102 119.914 0.086 0.000 2.295 131 V HA -0.093 4.027 4.120 -0.001 0.000 0.246 131 V C 2.734 178.865 176.094 0.062 0.000 1.049 131 V CA 2.392 64.728 62.300 0.060 0.000 1.024 131 V CB -1.605 30.250 31.823 0.054 0.000 0.648 131 V HN 1.010 nan 8.190 nan 0.000 0.447 132 G N -0.061 108.813 108.800 0.125 0.000 2.574 132 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.220 132 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.220 132 G C 1.676 176.677 174.900 0.168 0.000 1.173 132 G CA 1.475 46.733 45.100 0.263 0.000 0.772 132 G HN 0.392 nan 8.290 nan 0.000 0.585 133 V N 1.313 121.106 119.914 -0.201 0.000 2.594 133 V HA -0.159 3.960 4.120 -0.001 0.000 0.253 133 V C 2.516 178.564 176.094 -0.078 0.000 1.069 133 V CA 1.744 63.899 62.300 -0.241 0.000 1.082 133 V CB -0.357 31.286 31.823 -0.299 0.000 0.680 133 V HN 0.402 nan 8.190 nan 0.000 0.469 134 N N -0.228 118.446 118.700 -0.043 0.000 2.300 134 N HA -0.057 4.682 4.740 -0.001 0.000 0.179 134 N C 1.760 177.259 175.510 -0.019 0.000 1.016 134 N CA 1.039 54.062 53.050 -0.044 0.000 0.876 134 N CB 0.199 38.649 38.487 -0.062 0.000 0.979 134 N HN 0.355 nan 8.380 nan 0.000 0.432 135 V N 2.369 122.288 119.914 0.008 0.000 2.323 135 V HA -0.173 3.946 4.120 -0.001 0.000 0.244 135 V C 2.546 178.657 176.094 0.028 0.000 1.041 135 V CA 1.261 63.572 62.300 0.018 0.000 1.025 135 V CB -0.482 31.361 31.823 0.033 0.000 0.656 135 V HN 0.289 nan 8.190 nan 0.000 0.451 136 M N -0.528 119.101 119.600 0.048 0.000 2.144 136 M HA -0.219 4.260 4.480 -0.001 0.000 0.260 136 M C 1.983 178.310 176.300 0.044 0.000 1.067 136 M CA 2.107 57.445 55.300 0.063 0.000 1.095 136 M CB -0.257 32.400 32.600 0.094 0.000 1.365 136 M HN 0.250 nan 8.290 nan 0.000 0.406 137 L N 0.748 121.982 121.223 0.018 0.000 2.093 137 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 137 L C 2.454 179.336 176.870 0.021 0.000 1.085 137 L CA 1.792 56.640 54.840 0.013 0.000 0.755 137 L CB -1.178 40.872 42.059 -0.015 0.000 0.904 137 L HN 0.347 nan 8.230 nan 0.000 0.435 138 K N -0.402 120.006 120.400 0.014 0.000 2.062 138 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 138 K C 2.041 178.652 176.600 0.018 0.000 1.051 138 K CA 1.182 57.477 56.287 0.014 0.000 0.941 138 K CB -0.318 32.185 32.500 0.005 0.000 0.719 138 K HN 0.190 nan 8.250 nan 0.000 0.440 139 L N 0.189 121.424 121.223 0.021 0.000 1.990 139 L HA -0.231 4.109 4.340 -0.001 0.000 0.213 139 L C 2.039 178.923 176.870 0.024 0.000 1.072 139 L CA 0.883 55.732 54.840 0.016 0.000 0.755 139 L CB -0.794 41.279 42.059 0.023 0.000 0.889 139 L HN 0.155 nan 8.230 nan 0.000 0.432 140 L N -0.005 121.258 121.223 0.067 0.000 2.129 140 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 140 L C 2.495 179.425 176.870 0.099 0.000 1.087 140 L CA 1.608 56.530 54.840 0.137 0.000 0.757 140 L CB -1.125 41.017 42.059 0.138 0.000 0.896 140 L HN 0.343 nan 8.230 nan 0.000 0.434 141 E N -0.742 119.487 120.200 0.049 0.000 2.028 141 E HA -0.163 4.186 4.350 -0.001 0.000 0.190 141 E C 2.137 178.731 176.600 -0.010 0.000 0.984 141 E CA 0.775 57.191 56.400 0.027 0.000 0.800 141 E CB 0.185 29.901 29.700 0.026 0.000 0.758 141 E HN 0.414 nan 8.360 nan 0.000 0.448 142 K N 0.408 120.796 120.400 -0.021 0.000 1.978 142 K HA -0.173 4.147 4.320 -0.001 0.000 0.214 142 K C 2.295 178.844 176.600 -0.085 0.000 1.049 142 K CA 1.147 57.408 56.287 -0.043 0.000 0.939 142 K CB -0.452 32.025 32.500 -0.038 0.000 0.721 142 K HN 0.092 nan 8.250 nan 0.000 0.441 143 A N 1.798 124.539 122.820 -0.131 0.000 1.985 143 A HA -0.269 4.050 4.320 -0.001 0.000 0.223 143 A C 2.418 179.815 177.584 -0.312 0.000 1.189 143 A CA 2.430 54.294 52.037 -0.289 0.000 0.658 143 A CB -0.836 17.896 19.000 -0.446 0.000 0.820 143 A HN 0.460 nan 8.150 nan 0.000 0.464 144 A N -0.248 122.511 122.820 -0.103 0.000 2.014 144 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 144 A C 2.004 179.560 177.584 -0.047 0.000 1.163 144 A CA 1.820 53.871 52.037 0.024 0.000 0.652 144 A CB -0.390 18.668 19.000 0.096 0.000 0.808 144 A HN 0.665 nan 8.150 nan 0.000 0.449 145 K N -0.260 120.102 120.400 -0.063 0.000 2.442 145 K HA -0.011 4.308 4.320 -0.001 0.000 0.198 145 K C 0.977 177.554 176.600 -0.038 0.000 1.042 145 K CA 1.578 57.835 56.287 -0.050 0.000 0.958 145 K CB -0.051 32.421 32.500 -0.047 0.000 0.766 145 K HN 0.264 nan 8.250 nan 0.000 0.474 146 V N 0.143 120.016 119.914 -0.068 0.000 2.870 146 V HA 0.026 4.146 4.120 -0.001 0.000 0.232 146 V C 2.083 178.186 176.094 0.014 0.000 1.161 146 V CA 0.575 62.864 62.300 -0.019 0.000 1.204 146 V CB -0.264 31.529 31.823 -0.050 0.000 1.003 146 V HN 0.208 nan 8.190 nan 0.000 0.499 147 M N 1.120 120.610 119.600 -0.183 0.000 2.334 147 M HA 0.242 4.722 4.480 -0.001 0.000 0.266 147 M C 1.417 177.388 176.300 -0.549 0.000 1.082 147 M CA 0.889 55.887 55.300 -0.503 0.000 1.141 147 M CB -0.488 31.829 32.600 -0.471 0.000 1.380 147 M HN 0.408 nan 8.290 nan 0.000 0.440 148 G N 1.339 110.013 108.800 -0.210 0.000 2.202 148 G HA2 0.091 4.050 3.960 -0.001 0.000 0.251 148 G HA3 0.091 4.050 3.960 -0.001 0.000 0.251 148 G C 0.004 174.860 174.900 -0.073 0.000 1.219 148 G CA 0.199 45.282 45.100 -0.028 0.000 0.943 148 G HN 0.542 nan 8.290 nan 0.000 0.465 149 D N 0.870 121.232 120.400 -0.063 0.000 1.808 149 D HA -0.204 4.436 4.640 -0.001 0.000 0.225 149 D C 1.129 177.462 176.300 0.056 0.000 0.883 149 D CA 0.531 54.547 54.000 0.026 0.000 0.495 149 D CB -0.918 39.979 40.800 0.163 0.000 3.258 149 D HN 0.566 nan 8.370 nan 0.000 0.242 150 Y N 1.824 122.139 120.300 0.025 0.000 2.458 150 Y HA 0.500 5.049 4.550 -0.001 0.000 0.256 150 Y C 0.501 176.418 175.900 0.029 0.000 1.159 150 Y CA 0.655 58.766 58.100 0.019 0.000 1.261 150 Y CB 0.023 38.489 38.460 0.011 0.000 1.119 150 Y HN -0.037 nan 8.280 nan 0.000 0.524 151 T N -2.093 112.308 114.554 -0.255 0.000 2.940 151 T HA 0.366 4.716 4.350 -0.001 0.000 0.288 151 T C -0.827 173.833 174.700 -0.068 0.000 1.033 151 T CA -0.879 61.125 62.100 -0.161 0.000 1.033 151 T CB 2.046 70.785 68.868 -0.214 0.000 1.079 151 T HN 0.033 nan 8.240 nan 0.000 0.496 152 D N 1.246 121.618 120.400 -0.046 0.000 2.277 152 D HA 0.429 5.068 4.640 -0.001 0.000 0.249 152 D C -0.371 175.846 176.300 -0.139 0.000 1.134 152 D CA -0.134 53.822 54.000 -0.073 0.000 0.863 152 D CB 0.873 41.642 40.800 -0.051 0.000 1.143 152 D HN 0.510 nan 8.370 nan 0.000 0.458 153 I N 2.923 123.369 120.570 -0.208 0.000 2.411 153 I HA 0.187 4.356 4.170 -0.001 0.000 0.284 153 I C 0.140 176.047 176.117 -0.349 0.000 1.012 153 I CA -0.645 60.432 61.300 -0.372 0.000 1.119 153 I CB 1.333 39.081 38.000 -0.419 0.000 1.261 153 I HN -0.018 nan 8.210 nan 0.000 0.448 154 E N 7.026 127.016 120.200 -0.350 0.000 2.277 154 E HA 0.652 5.001 4.350 -0.001 0.000 0.266 154 E C -0.828 175.570 176.600 -0.336 0.000 0.901 154 E CA -0.755 55.457 56.400 -0.314 0.000 0.782 154 E CB 3.413 32.997 29.700 -0.193 0.000 1.228 154 E HN 0.452 nan 8.360 nan 0.000 0.424 155 I N 2.763 123.128 120.570 -0.342 0.000 2.497 155 I HA 0.305 4.474 4.170 -0.001 0.000 0.284 155 I C -0.920 175.148 176.117 -0.083 0.000 1.060 155 I CA -0.622 60.526 61.300 -0.254 0.000 1.071 155 I CB 1.159 38.883 38.000 -0.459 0.000 1.216 155 I HN 0.274 nan 8.210 nan 0.000 0.442 156 I N 6.175 126.737 120.570 -0.013 0.000 2.441 156 I HA 0.422 4.591 4.170 -0.001 0.000 0.295 156 I C -0.268 175.887 176.117 0.064 0.000 0.994 156 I CA -0.312 61.007 61.300 0.033 0.000 1.144 156 I CB 1.799 39.800 38.000 0.002 0.000 1.314 156 I HN 0.556 nan 8.210 nan 0.000 0.445 157 E N 4.672 124.919 120.200 0.078 0.000 2.314 157 E HA 0.908 5.258 4.350 -0.001 0.000 0.272 157 E C -1.611 174.964 176.600 -0.041 0.000 0.884 157 E CA -1.132 55.268 56.400 0.000 0.000 0.753 157 E CB 2.084 31.927 29.700 0.238 0.000 1.213 157 E HN 0.643 nan 8.360 nan 0.000 0.432 158 A N 2.487 125.172 122.820 -0.224 0.000 2.386 158 A HA 0.781 5.100 4.320 -0.001 0.000 0.311 158 A C -1.436 175.938 177.584 -0.350 0.000 1.068 158 A CA -0.633 51.309 52.037 -0.158 0.000 0.743 158 A CB 0.917 19.837 19.000 -0.134 0.000 1.258 158 A HN 0.735 nan 8.150 nan 0.000 0.429 159 H N -0.425 118.581 119.070 -0.106 0.000 2.980 159 H HA 0.505 5.060 4.556 -0.001 0.000 0.367 159 H C -0.182 175.038 175.328 -0.180 0.000 1.206 159 H CA -0.364 55.590 56.048 -0.157 0.000 1.126 159 H CB 0.978 30.580 29.762 -0.267 0.000 1.838 159 H HN 0.985 nan 8.280 nan 0.000 0.552 160 H N -0.748 118.409 119.070 0.145 0.000 2.935 160 H HA -0.014 4.541 4.556 -0.001 0.000 0.376 160 H C 0.871 176.191 175.328 -0.013 0.000 1.307 160 H CA -0.094 55.984 56.048 0.049 0.000 1.442 160 H CB 0.701 30.513 29.762 0.083 0.000 1.427 160 H HN 0.750 nan 8.280 nan 0.000 0.615 161 R N -0.226 120.282 120.500 0.014 0.000 2.340 161 R HA 0.056 4.395 4.340 -0.001 0.000 0.215 161 R C -0.306 175.870 176.300 -0.207 0.000 1.017 161 R CA 0.859 56.860 56.100 -0.166 0.000 1.111 161 R CB -0.443 29.690 30.300 -0.278 0.000 1.049 161 R HN 0.806 nan 8.270 nan 0.000 0.490 162 H N -0.938 118.341 119.070 0.348 0.000 2.767 162 H HA 0.232 4.788 4.556 -0.001 0.000 0.260 162 H C -0.663 174.760 175.328 0.158 0.000 1.172 162 H CA -0.739 55.456 56.048 0.245 0.000 1.048 162 H CB 0.697 30.617 29.762 0.263 0.000 1.697 162 H HN 0.001 nan 8.280 nan 0.000 0.606 163 K N 1.555 121.967 120.400 0.019 0.000 2.298 163 K HA 0.106 4.425 4.320 -0.001 0.000 0.280 163 K C 1.011 177.589 176.600 -0.036 0.000 1.032 163 K CA -0.141 56.090 56.287 -0.093 0.000 0.958 163 K CB 0.933 33.235 32.500 -0.330 0.000 0.978 163 K HN 0.124 nan 8.250 nan 0.000 0.472 164 V N -0.806 119.092 119.914 -0.025 0.000 3.565 164 V HA 0.204 4.323 4.120 -0.001 0.000 0.260 164 V C -0.405 175.659 176.094 -0.049 0.000 1.231 164 V CA 0.120 62.408 62.300 -0.019 0.000 1.100 164 V CB -0.643 31.176 31.823 -0.006 0.000 0.807 164 V HN 0.796 nan 8.190 nan 0.000 0.454 165 D N 0.840 121.195 120.400 -0.075 0.000 2.481 165 D HA 0.778 5.417 4.640 -0.001 0.000 0.244 165 D C -0.361 175.876 176.300 -0.106 0.000 1.057 165 D CA -0.072 53.874 54.000 -0.090 0.000 0.848 165 D CB 1.995 42.739 40.800 -0.093 0.000 1.388 165 D HN 0.394 nan 8.370 nan 0.000 0.475 166 A N 1.506 124.260 122.820 -0.109 0.000 2.386 166 A HA 0.828 5.148 4.320 -0.001 0.000 0.308 166 A C -2.363 175.120 177.584 -0.168 0.000 1.128 166 A CA -1.478 50.499 52.037 -0.100 0.000 0.789 166 A CB -0.084 18.878 19.000 -0.062 0.000 1.325 166 A HN 0.625 nan 8.150 nan 0.000 0.437 167 P HA 0.081 nan 4.420 nan 0.000 0.269 167 P C 0.388 177.668 177.300 -0.032 0.000 1.185 167 P CA 0.273 63.354 63.100 -0.031 0.000 0.769 167 P CB 0.080 31.747 31.700 -0.055 0.000 0.809 168 S N 0.378 116.109 115.700 0.052 0.000 2.554 168 S HA 0.066 4.535 4.470 -0.001 0.000 0.290 168 S C 1.602 176.209 174.600 0.012 0.000 1.309 168 S CA 0.098 58.314 58.200 0.026 0.000 1.047 168 S CB 0.078 63.465 63.200 0.312 0.000 0.828 168 S HN 0.700 nan 8.310 nan 0.000 0.509 169 G N 1.734 110.510 108.800 -0.041 0.000 2.679 169 G HA2 0.037 3.997 3.960 -0.001 0.000 0.212 169 G HA3 0.037 3.997 3.960 -0.001 0.000 0.212 169 G C 0.991 175.859 174.900 -0.053 0.000 1.137 169 G CA 0.688 45.759 45.100 -0.047 0.000 0.787 169 G HN 0.785 nan 8.290 nan 0.000 0.534 170 T N 0.669 115.176 114.554 -0.079 0.000 3.031 170 T HA 0.261 4.610 4.350 -0.001 0.000 0.254 170 T C 2.796 177.401 174.700 -0.159 0.000 1.060 170 T CA 0.724 62.695 62.100 -0.214 0.000 1.135 170 T CB 0.053 68.650 68.868 -0.452 0.000 0.896 170 T HN 0.290 nan 8.240 nan 0.000 0.472 171 A N 1.659 124.475 122.820 -0.007 0.000 1.902 171 A HA 0.034 4.353 4.320 -0.001 0.000 0.217 171 A C 2.210 179.966 177.584 0.287 0.000 1.181 171 A CA 1.188 53.351 52.037 0.210 0.000 0.623 171 A CB -0.844 18.403 19.000 0.411 0.000 0.818 171 A HN 0.446 nan 8.150 nan 0.000 0.443 172 L N -0.801 120.537 121.223 0.193 0.000 2.056 172 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 172 L C 3.067 180.008 176.870 0.117 0.000 1.078 172 L CA 1.045 55.987 54.840 0.169 0.000 0.749 172 L CB -0.569 41.512 42.059 0.036 0.000 0.901 172 L HN 0.406 nan 8.230 nan 0.000 0.433 173 A N -0.415 122.428 122.820 0.038 0.000 1.978 173 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 173 A C 2.299 179.895 177.584 0.020 0.000 1.170 173 A CA 1.790 53.830 52.037 0.004 0.000 0.636 173 A CB -0.466 18.504 19.000 -0.049 0.000 0.810 173 A HN 0.359 nan 8.150 nan 0.000 0.448 174 M N -0.962 118.656 119.600 0.030 0.000 2.123 174 M HA -0.031 4.448 4.480 -0.001 0.000 0.263 174 M C 2.360 178.682 176.300 0.037 0.000 1.069 174 M CA 1.365 56.676 55.300 0.019 0.000 1.133 174 M CB -0.533 32.071 32.600 0.005 0.000 1.356 174 M HN 0.482 nan 8.290 nan 0.000 0.415 175 G N -0.187 108.675 108.800 0.102 0.000 2.469 175 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 175 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 175 G C 1.384 176.343 174.900 0.098 0.000 1.136 175 G CA 1.130 46.301 45.100 0.119 0.000 0.759 175 G HN 0.471 nan 8.290 nan 0.000 0.562 176 E N 0.052 120.313 120.200 0.102 0.000 2.112 176 E HA 0.140 4.489 4.350 -0.001 0.000 0.190 176 E C 2.895 179.557 176.600 0.104 0.000 0.979 176 E CA 0.524 56.979 56.400 0.092 0.000 0.814 176 E CB -0.121 29.618 29.700 0.066 0.000 0.762 176 E HN 0.373 nan 8.360 nan 0.000 0.460 177 A N 0.700 123.568 122.820 0.081 0.000 1.948 177 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 177 A C 2.063 179.702 177.584 0.091 0.000 1.177 177 A CA 1.272 53.364 52.037 0.092 0.000 0.636 177 A CB -0.410 18.624 19.000 0.057 0.000 0.815 177 A HN 0.208 nan 8.150 nan 0.000 0.449 178 I N -1.342 119.264 120.570 0.060 0.000 2.429 178 I HA -0.063 4.106 4.170 -0.001 0.000 0.247 178 I C 2.919 179.049 176.117 0.022 0.000 1.099 178 I CA 0.705 62.027 61.300 0.037 0.000 1.422 178 I CB -0.269 37.729 38.000 -0.003 0.000 1.112 178 I HN 0.317 nan 8.210 nan 0.000 0.430 179 A N 0.446 123.289 122.820 0.038 0.000 1.873 179 A HA -0.336 3.983 4.320 -0.001 0.000 0.218 179 A C 2.306 179.929 177.584 0.065 0.000 1.193 179 A CA 2.216 54.280 52.037 0.045 0.000 0.629 179 A CB -1.356 17.685 19.000 0.067 0.000 0.826 179 A HN 0.582 nan 8.150 nan 0.000 0.447 180 H N -0.185 118.896 119.070 0.019 0.000 2.251 180 H HA -0.173 4.383 4.556 -0.001 0.000 0.294 180 H C 2.326 177.665 175.328 0.018 0.000 1.078 180 H CA 2.011 58.069 56.048 0.017 0.000 1.246 180 H CB -0.326 29.445 29.762 0.014 0.000 1.358 180 H HN 0.410 nan 8.280 nan 0.000 0.488 181 A N 1.541 124.067 122.820 -0.490 0.000 1.971 181 A HA -0.178 4.142 4.320 -0.001 0.000 0.222 181 A C 2.526 179.942 177.584 -0.280 0.000 1.182 181 A CA 1.891 53.645 52.037 -0.470 0.000 0.649 181 A CB -0.935 17.962 19.000 -0.172 0.000 0.818 181 A HN 0.519 nan 8.150 nan 0.000 0.458 182 L N -1.304 119.830 121.223 -0.148 0.000 2.627 182 L HA 0.093 4.433 4.340 -0.001 0.000 0.232 182 L C 0.304 177.136 176.870 -0.063 0.000 1.150 182 L CA 0.400 55.196 54.840 -0.074 0.000 0.917 182 L CB -0.835 41.207 42.059 -0.028 0.000 1.104 182 L HN 0.405 nan 8.230 nan 0.000 0.445 183 D N 1.091 121.428 120.400 -0.106 0.000 2.689 183 D HA -0.190 4.449 4.640 -0.001 0.000 0.237 183 D C 0.218 176.540 176.300 0.037 0.000 1.148 183 D CA 1.077 55.074 54.000 -0.005 0.000 0.656 183 D CB -0.210 40.589 40.800 -0.003 0.000 1.050 183 D HN 0.395 nan 8.370 nan 0.000 0.426 184 K N -0.321 120.106 120.400 0.045 0.000 2.261 184 K HA 0.520 4.839 4.320 -0.001 0.000 0.242 184 K C -0.904 175.734 176.600 0.063 0.000 1.083 184 K CA -0.939 55.374 56.287 0.044 0.000 0.880 184 K CB 1.234 33.749 32.500 0.026 0.000 1.353 184 K HN -0.070 nan 8.250 nan 0.000 0.486 185 D N 1.836 122.265 120.400 0.049 0.000 2.425 185 D HA 0.074 4.714 4.640 -0.001 0.000 0.240 185 D C 0.659 176.988 176.300 0.049 0.000 1.080 185 D CA -0.258 53.773 54.000 0.052 0.000 0.836 185 D CB 1.947 42.773 40.800 0.044 0.000 1.125 185 D HN 0.265 nan 8.370 nan 0.000 0.525 186 L N 4.882 126.142 121.223 0.062 0.000 2.151 186 L HA -0.298 4.041 4.340 -0.001 0.000 0.215 186 L C 2.287 179.196 176.870 0.066 0.000 1.084 186 L CA 2.461 57.346 54.840 0.075 0.000 0.764 186 L CB -0.640 41.484 42.059 0.108 0.000 0.891 186 L HN 0.490 nan 8.230 nan 0.000 0.435 187 K N -1.478 118.957 120.400 0.059 0.000 2.296 187 K HA -0.065 4.254 4.320 -0.001 0.000 0.200 187 K C 1.776 178.400 176.600 0.040 0.000 1.048 187 K CA 1.419 57.740 56.287 0.057 0.000 0.966 187 K CB -0.773 31.757 32.500 0.050 0.000 0.754 187 K HN 0.538 nan 8.250 nan 0.000 0.466 188 D N -0.492 119.927 120.400 0.031 0.000 2.194 188 D HA -0.034 4.605 4.640 -0.001 0.000 0.204 188 D C 1.605 177.912 176.300 0.012 0.000 0.964 188 D CA 1.593 55.606 54.000 0.022 0.000 0.846 188 D CB 0.110 40.923 40.800 0.022 0.000 0.962 188 D HN 0.687 nan 8.370 nan 0.000 0.490 189 C N -0.426 118.879 119.300 0.009 0.000 3.115 189 C HA 0.814 5.274 4.460 -0.001 0.000 0.277 189 C C 0.735 175.707 174.990 -0.029 0.000 1.460 189 C CA -1.088 57.925 59.018 -0.008 0.000 1.789 189 C CB -0.721 27.014 27.740 -0.008 0.000 2.674 189 C HN 0.054 nan 8.230 nan 0.000 0.582 190 A N 0.956 123.747 122.820 -0.050 0.000 2.306 190 A HA 0.776 5.096 4.320 -0.001 0.000 0.314 190 A C -0.569 176.851 177.584 -0.273 0.000 1.164 190 A CA -0.200 51.751 52.037 -0.144 0.000 0.822 190 A CB 0.771 19.637 19.000 -0.222 0.000 1.130 190 A HN 0.626 nan 8.150 nan 0.000 0.496 191 V N 2.207 121.953 119.914 -0.280 0.000 2.531 191 V HA 0.337 4.456 4.120 -0.001 0.000 0.301 191 V C -0.622 175.339 176.094 -0.223 0.000 1.034 191 V CA -0.095 62.082 62.300 -0.204 0.000 0.865 191 V CB 1.279 33.061 31.823 -0.068 0.000 0.995 191 V HN 0.962 nan 8.190 nan 0.000 0.424 192 Y N 1.497 121.841 120.300 0.074 0.000 2.467 192 Y HA 0.374 4.924 4.550 -0.001 0.000 0.259 192 Y C 1.324 177.250 175.900 0.043 0.000 1.084 192 Y CA 0.169 58.297 58.100 0.047 0.000 1.275 192 Y CB 1.048 39.469 38.460 -0.066 0.000 1.208 192 Y HN 0.565 nan 8.280 nan 0.000 0.511 193 S N 0.191 115.998 115.700 0.179 0.000 2.599 193 S HA 0.737 5.206 4.470 -0.001 0.000 0.294 193 S C -0.930 173.713 174.600 0.072 0.000 1.094 193 S CA -0.644 57.623 58.200 0.112 0.000 0.931 193 S CB 1.207 64.462 63.200 0.091 0.000 1.093 193 S HN 0.212 nan 8.310 nan 0.000 0.488 194 R N 1.979 122.509 120.500 0.050 0.000 2.575 194 R HA 0.369 4.709 4.340 -0.001 0.000 0.292 194 R C -1.474 174.838 176.300 0.021 0.000 1.246 194 R CA -0.289 55.827 56.100 0.027 0.000 0.973 194 R CB 1.524 31.833 30.300 0.014 0.000 1.187 194 R HN 0.658 nan 8.270 nan 0.000 0.478 195 E N 1.220 121.433 120.200 0.022 0.000 2.317 195 E HA 0.551 4.900 4.350 -0.001 0.000 0.270 195 E C 0.146 176.760 176.600 0.023 0.000 0.885 195 E CA -0.169 56.244 56.400 0.021 0.000 0.760 195 E CB 1.805 31.520 29.700 0.026 0.000 1.227 195 E HN 0.625 nan 8.360 nan 0.000 0.434 196 G N 2.487 111.300 108.800 0.022 0.000 2.574 196 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.282 196 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.282 196 G C -0.258 174.665 174.900 0.039 0.000 1.257 196 G CA 0.297 45.420 45.100 0.038 0.000 0.956 196 G HN 0.747 nan 8.290 nan 0.000 0.560 197 H N 2.342 121.416 119.070 0.007 0.000 3.289 197 H HA 0.266 4.822 4.556 -0.001 0.000 0.248 197 H C 2.067 177.399 175.328 0.007 0.000 1.175 197 H CA 1.358 57.409 56.048 0.006 0.000 1.496 197 H CB -0.059 29.707 29.762 0.005 0.000 1.571 197 H HN 0.775 nan 8.280 nan 0.000 0.495 198 T N 1.290 115.723 114.554 -0.202 0.000 2.978 198 T HA 0.217 4.566 4.350 -0.001 0.000 0.262 198 T C 1.105 175.785 174.700 -0.034 0.000 1.063 198 T CA 0.481 62.546 62.100 -0.059 0.000 1.140 198 T CB 0.033 68.855 68.868 -0.077 0.000 0.886 198 T HN 0.833 nan 8.240 nan 0.000 0.470 199 G N 1.119 109.760 108.800 -0.265 0.000 2.757 199 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.638 199 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.638 199 G C -0.776 174.089 174.900 -0.059 0.000 1.344 199 G CA -0.553 44.536 45.100 -0.019 0.000 0.855 199 G HN 0.598 nan 8.290 nan 0.000 0.537 200 E N -0.169 120.024 120.200 -0.011 0.000 2.410 200 E HA 0.215 4.564 4.350 -0.001 0.000 0.255 200 E C 0.971 177.561 176.600 -0.017 0.000 1.194 200 E CA -0.498 55.890 56.400 -0.020 0.000 0.955 200 E CB 0.719 30.418 29.700 -0.002 0.000 0.988 200 E HN 0.571 nan 8.360 nan 0.000 0.461 201 R N 1.539 122.027 120.500 -0.021 0.000 2.343 201 R HA 0.077 4.416 4.340 -0.001 0.000 0.326 201 R C -0.708 175.584 176.300 -0.014 0.000 1.055 201 R CA -0.329 55.758 56.100 -0.022 0.000 0.961 201 R CB 0.099 30.382 30.300 -0.029 0.000 0.978 201 R HN 0.233 nan 8.270 nan 0.000 0.443 202 V N 8.098 128.005 119.914 -0.011 0.000 2.617 202 V HA 0.041 4.160 4.120 -0.001 0.000 0.304 202 V C -1.765 174.321 176.094 -0.012 0.000 1.040 202 V CA -0.815 61.481 62.300 -0.007 0.000 1.149 202 V CB 0.580 32.400 31.823 -0.004 0.000 0.914 202 V HN 0.781 nan 8.190 nan 0.000 0.487 203 P HA 0.359 nan 4.420 nan 0.000 0.274 203 P C 0.989 178.284 177.300 -0.007 0.000 1.231 203 P CA 1.080 64.178 63.100 -0.004 0.000 0.790 203 P CB 1.111 32.816 31.700 0.008 0.000 0.951 204 G N 0.619 109.411 108.800 -0.013 0.000 2.253 204 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.251 204 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.251 204 G C 0.421 175.304 174.900 -0.028 0.000 0.998 204 G CA 0.470 45.562 45.100 -0.014 0.000 0.621 204 G HN 0.824 nan 8.290 nan 0.000 0.524 205 T N -0.545 113.986 114.554 -0.038 0.000 2.882 205 T HA 0.684 5.034 4.350 -0.001 0.000 0.287 205 T C 0.318 174.963 174.700 -0.092 0.000 1.014 205 T CA -0.506 61.562 62.100 -0.053 0.000 1.049 205 T CB 1.851 70.690 68.868 -0.049 0.000 1.001 205 T HN 0.569 nan 8.240 nan 0.000 0.525 206 I N 1.987 122.490 120.570 -0.112 0.000 2.354 206 I HA 0.453 4.622 4.170 -0.001 0.000 0.286 206 I C 0.997 176.979 176.117 -0.224 0.000 1.007 206 I CA -0.908 60.270 61.300 -0.203 0.000 1.167 206 I CB 1.149 39.025 38.000 -0.207 0.000 1.320 206 I HN 0.926 nan 8.210 nan 0.000 0.458 207 G N 5.299 113.948 108.800 -0.253 0.000 2.477 207 G HA2 0.688 4.648 3.960 -0.001 0.000 0.304 207 G HA3 0.688 4.648 3.960 -0.001 0.000 0.304 207 G C -1.209 173.500 174.900 -0.318 0.000 1.175 207 G CA -0.202 44.805 45.100 -0.155 0.000 0.907 207 G HN 0.381 nan 8.290 nan 0.000 0.509 208 F N -0.223 119.683 119.950 -0.073 0.000 2.574 208 F HA 0.620 5.147 4.527 -0.001 0.000 0.313 208 F C 0.276 176.097 175.800 0.036 0.000 1.130 208 F CA -0.598 57.405 58.000 0.005 0.000 0.936 208 F CB 2.576 41.633 39.000 0.094 0.000 1.219 208 F HN 0.696 nan 8.300 nan 0.000 0.445 209 A N 1.673 124.605 122.820 0.186 0.000 2.386 209 A HA 0.912 5.231 4.320 -0.001 0.000 0.311 209 A C -0.981 176.684 177.584 0.134 0.000 1.068 209 A CA -0.654 51.459 52.037 0.126 0.000 0.743 209 A CB 1.470 20.503 19.000 0.056 0.000 1.258 209 A HN 0.613 nan 8.150 nan 0.000 0.429 210 T N 1.514 116.133 114.554 0.107 0.000 2.937 210 T HA 0.512 4.862 4.350 -0.001 0.000 0.297 210 T C -0.777 173.957 174.700 0.057 0.000 0.991 210 T CA -0.298 61.861 62.100 0.098 0.000 0.990 210 T CB 1.216 70.141 68.868 0.095 0.000 0.991 210 T HN 0.513 nan 8.240 nan 0.000 0.440 211 V N 3.853 123.793 119.914 0.043 0.000 2.630 211 V HA 0.762 4.881 4.120 -0.001 0.000 0.305 211 V C -0.271 175.831 176.094 0.014 0.000 1.046 211 V CA -0.918 61.392 62.300 0.017 0.000 0.934 211 V CB 1.808 33.630 31.823 -0.001 0.000 1.003 211 V HN 0.592 nan 8.190 nan 0.000 0.451 212 R N 2.595 123.095 120.500 -0.001 0.000 2.518 212 R HA 0.839 5.178 4.340 -0.001 0.000 0.296 212 R C -0.996 175.291 176.300 -0.021 0.000 1.080 212 R CA -0.496 55.596 56.100 -0.015 0.000 0.922 212 R CB 1.399 31.687 30.300 -0.019 0.000 1.184 212 R HN 0.990 nan 8.270 nan 0.000 0.445 213 A N 1.017 123.824 122.820 -0.021 0.000 2.583 213 A HA 0.626 4.946 4.320 -0.001 0.000 0.298 213 A C 0.458 178.041 177.584 -0.002 0.000 1.055 213 A CA -0.087 51.939 52.037 -0.018 0.000 0.714 213 A CB 0.837 19.829 19.000 -0.014 0.000 1.277 213 A HN 0.852 nan 8.150 nan 0.000 0.406 214 G N 1.902 110.695 108.800 -0.011 0.000 2.684 214 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.332 214 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.332 214 G C 0.255 175.181 174.900 0.042 0.000 1.306 214 G CA 1.949 47.052 45.100 0.004 0.000 1.002 214 G HN 2.115 nan 8.290 nan 0.000 0.545 215 D N -0.173 120.265 120.400 0.063 0.000 2.501 215 D HA 0.336 4.975 4.640 -0.001 0.000 0.224 215 D C 0.946 177.334 176.300 0.146 0.000 1.202 215 D CA -0.520 53.543 54.000 0.106 0.000 0.829 215 D CB -0.468 40.367 40.800 0.058 0.000 1.023 215 D HN 0.705 nan 8.370 nan 0.000 0.499 216 I N 1.121 121.764 120.570 0.120 0.000 2.919 216 I HA -0.170 3.999 4.170 -0.001 0.000 0.299 216 I C 1.484 177.697 176.117 0.160 0.000 1.221 216 I CA -0.076 61.271 61.300 0.078 0.000 1.424 216 I CB 0.890 38.882 38.000 -0.013 0.000 1.358 216 I HN -0.110 nan 8.210 nan 0.000 0.551 217 V N 5.712 125.706 119.914 0.133 0.000 2.379 217 V HA 0.029 4.149 4.120 -0.001 0.000 0.245 217 V C 1.109 177.331 176.094 0.213 0.000 1.044 217 V CA 1.585 64.024 62.300 0.232 0.000 1.036 217 V CB -0.623 31.317 31.823 0.195 0.000 0.664 217 V HN 1.042 nan 8.190 nan 0.000 0.453 218 G N 0.050 108.839 108.800 -0.019 0.000 2.030 218 G HA2 0.411 4.371 3.960 -0.001 0.000 0.309 218 G HA3 0.411 4.371 3.960 -0.001 0.000 0.309 218 G C -1.256 173.497 174.900 -0.245 0.000 1.668 218 G CA -0.672 44.267 45.100 -0.269 0.000 0.926 218 G HN 0.226 nan 8.290 nan 0.000 0.652 219 E N 2.116 121.968 120.200 -0.581 0.000 2.224 219 E HA 0.454 4.803 4.350 -0.001 0.000 0.265 219 E C -1.126 175.124 176.600 -0.584 0.000 0.878 219 E CA -0.961 55.223 56.400 -0.359 0.000 0.759 219 E CB 2.088 31.661 29.700 -0.213 0.000 1.164 219 E HN 0.539 nan 8.360 nan 0.000 0.414 220 H N 1.570 120.687 119.070 0.079 0.000 2.609 220 H HA 0.376 4.931 4.556 -0.001 0.000 0.344 220 H C -0.764 174.604 175.328 0.067 0.000 1.040 220 H CA -0.577 55.522 56.048 0.085 0.000 1.216 220 H CB 2.045 31.873 29.762 0.110 0.000 1.529 220 H HN 0.335 nan 8.280 nan 0.000 0.519 221 T N 2.117 116.743 114.554 0.120 0.000 2.824 221 T HA 0.594 4.944 4.350 -0.001 0.000 0.282 221 T C -0.248 174.462 174.700 0.017 0.000 0.993 221 T CA -0.670 61.467 62.100 0.063 0.000 0.967 221 T CB 1.581 70.461 68.868 0.020 0.000 0.960 221 T HN 0.689 nan 8.240 nan 0.000 0.441 222 A N 4.287 127.110 122.820 0.006 0.000 2.304 222 A HA 0.816 5.136 4.320 -0.001 0.000 0.314 222 A C -0.232 177.300 177.584 -0.086 0.000 1.187 222 A CA -0.924 51.054 52.037 -0.097 0.000 0.810 222 A CB 0.521 19.462 19.000 -0.098 0.000 1.183 222 A HN 0.939 nan 8.150 nan 0.000 0.487 223 M N 1.049 120.527 119.600 -0.203 0.000 2.456 223 M HA 0.868 5.347 4.480 -0.001 0.000 0.324 223 M C -2.007 174.134 176.300 -0.265 0.000 1.124 223 M CA -0.256 54.990 55.300 -0.090 0.000 0.959 223 M CB 1.405 33.979 32.600 -0.043 0.000 1.692 223 M HN 0.330 nan 8.290 nan 0.000 0.444 224 F N 2.446 122.346 119.950 -0.082 0.000 2.347 224 F HA 0.748 5.274 4.527 -0.001 0.000 0.366 224 F C 0.025 175.769 175.800 -0.093 0.000 1.107 224 F CA -0.813 57.121 58.000 -0.110 0.000 1.058 224 F CB 1.569 40.487 39.000 -0.136 0.000 1.236 224 F HN 0.821 nan 8.300 nan 0.000 0.456 225 A N 2.656 125.509 122.820 0.056 0.000 2.292 225 A HA 0.639 4.958 4.320 -0.001 0.000 0.319 225 A C -0.669 176.934 177.584 0.032 0.000 1.206 225 A CA -0.337 51.720 52.037 0.033 0.000 0.835 225 A CB 0.958 19.959 19.000 0.001 0.000 1.164 225 A HN 0.624 nan 8.150 nan 0.000 0.505 226 D N 0.871 121.302 120.400 0.051 0.000 2.723 226 D HA 0.423 5.062 4.640 -0.001 0.000 0.247 226 D C -0.567 175.770 176.300 0.063 0.000 1.134 226 D CA -0.498 53.552 54.000 0.082 0.000 1.099 226 D CB 0.854 41.739 40.800 0.141 0.000 1.287 226 D HN 0.233 nan 8.370 nan 0.000 0.634 227 I N 1.031 121.643 120.570 0.070 0.000 2.301 227 I HA 0.363 4.532 4.170 -0.001 0.000 0.292 227 I C 1.446 177.587 176.117 0.041 0.000 1.046 227 I CA 0.306 61.633 61.300 0.045 0.000 1.282 227 I CB -0.136 37.887 38.000 0.038 0.000 1.409 227 I HN 0.803 nan 8.210 nan 0.000 0.484 228 G N 5.985 114.803 108.800 0.031 0.000 2.238 228 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.217 228 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.217 228 G C -0.049 174.868 174.900 0.028 0.000 0.996 228 G CA 0.142 45.258 45.100 0.026 0.000 0.632 228 G HN 0.667 nan 8.290 nan 0.000 0.503 229 E N -1.350 118.872 120.200 0.036 0.000 2.412 229 E HA 0.802 5.151 4.350 -0.001 0.000 0.279 229 E C -0.924 175.699 176.600 0.038 0.000 0.984 229 E CA -1.254 55.166 56.400 0.033 0.000 0.788 229 E CB 1.499 31.220 29.700 0.035 0.000 1.277 229 E HN 0.221 nan 8.360 nan 0.000 0.455 230 R N 1.160 121.681 120.500 0.034 0.000 2.574 230 R HA 0.485 4.824 4.340 -0.001 0.000 0.288 230 R C -1.297 175.034 176.300 0.051 0.000 1.004 230 R CA -0.628 55.499 56.100 0.046 0.000 0.895 230 R CB 1.839 32.159 30.300 0.033 0.000 1.191 230 R HN 0.534 nan 8.270 nan 0.000 0.444 231 L N 2.687 123.962 121.223 0.086 0.000 2.317 231 L HA 0.510 4.850 4.340 -0.001 0.000 0.281 231 L C -0.710 176.254 176.870 0.156 0.000 1.024 231 L CA -0.354 54.537 54.840 0.085 0.000 0.810 231 L CB 1.589 43.666 42.059 0.030 0.000 1.240 231 L HN 0.675 nan 8.230 nan 0.000 0.427 232 E N 5.188 125.451 120.200 0.104 0.000 2.275 232 E HA 0.474 4.823 4.350 -0.001 0.000 0.270 232 E C -1.400 175.254 176.600 0.090 0.000 0.882 232 E CA -0.536 55.925 56.400 0.102 0.000 0.758 232 E CB 3.012 32.744 29.700 0.054 0.000 1.195 232 E HN 0.425 nan 8.360 nan 0.000 0.419 233 I N 2.039 122.677 120.570 0.112 0.000 2.410 233 I HA 0.309 4.479 4.170 -0.001 0.000 0.286 233 I C -0.542 175.631 176.117 0.093 0.000 1.009 233 I CA -0.414 60.944 61.300 0.097 0.000 1.111 233 I CB 2.011 40.084 38.000 0.122 0.000 1.262 233 I HN 0.332 nan 8.210 nan 0.000 0.443 234 T N 4.045 118.646 114.554 0.078 0.000 2.829 234 T HA 0.369 4.718 4.350 -0.001 0.000 0.280 234 T C -0.931 173.831 174.700 0.102 0.000 0.999 234 T CA -0.513 61.638 62.100 0.085 0.000 0.983 234 T CB 1.348 70.238 68.868 0.036 0.000 0.968 234 T HN 0.430 nan 8.240 nan 0.000 0.446 235 H N 2.632 121.742 119.070 0.067 0.000 2.547 235 H HA 0.451 5.007 4.556 -0.001 0.000 0.342 235 H C -1.103 174.256 175.328 0.052 0.000 1.048 235 H CA -0.640 55.448 56.048 0.066 0.000 1.204 235 H CB 1.036 30.861 29.762 0.105 0.000 1.493 235 H HN 0.518 nan 8.280 nan 0.000 0.511 236 K N 3.314 123.499 120.400 -0.358 0.000 2.292 236 K HA 0.622 4.941 4.320 -0.001 0.000 0.257 236 K C -0.919 175.549 176.600 -0.219 0.000 0.940 236 K CA -0.998 55.193 56.287 -0.160 0.000 0.811 236 K CB 2.296 34.721 32.500 -0.126 0.000 1.120 236 K HN 0.546 nan 8.250 nan 0.000 0.428 237 A N 1.418 124.268 122.820 0.050 0.000 2.258 237 A HA 0.286 4.605 4.320 -0.001 0.000 0.316 237 A C 0.707 178.302 177.584 0.019 0.000 1.279 237 A CA -0.595 51.491 52.037 0.082 0.000 0.876 237 A CB 0.480 19.604 19.000 0.208 0.000 1.170 237 A HN 0.810 nan 8.150 nan 0.000 0.520 238 S N 1.083 116.768 115.700 -0.026 0.000 2.503 238 S HA 0.288 4.757 4.470 -0.001 0.000 0.215 238 S C 0.687 175.289 174.600 0.003 0.000 1.003 238 S CA 0.572 58.764 58.200 -0.014 0.000 0.910 238 S CB -0.246 62.933 63.200 -0.034 0.000 0.790 238 S HN 1.820 nan 8.310 nan 0.000 0.514 239 S N 0.186 115.878 115.700 -0.013 0.000 2.547 239 S HA 0.470 4.939 4.470 -0.001 0.000 0.270 239 S C 0.073 174.670 174.600 -0.005 0.000 1.150 239 S CA -0.997 57.207 58.200 0.006 0.000 0.850 239 S CB 1.190 64.383 63.200 -0.011 0.000 1.118 239 S HN 0.125 nan 8.310 nan 0.000 0.461 240 R N 0.827 121.386 120.500 0.098 0.000 2.341 240 R HA -0.034 4.305 4.340 -0.001 0.000 0.213 240 R C 1.519 177.880 176.300 0.101 0.000 1.082 240 R CA 0.969 57.215 56.100 0.242 0.000 1.017 240 R CB -0.698 29.767 30.300 0.276 0.000 0.860 240 R HN 0.729 nan 8.270 nan 0.000 0.473 241 M N 0.448 120.034 119.600 -0.024 0.000 2.374 241 M HA -0.092 4.388 4.480 -0.001 0.000 0.264 241 M C 2.083 178.315 176.300 -0.114 0.000 1.067 241 M CA 1.438 56.704 55.300 -0.057 0.000 1.103 241 M CB -0.320 32.247 32.600 -0.055 0.000 1.402 241 M HN -0.085 nan 8.290 nan 0.000 0.444 242 T N -0.175 114.233 114.554 -0.244 0.000 2.737 242 T HA -0.163 4.187 4.350 -0.001 0.000 0.269 242 T C 1.201 175.701 174.700 -0.334 0.000 1.040 242 T CA 1.935 63.814 62.100 -0.367 0.000 1.142 242 T CB -0.313 68.240 68.868 -0.526 0.000 0.861 242 T HN 0.459 nan 8.240 nan 0.000 0.456 243 F N 1.102 121.100 119.950 0.079 0.000 2.293 243 F HA 0.311 4.837 4.527 -0.001 0.000 0.297 243 F C 2.585 178.385 175.800 0.000 0.000 1.089 243 F CA 0.401 58.473 58.000 0.120 0.000 1.377 243 F CB -1.077 38.024 39.000 0.167 0.000 1.051 243 F HN 0.141 nan 8.300 nan 0.000 0.511 244 A N 0.652 123.483 122.820 0.018 0.000 1.972 244 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 244 A C 1.903 179.442 177.584 -0.075 0.000 1.169 244 A CA 2.081 54.040 52.037 -0.130 0.000 0.635 244 A CB -1.132 17.784 19.000 -0.140 0.000 0.810 244 A HN 0.516 nan 8.150 nan 0.000 0.446 245 N N -0.491 118.194 118.700 -0.026 0.000 2.250 245 N HA -0.008 4.732 4.740 -0.001 0.000 0.181 245 N C 1.857 177.396 175.510 0.048 0.000 1.017 245 N CA 0.652 53.702 53.050 -0.001 0.000 0.866 245 N CB -0.269 38.217 38.487 -0.002 0.000 0.985 245 N HN 0.462 nan 8.380 nan 0.000 0.429 246 G N 0.991 109.854 108.800 0.104 0.000 2.421 246 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 246 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 246 G C 1.592 176.622 174.900 0.215 0.000 1.171 246 G CA 0.946 46.180 45.100 0.224 0.000 0.775 246 G HN 0.372 nan 8.290 nan 0.000 0.543 247 A N 0.107 122.920 122.820 -0.013 0.000 1.873 247 A HA 0.110 4.429 4.320 -0.001 0.000 0.215 247 A C 2.610 180.152 177.584 -0.070 0.000 1.186 247 A CA 1.855 53.708 52.037 -0.307 0.000 0.616 247 A CB -0.694 18.070 19.000 -0.393 0.000 0.823 247 A HN 0.276 nan 8.150 nan 0.000 0.442 248 V N 0.359 120.246 119.914 -0.046 0.000 2.343 248 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 248 V C 2.617 178.749 176.094 0.064 0.000 1.051 248 V CA 2.052 64.353 62.300 0.002 0.000 1.036 248 V CB -0.905 30.907 31.823 -0.019 0.000 0.654 248 V HN 0.461 nan 8.190 nan 0.000 0.451 249 R N 0.207 120.757 120.500 0.082 0.000 2.120 249 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 249 R C 2.506 178.918 176.300 0.186 0.000 1.123 249 R CA 1.653 57.824 56.100 0.118 0.000 0.975 249 R CB -0.486 29.877 30.300 0.105 0.000 0.866 249 R HN 0.560 nan 8.270 nan 0.000 0.446 250 S N 0.804 116.628 115.700 0.206 0.000 2.387 250 S HA -0.072 4.397 4.470 -0.001 0.000 0.226 250 S C 2.086 176.901 174.600 0.360 0.000 1.026 250 S CA 0.976 59.359 58.200 0.305 0.000 0.972 250 S CB -0.124 63.297 63.200 0.368 0.000 0.814 250 S HN 0.433 nan 8.310 nan 0.000 0.477 251 A N 2.074 125.039 122.820 0.241 0.000 1.849 251 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 251 A C 2.105 179.816 177.584 0.212 0.000 1.202 251 A CA 1.601 53.769 52.037 0.217 0.000 0.629 251 A CB -1.166 17.918 19.000 0.140 0.000 0.834 251 A HN 0.425 nan 8.150 nan 0.000 0.447 252 L N -2.112 119.215 121.223 0.174 0.000 2.211 252 L HA -0.251 4.088 4.340 -0.001 0.000 0.216 252 L C 2.344 179.318 176.870 0.174 0.000 1.092 252 L CA 2.036 56.962 54.840 0.144 0.000 0.767 252 L CB -0.199 41.935 42.059 0.125 0.000 0.894 252 L HN 0.790 nan 8.230 nan 0.000 0.437 253 W N -0.384 120.952 121.300 0.059 0.000 2.443 253 W HA -0.132 4.527 4.660 -0.001 0.000 0.296 253 W C 2.025 178.562 176.519 0.030 0.000 1.202 253 W CA 0.910 58.276 57.345 0.036 0.000 1.312 253 W CB -0.088 29.395 29.460 0.039 0.000 1.120 253 W HN -0.064 nan 8.180 nan 0.000 0.536 254 L N 1.192 122.545 121.223 0.216 0.000 2.633 254 L HA -0.045 4.294 4.340 -0.001 0.000 0.235 254 L C 1.077 177.911 176.870 -0.061 0.000 1.163 254 L CA 0.422 55.294 54.840 0.054 0.000 0.859 254 L CB -0.931 41.311 42.059 0.305 0.000 0.973 254 L HN -0.224 nan 8.230 nan 0.000 0.451 255 S N -0.257 115.406 115.700 -0.061 0.000 2.515 255 S HA 0.282 4.751 4.470 -0.001 0.000 0.285 255 S C 1.099 175.629 174.600 -0.117 0.000 1.265 255 S CA 0.749 58.922 58.200 -0.046 0.000 1.079 255 S CB 0.609 63.794 63.200 -0.024 0.000 0.877 255 S HN 0.653 nan 8.310 nan 0.000 0.493 256 G N 4.018 112.775 108.800 -0.071 0.000 2.284 256 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.230 256 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.230 256 G C -0.102 174.746 174.900 -0.087 0.000 1.021 256 G CA -0.213 44.836 45.100 -0.084 0.000 0.619 256 G HN 0.592 nan 8.290 nan 0.000 0.510 257 K N 1.874 122.206 120.400 -0.113 0.000 2.154 257 K HA 0.605 4.924 4.320 -0.001 0.000 0.264 257 K C 0.655 177.279 176.600 0.041 0.000 1.008 257 K CA 0.017 56.271 56.287 -0.055 0.000 0.937 257 K CB 1.224 33.683 32.500 -0.069 0.000 1.002 257 K HN 0.708 nan 8.250 nan 0.000 0.469 258 E N -0.015 120.230 120.200 0.074 0.000 2.573 258 E HA 0.160 4.510 4.350 -0.001 0.000 0.218 258 E C -0.470 176.198 176.600 0.114 0.000 0.777 258 E CA -0.999 55.450 56.400 0.081 0.000 0.970 258 E CB -0.115 29.615 29.700 0.050 0.000 1.666 258 E HN 0.477 nan 8.360 nan 0.000 0.384 259 S N -0.528 115.214 115.700 0.070 0.000 3.082 259 S HA 0.185 4.655 4.470 -0.001 0.000 0.371 259 S C 0.166 174.787 174.600 0.034 0.000 1.191 259 S CA 1.037 59.259 58.200 0.036 0.000 0.962 259 S CB -0.741 62.473 63.200 0.023 0.000 0.652 259 S HN 0.983 nan 8.310 nan 0.000 0.476 260 G N 2.283 111.001 108.800 -0.136 0.000 2.326 260 G HA2 0.323 4.282 3.960 -0.001 0.000 0.478 260 G HA3 0.323 4.282 3.960 -0.001 0.000 0.478 260 G C -1.675 172.739 174.900 -0.810 0.000 1.551 260 G CA -0.512 44.291 45.100 -0.494 0.000 0.946 260 G HN 1.309 nan 8.290 nan 0.000 0.671 261 L N 1.324 122.097 121.223 -0.750 0.000 2.287 261 L HA 0.942 5.281 4.340 -0.001 0.000 0.287 261 L C -1.043 175.490 176.870 -0.562 0.000 1.022 261 L CA -0.992 53.563 54.840 -0.476 0.000 0.814 261 L CB 0.505 42.455 42.059 -0.182 0.000 1.217 261 L HN 0.468 nan 8.230 nan 0.000 0.420 262 F N 2.091 122.135 119.950 0.156 0.000 2.654 262 F HA 0.703 5.229 4.527 -0.001 0.000 0.334 262 F C -0.062 175.747 175.800 0.016 0.000 1.078 262 F CA -0.910 57.152 58.000 0.103 0.000 0.986 262 F CB 1.445 40.555 39.000 0.183 0.000 1.362 262 F HN 0.587 nan 8.300 nan 0.000 0.498 263 D N -1.180 119.302 120.400 0.136 0.000 2.867 263 D HA 0.325 4.965 4.640 -0.001 0.000 0.308 263 D C 0.491 176.682 176.300 -0.183 0.000 1.202 263 D CA -0.540 53.416 54.000 -0.074 0.000 1.035 263 D CB 0.362 41.074 40.800 -0.146 0.000 1.427 263 D HN 0.283 nan 8.370 nan 0.000 0.570 264 M N -0.470 118.975 119.600 -0.257 0.000 2.374 264 M HA 0.171 4.650 4.480 -0.001 0.000 0.264 264 M C 1.795 177.963 176.300 -0.220 0.000 1.067 264 M CA 1.410 56.559 55.300 -0.250 0.000 1.103 264 M CB -0.395 32.055 32.600 -0.251 0.000 1.402 264 M HN 0.385 nan 8.290 nan 0.000 0.444 265 R N -0.549 119.848 120.500 -0.172 0.000 2.115 265 R HA -0.089 4.250 4.340 -0.001 0.000 0.226 265 R C 1.594 177.799 176.300 -0.158 0.000 1.100 265 R CA 1.134 57.158 56.100 -0.127 0.000 0.980 265 R CB -0.293 29.961 30.300 -0.078 0.000 0.875 265 R HN 0.395 nan 8.270 nan 0.000 0.445 266 D N 0.125 120.401 120.400 -0.208 0.000 2.084 266 D HA -0.121 4.519 4.640 -0.001 0.000 0.196 266 D C 1.924 177.878 176.300 -0.577 0.000 0.985 266 D CA 1.291 55.127 54.000 -0.273 0.000 0.826 266 D CB -0.007 40.673 40.800 -0.200 0.000 0.978 266 D HN -0.001 nan 8.370 nan 0.000 0.456 267 V N 0.882 120.242 119.914 -0.924 0.000 2.515 267 V HA -0.167 3.952 4.120 -0.001 0.000 0.250 267 V C 2.103 177.867 176.094 -0.550 0.000 1.058 267 V CA 0.958 62.486 62.300 -1.286 0.000 1.064 267 V CB -0.117 31.162 31.823 -0.907 0.000 0.675 267 V HN 0.118 nan 8.190 nan 0.000 0.461 268 L N -0.424 120.615 121.223 -0.307 0.000 2.607 268 L HA 0.275 4.614 4.340 -0.001 0.000 0.228 268 L C 0.927 177.748 176.870 -0.082 0.000 1.123 268 L CA 0.678 55.434 54.840 -0.141 0.000 0.890 268 L CB -0.725 41.272 42.059 -0.105 0.000 1.103 268 L HN 0.370 nan 8.230 nan 0.000 0.468 269 D N -0.761 119.583 120.400 -0.093 0.000 2.870 269 D HA -0.241 4.398 4.640 -0.001 0.000 0.228 269 D C 1.088 177.376 176.300 -0.020 0.000 1.147 269 D CA 0.564 54.548 54.000 -0.027 0.000 0.757 269 D CB -1.047 39.760 40.800 0.012 0.000 1.091 269 D HN 0.267 nan 8.370 nan 0.000 0.429 270 L N -0.390 120.810 121.223 -0.037 0.000 2.610 270 L HA 0.052 4.392 4.340 -0.001 0.000 0.232 270 L C 1.941 178.806 176.870 -0.008 0.000 1.149 270 L CA 0.274 55.100 54.840 -0.023 0.000 0.872 270 L CB -0.143 41.896 42.059 -0.033 0.000 0.992 270 L HN 0.063 nan 8.230 nan 0.000 0.447 271 N N 0.288 118.986 118.700 -0.002 0.000 2.353 271 N HA -0.067 4.672 4.740 -0.001 0.000 0.185 271 N C 1.270 176.790 175.510 0.017 0.000 1.098 271 N CA 0.476 53.533 53.050 0.011 0.000 0.872 271 N CB 0.128 38.626 38.487 0.018 0.000 0.970 271 N HN 0.509 nan 8.380 nan 0.000 0.467 272 N N -0.018 118.691 118.700 0.015 0.000 2.280 272 N HA 0.037 4.776 4.740 -0.001 0.000 0.192 272 N C 0.369 175.887 175.510 0.013 0.000 1.109 272 N CA -0.148 52.913 53.050 0.018 0.000 0.855 272 N CB 0.387 38.887 38.487 0.022 0.000 0.974 272 N HN -0.059 nan 8.380 nan 0.000 0.482 273 L N 0.000 121.228 121.223 0.009 0.000 2.949 273 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 273 L CA 0.000 54.844 54.840 0.006 0.000 0.813 273 L CB 0.000 42.060 42.059 0.002 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502