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 3l07_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAMILIDGK SLSKDLKERL ATQVQEYKHH TAITPKLVAI IVGNDPASKT DATA SEQUENCE YVASKEKACA QVGIDSQVIT LPEHTTESEL LELIDQLNND SSVHAILVQL DATA SEQUENCE PLPAHINKNN VIYSIKPEKD VDGFHPTNVG RLQLRDKKCL ESCTPKGIMT DATA SEQUENCE MLREYGIKTE GAYAVVVGAS NVVGKPVSQL LLNAKATVTT CHRFTTDLKS DATA SEQUENCE HTTKADILIV AVGKPNFITA DMVKEGAVVI DVGINHVDGK IVGDVDFAAV DATA SEQUENCE KDKVAAITPV PGGVGPMTIT ELLYNTFQCA QELNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.592 174.600 -0.013 0.000 1.055 -2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 -2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 -1 N N 1.272 119.961 118.700 -0.017 0.000 2.328 -1 N HA 0.555 5.283 4.740 -0.020 0.000 0.299 -1 N C 0.943 176.444 175.510 -0.014 0.000 1.179 -1 N CA -0.126 52.913 53.050 -0.017 0.000 0.793 -1 N CB 1.812 40.282 38.487 -0.028 0.000 1.366 -1 N HN 0.661 nan 8.380 nan 0.000 0.493 0 A N 1.153 123.968 122.820 -0.008 0.000 1.902 0 A HA -0.093 4.215 4.320 -0.020 0.000 0.217 0 A C 0.881 178.464 177.584 -0.001 0.000 1.181 0 A CA 1.250 53.288 52.037 0.002 0.000 0.623 0 A CB -0.694 18.314 19.000 0.013 0.000 0.818 0 A HN 0.855 nan 8.150 nan 0.000 0.443 1 M N -1.617 117.972 119.600 -0.018 0.000 2.302 1 M HA -0.172 4.297 4.480 -0.020 0.000 0.200 1 M C -0.846 175.451 176.300 -0.006 0.000 0.366 1 M CA 0.256 55.536 55.300 -0.032 0.000 0.440 1 M CB -1.629 30.948 32.600 -0.038 0.000 1.475 1 M HN 0.381 nan 8.290 nan 0.000 0.905 2 I N 0.844 121.419 120.570 0.009 0.000 2.529 2 I HA 0.153 4.312 4.170 -0.020 0.000 0.284 2 I C 0.377 176.506 176.117 0.021 0.000 1.082 2 I CA -0.507 60.817 61.300 0.040 0.000 1.406 2 I CB 0.796 38.839 38.000 0.072 0.000 1.405 2 I HN 0.200 nan 8.210 nan 0.000 0.548 3 L N 8.163 129.418 121.223 0.053 0.000 2.281 3 L HA 0.361 4.689 4.340 -0.020 0.000 0.285 3 L C -0.196 176.635 176.870 -0.066 0.000 1.074 3 L CA 0.182 55.049 54.840 0.044 0.000 0.817 3 L CB 0.361 42.476 42.059 0.094 0.000 1.168 3 L HN 0.378 nan 8.230 nan 0.000 0.434 4 I N 5.019 125.452 120.570 -0.228 0.000 2.278 4 I HA 0.118 4.276 4.170 -0.020 0.000 0.296 4 I C -0.178 175.804 176.117 -0.226 0.000 1.121 4 I CA -0.110 60.841 61.300 -0.582 0.000 1.267 4 I CB 0.203 37.852 38.000 -0.586 0.000 1.447 4 I HN 0.550 nan 8.210 nan 0.000 0.509 5 D N 5.472 125.854 120.400 -0.030 0.000 2.441 5 D HA 0.169 4.797 4.640 -0.020 0.000 0.221 5 D C 1.168 177.515 176.300 0.077 0.000 1.156 5 D CA -0.230 53.803 54.000 0.055 0.000 0.896 5 D CB 1.569 42.437 40.800 0.114 0.000 1.028 5 D HN 0.615 nan 8.370 nan 0.000 0.509 6 G N 3.568 112.381 108.800 0.022 0.000 2.422 6 G HA2 -0.223 3.725 3.960 -0.020 0.000 0.218 6 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.218 6 G C 1.476 176.396 174.900 0.032 0.000 1.140 6 G CA 0.351 45.467 45.100 0.027 0.000 0.775 6 G HN 0.424 nan 8.290 nan 0.000 0.545 7 K N 0.350 120.763 120.400 0.022 0.000 2.057 7 K HA -0.006 4.302 4.320 -0.020 0.000 0.206 7 K C 2.909 179.528 176.600 0.033 0.000 1.050 7 K CA 1.248 57.548 56.287 0.020 0.000 0.935 7 K CB -0.049 32.456 32.500 0.009 0.000 0.715 7 K HN 0.242 nan 8.250 nan 0.000 0.439 8 S N 1.183 116.910 115.700 0.045 0.000 2.371 8 S HA -0.108 4.350 4.470 -0.020 0.000 0.224 8 S C 1.730 176.362 174.600 0.053 0.000 1.029 8 S CA 0.760 58.989 58.200 0.048 0.000 0.978 8 S CB -0.174 63.061 63.200 0.058 0.000 0.833 8 S HN 0.164 nan 8.310 nan 0.000 0.466 9 L N 2.497 123.766 121.223 0.077 0.000 2.046 9 L HA -0.097 4.232 4.340 -0.020 0.000 0.208 9 L C 2.387 179.291 176.870 0.056 0.000 1.077 9 L CA 2.080 56.965 54.840 0.075 0.000 0.747 9 L CB -1.055 41.080 42.059 0.126 0.000 0.896 9 L HN 0.402 nan 8.230 nan 0.000 0.432 10 S N -1.066 114.666 115.700 0.052 0.000 2.368 10 S HA -0.277 4.182 4.470 -0.020 0.000 0.225 10 S C 2.100 176.731 174.600 0.053 0.000 1.030 10 S CA 1.363 59.595 58.200 0.053 0.000 0.999 10 S CB -0.659 62.566 63.200 0.042 0.000 0.844 10 S HN 0.533 nan 8.310 nan 0.000 0.459 11 K N 1.440 121.864 120.400 0.040 0.000 2.032 11 K HA -0.224 4.084 4.320 -0.020 0.000 0.209 11 K C 2.017 178.637 176.600 0.033 0.000 1.048 11 K CA 1.939 58.245 56.287 0.031 0.000 0.927 11 K CB -0.489 32.025 32.500 0.024 0.000 0.712 11 K HN 0.376 nan 8.250 nan 0.000 0.441 12 D N 0.434 120.854 120.400 0.035 0.000 2.123 12 D HA -0.160 4.469 4.640 -0.020 0.000 0.196 12 D C 1.970 178.303 176.300 0.056 0.000 0.992 12 D CA 1.215 55.234 54.000 0.032 0.000 0.833 12 D CB -0.033 40.780 40.800 0.021 0.000 0.954 12 D HN 0.250 nan 8.370 nan 0.000 0.455 13 L N -0.224 121.047 121.223 0.080 0.000 2.093 13 L HA -0.095 4.233 4.340 -0.020 0.000 0.208 13 L C 2.513 179.504 176.870 0.203 0.000 1.085 13 L CA 1.006 55.942 54.840 0.160 0.000 0.755 13 L CB -0.263 41.883 42.059 0.143 0.000 0.904 13 L HN 0.009 nan 8.230 nan 0.000 0.435 14 K N -0.006 120.459 120.400 0.108 0.000 2.097 14 K HA -0.155 4.153 4.320 -0.020 0.000 0.205 14 K C 1.987 178.577 176.600 -0.017 0.000 1.050 14 K CA 1.220 57.524 56.287 0.029 0.000 0.938 14 K CB -0.027 32.482 32.500 0.015 0.000 0.718 14 K HN 0.337 nan 8.250 nan 0.000 0.442 15 E N 0.463 120.666 120.200 0.005 0.000 2.077 15 E HA -0.162 4.176 4.350 -0.020 0.000 0.193 15 E C 2.093 178.682 176.600 -0.018 0.000 0.989 15 E CA 1.001 57.394 56.400 -0.012 0.000 0.800 15 E CB 0.038 29.739 29.700 0.001 0.000 0.746 15 E HN 0.189 nan 8.360 nan 0.000 0.452 16 R N 0.312 120.822 120.500 0.018 0.000 2.073 16 R HA -0.146 4.182 4.340 -0.020 0.000 0.234 16 R C 2.433 178.716 176.300 -0.027 0.000 1.134 16 R CA 0.968 57.087 56.100 0.032 0.000 0.952 16 R CB -0.344 30.017 30.300 0.100 0.000 0.850 16 R HN 0.111 nan 8.270 nan 0.000 0.433 17 L N 0.663 121.831 121.223 -0.091 0.000 2.046 17 L HA -0.073 4.256 4.340 -0.020 0.000 0.208 17 L C 2.198 178.844 176.870 -0.373 0.000 1.077 17 L CA 1.944 56.560 54.840 -0.373 0.000 0.747 17 L CB -0.708 40.930 42.059 -0.702 0.000 0.896 17 L HN 0.151 nan 8.230 nan 0.000 0.432 18 A N -1.447 121.230 122.820 -0.239 0.000 1.917 18 A HA -0.253 4.056 4.320 -0.020 0.000 0.219 18 A C 2.272 179.749 177.584 -0.177 0.000 1.182 18 A CA 2.499 54.415 52.037 -0.202 0.000 0.633 18 A CB -1.291 17.637 19.000 -0.120 0.000 0.819 18 A HN 0.531 nan 8.150 nan 0.000 0.448 19 T N -0.076 114.403 114.554 -0.124 0.000 2.708 19 T HA -0.184 4.155 4.350 -0.020 0.000 0.266 19 T C 2.075 176.721 174.700 -0.090 0.000 1.037 19 T CA 1.718 63.773 62.100 -0.076 0.000 1.146 19 T CB -0.285 68.564 68.868 -0.031 0.000 0.865 19 T HN 0.629 nan 8.240 nan 0.000 0.435 20 Q N 0.160 119.876 119.800 -0.139 0.000 2.084 20 Q HA -0.067 4.261 4.340 -0.020 0.000 0.202 20 Q C 2.575 178.433 176.000 -0.238 0.000 0.978 20 Q CA 1.086 56.815 55.803 -0.124 0.000 0.844 20 Q CB -0.354 28.322 28.738 -0.103 0.000 0.898 20 Q HN 0.339 nan 8.270 nan 0.000 0.426 21 V N 0.716 120.328 119.914 -0.503 0.000 2.343 21 V HA -0.273 3.835 4.120 -0.020 0.000 0.247 21 V C 2.245 178.250 176.094 -0.149 0.000 1.051 21 V CA 1.957 63.992 62.300 -0.442 0.000 1.036 21 V CB -0.480 31.056 31.823 -0.477 0.000 0.654 21 V HN 0.319 nan 8.190 nan 0.000 0.451 22 Q N 0.442 120.134 119.800 -0.178 0.000 2.124 22 Q HA -0.228 4.101 4.340 -0.020 0.000 0.202 22 Q C 2.173 178.028 176.000 -0.241 0.000 0.977 22 Q CA 2.226 57.876 55.803 -0.255 0.000 0.850 22 Q CB -0.362 28.250 28.738 -0.211 0.000 0.901 22 Q HN 0.739 nan 8.270 nan 0.000 0.429 23 E N -1.433 118.759 120.200 -0.013 0.000 2.051 23 E HA -0.237 4.101 4.350 -0.020 0.000 0.192 23 E C 1.717 178.428 176.600 0.186 0.000 0.991 23 E CA 1.110 57.588 56.400 0.129 0.000 0.799 23 E CB -0.347 29.435 29.700 0.136 0.000 0.748 23 E HN 0.513 nan 8.360 nan 0.000 0.449 24 Y N 1.768 122.124 120.300 0.093 0.000 2.128 24 Y HA -0.226 4.312 4.550 -0.019 0.000 0.284 24 Y C 2.287 178.256 175.900 0.115 0.000 1.154 24 Y CA 2.123 60.322 58.100 0.165 0.000 1.149 24 Y CB -0.210 38.439 38.460 0.314 0.000 0.976 24 Y HN -0.077 nan 8.280 nan 0.000 0.505 25 K N -1.174 119.220 120.400 -0.010 0.000 2.057 25 K HA -0.238 4.070 4.320 -0.020 0.000 0.207 25 K C 1.960 178.514 176.600 -0.077 0.000 1.049 25 K CA 1.772 57.988 56.287 -0.119 0.000 0.931 25 K CB -0.369 32.039 32.500 -0.153 0.000 0.714 25 K HN 0.406 nan 8.250 nan 0.000 0.440 26 H N -0.864 118.207 119.070 0.003 0.000 2.387 26 H HA -0.142 4.402 4.556 -0.020 0.000 0.299 26 H C 2.110 177.446 175.328 0.013 0.000 1.099 26 H CA 1.867 57.921 56.048 0.010 0.000 1.315 26 H CB -0.484 29.299 29.762 0.034 0.000 1.380 26 H HN 0.461 nan 8.280 nan 0.000 0.513 27 H N 0.015 119.104 119.070 0.031 0.000 2.403 27 H HA -0.053 4.492 4.556 -0.019 0.000 0.298 27 H C 1.929 177.186 175.328 -0.118 0.000 1.059 27 H CA 2.296 58.324 56.048 -0.034 0.000 1.363 27 H CB 0.310 30.061 29.762 -0.019 0.000 1.410 27 H HN 0.402 nan 8.280 nan 0.000 0.528 28 T N -4.187 110.200 114.554 -0.278 0.000 2.959 28 T HA 0.437 4.775 4.350 -0.020 0.000 0.254 28 T C 1.384 175.942 174.700 -0.236 0.000 1.003 28 T CA 0.420 62.300 62.100 -0.368 0.000 0.950 28 T CB 0.046 68.557 68.868 -0.595 0.000 1.090 28 T HN 0.514 nan 8.240 nan 0.000 0.503 29 A N 0.923 123.642 122.820 -0.167 0.000 2.945 29 A HA -0.134 4.174 4.320 -0.020 0.000 0.263 29 A C 0.251 177.791 177.584 -0.073 0.000 1.293 29 A CA 1.089 53.073 52.037 -0.089 0.000 0.944 29 A CB -2.708 16.258 19.000 -0.056 0.000 1.093 29 A HN 0.724 nan 8.150 nan 0.000 0.786 30 I N 1.184 121.676 120.570 -0.129 0.000 2.315 30 I HA 0.312 4.470 4.170 -0.020 0.000 0.291 30 I C 0.494 176.648 176.117 0.060 0.000 1.006 30 I CA -0.102 61.188 61.300 -0.016 0.000 1.265 30 I CB 1.635 39.626 38.000 -0.016 0.000 1.387 30 I HN 0.212 nan 8.210 nan 0.000 0.475 31 T N 7.679 122.299 114.554 0.110 0.000 2.767 31 T HA 0.317 4.655 4.350 -0.020 0.000 0.288 31 T C -2.354 172.467 174.700 0.201 0.000 0.963 31 T CA -1.244 60.931 62.100 0.124 0.000 1.019 31 T CB 1.104 70.015 68.868 0.071 0.000 0.923 31 T HN 0.264 nan 8.240 nan 0.000 0.468 32 P HA 0.233 nan 4.420 nan 0.000 0.268 32 P C -0.610 176.862 177.300 0.286 0.000 1.205 32 P CA -0.290 62.940 63.100 0.217 0.000 0.771 32 P CB 0.500 32.289 31.700 0.148 0.000 0.858 33 K N 2.937 123.608 120.400 0.451 0.000 2.471 33 K HA 0.503 4.811 4.320 -0.020 0.000 0.252 33 K C -1.581 175.080 176.600 0.101 0.000 0.938 33 K CA -0.922 55.464 56.287 0.165 0.000 0.796 33 K CB 0.939 33.466 32.500 0.046 0.000 1.161 33 K HN 0.239 nan 8.250 nan 0.000 0.425 34 L N 5.032 126.289 121.223 0.058 0.000 2.282 34 L HA 0.456 4.784 4.340 -0.020 0.000 0.288 34 L C -1.478 175.399 176.870 0.011 0.000 1.033 34 L CA -0.369 54.491 54.840 0.032 0.000 0.807 34 L CB 1.697 43.773 42.059 0.028 0.000 1.209 34 L HN 0.410 nan 8.230 nan 0.000 0.423 35 V N 5.504 125.419 119.914 0.001 0.000 2.357 35 V HA 0.759 4.868 4.120 -0.020 0.000 0.284 35 V C 0.249 176.346 176.094 0.004 0.000 1.018 35 V CA -0.384 61.914 62.300 -0.003 0.000 0.841 35 V CB 1.097 32.912 31.823 -0.013 0.000 0.991 35 V HN 0.970 nan 8.190 nan 0.000 0.437 36 A N 6.713 129.538 122.820 0.009 0.000 2.288 36 A HA 0.847 5.155 4.320 -0.020 0.000 0.320 36 A C -0.576 177.017 177.584 0.015 0.000 1.217 36 A CA -0.464 51.583 52.037 0.016 0.000 0.840 36 A CB 0.460 19.474 19.000 0.023 0.000 1.179 36 A HN 0.784 nan 8.150 nan 0.000 0.504 37 I N 2.922 123.504 120.570 0.019 0.000 2.354 37 I HA 0.425 4.583 4.170 -0.020 0.000 0.292 37 I C -0.423 175.706 176.117 0.019 0.000 0.989 37 I CA -0.330 60.979 61.300 0.015 0.000 1.188 37 I CB 1.570 39.579 38.000 0.015 0.000 1.342 37 I HN 0.666 nan 8.210 nan 0.000 0.457 38 I N 7.057 127.634 120.570 0.011 0.000 2.436 38 I HA 0.431 4.590 4.170 -0.020 0.000 0.289 38 I C -1.074 175.040 176.117 -0.005 0.000 1.010 38 I CA -0.593 60.713 61.300 0.009 0.000 1.098 38 I CB 1.565 39.571 38.000 0.010 0.000 1.266 38 I HN 0.191 nan 8.210 nan 0.000 0.434 39 V N 8.439 128.347 119.914 -0.009 0.000 2.328 39 V HA 0.819 4.927 4.120 -0.020 0.000 0.278 39 V C 0.744 176.825 176.094 -0.023 0.000 1.021 39 V CA 0.506 62.792 62.300 -0.023 0.000 0.838 39 V CB -0.074 31.730 31.823 -0.031 0.000 0.999 39 V HN 1.160 nan 8.190 nan 0.000 0.447 40 G N 4.916 113.699 108.800 -0.027 0.000 2.527 40 G HA2 -0.221 3.728 3.960 -0.020 0.000 0.227 40 G HA3 -0.221 3.728 3.960 -0.020 0.000 0.227 40 G C 0.261 175.151 174.900 -0.016 0.000 1.291 40 G CA 0.300 45.389 45.100 -0.019 0.000 0.904 40 G HN 0.567 nan 8.290 nan 0.000 0.577 41 N N 0.497 119.189 118.700 -0.013 0.000 2.143 41 N HA 0.092 4.821 4.740 -0.020 0.000 0.222 41 N C 0.014 175.508 175.510 -0.027 0.000 1.264 41 N CA 0.343 53.383 53.050 -0.018 0.000 0.897 41 N CB 0.689 39.169 38.487 -0.011 0.000 1.092 41 N HN 0.632 nan 8.380 nan 0.000 0.516 42 D N 1.837 122.220 120.400 -0.028 0.000 2.586 42 D HA -0.042 4.586 4.640 -0.020 0.000 0.234 42 D C -1.535 174.721 176.300 -0.073 0.000 1.132 42 D CA -0.838 53.136 54.000 -0.043 0.000 0.860 42 D CB 1.341 42.120 40.800 -0.035 0.000 1.159 42 D HN 0.075 nan 8.370 nan 0.000 0.490 43 P HA -0.068 nan 4.420 nan 0.000 0.217 43 P C 0.863 178.053 177.300 -0.183 0.000 1.151 43 P CA 1.270 64.304 63.100 -0.110 0.000 0.828 43 P CB 0.094 31.737 31.700 -0.096 0.000 0.788 44 A N -0.719 121.954 122.820 -0.246 0.000 1.972 44 A HA -0.141 4.168 4.320 -0.020 0.000 0.219 44 A C 2.308 179.503 177.584 -0.650 0.000 1.169 44 A CA 1.938 53.685 52.037 -0.484 0.000 0.635 44 A CB -1.445 17.303 19.000 -0.419 0.000 0.810 44 A HN 0.105 nan 8.150 nan 0.000 0.446 45 S N -0.207 115.322 115.700 -0.285 0.000 2.371 45 S HA -0.093 4.365 4.470 -0.020 0.000 0.224 45 S C 1.964 176.520 174.600 -0.073 0.000 1.029 45 S CA 1.184 59.321 58.200 -0.106 0.000 0.978 45 S CB -0.153 63.038 63.200 -0.016 0.000 0.833 45 S HN 0.553 nan 8.310 nan 0.000 0.466 46 K N 0.885 121.229 120.400 -0.094 0.000 2.097 46 K HA -0.035 4.273 4.320 -0.020 0.000 0.206 46 K C 2.161 178.730 176.600 -0.052 0.000 1.049 46 K CA 1.316 57.571 56.287 -0.054 0.000 0.933 46 K CB -0.729 31.739 32.500 -0.053 0.000 0.717 46 K HN 0.321 nan 8.250 nan 0.000 0.442 47 T N 0.898 115.376 114.554 -0.127 0.000 2.737 47 T HA -0.105 4.234 4.350 -0.020 0.000 0.265 47 T C 1.727 176.449 174.700 0.036 0.000 1.038 47 T CA 1.071 63.116 62.100 -0.090 0.000 1.144 47 T CB -0.295 68.466 68.868 -0.179 0.000 0.866 47 T HN 0.102 nan 8.240 nan 0.000 0.434 48 Y N 1.267 121.579 120.300 0.019 0.000 2.165 48 Y HA -0.079 4.459 4.550 -0.019 0.000 0.286 48 Y C 2.605 178.517 175.900 0.020 0.000 1.155 48 Y CA -0.353 57.761 58.100 0.025 0.000 1.164 48 Y CB -1.396 37.084 38.460 0.032 0.000 0.978 48 Y HN 0.037 nan 8.280 nan 0.000 0.513 49 V N -0.254 119.758 119.914 0.162 0.000 2.379 49 V HA -0.261 3.847 4.120 -0.020 0.000 0.245 49 V C 2.582 178.716 176.094 0.068 0.000 1.044 49 V CA 1.442 63.800 62.300 0.096 0.000 1.036 49 V CB -1.397 30.464 31.823 0.062 0.000 0.664 49 V HN 0.411 nan 8.190 nan 0.000 0.453 50 A N -0.091 122.762 122.820 0.055 0.000 1.892 50 A HA -0.257 4.051 4.320 -0.020 0.000 0.218 50 A C 2.480 180.093 177.584 0.049 0.000 1.188 50 A CA 2.507 54.568 52.037 0.040 0.000 0.631 50 A CB -0.815 18.200 19.000 0.025 0.000 0.822 50 A HN 0.517 nan 8.150 nan 0.000 0.447 51 S N -0.400 115.345 115.700 0.075 0.000 2.399 51 S HA -0.147 4.311 4.470 -0.020 0.000 0.231 51 S C 1.903 176.535 174.600 0.053 0.000 1.022 51 S CA 1.648 59.891 58.200 0.071 0.000 0.983 51 S CB -0.204 63.058 63.200 0.104 0.000 0.803 51 S HN 0.653 nan 8.310 nan 0.000 0.480 52 K N 1.067 121.501 120.400 0.057 0.000 2.062 52 K HA -0.039 4.270 4.320 -0.020 0.000 0.205 52 K C 2.162 178.777 176.600 0.025 0.000 1.051 52 K CA 1.132 57.442 56.287 0.038 0.000 0.941 52 K CB -0.104 32.420 32.500 0.041 0.000 0.719 52 K HN 0.408 nan 8.250 nan 0.000 0.440 53 E N 0.950 121.166 120.200 0.026 0.000 2.106 53 E HA -0.197 4.141 4.350 -0.020 0.000 0.192 53 E C 1.998 178.605 176.600 0.011 0.000 0.984 53 E CA 0.974 57.384 56.400 0.017 0.000 0.806 53 E CB 0.042 29.752 29.700 0.016 0.000 0.750 53 E HN 0.194 nan 8.360 nan 0.000 0.458 54 K N 0.954 121.363 120.400 0.015 0.000 2.032 54 K HA -0.172 4.137 4.320 -0.020 0.000 0.209 54 K C 2.154 178.757 176.600 0.005 0.000 1.048 54 K CA 1.290 57.584 56.287 0.011 0.000 0.927 54 K CB -0.116 32.394 32.500 0.016 0.000 0.712 54 K HN 0.083 nan 8.250 nan 0.000 0.441 55 A N 0.789 123.614 122.820 0.008 0.000 1.902 55 A HA -0.177 4.132 4.320 -0.020 0.000 0.217 55 A C 2.449 180.024 177.584 -0.015 0.000 1.181 55 A CA 1.671 53.708 52.037 0.000 0.000 0.623 55 A CB -1.079 17.926 19.000 0.009 0.000 0.818 55 A HN 0.579 nan 8.150 nan 0.000 0.443 56 C N -0.947 118.346 119.300 -0.012 0.000 2.393 56 C HA -0.092 4.356 4.460 -0.020 0.000 0.276 56 C C 3.329 178.301 174.990 -0.029 0.000 1.215 56 C CA 1.089 60.094 59.018 -0.022 0.000 1.743 56 C CB -1.462 26.273 27.740 -0.008 0.000 2.044 56 C HN 0.714 nan 8.230 nan 0.000 0.464 57 A N -0.251 122.558 122.820 -0.018 0.000 1.940 57 A HA -0.284 4.024 4.320 -0.020 0.000 0.219 57 A C 2.034 179.602 177.584 -0.028 0.000 1.176 57 A CA 1.941 53.967 52.037 -0.019 0.000 0.631 57 A CB -0.718 18.276 19.000 -0.010 0.000 0.814 57 A HN 0.789 nan 8.150 nan 0.000 0.446 58 Q N -0.711 119.073 119.800 -0.027 0.000 2.234 58 Q HA -0.105 4.224 4.340 -0.020 0.000 0.206 58 Q C 1.693 177.662 176.000 -0.052 0.000 0.980 58 Q CA 1.809 57.593 55.803 -0.031 0.000 0.869 58 Q CB -0.264 28.461 28.738 -0.022 0.000 0.912 58 Q HN 0.793 nan 8.270 nan 0.000 0.436 59 V N -5.172 114.699 119.914 -0.073 0.000 3.427 59 V HA 0.506 4.615 4.120 -0.020 0.000 0.305 59 V C 0.894 176.909 176.094 -0.131 0.000 1.412 59 V CA 0.351 62.581 62.300 -0.118 0.000 1.086 59 V CB 0.202 31.928 31.823 -0.163 0.000 0.964 59 V HN 0.304 nan 8.190 nan 0.000 0.439 60 G N 1.115 109.861 108.800 -0.089 0.000 2.143 60 G HA2 -0.236 3.712 3.960 -0.020 0.000 0.248 60 G HA3 -0.236 3.712 3.960 -0.020 0.000 0.248 60 G C -0.074 174.785 174.900 -0.068 0.000 0.991 60 G CA 0.424 45.476 45.100 -0.079 0.000 0.689 60 G HN 0.614 nan 8.290 nan 0.000 0.522 61 I N 1.119 121.652 120.570 -0.062 0.000 2.396 61 I HA 0.255 4.414 4.170 -0.020 0.000 0.292 61 I C -0.039 176.078 176.117 -0.001 0.000 0.999 61 I CA -0.835 60.449 61.300 -0.027 0.000 1.310 61 I CB 0.869 38.847 38.000 -0.036 0.000 1.404 61 I HN -0.053 nan 8.210 nan 0.000 0.496 62 D N 4.412 124.827 120.400 0.025 0.000 2.372 62 D HA 0.283 4.911 4.640 -0.020 0.000 0.243 62 D C -0.204 176.110 176.300 0.024 0.000 1.121 62 D CA 0.303 54.319 54.000 0.025 0.000 0.898 62 D CB 1.261 42.083 40.800 0.037 0.000 1.202 62 D HN 0.569 nan 8.370 nan 0.000 0.428 63 S N 0.857 116.565 115.700 0.014 0.000 2.564 63 S HA 0.592 5.050 4.470 -0.020 0.000 0.274 63 S C -0.978 173.626 174.600 0.007 0.000 1.124 63 S CA -1.001 57.206 58.200 0.012 0.000 0.869 63 S CB 2.729 65.935 63.200 0.011 0.000 1.105 63 S HN 0.451 nan 8.310 nan 0.000 0.472 64 Q N 1.343 121.146 119.800 0.005 0.000 2.289 64 Q HA 0.595 4.923 4.340 -0.020 0.000 0.270 64 Q C -2.113 173.889 176.000 0.003 0.000 1.038 64 Q CA -0.766 55.037 55.803 0.001 0.000 0.812 64 Q CB 2.180 30.915 28.738 -0.004 0.000 1.300 64 Q HN 0.708 nan 8.270 nan 0.000 0.427 65 V N 5.468 125.384 119.914 0.004 0.000 2.398 65 V HA 0.463 4.571 4.120 -0.020 0.000 0.286 65 V C -0.116 175.979 176.094 0.002 0.000 1.026 65 V CA -0.510 61.793 62.300 0.006 0.000 0.868 65 V CB 1.480 33.308 31.823 0.008 0.000 0.982 65 V HN 0.709 nan 8.190 nan 0.000 0.443 66 I N 4.168 124.739 120.570 0.001 0.000 2.328 66 I HA 0.315 4.473 4.170 -0.020 0.000 0.287 66 I C 0.133 176.248 176.117 -0.004 0.000 1.012 66 I CA -0.052 61.247 61.300 -0.002 0.000 1.195 66 I CB 1.498 39.496 38.000 -0.002 0.000 1.350 66 I HN 0.542 nan 8.210 nan 0.000 0.464 67 T N 7.502 122.052 114.554 -0.007 0.000 2.733 67 T HA 0.550 4.888 4.350 -0.020 0.000 0.294 67 T C -0.054 174.632 174.700 -0.024 0.000 0.956 67 T CA -0.411 61.682 62.100 -0.013 0.000 0.987 67 T CB 0.771 69.632 68.868 -0.012 0.000 0.920 67 T HN 0.284 nan 8.240 nan 0.000 0.470 68 L N 5.307 126.510 121.223 -0.033 0.000 2.331 68 L HA 0.512 4.841 4.340 -0.020 0.000 0.275 68 L C -2.047 174.766 176.870 -0.094 0.000 1.022 68 L CA -2.791 52.015 54.840 -0.057 0.000 0.812 68 L CB 1.707 43.739 42.059 -0.045 0.000 1.257 68 L HN 0.325 nan 8.230 nan 0.000 0.435 69 P HA -0.018 nan 4.420 nan 0.000 0.269 69 P C 0.202 177.371 177.300 -0.219 0.000 1.215 69 P CA -0.126 62.814 63.100 -0.267 0.000 0.780 69 P CB 0.834 32.175 31.700 -0.598 0.000 0.898 70 E N 1.323 121.463 120.200 -0.100 0.000 2.160 70 E HA -0.217 4.122 4.350 -0.020 0.000 0.195 70 E C 1.563 178.256 176.600 0.156 0.000 0.991 70 E CA 1.248 57.666 56.400 0.031 0.000 0.810 70 E CB -0.290 29.454 29.700 0.074 0.000 0.742 70 E HN 0.628 nan 8.360 nan 0.000 0.466 71 H N -0.947 118.192 119.070 0.115 0.000 2.563 71 H HA 0.081 4.625 4.556 -0.019 0.000 0.272 71 H C 0.064 175.442 175.328 0.082 0.000 1.005 71 H CA 0.372 56.444 56.048 0.042 0.000 1.171 71 H CB -0.438 29.311 29.762 -0.022 0.000 1.351 71 H HN -0.202 nan 8.280 nan 0.000 0.602 72 T N 3.187 117.776 114.554 0.059 0.000 2.905 72 T HA 0.030 4.369 4.350 -0.020 0.000 0.299 72 T C 0.828 175.679 174.700 0.252 0.000 1.024 72 T CA 0.755 62.919 62.100 0.107 0.000 1.151 72 T CB 0.971 69.848 68.868 0.016 0.000 0.987 72 T HN 0.564 nan 8.240 nan 0.000 0.535 73 T N 0.380 115.040 114.554 0.177 0.000 2.849 73 T HA 0.265 4.603 4.350 -0.020 0.000 0.284 73 T C 1.310 176.094 174.700 0.140 0.000 1.004 73 T CA -0.887 61.329 62.100 0.193 0.000 1.021 73 T CB 1.096 70.031 68.868 0.112 0.000 1.013 73 T HN 0.681 nan 8.240 nan 0.000 0.527 74 E N 0.552 120.831 120.200 0.130 0.000 2.085 74 E HA -0.162 4.176 4.350 -0.020 0.000 0.194 74 E C 2.137 178.774 176.600 0.061 0.000 0.994 74 E CA 1.448 57.892 56.400 0.074 0.000 0.801 74 E CB -0.315 29.422 29.700 0.062 0.000 0.743 74 E HN 0.700 nan 8.360 nan 0.000 0.453 75 S N 0.622 116.360 115.700 0.062 0.000 2.370 75 S HA -0.189 4.269 4.470 -0.020 0.000 0.226 75 S C 1.718 176.346 174.600 0.046 0.000 1.033 75 S CA 1.447 59.676 58.200 0.050 0.000 1.011 75 S CB -0.260 62.967 63.200 0.045 0.000 0.852 75 S HN 0.347 nan 8.310 nan 0.000 0.457 76 E N 0.536 120.768 120.200 0.052 0.000 2.077 76 E HA -0.123 4.215 4.350 -0.020 0.000 0.193 76 E C 2.060 178.682 176.600 0.037 0.000 0.989 76 E CA 0.847 57.275 56.400 0.046 0.000 0.800 76 E CB -0.212 29.521 29.700 0.055 0.000 0.746 76 E HN 0.254 nan 8.360 nan 0.000 0.452 77 L N 0.692 121.938 121.223 0.040 0.000 2.093 77 L HA -0.134 4.194 4.340 -0.020 0.000 0.208 77 L C 1.938 178.826 176.870 0.031 0.000 1.085 77 L CA 1.382 56.240 54.840 0.030 0.000 0.755 77 L CB -0.286 41.790 42.059 0.028 0.000 0.904 77 L HN 0.072 nan 8.230 nan 0.000 0.435 78 L N -0.172 121.073 121.223 0.036 0.000 2.083 78 L HA -0.188 4.140 4.340 -0.020 0.000 0.209 78 L C 2.566 179.453 176.870 0.028 0.000 1.083 78 L CA 1.760 56.622 54.840 0.037 0.000 0.752 78 L CB -0.927 41.158 42.059 0.043 0.000 0.899 78 L HN 0.454 nan 8.230 nan 0.000 0.433 79 E N -0.461 119.756 120.200 0.027 0.000 2.058 79 E HA -0.284 4.054 4.350 -0.020 0.000 0.194 79 E C 2.217 178.826 176.600 0.016 0.000 0.997 79 E CA 1.485 57.897 56.400 0.021 0.000 0.801 79 E CB -0.192 29.522 29.700 0.023 0.000 0.746 79 E HN 0.303 nan 8.360 nan 0.000 0.450 80 L N 0.853 122.086 121.223 0.016 0.000 2.046 80 L HA -0.139 4.190 4.340 -0.020 0.000 0.208 80 L C 2.109 178.983 176.870 0.008 0.000 1.077 80 L CA 1.615 56.461 54.840 0.011 0.000 0.747 80 L CB -0.345 41.720 42.059 0.010 0.000 0.896 80 L HN 0.255 nan 8.230 nan 0.000 0.432 81 I N -0.196 120.382 120.570 0.013 0.000 2.286 81 I HA -0.287 3.871 4.170 -0.020 0.000 0.248 81 I C 2.189 178.309 176.117 0.005 0.000 1.115 81 I CA 1.659 62.966 61.300 0.012 0.000 1.392 81 I CB -0.460 37.554 38.000 0.022 0.000 1.065 81 I HN 0.419 nan 8.210 nan 0.000 0.418 82 D N 0.534 120.938 120.400 0.007 0.000 2.123 82 D HA -0.247 4.381 4.640 -0.020 0.000 0.196 82 D C 2.192 178.490 176.300 -0.004 0.000 0.992 82 D CA 1.567 55.568 54.000 0.002 0.000 0.833 82 D CB 0.065 40.869 40.800 0.006 0.000 0.954 82 D HN 0.339 nan 8.370 nan 0.000 0.455 83 Q N -0.458 119.341 119.800 -0.002 0.000 2.079 83 Q HA -0.084 4.245 4.340 -0.020 0.000 0.200 83 Q C 2.513 178.505 176.000 -0.014 0.000 0.974 83 Q CA 0.981 56.780 55.803 -0.007 0.000 0.840 83 Q CB -0.081 28.654 28.738 -0.004 0.000 0.898 83 Q HN 0.409 nan 8.270 nan 0.000 0.430 84 L N 0.779 121.994 121.223 -0.014 0.000 2.083 84 L HA -0.200 4.128 4.340 -0.020 0.000 0.209 84 L C 1.954 178.808 176.870 -0.027 0.000 1.083 84 L CA 0.692 55.519 54.840 -0.023 0.000 0.752 84 L CB -0.519 41.530 42.059 -0.018 0.000 0.899 84 L HN 0.256 nan 8.230 nan 0.000 0.433 85 N N 0.226 118.914 118.700 -0.020 0.000 2.223 85 N HA -0.143 4.585 4.740 -0.020 0.000 0.185 85 N C 1.230 176.725 175.510 -0.024 0.000 1.016 85 N CA 1.044 54.080 53.050 -0.024 0.000 0.863 85 N CB -0.268 38.205 38.487 -0.023 0.000 0.983 85 N HN 0.371 nan 8.380 nan 0.000 0.429 86 N N 0.613 119.300 118.700 -0.021 0.000 2.230 86 N HA -0.033 4.695 4.740 -0.020 0.000 0.202 86 N C -0.615 174.882 175.510 -0.022 0.000 1.119 86 N CA 0.095 53.134 53.050 -0.018 0.000 0.851 86 N CB 0.440 38.919 38.487 -0.013 0.000 0.990 86 N HN 0.155 nan 8.380 nan 0.000 0.497 87 D N 0.617 120.997 120.400 -0.032 0.000 2.412 87 D HA 0.090 4.718 4.640 -0.020 0.000 0.224 87 D C 1.063 177.326 176.300 -0.062 0.000 1.093 87 D CA -0.283 53.692 54.000 -0.042 0.000 0.850 87 D CB 0.963 41.735 40.800 -0.047 0.000 1.046 87 D HN 0.041 nan 8.370 nan 0.000 0.507 88 S N 1.675 117.349 115.700 -0.045 0.000 2.507 88 S HA -0.157 4.301 4.470 -0.020 0.000 0.235 88 S C 1.645 176.188 174.600 -0.096 0.000 0.988 88 S CA 0.885 59.062 58.200 -0.037 0.000 0.944 88 S CB -0.267 62.936 63.200 0.004 0.000 0.762 88 S HN 0.357 nan 8.310 nan 0.000 0.526 89 S N 0.237 115.861 115.700 -0.125 0.000 2.562 89 S HA 0.218 4.676 4.470 -0.020 0.000 0.221 89 S C 0.357 174.714 174.600 -0.406 0.000 0.975 89 S CA -0.298 57.788 58.200 -0.189 0.000 0.918 89 S CB -0.329 62.817 63.200 -0.089 0.000 0.772 89 S HN 0.300 nan 8.310 nan 0.000 0.531 90 V N 2.966 122.650 119.914 -0.383 0.000 2.384 90 V HA 0.398 4.506 4.120 -0.020 0.000 0.287 90 V C 0.461 176.318 176.094 -0.395 0.000 1.020 90 V CA -0.763 61.330 62.300 -0.345 0.000 0.850 90 V CB 1.207 32.941 31.823 -0.147 0.000 0.987 90 V HN 0.426 nan 8.190 nan 0.000 0.436 91 H N 3.013 122.089 119.070 0.011 0.000 2.557 91 H HA 0.477 5.021 4.556 -0.019 0.000 0.281 91 H C 0.723 176.047 175.328 -0.007 0.000 0.990 91 H CA 0.891 56.942 56.048 0.006 0.000 1.278 91 H CB 1.048 30.821 29.762 0.020 0.000 1.451 91 H HN 0.627 nan 8.280 nan 0.000 0.516 92 A N 1.436 124.302 122.820 0.076 0.000 2.374 92 A HA 0.610 4.918 4.320 -0.020 0.000 0.305 92 A C -0.777 176.812 177.584 0.009 0.000 1.053 92 A CA -0.503 51.558 52.037 0.039 0.000 0.726 92 A CB 1.244 20.273 19.000 0.048 0.000 1.229 92 A HN 0.135 nan 8.150 nan 0.000 0.431 93 I N 2.455 123.024 120.570 -0.002 0.000 2.436 93 I HA 0.419 4.578 4.170 -0.020 0.000 0.289 93 I C -1.163 174.952 176.117 -0.004 0.000 1.010 93 I CA -0.744 60.555 61.300 -0.002 0.000 1.098 93 I CB 1.877 39.877 38.000 0.001 0.000 1.266 93 I HN 0.497 nan 8.210 nan 0.000 0.434 94 L N 7.762 128.986 121.223 0.001 0.000 2.362 94 L HA 0.602 4.930 4.340 -0.020 0.000 0.275 94 L C -0.810 176.077 176.870 0.028 0.000 0.998 94 L CA -0.595 54.247 54.840 0.002 0.000 0.820 94 L CB 1.980 44.039 42.059 -0.001 0.000 1.270 94 L HN 0.262 nan 8.230 nan 0.000 0.415 95 V N 4.300 124.245 119.914 0.052 0.000 2.357 95 V HA 0.399 4.507 4.120 -0.020 0.000 0.284 95 V C -0.144 176.001 176.094 0.084 0.000 1.018 95 V CA -0.751 61.587 62.300 0.063 0.000 0.841 95 V CB 1.407 33.273 31.823 0.070 0.000 0.991 95 V HN 0.799 nan 8.190 nan 0.000 0.437 96 Q N 4.628 124.471 119.800 0.072 0.000 2.297 96 Q HA 0.414 4.742 4.340 -0.020 0.000 0.267 96 Q C -0.978 175.077 176.000 0.091 0.000 1.006 96 Q CA 0.401 56.260 55.803 0.093 0.000 0.896 96 Q CB 0.768 29.558 28.738 0.086 0.000 1.186 96 Q HN 0.676 nan 8.270 nan 0.000 0.392 97 L N 6.416 127.709 121.223 0.115 0.000 2.360 97 L HA 0.649 4.977 4.340 -0.020 0.000 0.271 97 L C -1.851 175.077 176.870 0.098 0.000 1.057 97 L CA -2.238 52.655 54.840 0.089 0.000 0.803 97 L CB 1.334 43.444 42.059 0.085 0.000 1.207 97 L HN 0.696 nan 8.230 nan 0.000 0.445 98 P HA 0.348 nan 4.420 nan 0.000 0.281 98 P C -0.981 176.321 177.300 0.003 0.000 1.249 98 P CA -0.518 62.597 63.100 0.025 0.000 0.810 98 P CB 1.347 33.056 31.700 0.014 0.000 1.008 99 L N 2.642 123.854 121.223 -0.019 0.000 2.416 99 L HA 0.422 4.750 4.340 -0.020 0.000 0.262 99 L C -1.798 175.013 176.870 -0.097 0.000 1.093 99 L CA -2.132 52.674 54.840 -0.057 0.000 0.801 99 L CB -0.007 42.014 42.059 -0.064 0.000 1.191 99 L HN 0.284 nan 8.230 nan 0.000 0.459 100 P HA -0.023 nan 4.420 nan 0.000 0.269 100 P C 0.066 177.224 177.300 -0.236 0.000 1.211 100 P CA -0.082 62.888 63.100 -0.217 0.000 0.781 100 P CB 0.553 32.018 31.700 -0.392 0.000 0.877 101 A N 1.958 124.721 122.820 -0.095 0.000 1.978 101 A HA -0.223 4.085 4.320 -0.020 0.000 0.220 101 A C 1.683 179.261 177.584 -0.010 0.000 1.170 101 A CA 1.646 53.670 52.037 -0.021 0.000 0.636 101 A CB -1.471 17.560 19.000 0.053 0.000 0.810 101 A HN 0.799 nan 8.150 nan 0.000 0.448 102 H N -1.683 117.396 119.070 0.015 0.000 2.547 102 H HA 0.359 4.904 4.556 -0.019 0.000 0.266 102 H C 0.020 175.358 175.328 0.016 0.000 0.988 102 H CA 0.086 56.144 56.048 0.016 0.000 1.147 102 H CB -0.465 29.310 29.762 0.022 0.000 1.365 102 H HN 0.415 nan 8.280 nan 0.000 0.589 103 I N 1.962 122.430 120.570 -0.171 0.000 2.465 103 I HA 0.107 4.265 4.170 -0.020 0.000 0.291 103 I C -0.047 176.036 176.117 -0.055 0.000 1.014 103 I CA -0.821 60.419 61.300 -0.100 0.000 1.093 103 I CB 2.019 39.922 38.000 -0.161 0.000 1.267 103 I HN 0.061 nan 8.210 nan 0.000 0.431 104 N N 6.469 125.157 118.700 -0.019 0.000 2.420 104 N HA 0.071 4.799 4.740 -0.020 0.000 0.249 104 N C 0.985 176.489 175.510 -0.011 0.000 1.033 104 N CA -0.222 52.818 53.050 -0.017 0.000 0.944 104 N CB 1.294 39.776 38.487 -0.009 0.000 1.113 104 N HN 0.714 nan 8.380 nan 0.000 0.502 105 K N 3.875 124.265 120.400 -0.017 0.000 2.152 105 K HA -0.140 4.168 4.320 -0.020 0.000 0.206 105 K C 0.695 177.301 176.600 0.009 0.000 1.048 105 K CA 1.238 57.523 56.287 -0.003 0.000 0.933 105 K CB 0.050 32.542 32.500 -0.012 0.000 0.721 105 K HN 0.375 nan 8.250 nan 0.000 0.447 106 N N 1.186 119.880 118.700 -0.011 0.000 2.188 106 N HA -0.105 4.624 4.740 -0.020 0.000 0.184 106 N C 1.277 176.796 175.510 0.014 0.000 1.018 106 N CA 1.239 54.280 53.050 -0.015 0.000 0.858 106 N CB -0.447 38.010 38.487 -0.051 0.000 0.989 106 N HN 0.342 nan 8.380 nan 0.000 0.426 107 N N 0.885 119.596 118.700 0.018 0.000 2.166 107 N HA -0.068 4.660 4.740 -0.020 0.000 0.186 107 N C 1.910 177.478 175.510 0.095 0.000 1.019 107 N CA 0.486 53.571 53.050 0.057 0.000 0.856 107 N CB -0.504 38.006 38.487 0.038 0.000 0.993 107 N HN 0.040 nan 8.380 nan 0.000 0.426 108 V N 1.458 121.413 119.914 0.068 0.000 2.270 108 V HA -0.137 3.971 4.120 -0.020 0.000 0.245 108 V C 2.228 178.379 176.094 0.095 0.000 1.043 108 V CA 1.157 63.499 62.300 0.070 0.000 1.014 108 V CB -0.412 31.441 31.823 0.050 0.000 0.645 108 V HN 0.184 nan 8.190 nan 0.000 0.447 109 I N -1.041 119.591 120.570 0.103 0.000 2.208 109 I HA -0.297 3.861 4.170 -0.020 0.000 0.245 109 I C 2.409 178.607 176.117 0.135 0.000 1.097 109 I CA 1.901 63.280 61.300 0.133 0.000 1.363 109 I CB -0.425 37.661 38.000 0.143 0.000 1.051 109 I HN 0.337 nan 8.210 nan 0.000 0.413 110 Y N 1.485 121.738 120.300 -0.077 0.000 2.333 110 Y HA -0.263 4.275 4.550 -0.020 0.000 0.290 110 Y C 2.761 178.716 175.900 0.092 0.000 1.144 110 Y CA 1.364 59.359 58.100 -0.176 0.000 1.228 110 Y CB -0.245 38.113 38.460 -0.169 0.000 0.985 110 Y HN 0.268 nan 8.280 nan 0.000 0.542 111 S N -0.525 115.227 115.700 0.086 0.000 2.489 111 S HA 0.003 4.461 4.470 -0.020 0.000 0.228 111 S C 0.692 175.307 174.600 0.025 0.000 0.995 111 S CA 0.082 58.301 58.200 0.032 0.000 0.934 111 S CB -0.946 62.290 63.200 0.060 0.000 0.771 111 S HN 0.278 nan 8.310 nan 0.000 0.522 112 I N 2.504 123.125 120.570 0.084 0.000 2.556 112 I HA 0.128 4.286 4.170 -0.020 0.000 0.284 112 I C 0.490 176.601 176.117 -0.009 0.000 1.114 112 I CA -0.410 60.925 61.300 0.059 0.000 1.418 112 I CB 0.526 38.579 38.000 0.089 0.000 1.394 112 I HN 0.045 nan 8.210 nan 0.000 0.552 113 K N 7.524 127.883 120.400 -0.069 0.000 2.511 113 K HA -0.023 4.286 4.320 -0.020 0.000 0.280 113 K C -1.576 174.895 176.600 -0.215 0.000 1.008 113 K CA -0.852 55.347 56.287 -0.146 0.000 1.050 113 K CB 0.388 32.833 32.500 -0.092 0.000 0.889 113 K HN 0.312 nan 8.250 nan 0.000 0.484 114 P HA -0.162 nan 4.420 nan 0.000 0.218 114 P C 0.191 177.389 177.300 -0.170 0.000 1.148 114 P CA 1.205 64.071 63.100 -0.390 0.000 0.822 114 P CB 0.297 31.729 31.700 -0.446 0.000 0.784 115 E N -0.726 119.395 120.200 -0.131 0.000 2.409 115 E HA -0.096 4.243 4.350 -0.020 0.000 0.198 115 E C 1.292 177.863 176.600 -0.047 0.000 1.024 115 E CA 0.943 57.297 56.400 -0.075 0.000 0.861 115 E CB -0.415 29.250 29.700 -0.058 0.000 0.788 115 E HN 0.317 nan 8.360 nan 0.000 0.521 116 K N 0.259 120.630 120.400 -0.049 0.000 2.374 116 K HA 0.044 4.352 4.320 -0.020 0.000 0.202 116 K C -0.079 176.507 176.600 -0.023 0.000 1.040 116 K CA 0.018 56.292 56.287 -0.021 0.000 1.085 116 K CB 0.579 33.069 32.500 -0.017 0.000 0.873 116 K HN -0.016 nan 8.250 nan 0.000 0.539 117 D N 1.845 122.224 120.400 -0.036 0.000 2.508 117 D HA -0.019 4.609 4.640 -0.020 0.000 0.224 117 D C 0.850 177.117 176.300 -0.055 0.000 1.171 117 D CA -0.062 53.925 54.000 -0.020 0.000 1.006 117 D CB 0.679 41.491 40.800 0.021 0.000 1.073 117 D HN -0.215 nan 8.370 nan 0.000 0.513 118 V N 3.079 122.953 119.914 -0.065 0.000 2.759 118 V HA -0.125 3.983 4.120 -0.020 0.000 0.256 118 V C 1.231 177.230 176.094 -0.158 0.000 1.080 118 V CA 1.493 63.746 62.300 -0.078 0.000 1.101 118 V CB -0.138 31.658 31.823 -0.045 0.000 0.698 118 V HN 0.474 nan 8.190 nan 0.000 0.477 119 D N 0.358 120.588 120.400 -0.283 0.000 2.317 119 D HA 0.090 4.718 4.640 -0.020 0.000 0.211 119 D C 1.719 177.650 176.300 -0.615 0.000 0.966 119 D CA 1.106 54.732 54.000 -0.624 0.000 0.876 119 D CB 0.142 40.223 40.800 -1.198 0.000 0.927 119 D HN 0.601 nan 8.370 nan 0.000 0.519 120 G N 0.540 109.182 108.800 -0.264 0.000 2.160 120 G HA2 -0.296 3.653 3.960 -0.020 0.000 0.251 120 G HA3 -0.296 3.653 3.960 -0.020 0.000 0.251 120 G C 0.565 175.559 174.900 0.157 0.000 1.008 120 G CA 0.090 45.159 45.100 -0.052 0.000 0.724 120 G HN 0.244 nan 8.290 nan 0.000 0.514 121 F N 0.074 120.070 119.950 0.077 0.000 2.746 121 F HA 0.302 4.817 4.527 -0.020 0.000 0.297 121 F C 1.567 177.429 175.800 0.103 0.000 1.113 121 F CA -0.919 57.123 58.000 0.071 0.000 1.367 121 F CB -0.364 38.666 39.000 0.051 0.000 1.111 121 F HN 0.356 nan 8.300 nan 0.000 0.590 122 H N 3.372 122.569 119.070 0.212 0.000 2.928 122 H HA 0.029 4.573 4.556 -0.020 0.000 0.338 122 H C -1.626 173.796 175.328 0.156 0.000 1.047 122 H CA -1.172 54.975 56.048 0.165 0.000 1.435 122 H CB 1.481 31.299 29.762 0.093 0.000 1.428 122 H HN -0.106 nan 8.280 nan 0.000 0.590 123 P HA -0.151 nan 4.420 nan 0.000 0.217 123 P C 1.395 178.861 177.300 0.276 0.000 1.151 123 P CA 1.701 64.900 63.100 0.165 0.000 0.849 123 P CB 0.140 31.894 31.700 0.089 0.000 0.787 124 T N -0.866 113.993 114.554 0.508 0.000 2.788 124 T HA -0.104 4.234 4.350 -0.020 0.000 0.268 124 T C 1.652 176.443 174.700 0.153 0.000 1.044 124 T CA 1.252 63.509 62.100 0.262 0.000 1.139 124 T CB -0.705 68.252 68.868 0.148 0.000 0.867 124 T HN 0.149 nan 8.240 nan 0.000 0.454 125 N N 0.860 119.659 118.700 0.166 0.000 2.142 125 N HA -0.039 4.689 4.740 -0.020 0.000 0.186 125 N C 2.012 177.586 175.510 0.106 0.000 1.023 125 N CA 0.730 53.842 53.050 0.103 0.000 0.852 125 N CB -0.570 37.974 38.487 0.094 0.000 0.998 125 N HN 0.204 nan 8.380 nan 0.000 0.424 126 V N 1.011 121.007 119.914 0.136 0.000 2.287 126 V HA -0.182 3.926 4.120 -0.020 0.000 0.248 126 V C 2.443 178.585 176.094 0.079 0.000 1.053 126 V CA 2.130 64.494 62.300 0.106 0.000 1.027 126 V CB -1.204 30.681 31.823 0.104 0.000 0.646 126 V HN 0.344 nan 8.190 nan 0.000 0.447 127 G N -0.568 108.283 108.800 0.085 0.000 2.402 127 G HA2 -0.209 3.739 3.960 -0.020 0.000 0.216 127 G HA3 -0.209 3.739 3.960 -0.020 0.000 0.216 127 G C 1.745 176.676 174.900 0.052 0.000 1.162 127 G CA 0.542 45.681 45.100 0.065 0.000 0.777 127 G HN 0.417 nan 8.290 nan 0.000 0.539 128 R N -0.408 120.125 120.500 0.054 0.000 2.120 128 R HA 0.082 4.411 4.340 -0.020 0.000 0.234 128 R C 2.511 178.830 176.300 0.031 0.000 1.123 128 R CA 0.805 56.927 56.100 0.036 0.000 0.975 128 R CB -0.424 29.893 30.300 0.028 0.000 0.866 128 R HN 0.385 nan 8.270 nan 0.000 0.446 129 L N 0.980 122.226 121.223 0.038 0.000 1.989 129 L HA -0.301 4.027 4.340 -0.020 0.000 0.211 129 L C 2.688 179.576 176.870 0.029 0.000 1.071 129 L CA 1.798 56.658 54.840 0.033 0.000 0.749 129 L CB -0.288 41.796 42.059 0.042 0.000 0.890 129 L HN 0.233 nan 8.230 nan 0.000 0.431 130 Q N -0.205 119.615 119.800 0.033 0.000 2.050 130 Q HA -0.206 4.122 4.340 -0.020 0.000 0.202 130 Q C 1.978 177.992 176.000 0.024 0.000 0.980 130 Q CA 1.722 57.542 55.803 0.028 0.000 0.840 130 Q CB -0.212 28.544 28.738 0.030 0.000 0.898 130 Q HN 0.614 nan 8.270 nan 0.000 0.424 131 L N 0.716 121.954 121.223 0.025 0.000 2.675 131 L HA 0.121 4.449 4.340 -0.020 0.000 0.239 131 L C 0.250 177.130 176.870 0.017 0.000 1.151 131 L CA 0.018 54.870 54.840 0.021 0.000 0.905 131 L CB -0.211 41.861 42.059 0.023 0.000 1.057 131 L HN 0.241 nan 8.230 nan 0.000 0.435 132 R N 1.432 121.941 120.500 0.016 0.000 3.127 132 R HA -0.201 4.127 4.340 -0.020 0.000 0.247 132 R C -0.405 175.900 176.300 0.009 0.000 0.896 132 R CA 0.430 56.537 56.100 0.012 0.000 0.624 132 R CB -1.215 29.091 30.300 0.011 0.000 1.154 132 R HN 0.313 nan 8.270 nan 0.000 0.474 133 D N 0.314 120.719 120.400 0.009 0.000 2.340 133 D HA 0.162 4.790 4.640 -0.020 0.000 0.240 133 D C 0.734 177.034 176.300 0.000 0.000 1.001 133 D CA -0.609 53.394 54.000 0.005 0.000 0.888 133 D CB 1.099 41.904 40.800 0.009 0.000 1.310 133 D HN 0.193 nan 8.370 nan 0.000 0.474 134 K N 1.684 122.080 120.400 -0.006 0.000 2.353 134 K HA 0.110 4.418 4.320 -0.020 0.000 0.195 134 K C 0.773 177.362 176.600 -0.019 0.000 1.031 134 K CA 0.068 56.347 56.287 -0.012 0.000 1.079 134 K CB 0.404 32.895 32.500 -0.014 0.000 0.857 134 K HN 0.165 nan 8.250 nan 0.000 0.535 135 K N 1.160 121.548 120.400 -0.019 0.000 2.505 135 K HA 0.054 4.363 4.320 -0.020 0.000 0.192 135 K C 0.370 176.955 176.600 -0.024 0.000 1.025 135 K CA -0.107 56.164 56.287 -0.027 0.000 1.086 135 K CB 0.004 32.488 32.500 -0.028 0.000 0.840 135 K HN 0.196 nan 8.250 nan 0.000 0.514 136 C N 1.620 120.913 119.300 -0.013 0.000 2.576 136 C HA 0.250 4.698 4.460 -0.020 0.000 0.401 136 C C 0.214 175.199 174.990 -0.009 0.000 1.314 136 C CA -1.014 58.002 59.018 -0.003 0.000 1.855 136 C CB -0.957 26.788 27.740 0.009 0.000 2.537 136 C HN 0.318 nan 8.230 nan 0.000 0.578 137 L N 6.689 127.906 121.223 -0.009 0.000 2.313 137 L HA 0.347 4.675 4.340 -0.020 0.000 0.282 137 L C 0.524 177.395 176.870 0.001 0.000 1.092 137 L CA 0.431 55.264 54.840 -0.013 0.000 0.831 137 L CB 0.460 42.503 42.059 -0.026 0.000 1.159 137 L HN 0.701 nan 8.230 nan 0.000 0.442 138 E N 1.937 122.138 120.200 0.001 0.000 2.249 138 E HA 0.155 4.493 4.350 -0.020 0.000 0.280 138 E C -0.234 176.368 176.600 0.004 0.000 1.016 138 E CA -0.460 55.949 56.400 0.014 0.000 0.830 138 E CB 1.547 31.253 29.700 0.011 0.000 1.081 138 E HN 0.500 nan 8.360 nan 0.000 0.395 139 S N 1.836 117.557 115.700 0.034 0.000 2.593 139 S HA -0.107 4.351 4.470 -0.020 0.000 0.300 139 S C 1.145 175.757 174.600 0.020 0.000 1.267 139 S CA -0.491 57.734 58.200 0.043 0.000 1.065 139 S CB 0.102 63.407 63.200 0.175 0.000 0.807 139 S HN 0.707 nan 8.310 nan 0.000 0.499 140 C N 4.391 123.683 119.300 -0.013 0.000 2.429 140 C HA -0.040 4.408 4.460 -0.020 0.000 0.277 140 C C 2.771 177.766 174.990 0.010 0.000 1.262 140 C CA 1.112 60.125 59.018 -0.009 0.000 1.733 140 C CB -1.789 25.935 27.740 -0.027 0.000 2.010 140 C HN 0.978 nan 8.230 nan 0.000 0.483 141 T N 1.522 116.092 114.554 0.027 0.000 2.737 141 T HA -0.078 4.261 4.350 -0.020 0.000 0.265 141 T C -0.342 174.368 174.700 0.018 0.000 1.038 141 T CA 1.695 63.806 62.100 0.020 0.000 1.144 141 T CB -1.295 67.588 68.868 0.024 0.000 0.866 141 T HN 0.394 nan 8.240 nan 0.000 0.434 142 P HA -0.073 nan 4.420 nan 0.000 0.215 142 P C 1.451 178.756 177.300 0.010 0.000 1.153 142 P CA 1.132 64.245 63.100 0.022 0.000 0.853 142 P CB -0.009 31.712 31.700 0.035 0.000 0.788 143 K N -0.329 120.075 120.400 0.008 0.000 2.063 143 K HA -0.119 4.189 4.320 -0.020 0.000 0.208 143 K C 2.223 178.811 176.600 -0.019 0.000 1.048 143 K CA 1.834 58.116 56.287 -0.008 0.000 0.928 143 K CB -1.049 31.446 32.500 -0.009 0.000 0.713 143 K HN 0.075 nan 8.250 nan 0.000 0.442 144 G N 1.454 110.246 108.800 -0.014 0.000 2.440 144 G HA2 -0.249 3.699 3.960 -0.020 0.000 0.218 144 G HA3 -0.249 3.699 3.960 -0.020 0.000 0.218 144 G C 1.503 176.396 174.900 -0.012 0.000 1.154 144 G CA 1.072 46.163 45.100 -0.016 0.000 0.767 144 G HN 0.275 nan 8.290 nan 0.000 0.552 145 I N 0.567 121.132 120.570 -0.008 0.000 2.163 145 I HA -0.207 3.951 4.170 -0.020 0.000 0.243 145 I C 2.859 178.973 176.117 -0.005 0.000 1.085 145 I CA 1.045 62.340 61.300 -0.008 0.000 1.347 145 I CB -0.178 37.818 38.000 -0.007 0.000 1.044 145 I HN 0.108 nan 8.210 nan 0.000 0.408 146 M N -0.251 119.346 119.600 -0.006 0.000 2.213 146 M HA -0.144 4.324 4.480 -0.020 0.000 0.263 146 M C 2.400 178.697 176.300 -0.005 0.000 1.062 146 M CA 1.749 57.047 55.300 -0.004 0.000 1.105 146 M CB -1.725 30.871 32.600 -0.006 0.000 1.385 146 M HN 0.220 nan 8.290 nan 0.000 0.417 147 T N 1.080 115.624 114.554 -0.018 0.000 2.746 147 T HA -0.109 4.229 4.350 -0.020 0.000 0.267 147 T C 1.964 176.677 174.700 0.023 0.000 1.039 147 T CA 1.328 63.412 62.100 -0.025 0.000 1.142 147 T CB -0.125 68.703 68.868 -0.067 0.000 0.866 147 T HN 0.340 nan 8.240 nan 0.000 0.444 148 M N 0.495 120.118 119.600 0.038 0.000 2.086 148 M HA -0.032 4.436 4.480 -0.020 0.000 0.261 148 M C 2.259 178.638 176.300 0.131 0.000 1.067 148 M CA 1.646 57.002 55.300 0.094 0.000 1.116 148 M CB -0.691 31.917 32.600 0.013 0.000 1.348 148 M HN 0.186 nan 8.290 nan 0.000 0.407 149 L N -0.576 120.684 121.223 0.062 0.000 2.042 149 L HA -0.243 4.085 4.340 -0.020 0.000 0.210 149 L C 2.724 179.643 176.870 0.081 0.000 1.076 149 L CA 1.451 56.329 54.840 0.065 0.000 0.749 149 L CB -0.757 41.319 42.059 0.028 0.000 0.893 149 L HN 0.342 nan 8.230 nan 0.000 0.432 150 R N 0.217 120.748 120.500 0.052 0.000 2.070 150 R HA -0.154 4.174 4.340 -0.020 0.000 0.233 150 R C 2.220 178.540 176.300 0.033 0.000 1.137 150 R CA 1.409 57.527 56.100 0.031 0.000 0.945 150 R CB -0.045 30.256 30.300 0.002 0.000 0.845 150 R HN 0.299 nan 8.270 nan 0.000 0.430 151 E N -0.415 119.812 120.200 0.045 0.000 2.204 151 E HA -0.194 4.144 4.350 -0.020 0.000 0.195 151 E C 1.231 177.773 176.600 -0.096 0.000 0.990 151 E CA 1.039 57.429 56.400 -0.016 0.000 0.821 151 E CB 0.001 29.698 29.700 -0.005 0.000 0.750 151 E HN 0.508 nan 8.360 nan 0.000 0.477 152 Y N 0.093 120.387 120.300 -0.009 0.000 2.466 152 Y HA 0.210 4.764 4.550 0.006 0.000 0.272 152 Y C 1.380 177.278 175.900 -0.003 0.000 1.169 152 Y CA 0.395 58.493 58.100 -0.004 0.000 1.285 152 Y CB 0.598 39.058 38.460 -0.000 0.000 1.078 152 Y HN 0.073 nan 8.280 nan 0.000 0.523 153 G N 1.134 109.979 108.800 0.074 0.000 2.273 153 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.280 153 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.280 153 G C -0.278 174.659 174.900 0.062 0.000 1.047 153 G CA -0.089 45.039 45.100 0.047 0.000 0.869 153 G HN 0.128 nan 8.290 nan 0.000 0.502 154 I N 0.532 121.146 120.570 0.074 0.000 2.312 154 I HA 0.242 4.400 4.170 -0.020 0.000 0.291 154 I C 0.943 177.082 176.117 0.036 0.000 1.031 154 I CA -0.863 60.470 61.300 0.055 0.000 1.293 154 I CB 0.929 38.961 38.000 0.052 0.000 1.403 154 I HN 0.120 nan 8.210 nan 0.000 0.484 155 K N 4.117 124.535 120.400 0.030 0.000 2.368 155 K HA 0.138 4.446 4.320 -0.020 0.000 0.282 155 K C 1.171 177.785 176.600 0.024 0.000 1.035 155 K CA 0.044 56.345 56.287 0.024 0.000 0.973 155 K CB 0.866 33.380 32.500 0.023 0.000 0.957 155 K HN 0.701 nan 8.250 nan 0.000 0.474 156 T N -1.313 113.255 114.554 0.022 0.000 3.023 156 T HA -0.043 4.295 4.350 -0.020 0.000 0.249 156 T C 0.636 175.353 174.700 0.028 0.000 1.050 156 T CA -0.247 61.867 62.100 0.024 0.000 1.088 156 T CB 0.031 68.910 68.868 0.019 0.000 0.946 156 T HN 0.618 nan 8.240 nan 0.000 0.480 157 E N 1.614 121.829 120.200 0.025 0.000 2.406 157 E HA 0.339 4.677 4.350 -0.020 0.000 0.258 157 E C 1.244 177.862 176.600 0.030 0.000 1.043 157 E CA 0.631 57.046 56.400 0.025 0.000 0.929 157 E CB -0.541 29.170 29.700 0.019 0.000 0.969 157 E HN 0.574 nan 8.360 nan 0.000 0.462 158 G N 2.814 111.635 108.800 0.036 0.000 2.184 158 G HA2 -0.363 3.586 3.960 -0.020 0.000 0.264 158 G HA3 -0.363 3.586 3.960 -0.020 0.000 0.264 158 G C 0.387 175.323 174.900 0.060 0.000 0.975 158 G CA 0.166 45.290 45.100 0.041 0.000 0.642 158 G HN 0.896 nan 8.290 nan 0.000 0.536 159 A N -0.485 122.374 122.820 0.065 0.000 2.425 159 A HA 0.526 4.834 4.320 -0.020 0.000 0.242 159 A C -0.043 177.634 177.584 0.155 0.000 1.077 159 A CA 0.147 52.235 52.037 0.085 0.000 0.781 159 A CB 0.350 19.382 19.000 0.053 0.000 1.020 159 A HN 1.352 nan 8.150 nan 0.000 0.494 160 Y N 1.522 121.829 120.300 0.011 0.000 2.385 160 Y HA 0.518 5.057 4.550 -0.019 0.000 0.341 160 Y C 0.107 176.015 175.900 0.014 0.000 0.965 160 Y CA -1.175 56.933 58.100 0.014 0.000 1.180 160 Y CB 0.426 38.896 38.460 0.017 0.000 1.139 160 Y HN 0.790 nan 8.280 nan 0.000 0.502 161 A N 6.083 128.773 122.820 -0.216 0.000 2.318 161 A HA 0.757 5.065 4.320 -0.020 0.000 0.324 161 A C -1.506 175.820 177.584 -0.431 0.000 1.170 161 A CA -0.643 51.227 52.037 -0.277 0.000 0.810 161 A CB 0.828 19.767 19.000 -0.101 0.000 1.198 161 A HN 0.515 nan 8.150 nan 0.000 0.484 162 V N 3.356 123.035 119.914 -0.392 0.000 2.448 162 V HA 0.394 4.503 4.120 -0.020 0.000 0.295 162 V C -0.409 175.600 176.094 -0.143 0.000 1.025 162 V CA -0.493 61.631 62.300 -0.293 0.000 0.859 162 V CB 1.627 33.281 31.823 -0.282 0.000 0.988 162 V HN 0.637 nan 8.190 nan 0.000 0.431 163 V N 5.852 125.710 119.914 -0.093 0.000 2.347 163 V HA 0.376 4.484 4.120 -0.020 0.000 0.280 163 V C -0.105 175.974 176.094 -0.025 0.000 1.021 163 V CA -0.562 61.712 62.300 -0.044 0.000 0.847 163 V CB 1.864 33.673 31.823 -0.024 0.000 0.990 163 V HN 0.619 nan 8.190 nan 0.000 0.444 164 V N 4.544 124.456 119.914 -0.002 0.000 2.334 164 V HA 0.866 4.974 4.120 -0.020 0.000 0.267 164 V C 0.625 176.742 176.094 0.038 0.000 1.040 164 V CA 0.285 62.601 62.300 0.027 0.000 0.866 164 V CB 0.447 32.310 31.823 0.067 0.000 1.019 164 V HN 1.236 nan 8.190 nan 0.000 0.468 165 G N 3.942 112.769 108.800 0.046 0.000 3.014 165 G HA2 0.379 4.327 3.960 -0.020 0.000 0.683 165 G HA3 0.379 4.327 3.960 -0.020 0.000 0.683 165 G C -0.340 174.596 174.900 0.060 0.000 1.271 165 G CA -0.278 44.850 45.100 0.047 0.000 0.843 165 G HN 1.342 nan 8.290 nan 0.000 0.612 166 A N 1.422 124.287 122.820 0.075 0.000 2.911 166 A HA 0.745 5.053 4.320 -0.020 0.000 0.304 166 A C 1.135 178.728 177.584 0.015 0.000 1.144 166 A CA 0.905 52.980 52.037 0.062 0.000 0.988 166 A CB -0.424 18.635 19.000 0.098 0.000 1.141 166 A HN 2.321 nan 8.150 nan 0.000 0.552 167 S N -0.916 114.786 115.700 0.003 0.000 2.593 167 S HA 0.136 4.594 4.470 -0.020 0.000 0.269 167 S C 0.772 175.355 174.600 -0.027 0.000 1.334 167 S CA 0.135 58.322 58.200 -0.021 0.000 1.015 167 S CB 0.342 63.526 63.200 -0.028 0.000 0.912 167 S HN 0.503 nan 8.310 nan 0.000 0.541 168 N N 0.189 118.856 118.700 -0.055 0.000 2.188 168 N HA -0.105 4.623 4.740 -0.020 0.000 0.184 168 N C 1.731 177.199 175.510 -0.071 0.000 1.018 168 N CA 1.254 54.262 53.050 -0.069 0.000 0.858 168 N CB -0.484 37.935 38.487 -0.114 0.000 0.989 168 N HN 0.628 nan 8.380 nan 0.000 0.426 169 V N -2.216 117.644 119.914 -0.090 0.000 2.548 169 V HA -0.046 4.063 4.120 -0.020 0.000 0.249 169 V C 1.552 177.672 176.094 0.045 0.000 1.055 169 V CA 1.224 63.500 62.300 -0.040 0.000 1.065 169 V CB -0.362 31.427 31.823 -0.056 0.000 0.681 169 V HN 0.078 nan 8.190 nan 0.000 0.462 170 V N 0.067 119.991 119.914 0.017 0.000 3.442 170 V HA 0.396 4.504 4.120 -0.020 0.000 0.205 170 V C 2.544 178.650 176.094 0.020 0.000 1.320 170 V CA 0.901 63.217 62.300 0.026 0.000 1.306 170 V CB -0.430 31.402 31.823 0.015 0.000 1.267 170 V HN 0.397 nan 8.190 nan 0.000 0.538 171 G N 0.590 109.398 108.800 0.013 0.000 2.421 171 G HA2 -0.206 3.742 3.960 -0.020 0.000 0.216 171 G HA3 -0.206 3.742 3.960 -0.020 0.000 0.216 171 G C 1.495 176.407 174.900 0.020 0.000 1.171 171 G CA 1.146 46.256 45.100 0.017 0.000 0.775 171 G HN 0.454 nan 8.290 nan 0.000 0.543 172 K N 0.495 120.907 120.400 0.019 0.000 2.062 172 K HA -0.020 4.289 4.320 -0.020 0.000 0.205 172 K C -0.141 176.475 176.600 0.026 0.000 1.051 172 K CA 1.147 57.447 56.287 0.022 0.000 0.941 172 K CB -0.545 31.964 32.500 0.015 0.000 0.719 172 K HN 0.289 nan 8.250 nan 0.000 0.440 173 P HA -0.118 nan 4.420 nan 0.000 0.217 173 P C 1.702 179.020 177.300 0.031 0.000 1.151 173 P CA 0.883 64.006 63.100 0.040 0.000 0.828 173 P CB -0.003 31.733 31.700 0.059 0.000 0.788 174 V N 0.197 120.127 119.914 0.026 0.000 2.407 174 V HA -0.201 3.907 4.120 -0.020 0.000 0.248 174 V C 2.385 178.487 176.094 0.013 0.000 1.055 174 V CA 2.344 64.654 62.300 0.017 0.000 1.049 174 V CB -1.167 30.663 31.823 0.011 0.000 0.662 174 V HN 0.099 nan 8.190 nan 0.000 0.455 175 S N -0.531 115.177 115.700 0.014 0.000 2.368 175 S HA -0.220 4.239 4.470 -0.020 0.000 0.225 175 S C 1.883 176.494 174.600 0.019 0.000 1.030 175 S CA 1.385 59.593 58.200 0.013 0.000 0.999 175 S CB -0.314 62.897 63.200 0.017 0.000 0.844 175 S HN 0.611 nan 8.310 nan 0.000 0.459 176 Q N 0.986 120.799 119.800 0.022 0.000 2.084 176 Q HA 0.051 4.379 4.340 -0.020 0.000 0.202 176 Q C 2.291 178.303 176.000 0.021 0.000 0.978 176 Q CA 0.943 56.760 55.803 0.023 0.000 0.844 176 Q CB -0.695 28.059 28.738 0.027 0.000 0.898 176 Q HN 0.503 nan 8.270 nan 0.000 0.426 177 L N 0.096 121.331 121.223 0.019 0.000 2.046 177 L HA -0.190 4.138 4.340 -0.020 0.000 0.208 177 L C 2.440 179.318 176.870 0.013 0.000 1.077 177 L CA 0.846 55.695 54.840 0.015 0.000 0.747 177 L CB -0.505 41.562 42.059 0.013 0.000 0.896 177 L HN 0.177 nan 8.230 nan 0.000 0.432 178 L N -0.958 120.272 121.223 0.013 0.000 2.046 178 L HA -0.244 4.084 4.340 -0.020 0.000 0.208 178 L C 2.498 179.380 176.870 0.020 0.000 1.077 178 L CA 0.813 55.661 54.840 0.013 0.000 0.747 178 L CB -0.355 41.708 42.059 0.006 0.000 0.896 178 L HN 0.232 nan 8.230 nan 0.000 0.432 179 L N -0.037 121.200 121.223 0.023 0.000 2.056 179 L HA -0.148 4.181 4.340 -0.020 0.000 0.207 179 L C 2.202 179.086 176.870 0.023 0.000 1.078 179 L CA 1.616 56.473 54.840 0.028 0.000 0.749 179 L CB -0.731 41.345 42.059 0.028 0.000 0.901 179 L HN 0.243 nan 8.230 nan 0.000 0.433 180 N N 0.059 118.771 118.700 0.019 0.000 2.289 180 N HA -0.091 4.638 4.740 -0.020 0.000 0.184 180 N C 1.519 177.038 175.510 0.015 0.000 1.016 180 N CA 1.251 54.311 53.050 0.016 0.000 0.872 180 N CB -0.330 38.165 38.487 0.014 0.000 0.973 180 N HN 0.443 nan 8.380 nan 0.000 0.433 181 A N 0.354 123.184 122.820 0.015 0.000 2.278 181 A HA 0.123 4.431 4.320 -0.020 0.000 0.212 181 A C 0.475 178.070 177.584 0.019 0.000 1.213 181 A CA 0.050 52.096 52.037 0.015 0.000 0.840 181 A CB -0.240 18.767 19.000 0.013 0.000 0.866 181 A HN 0.276 nan 8.150 nan 0.000 0.489 182 K N -2.548 117.866 120.400 0.022 0.000 3.379 182 K HA -0.154 4.154 4.320 -0.020 0.000 0.300 182 K C 0.285 176.906 176.600 0.035 0.000 1.302 182 K CA 0.359 56.661 56.287 0.026 0.000 0.877 182 K CB -2.515 29.998 32.500 0.021 0.000 1.343 182 K HN 0.750 nan 8.250 nan 0.000 0.488 183 A N 1.040 123.883 122.820 0.039 0.000 2.351 183 A HA 0.426 4.734 4.320 -0.020 0.000 0.257 183 A C 0.480 178.110 177.584 0.076 0.000 1.087 183 A CA 0.096 52.167 52.037 0.057 0.000 0.798 183 A CB 0.482 19.509 19.000 0.045 0.000 1.033 183 A HN 0.153 nan 8.150 nan 0.000 0.488 184 T N 1.549 116.176 114.554 0.121 0.000 2.794 184 T HA 0.453 4.791 4.350 -0.020 0.000 0.296 184 T C -0.249 174.585 174.700 0.223 0.000 0.949 184 T CA 0.030 62.228 62.100 0.164 0.000 1.101 184 T CB 0.387 69.362 68.868 0.179 0.000 0.905 184 T HN 0.427 nan 8.240 nan 0.000 0.516 185 V N 3.990 124.001 119.914 0.161 0.000 2.531 185 V HA 0.443 4.551 4.120 -0.020 0.000 0.301 185 V C 0.172 176.332 176.094 0.111 0.000 1.034 185 V CA -0.820 61.539 62.300 0.097 0.000 0.865 185 V CB 2.118 33.968 31.823 0.044 0.000 0.995 185 V HN 0.915 nan 8.190 nan 0.000 0.424 186 T N 3.111 117.702 114.554 0.061 0.000 2.779 186 T HA 0.457 4.796 4.350 -0.020 0.000 0.280 186 T C -0.039 174.632 174.700 -0.048 0.000 0.987 186 T CA -0.297 61.821 62.100 0.030 0.000 0.966 186 T CB 1.271 70.179 68.868 0.066 0.000 0.933 186 T HN 0.677 nan 8.240 nan 0.000 0.442 187 T N 3.202 117.735 114.554 -0.035 0.000 2.772 187 T HA 0.456 4.795 4.350 -0.020 0.000 0.288 187 T C -0.038 174.622 174.700 -0.068 0.000 0.994 187 T CA -0.489 61.600 62.100 -0.019 0.000 0.951 187 T CB 0.086 68.981 68.868 0.045 0.000 0.933 187 T HN 0.656 nan 8.240 nan 0.000 0.447 188 C N 3.343 122.573 119.300 -0.118 0.000 2.486 188 C HA 0.961 5.409 4.460 -0.020 0.000 0.348 188 C C 0.198 175.088 174.990 -0.166 0.000 1.203 188 C CA -0.575 58.273 59.018 -0.283 0.000 1.911 188 C CB 0.689 28.309 27.740 -0.200 0.000 2.340 188 C HN 1.200 nan 8.230 nan 0.000 0.511 189 H N -1.457 117.626 119.070 0.022 0.000 3.001 189 H HA 0.414 4.958 4.556 -0.020 0.000 0.266 189 H C 0.540 175.856 175.328 -0.019 0.000 1.532 189 H CA -0.836 55.218 56.048 0.011 0.000 1.187 189 H CB 0.059 29.846 29.762 0.042 0.000 1.881 189 H HN 0.429 nan 8.280 nan 0.000 0.643 190 R N -0.178 120.404 120.500 0.137 0.000 2.235 190 R HA 0.091 4.420 4.340 -0.020 0.000 0.213 190 R C 0.039 176.210 176.300 -0.216 0.000 1.059 190 R CA 1.510 57.523 56.100 -0.144 0.000 0.997 190 R CB -0.314 29.775 30.300 -0.353 0.000 0.884 190 R HN 0.300 nan 8.270 nan 0.000 0.462 191 F N 1.596 121.757 119.950 0.352 0.000 2.765 191 F HA 0.194 4.709 4.527 -0.020 0.000 0.302 191 F C 0.425 176.293 175.800 0.113 0.000 1.111 191 F CA -0.027 58.110 58.000 0.229 0.000 1.359 191 F CB 0.225 39.371 39.000 0.243 0.000 1.097 191 F HN -0.184 nan 8.300 nan 0.000 0.577 192 T N 1.546 116.140 114.554 0.067 0.000 2.817 192 T HA 0.165 4.503 4.350 -0.020 0.000 0.295 192 T C 0.707 175.450 174.700 0.072 0.000 0.958 192 T CA -0.063 62.015 62.100 -0.035 0.000 1.157 192 T CB 0.305 69.060 68.868 -0.189 0.000 0.898 192 T HN 0.213 nan 8.240 nan 0.000 0.536 193 T N 0.913 115.530 114.554 0.105 0.000 2.909 193 T HA 0.315 4.653 4.350 -0.020 0.000 0.289 193 T C 0.260 175.026 174.700 0.110 0.000 1.005 193 T CA -0.852 61.309 62.100 0.101 0.000 1.084 193 T CB 0.773 69.697 68.868 0.094 0.000 0.975 193 T HN 0.581 nan 8.240 nan 0.000 0.509 194 D N 0.409 120.851 120.400 0.070 0.000 2.735 194 D HA -0.152 4.477 4.640 -0.020 0.000 0.235 194 D C 0.655 176.995 176.300 0.067 0.000 1.175 194 D CA 0.375 54.396 54.000 0.035 0.000 0.683 194 D CB -0.912 39.879 40.800 -0.015 0.000 1.008 194 D HN 0.637 nan 8.370 nan 0.000 0.416 195 L N 1.563 122.849 121.223 0.105 0.000 2.051 195 L HA -0.181 4.147 4.340 -0.020 0.000 0.214 195 L C 2.432 179.354 176.870 0.087 0.000 1.076 195 L CA 2.766 57.694 54.840 0.146 0.000 0.758 195 L CB -0.416 41.703 42.059 0.101 0.000 0.890 195 L HN 0.340 nan 8.230 nan 0.000 0.433 196 K N -0.796 119.607 120.400 0.005 0.000 2.097 196 K HA -0.193 4.115 4.320 -0.020 0.000 0.206 196 K C 2.196 178.768 176.600 -0.047 0.000 1.049 196 K CA 1.528 57.796 56.287 -0.031 0.000 0.933 196 K CB -0.240 32.230 32.500 -0.050 0.000 0.717 196 K HN 0.630 nan 8.250 nan 0.000 0.442 197 S N 0.045 115.680 115.700 -0.107 0.000 2.419 197 S HA -0.197 4.262 4.470 -0.020 0.000 0.235 197 S C 1.720 176.180 174.600 -0.234 0.000 1.019 197 S CA 1.072 59.154 58.200 -0.197 0.000 0.982 197 S CB -0.582 62.447 63.200 -0.284 0.000 0.789 197 S HN 0.441 nan 8.310 nan 0.000 0.490 198 H N 1.609 120.701 119.070 0.037 0.000 2.344 198 H HA 0.065 4.609 4.556 -0.020 0.000 0.307 198 H C 2.911 178.264 175.328 0.041 0.000 1.057 198 H CA 1.863 57.956 56.048 0.074 0.000 1.373 198 H CB -1.090 28.702 29.762 0.049 0.000 1.421 198 H HN 0.716 nan 8.280 nan 0.000 0.532 199 T N 0.025 114.648 114.554 0.115 0.000 2.833 199 T HA -0.145 4.193 4.350 -0.020 0.000 0.269 199 T C 2.080 176.785 174.700 0.009 0.000 1.054 199 T CA 1.840 63.955 62.100 0.025 0.000 1.135 199 T CB -0.864 68.001 68.868 -0.005 0.000 0.869 199 T HN 0.442 nan 8.240 nan 0.000 0.466 200 T N -0.182 114.381 114.554 0.015 0.000 3.072 200 T HA 0.112 4.450 4.350 -0.020 0.000 0.266 200 T C 1.612 176.336 174.700 0.039 0.000 1.127 200 T CA 0.454 62.558 62.100 0.007 0.000 1.107 200 T CB -0.349 68.513 68.868 -0.011 0.000 0.910 200 T HN 0.506 nan 8.240 nan 0.000 0.513 201 K N 1.058 121.516 120.400 0.098 0.000 2.374 201 K HA 0.480 4.788 4.320 -0.020 0.000 0.196 201 K C 0.741 177.482 176.600 0.234 0.000 1.023 201 K CA -0.070 56.325 56.287 0.179 0.000 1.103 201 K CB 0.467 33.124 32.500 0.262 0.000 0.848 201 K HN 0.394 nan 8.250 nan 0.000 0.528 202 A N 1.970 124.825 122.820 0.060 0.000 2.409 202 A HA 0.062 4.370 4.320 -0.020 0.000 0.267 202 A C 0.354 177.930 177.584 -0.014 0.000 1.127 202 A CA -0.401 51.579 52.037 -0.095 0.000 0.795 202 A CB 0.306 19.180 19.000 -0.209 0.000 1.061 202 A HN 0.068 nan 8.150 nan 0.000 0.502 203 D N 1.475 121.885 120.400 0.016 0.000 2.144 203 D HA -0.024 4.604 4.640 -0.020 0.000 0.200 203 D C 0.282 176.570 176.300 -0.020 0.000 0.978 203 D CA 1.656 55.666 54.000 0.017 0.000 0.833 203 D CB 0.097 40.926 40.800 0.049 0.000 0.961 203 D HN 0.583 nan 8.370 nan 0.000 0.470 204 I N 0.910 121.447 120.570 -0.056 0.000 2.447 204 I HA 0.224 4.383 4.170 -0.020 0.000 0.287 204 I C -1.166 174.894 176.117 -0.095 0.000 1.023 204 I CA -0.885 60.379 61.300 -0.059 0.000 1.083 204 I CB 2.652 40.624 38.000 -0.046 0.000 1.245 204 I HN -0.214 nan 8.210 nan 0.000 0.434 205 L N 8.317 129.497 121.223 -0.072 0.000 2.372 205 L HA 0.597 4.925 4.340 -0.020 0.000 0.274 205 L C -1.143 175.699 176.870 -0.047 0.000 0.988 205 L CA -0.285 54.511 54.840 -0.074 0.000 0.833 205 L CB 1.291 43.313 42.059 -0.061 0.000 1.236 205 L HN 0.319 nan 8.230 nan 0.000 0.410 206 I N 6.347 126.891 120.570 -0.044 0.000 2.378 206 I HA 0.430 4.589 4.170 -0.020 0.000 0.291 206 I C -0.550 175.564 176.117 -0.005 0.000 0.992 206 I CA -0.637 60.649 61.300 -0.023 0.000 1.154 206 I CB 1.740 39.726 38.000 -0.023 0.000 1.315 206 I HN 0.251 nan 8.210 nan 0.000 0.448 207 V N 5.533 125.453 119.914 0.009 0.000 2.378 207 V HA 0.702 4.810 4.120 -0.020 0.000 0.288 207 V C 0.318 176.429 176.094 0.029 0.000 1.016 207 V CA -0.524 61.797 62.300 0.034 0.000 0.840 207 V CB 1.497 33.352 31.823 0.054 0.000 0.994 207 V HN 0.875 nan 8.190 nan 0.000 0.431 208 A N 4.089 126.926 122.820 0.028 0.000 3.409 208 A HA 0.610 4.918 4.320 -0.020 0.000 0.282 208 A C 0.206 177.790 177.584 0.000 0.000 1.064 208 A CA 0.169 52.212 52.037 0.011 0.000 0.889 208 A CB 0.969 19.973 19.000 0.006 0.000 1.251 208 A HN 1.232 nan 8.150 nan 0.000 0.538 209 V N -2.431 117.478 119.914 -0.009 0.000 3.548 209 V HA 0.539 4.647 4.120 -0.020 0.000 0.279 209 V C 1.157 177.203 176.094 -0.080 0.000 1.446 209 V CA 0.491 62.755 62.300 -0.060 0.000 1.023 209 V CB -0.367 31.385 31.823 -0.118 0.000 0.820 209 V HN 1.957 nan 8.190 nan 0.000 0.438 210 G N 1.350 110.122 108.800 -0.047 0.000 2.295 210 G HA2 -0.267 3.682 3.960 -0.020 0.000 0.287 210 G HA3 -0.267 3.682 3.960 -0.020 0.000 0.287 210 G C -0.098 174.764 174.900 -0.063 0.000 1.055 210 G CA 0.728 45.802 45.100 -0.044 0.000 0.922 210 G HN 0.685 nan 8.290 nan 0.000 0.503 211 K N 0.763 121.125 120.400 -0.064 0.000 2.604 211 K HA 0.376 4.684 4.320 -0.020 0.000 0.247 211 K C -2.673 173.948 176.600 0.035 0.000 0.956 211 K CA -2.102 54.142 56.287 -0.070 0.000 0.896 211 K CB 2.699 35.048 32.500 -0.253 0.000 1.131 211 K HN -0.014 nan 8.250 nan 0.000 0.440 212 P HA -0.079 nan 4.420 nan 0.000 0.262 212 P C -0.384 176.976 177.300 0.099 0.000 1.182 212 P CA 0.275 63.407 63.100 0.054 0.000 0.761 212 P CB 0.340 32.062 31.700 0.036 0.000 0.795 213 N N 0.509 119.267 118.700 0.097 0.000 2.681 213 N HA -0.253 4.475 4.740 -0.020 0.000 0.250 213 N C 0.546 176.134 175.510 0.131 0.000 1.133 213 N CA 0.551 53.660 53.050 0.098 0.000 0.732 213 N CB -1.675 36.853 38.487 0.069 0.000 1.107 213 N HN 0.418 nan 8.380 nan 0.000 0.559 214 F N 1.151 121.102 119.950 0.003 0.000 2.102 214 F HA 0.017 4.532 4.527 -0.020 0.000 0.298 214 F C 1.082 176.881 175.800 -0.002 0.000 1.105 214 F CA 1.030 59.029 58.000 -0.002 0.000 1.239 214 F CB 0.131 39.127 39.000 -0.006 0.000 0.991 214 F HN 0.006 nan 8.300 nan 0.000 0.474 215 I N 2.824 123.316 120.570 -0.129 0.000 2.379 215 I HA 0.099 4.257 4.170 -0.020 0.000 0.290 215 I C 0.628 176.661 176.117 -0.140 0.000 1.063 215 I CA 0.058 61.220 61.300 -0.229 0.000 1.351 215 I CB -0.359 37.588 38.000 -0.087 0.000 1.410 215 I HN 0.143 nan 8.210 nan 0.000 0.505 216 T N 2.428 116.877 114.554 -0.175 0.000 2.923 216 T HA 0.595 4.933 4.350 -0.020 0.000 0.281 216 T C 1.264 175.906 174.700 -0.096 0.000 0.995 216 T CA -0.259 61.775 62.100 -0.111 0.000 0.985 216 T CB 1.704 70.506 68.868 -0.110 0.000 1.114 216 T HN 0.506 nan 8.240 nan 0.000 0.548 217 A N 0.995 123.769 122.820 -0.076 0.000 1.933 217 A HA -0.102 4.206 4.320 -0.020 0.000 0.218 217 A C 2.018 179.562 177.584 -0.067 0.000 1.175 217 A CA 1.733 53.727 52.037 -0.071 0.000 0.628 217 A CB -1.080 17.882 19.000 -0.064 0.000 0.814 217 A HN 0.985 nan 8.150 nan 0.000 0.444 218 D N -0.435 119.925 120.400 -0.067 0.000 2.310 218 D HA -0.130 4.498 4.640 -0.020 0.000 0.212 218 D C 1.582 177.843 176.300 -0.065 0.000 0.965 218 D CA 0.977 54.940 54.000 -0.061 0.000 0.879 218 D CB -0.368 40.397 40.800 -0.058 0.000 0.921 218 D HN 0.550 nan 8.370 nan 0.000 0.510 219 M N 0.406 119.957 119.600 -0.082 0.000 2.502 219 M HA 0.112 4.580 4.480 -0.020 0.000 0.243 219 M C 0.107 176.370 176.300 -0.063 0.000 1.130 219 M CA 0.133 55.383 55.300 -0.083 0.000 1.055 219 M CB 1.137 33.660 32.600 -0.128 0.000 1.457 219 M HN -0.208 nan 8.290 nan 0.000 0.488 220 V N 0.977 120.856 119.914 -0.059 0.000 2.513 220 V HA 0.260 4.368 4.120 -0.020 0.000 0.299 220 V C 0.042 176.113 176.094 -0.038 0.000 1.035 220 V CA -1.181 61.090 62.300 -0.049 0.000 0.889 220 V CB 1.876 33.664 31.823 -0.058 0.000 0.988 220 V HN 0.119 nan 8.190 nan 0.000 0.440 221 K N 2.784 123.168 120.400 -0.026 0.000 2.350 221 K HA 0.181 4.489 4.320 -0.020 0.000 0.279 221 K C 0.230 176.817 176.600 -0.022 0.000 1.027 221 K CA -0.209 56.068 56.287 -0.016 0.000 0.969 221 K CB 0.530 33.031 32.500 0.002 0.000 0.954 221 K HN 0.730 nan 8.250 nan 0.000 0.474 222 E N 1.466 121.653 120.200 -0.020 0.000 2.480 222 E HA -0.022 4.316 4.350 -0.020 0.000 0.258 222 E C 0.587 177.178 176.600 -0.016 0.000 0.984 222 E CA 1.150 57.537 56.400 -0.023 0.000 0.930 222 E CB 0.327 30.015 29.700 -0.020 0.000 0.936 222 E HN 0.889 nan 8.360 nan 0.000 0.466 223 G N 2.268 111.056 108.800 -0.020 0.000 2.157 223 G HA2 -0.280 3.668 3.960 -0.020 0.000 0.248 223 G HA3 -0.280 3.668 3.960 -0.020 0.000 0.248 223 G C 0.243 175.136 174.900 -0.012 0.000 0.979 223 G CA -0.057 45.035 45.100 -0.013 0.000 0.650 223 G HN 0.761 nan 8.290 nan 0.000 0.529 224 A N -0.502 122.306 122.820 -0.020 0.000 2.351 224 A HA 0.735 5.043 4.320 -0.020 0.000 0.257 224 A C 0.473 178.040 177.584 -0.028 0.000 1.087 224 A CA 0.191 52.215 52.037 -0.022 0.000 0.798 224 A CB 1.145 20.127 19.000 -0.029 0.000 1.033 224 A HN 1.138 nan 8.150 nan 0.000 0.488 225 V N 2.235 122.133 119.914 -0.027 0.000 2.370 225 V HA 0.388 4.497 4.120 -0.020 0.000 0.279 225 V C -0.311 175.759 176.094 -0.039 0.000 1.029 225 V CA -0.305 61.975 62.300 -0.033 0.000 0.870 225 V CB 1.165 32.972 31.823 -0.026 0.000 0.984 225 V HN 0.575 nan 8.190 nan 0.000 0.451 226 V N 6.377 126.267 119.914 -0.040 0.000 2.409 226 V HA 0.502 4.610 4.120 -0.020 0.000 0.291 226 V C -0.368 175.712 176.094 -0.023 0.000 1.020 226 V CA -0.492 61.789 62.300 -0.030 0.000 0.848 226 V CB 1.796 33.603 31.823 -0.026 0.000 0.990 226 V HN 0.589 nan 8.190 nan 0.000 0.430 227 I N 3.859 124.416 120.570 -0.021 0.000 2.362 227 I HA 0.443 4.601 4.170 -0.020 0.000 0.289 227 I C -0.481 175.634 176.117 -0.004 0.000 0.994 227 I CA -0.316 60.972 61.300 -0.020 0.000 1.158 227 I CB 1.735 39.718 38.000 -0.027 0.000 1.315 227 I HN 0.571 nan 8.210 nan 0.000 0.451 228 D N 6.273 126.675 120.400 0.004 0.000 2.441 228 D HA 0.282 4.910 4.640 -0.020 0.000 0.231 228 D C 0.507 176.806 176.300 -0.003 0.000 1.073 228 D CA -0.342 53.667 54.000 0.014 0.000 0.850 228 D CB 1.898 42.718 40.800 0.034 0.000 1.062 228 D HN 0.236 nan 8.370 nan 0.000 0.524 229 V N 2.687 122.600 119.914 -0.002 0.000 3.608 229 V HA 0.231 4.340 4.120 -0.020 0.000 0.269 229 V C 1.584 177.666 176.094 -0.019 0.000 1.245 229 V CA 0.275 62.568 62.300 -0.012 0.000 1.138 229 V CB -0.163 31.656 31.823 -0.007 0.000 0.841 229 V HN 0.618 nan 8.190 nan 0.000 0.451 230 G N 1.224 110.016 108.800 -0.013 0.000 2.353 230 G HA2 0.348 4.296 3.960 -0.020 0.000 0.239 230 G HA3 0.348 4.296 3.960 -0.020 0.000 0.239 230 G C -0.269 174.600 174.900 -0.052 0.000 1.295 230 G CA 0.038 45.124 45.100 -0.024 0.000 0.884 230 G HN 0.181 nan 8.290 nan 0.000 0.537 231 I N 3.005 123.531 120.570 -0.072 0.000 2.668 231 I HA 0.179 4.337 4.170 -0.020 0.000 0.276 231 I C -0.490 175.510 176.117 -0.195 0.000 1.139 231 I CA -1.122 60.097 61.300 -0.135 0.000 1.133 231 I CB 0.417 38.341 38.000 -0.127 0.000 1.327 231 I HN 0.362 nan 8.210 nan 0.000 0.520 232 N N 4.222 122.825 118.700 -0.163 0.000 2.438 232 N HA 0.269 4.997 4.740 -0.020 0.000 0.282 232 N C -0.153 175.248 175.510 -0.182 0.000 1.037 232 N CA -0.431 52.546 53.050 -0.121 0.000 0.942 232 N CB 1.444 39.909 38.487 -0.038 0.000 1.136 232 N HN 0.328 nan 8.380 nan 0.000 0.481 233 H N 1.290 120.370 119.070 0.018 0.000 2.846 233 H HA 0.209 4.754 4.556 -0.019 0.000 0.278 233 H C -0.360 174.975 175.328 0.011 0.000 1.117 233 H CA -0.140 55.918 56.048 0.016 0.000 1.406 233 H CB 0.777 30.551 29.762 0.020 0.000 1.445 233 H HN 0.121 nan 8.280 nan 0.000 0.469 234 V N 4.778 124.746 119.914 0.091 0.000 2.289 234 V HA 0.012 4.120 4.120 -0.020 0.000 0.272 234 V C -0.213 175.913 176.094 0.052 0.000 1.026 234 V CA -0.749 61.587 62.300 0.060 0.000 0.807 234 V CB 0.798 32.641 31.823 0.033 0.000 1.044 234 V HN 0.838 nan 8.190 nan 0.000 0.443 235 D N 4.298 124.730 120.400 0.053 0.000 2.718 235 D HA -0.168 4.461 4.640 -0.020 0.000 0.242 235 D C 1.364 177.688 176.300 0.040 0.000 1.123 235 D CA 1.706 55.728 54.000 0.037 0.000 0.690 235 D CB -1.113 39.703 40.800 0.027 0.000 1.059 235 D HN 1.186 nan 8.370 nan 0.000 0.429 236 G N -0.720 108.114 108.800 0.057 0.000 2.377 236 G HA2 -0.412 3.536 3.960 -0.020 0.000 0.250 236 G HA3 -0.412 3.536 3.960 -0.020 0.000 0.250 236 G C 0.614 175.555 174.900 0.069 0.000 1.039 236 G CA 0.946 46.083 45.100 0.061 0.000 0.625 236 G HN 0.525 nan 8.290 nan 0.000 0.526 237 K N 0.571 121.000 120.400 0.049 0.000 2.168 237 K HA 0.497 4.805 4.320 -0.020 0.000 0.258 237 K C 0.412 177.020 176.600 0.013 0.000 1.010 237 K CA -0.382 55.920 56.287 0.026 0.000 0.929 237 K CB 0.546 33.051 32.500 0.009 0.000 0.998 237 K HN 0.173 nan 8.250 nan 0.000 0.479 238 I N 2.737 123.288 120.570 -0.031 0.000 2.359 238 I HA 0.278 4.436 4.170 -0.020 0.000 0.294 238 I C -0.125 175.942 176.117 -0.083 0.000 0.987 238 I CA -0.634 60.605 61.300 -0.102 0.000 1.225 238 I CB 1.338 39.265 38.000 -0.121 0.000 1.366 238 I HN 0.207 nan 8.210 nan 0.000 0.466 239 V N 4.458 124.321 119.914 -0.084 0.000 2.841 239 V HA 0.680 4.788 4.120 -0.020 0.000 0.310 239 V C 0.529 176.594 176.094 -0.048 0.000 1.090 239 V CA -0.629 61.640 62.300 -0.052 0.000 0.930 239 V CB 2.238 34.050 31.823 -0.019 0.000 1.014 239 V HN 0.933 nan 8.190 nan 0.000 0.425 240 G N 0.714 109.496 108.800 -0.029 0.000 2.557 240 G HA2 0.357 4.305 3.960 -0.020 0.000 0.292 240 G HA3 0.357 4.305 3.960 -0.020 0.000 0.292 240 G C 0.111 175.028 174.900 0.029 0.000 1.237 240 G CA -0.266 44.828 45.100 -0.010 0.000 0.978 240 G HN 0.695 nan 8.290 nan 0.000 0.498 241 D N -1.101 119.325 120.400 0.044 0.000 2.363 241 D HA 0.041 4.669 4.640 -0.020 0.000 0.226 241 D C 0.749 177.119 176.300 0.116 0.000 1.020 241 D CA 0.469 54.523 54.000 0.091 0.000 0.892 241 D CB 0.454 41.309 40.800 0.093 0.000 0.900 241 D HN 0.007 nan 8.370 nan 0.000 0.531 242 V N 1.123 121.091 119.914 0.089 0.000 2.513 242 V HA 0.102 4.211 4.120 -0.020 0.000 0.299 242 V C 0.007 176.160 176.094 0.098 0.000 1.035 242 V CA -1.062 61.286 62.300 0.081 0.000 0.889 242 V CB 2.245 34.117 31.823 0.081 0.000 0.988 242 V HN -0.166 nan 8.190 nan 0.000 0.440 243 D N 2.775 123.212 120.400 0.062 0.000 2.498 243 D HA 0.034 4.663 4.640 -0.020 0.000 0.229 243 D C 0.763 177.113 176.300 0.084 0.000 1.188 243 D CA -0.050 53.990 54.000 0.066 0.000 1.028 243 D CB 0.042 40.853 40.800 0.018 0.000 1.087 243 D HN 0.451 nan 8.370 nan 0.000 0.510 244 F N 3.455 123.395 119.950 -0.016 0.000 2.095 244 F HA -0.181 4.330 4.527 -0.025 0.000 0.298 244 F C 2.111 177.900 175.800 -0.018 0.000 1.104 244 F CA 1.757 59.745 58.000 -0.019 0.000 1.232 244 F CB -0.093 38.896 39.000 -0.018 0.000 0.987 244 F HN 0.377 nan 8.300 nan 0.000 0.475 245 A N 0.385 123.285 122.820 0.133 0.000 1.917 245 A HA -0.175 4.134 4.320 -0.020 0.000 0.219 245 A C 2.380 179.915 177.584 -0.082 0.000 1.182 245 A CA 2.171 54.226 52.037 0.030 0.000 0.633 245 A CB -1.600 17.448 19.000 0.080 0.000 0.819 245 A HN 0.548 nan 8.150 nan 0.000 0.448 246 A N -1.039 121.744 122.820 -0.063 0.000 1.897 246 A HA 0.112 4.420 4.320 -0.020 0.000 0.215 246 A C 2.192 179.705 177.584 -0.118 0.000 1.181 246 A CA 1.643 53.636 52.037 -0.073 0.000 0.620 246 A CB -0.692 18.280 19.000 -0.046 0.000 0.821 246 A HN 0.398 nan 8.150 nan 0.000 0.443 247 V N 1.359 121.181 119.914 -0.153 0.000 2.649 247 V HA -0.204 3.904 4.120 -0.020 0.000 0.248 247 V C 2.449 178.406 176.094 -0.229 0.000 1.054 247 V CA 1.947 64.150 62.300 -0.161 0.000 1.073 247 V CB -0.694 31.051 31.823 -0.130 0.000 0.699 247 V HN 0.835 nan 8.190 nan 0.000 0.463 248 K N 0.309 120.473 120.400 -0.394 0.000 2.218 248 K HA -0.236 4.072 4.320 -0.020 0.000 0.205 248 K C 1.248 177.700 176.600 -0.246 0.000 1.046 248 K CA 2.042 58.057 56.287 -0.454 0.000 0.933 248 K CB -0.396 31.629 32.500 -0.792 0.000 0.728 248 K HN 0.371 nan 8.250 nan 0.000 0.454 249 D N 0.949 121.240 120.400 -0.182 0.000 2.347 249 D HA -0.052 4.576 4.640 -0.020 0.000 0.215 249 D C 1.473 177.721 176.300 -0.088 0.000 0.976 249 D CA 0.835 54.767 54.000 -0.113 0.000 0.884 249 D CB 0.290 41.037 40.800 -0.089 0.000 0.915 249 D HN 0.378 nan 8.370 nan 0.000 0.526 250 K N 0.584 120.926 120.400 -0.097 0.000 2.334 250 K HA 0.035 4.343 4.320 -0.020 0.000 0.195 250 K C 0.640 177.201 176.600 -0.064 0.000 1.045 250 K CA 0.029 56.272 56.287 -0.072 0.000 1.004 250 K CB 0.789 33.244 32.500 -0.074 0.000 0.837 250 K HN -0.016 nan 8.250 nan 0.000 0.510 251 V N -2.272 117.595 119.914 -0.079 0.000 2.716 251 V HA 0.529 4.637 4.120 -0.020 0.000 0.304 251 V C 1.014 177.079 176.094 -0.047 0.000 1.053 251 V CA -0.245 62.016 62.300 -0.064 0.000 0.984 251 V CB 1.460 33.234 31.823 -0.082 0.000 1.021 251 V HN 0.064 nan 8.190 nan 0.000 0.467 252 A N 2.703 125.505 122.820 -0.031 0.000 1.898 252 A HA 0.591 4.899 4.320 -0.020 0.000 0.216 252 A C 1.273 178.848 177.584 -0.016 0.000 1.181 252 A CA 1.539 53.566 52.037 -0.016 0.000 0.620 252 A CB -0.471 18.527 19.000 -0.004 0.000 0.819 252 A HN 2.241 nan 8.150 nan 0.000 0.442 253 A N -1.905 120.896 122.820 -0.033 0.000 2.605 253 A HA 0.689 4.997 4.320 -0.020 0.000 0.294 253 A C -1.069 176.479 177.584 -0.060 0.000 1.062 253 A CA -0.085 51.923 52.037 -0.048 0.000 0.682 253 A CB 0.762 19.726 19.000 -0.060 0.000 1.278 253 A HN 0.918 nan 8.150 nan 0.000 0.410 254 I N 0.720 121.258 120.570 -0.052 0.000 2.787 254 I HA 0.561 4.720 4.170 -0.020 0.000 0.294 254 I C -0.367 175.777 176.117 0.045 0.000 1.365 254 I CA -0.239 61.061 61.300 -0.001 0.000 1.029 254 I CB 2.474 40.480 38.000 0.010 0.000 1.313 254 I HN 0.921 nan 8.210 nan 0.000 0.431 255 T N 4.808 119.384 114.554 0.036 0.000 2.817 255 T HA 0.598 4.936 4.350 -0.020 0.000 0.293 255 T C -2.549 172.184 174.700 0.055 0.000 0.964 255 T CA -1.430 60.672 62.100 0.004 0.000 1.085 255 T CB 1.025 69.871 68.868 -0.036 0.000 0.921 255 T HN 0.353 nan 8.240 nan 0.000 0.502 256 P HA 0.517 nan 4.420 nan 0.000 0.278 256 P C -1.081 176.078 177.300 -0.236 0.000 1.266 256 P CA -0.735 62.158 63.100 -0.345 0.000 0.807 256 P CB 1.080 32.507 31.700 -0.456 0.000 1.094 257 V N 1.566 121.305 119.914 -0.292 0.000 2.569 257 V HA 0.306 4.414 4.120 -0.020 0.000 0.301 257 V C -1.963 174.019 176.094 -0.187 0.000 1.044 257 V CA -1.516 60.679 62.300 -0.175 0.000 0.874 257 V CB 1.400 33.155 31.823 -0.113 0.000 1.002 257 V HN 0.620 nan 8.190 nan 0.000 0.424 258 P HA 0.385 nan 4.420 nan 0.000 0.277 258 P C 0.743 177.978 177.300 -0.108 0.000 1.276 258 P CA 0.658 63.695 63.100 -0.105 0.000 0.788 258 P CB 0.590 32.246 31.700 -0.073 0.000 1.114 259 G N -2.108 106.648 108.800 -0.072 0.000 2.137 259 G HA2 -0.050 3.898 3.960 -0.020 0.000 0.237 259 G HA3 -0.050 3.898 3.960 -0.020 0.000 0.237 259 G C 0.478 175.347 174.900 -0.053 0.000 1.002 259 G CA 0.259 45.326 45.100 -0.055 0.000 0.702 259 G HN 0.897 nan 8.290 nan 0.000 0.515 260 G N -1.023 107.742 108.800 -0.058 0.000 2.887 260 G HA2 0.459 4.407 3.960 -0.020 0.000 0.210 260 G HA3 0.459 4.407 3.960 -0.020 0.000 0.210 260 G C 1.316 176.193 174.900 -0.038 0.000 1.964 260 G CA 0.789 45.856 45.100 -0.054 0.000 0.738 260 G HN 0.707 nan 8.290 nan 0.000 0.790 261 V N 1.979 121.870 119.914 -0.038 0.000 2.515 261 V HA 0.013 4.121 4.120 -0.020 0.000 0.250 261 V C 3.083 179.162 176.094 -0.026 0.000 1.058 261 V CA 2.033 64.316 62.300 -0.028 0.000 1.064 261 V CB -0.906 30.901 31.823 -0.027 0.000 0.675 261 V HN 0.582 nan 8.190 nan 0.000 0.461 262 G N 1.258 110.038 108.800 -0.034 0.000 2.476 262 G HA2 -0.211 3.737 3.960 -0.020 0.000 0.218 262 G HA3 -0.211 3.737 3.960 -0.020 0.000 0.218 262 G C -0.110 174.777 174.900 -0.022 0.000 1.164 262 G CA 1.205 46.284 45.100 -0.034 0.000 0.768 262 G HN 0.567 nan 8.290 nan 0.000 0.560 263 P HA 0.012 nan 4.420 nan 0.000 0.223 263 P C 2.023 179.329 177.300 0.010 0.000 1.151 263 P CA 0.712 63.814 63.100 0.002 0.000 0.787 263 P CB 0.015 31.720 31.700 0.007 0.000 0.788 264 M N -1.234 118.370 119.600 0.006 0.000 2.296 264 M HA -0.060 4.408 4.480 -0.020 0.000 0.265 264 M C 1.733 178.039 176.300 0.011 0.000 1.064 264 M CA 1.547 56.854 55.300 0.011 0.000 1.109 264 M CB -2.011 30.590 32.600 0.002 0.000 1.396 264 M HN -0.038 nan 8.290 nan 0.000 0.430 265 T N 1.412 115.966 114.554 -0.001 0.000 2.652 265 T HA -0.090 4.249 4.350 -0.020 0.000 0.267 265 T C 1.988 176.689 174.700 0.002 0.000 1.039 265 T CA 1.356 63.453 62.100 -0.006 0.000 1.153 265 T CB -0.215 68.638 68.868 -0.026 0.000 0.863 265 T HN 0.303 nan 8.240 nan 0.000 0.428 266 I N 0.959 121.531 120.570 0.003 0.000 2.439 266 I HA -0.141 4.017 4.170 -0.020 0.000 0.251 266 I C 2.658 178.800 176.117 0.043 0.000 1.139 266 I CA 0.941 62.249 61.300 0.014 0.000 1.438 266 I CB -0.513 37.493 38.000 0.011 0.000 1.085 266 I HN 0.263 nan 8.210 nan 0.000 0.427 267 T N 0.314 114.904 114.554 0.060 0.000 2.665 267 T HA -0.188 4.150 4.350 -0.020 0.000 0.268 267 T C 1.769 176.586 174.700 0.195 0.000 1.035 267 T CA 1.309 63.482 62.100 0.121 0.000 1.151 267 T CB -0.185 68.754 68.868 0.117 0.000 0.862 267 T HN 0.306 nan 8.240 nan 0.000 0.438 268 E N 0.722 120.992 120.200 0.117 0.000 2.208 268 E HA 0.002 4.340 4.350 -0.020 0.000 0.193 268 E C 2.179 178.846 176.600 0.112 0.000 0.988 268 E CA 0.333 56.804 56.400 0.118 0.000 0.828 268 E CB -0.416 29.304 29.700 0.032 0.000 0.763 268 E HN 0.339 nan 8.360 nan 0.000 0.478 269 L N 0.846 122.106 121.223 0.062 0.000 2.046 269 L HA -0.155 4.173 4.340 -0.020 0.000 0.208 269 L C 2.141 179.042 176.870 0.051 0.000 1.077 269 L CA 1.449 56.307 54.840 0.030 0.000 0.747 269 L CB -0.503 41.557 42.059 0.002 0.000 0.896 269 L HN 0.049 nan 8.230 nan 0.000 0.432 270 L N -1.968 119.293 121.223 0.062 0.000 2.046 270 L HA -0.242 4.086 4.340 -0.020 0.000 0.208 270 L C 2.475 179.346 176.870 0.001 0.000 1.077 270 L CA 1.427 56.270 54.840 0.005 0.000 0.747 270 L CB -0.874 41.155 42.059 -0.050 0.000 0.896 270 L HN 0.239 nan 8.230 nan 0.000 0.432 271 Y N 0.351 120.672 120.300 0.035 0.000 2.224 271 Y HA -0.199 4.338 4.550 -0.020 0.000 0.289 271 Y C 2.545 178.486 175.900 0.069 0.000 1.146 271 Y CA 1.317 59.463 58.100 0.077 0.000 1.182 271 Y CB -0.323 38.168 38.460 0.051 0.000 0.983 271 Y HN 0.238 nan 8.280 nan 0.000 0.524 272 N N -0.942 117.856 118.700 0.163 0.000 2.188 272 N HA -0.128 4.600 4.740 -0.020 0.000 0.184 272 N C 1.779 177.317 175.510 0.047 0.000 1.018 272 N CA 1.773 54.867 53.050 0.074 0.000 0.858 272 N CB -0.656 37.847 38.487 0.027 0.000 0.989 272 N HN 0.239 nan 8.380 nan 0.000 0.426 273 T N 0.526 115.114 114.554 0.057 0.000 2.746 273 T HA -0.106 4.232 4.350 -0.020 0.000 0.267 273 T C 1.585 176.334 174.700 0.082 0.000 1.039 273 T CA 0.698 62.834 62.100 0.060 0.000 1.142 273 T CB -0.412 68.488 68.868 0.054 0.000 0.866 273 T HN 0.170 nan 8.240 nan 0.000 0.444 274 F N 1.930 121.810 119.950 -0.115 0.000 2.134 274 F HA -0.071 4.444 4.527 -0.020 0.000 0.299 274 F C 2.548 178.230 175.800 -0.197 0.000 1.097 274 F CA 1.248 59.134 58.000 -0.190 0.000 1.264 274 F CB -0.658 38.198 39.000 -0.240 0.000 1.001 274 F HN 0.141 nan 8.300 nan 0.000 0.479 275 Q N -0.449 119.265 119.800 -0.144 0.000 2.050 275 Q HA -0.221 4.107 4.340 -0.020 0.000 0.202 275 Q C 2.446 178.325 176.000 -0.202 0.000 0.980 275 Q CA 2.457 58.123 55.803 -0.228 0.000 0.840 275 Q CB -0.538 28.149 28.738 -0.085 0.000 0.898 275 Q HN 0.500 nan 8.270 nan 0.000 0.424 276 C N 0.374 119.612 119.300 -0.102 0.000 2.398 276 C HA -0.169 4.280 4.460 -0.020 0.000 0.276 276 C C 2.897 177.831 174.990 -0.092 0.000 1.222 276 C CA 0.957 59.941 59.018 -0.057 0.000 1.746 276 C CB -1.497 26.254 27.740 0.019 0.000 2.039 276 C HN 0.733 nan 8.230 nan 0.000 0.470 277 A N -0.081 122.630 122.820 -0.181 0.000 1.883 277 A HA -0.259 4.049 4.320 -0.020 0.000 0.217 277 A C 2.083 179.475 177.584 -0.319 0.000 1.186 277 A CA 1.855 53.642 52.037 -0.417 0.000 0.624 277 A CB -0.656 18.032 19.000 -0.520 0.000 0.822 277 A HN 0.775 nan 8.150 nan 0.000 0.444 278 Q N -1.378 118.134 119.800 -0.480 0.000 2.079 278 Q HA -0.181 4.147 4.340 -0.020 0.000 0.200 278 Q C 2.095 177.973 176.000 -0.203 0.000 0.974 278 Q CA 1.529 57.053 55.803 -0.463 0.000 0.840 278 Q CB -0.104 28.186 28.738 -0.746 0.000 0.898 278 Q HN 0.736 nan 8.270 nan 0.000 0.430 279 E N 0.864 120.955 120.200 -0.181 0.000 2.152 279 E HA -0.081 4.257 4.350 -0.020 0.000 0.192 279 E C 1.696 178.268 176.600 -0.048 0.000 0.983 279 E CA 0.573 56.912 56.400 -0.101 0.000 0.818 279 E CB -0.019 29.625 29.700 -0.094 0.000 0.758 279 E HN 0.257 nan 8.360 nan 0.000 0.467 280 L N 0.535 121.741 121.223 -0.029 0.000 2.201 280 L HA -0.077 4.251 4.340 -0.020 0.000 0.212 280 L C 1.300 178.191 176.870 0.035 0.000 1.105 280 L CA 0.814 55.667 54.840 0.021 0.000 0.775 280 L CB -0.155 41.956 42.059 0.086 0.000 0.913 280 L HN 0.136 nan 8.230 nan 0.000 0.440 281 N N -0.596 118.124 118.700 0.033 0.000 2.238 281 N HA 0.128 4.856 4.740 -0.020 0.000 0.222 281 N C 0.323 175.868 175.510 0.058 0.000 1.133 281 N CA -0.009 53.078 53.050 0.063 0.000 0.854 281 N CB 0.671 39.223 38.487 0.108 0.000 1.041 281 N HN 0.277 nan 8.380 nan 0.000 0.510 282 R N 0.000 120.516 120.500 0.027 0.000 2.786 282 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 282 R CA 0.000 56.114 56.100 0.023 0.000 0.921 282 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535