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 3h81_1_A DATA FIRST_RESID 23 DATA SEQUENCE TYETILVERD QRVGIITLNR PQALNALNSQ VMNEVTSAAT ELDDDPDIGA DATA SEQUENCE IIITGSAKAF AAGADIKEMA DLTFADAFTA DFFATWGKLA AVRTPTIAAV DATA SEQUENCE AGYALGGGCE LAMMCDVLIA ADTAKFGQPE IKLGVLPGMG GSQRLTRAIG DATA SEQUENCE KAKAMDLILT GRTMDAAEAE RSGLVSRVVP ADDLLTEARA TATTISQMSA DATA SEQUENCE SAARMAKEAV NRAFESSLSE GLLYERRLFH SAFATEDQSE GMAAFIEKRA DATA SEQUENCE PQFTHR 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 23 T HA 0.000 nan 4.350 nan 0.000 0.228 23 T C 0.000 174.455 174.700 -0.408 0.000 1.109 23 T CA 0.000 61.920 62.100 -0.299 0.000 1.349 23 T CB 0.000 68.770 68.868 -0.164 0.000 0.612 24 Y N 0.995 121.286 120.300 -0.015 0.000 2.446 24 Y HA 0.495 5.046 4.550 0.001 0.000 0.338 24 Y C 1.541 177.432 175.900 -0.015 0.000 1.055 24 Y CA -0.867 57.222 58.100 -0.018 0.000 1.101 24 Y CB 1.690 40.139 38.460 -0.019 0.000 1.221 24 Y HN 0.592 nan 8.280 nan 0.000 0.460 25 E N -0.022 120.269 120.200 0.151 0.000 2.276 25 E HA -0.060 4.290 4.350 0.001 0.000 0.193 25 E C 1.213 177.851 176.600 0.064 0.000 0.983 25 E CA 1.191 57.638 56.400 0.078 0.000 0.861 25 E CB 0.364 30.094 29.700 0.049 0.000 0.817 25 E HN 0.800 nan 8.360 nan 0.000 0.485 26 T N -1.667 112.926 114.554 0.065 0.000 3.003 26 T HA 0.254 4.605 4.350 0.001 0.000 0.261 26 T C 0.601 175.297 174.700 -0.007 0.000 1.003 26 T CA -0.470 61.643 62.100 0.023 0.000 0.917 26 T CB -0.119 68.756 68.868 0.012 0.000 1.084 26 T HN 0.127 nan 8.240 nan 0.000 0.522 27 I N -1.423 119.141 120.570 -0.010 0.000 3.074 27 I HA 0.758 4.929 4.170 0.001 0.000 0.310 27 I C -1.739 174.369 176.117 -0.014 0.000 1.153 27 I CA -2.092 59.167 61.300 -0.068 0.000 0.993 27 I CB 2.252 40.132 38.000 -0.200 0.000 1.237 27 I HN -0.120 nan 8.210 nan 0.000 0.443 28 L N 3.637 124.844 121.223 -0.027 0.000 2.346 28 L HA 0.739 5.080 4.340 0.001 0.000 0.274 28 L C -0.876 175.989 176.870 -0.009 0.000 1.007 28 L CA -1.111 53.739 54.840 0.017 0.000 0.818 28 L CB 2.078 44.147 42.059 0.017 0.000 1.284 28 L HN 0.385 nan 8.230 nan 0.000 0.424 29 V N 1.898 121.836 119.914 0.041 0.000 2.531 29 V HA 0.460 4.580 4.120 0.001 0.000 0.301 29 V C -0.615 175.505 176.094 0.044 0.000 1.034 29 V CA -0.582 61.736 62.300 0.030 0.000 0.865 29 V CB 1.897 33.760 31.823 0.067 0.000 0.995 29 V HN 0.747 nan 8.190 nan 0.000 0.424 30 E N 3.284 123.500 120.200 0.027 0.000 2.317 30 E HA 0.707 5.058 4.350 0.001 0.000 0.270 30 E C -1.026 175.588 176.600 0.023 0.000 0.885 30 E CA -0.922 55.494 56.400 0.027 0.000 0.760 30 E CB 2.798 32.511 29.700 0.021 0.000 1.227 30 E HN 0.536 nan 8.360 nan 0.000 0.434 31 R N 1.391 121.904 120.500 0.023 0.000 2.480 31 R HA 0.383 4.724 4.340 0.001 0.000 0.306 31 R C -1.426 174.884 176.300 0.018 0.000 0.958 31 R CA -0.773 55.338 56.100 0.019 0.000 0.861 31 R CB 1.321 31.633 30.300 0.020 0.000 1.171 31 R HN 0.359 nan 8.270 nan 0.000 0.445 32 D N 3.104 123.514 120.400 0.017 0.000 2.473 32 D HA 0.169 4.810 4.640 0.001 0.000 0.253 32 D C 0.012 176.323 176.300 0.019 0.000 1.233 32 D CA -0.110 53.901 54.000 0.018 0.000 0.908 32 D CB 0.674 41.484 40.800 0.018 0.000 1.170 32 D HN 0.630 nan 8.370 nan 0.000 0.558 33 Q N 1.697 121.509 119.800 0.020 0.000 2.015 33 Q HA -0.337 4.003 4.340 0.001 0.000 0.393 33 Q C 0.409 176.419 176.000 0.017 0.000 0.701 33 Q CA 1.709 57.525 55.803 0.023 0.000 0.921 33 Q CB -0.704 28.051 28.738 0.029 0.000 2.909 33 Q HN 0.543 nan 8.270 nan 0.000 0.814 34 R N 0.393 120.904 120.500 0.017 0.000 2.426 34 R HA 0.302 4.642 4.340 0.001 0.000 0.263 34 R C -0.641 175.657 176.300 -0.003 0.000 0.961 34 R CA -0.109 55.990 56.100 -0.001 0.000 1.086 34 R CB 0.746 31.042 30.300 -0.006 0.000 1.186 34 R HN 0.035 nan 8.270 nan 0.000 0.537 35 V N 0.386 120.305 119.914 0.007 0.000 2.417 35 V HA 0.492 4.612 4.120 0.001 0.000 0.291 35 V C 0.435 176.535 176.094 0.010 0.000 1.024 35 V CA -0.929 61.376 62.300 0.009 0.000 0.861 35 V CB 1.698 33.531 31.823 0.015 0.000 0.985 35 V HN 0.242 nan 8.190 nan 0.000 0.436 36 G N 4.641 113.446 108.800 0.008 0.000 2.371 36 G HA2 0.766 4.726 3.960 0.001 0.000 0.326 36 G HA3 0.766 4.726 3.960 0.001 0.000 0.326 36 G C -0.921 173.986 174.900 0.012 0.000 1.127 36 G CA -0.505 44.601 45.100 0.010 0.000 0.885 36 G HN 0.611 nan 8.290 nan 0.000 0.477 37 I N 2.071 122.648 120.570 0.011 0.000 2.447 37 I HA 0.322 4.492 4.170 0.001 0.000 0.287 37 I C -0.643 175.471 176.117 -0.004 0.000 1.023 37 I CA -0.575 60.731 61.300 0.011 0.000 1.083 37 I CB 2.227 40.237 38.000 0.016 0.000 1.245 37 I HN 0.208 nan 8.210 nan 0.000 0.434 38 I N 5.470 126.032 120.570 -0.013 0.000 2.330 38 I HA 0.284 4.454 4.170 0.001 0.000 0.289 38 I C -0.184 175.905 176.117 -0.046 0.000 1.001 38 I CA -0.138 61.132 61.300 -0.050 0.000 1.193 38 I CB 1.586 39.546 38.000 -0.068 0.000 1.345 38 I HN 0.500 nan 8.210 nan 0.000 0.461 39 T N 7.206 121.728 114.554 -0.054 0.000 2.770 39 T HA 0.458 4.809 4.350 0.001 0.000 0.283 39 T C 0.134 174.785 174.700 -0.082 0.000 0.988 39 T CA -0.560 61.507 62.100 -0.054 0.000 0.957 39 T CB 0.836 69.688 68.868 -0.026 0.000 0.930 39 T HN 0.282 nan 8.240 nan 0.000 0.443 40 L N 3.669 124.817 121.223 -0.124 0.000 2.453 40 L HA 0.270 4.610 4.340 0.001 0.000 0.272 40 L C 0.804 177.628 176.870 -0.078 0.000 1.182 40 L CA -0.175 54.590 54.840 -0.125 0.000 0.858 40 L CB 0.107 42.045 42.059 -0.202 0.000 1.120 40 L HN 0.602 nan 8.230 nan 0.000 0.474 41 N N 2.815 121.484 118.700 -0.050 0.000 2.703 41 N HA 0.200 4.941 4.740 0.001 0.000 0.283 41 N C -0.728 174.775 175.510 -0.012 0.000 1.851 41 N CA -0.324 52.711 53.050 -0.024 0.000 0.826 41 N CB 0.439 38.920 38.487 -0.010 0.000 1.239 41 N HN 0.448 nan 8.380 nan 0.000 0.495 42 R N 1.022 121.513 120.500 -0.016 0.000 2.835 42 R HA 0.271 4.611 4.340 0.001 0.000 0.290 42 R C -1.774 174.525 176.300 -0.002 0.000 1.410 42 R CA -1.337 54.761 56.100 -0.004 0.000 1.590 42 R CB 1.120 31.420 30.300 0.000 0.000 1.288 42 R HN 0.265 nan 8.270 nan 0.000 0.637 43 P HA -0.261 nan 4.420 nan 0.000 0.219 43 P C 1.186 178.492 177.300 0.009 0.000 1.146 43 P CA 1.242 64.346 63.100 0.005 0.000 0.808 43 P CB 0.339 32.042 31.700 0.006 0.000 0.779 44 Q N 0.597 120.402 119.800 0.009 0.000 2.291 44 Q HA -0.072 4.269 4.340 0.001 0.000 0.206 44 Q C 1.292 177.298 176.000 0.010 0.000 0.976 44 Q CA 1.971 57.780 55.803 0.010 0.000 0.875 44 Q CB -0.955 27.789 28.738 0.010 0.000 0.927 44 Q HN 0.230 nan 8.270 nan 0.000 0.450 45 A N 0.569 123.395 122.820 0.010 0.000 2.637 45 A HA 0.451 4.771 4.320 0.001 0.000 0.293 45 A C 0.427 178.015 177.584 0.006 0.000 1.216 45 A CA -0.499 51.543 52.037 0.009 0.000 0.956 45 A CB -0.010 18.999 19.000 0.014 0.000 1.174 45 A HN 0.331 nan 8.150 nan 0.000 0.525 46 L N -0.105 121.124 121.223 0.011 0.000 3.742 46 L HA -0.303 4.037 4.340 0.001 0.000 0.431 46 L C 0.033 176.908 176.870 0.008 0.000 1.220 46 L CA 0.405 55.257 54.840 0.021 0.000 0.863 46 L CB -1.757 40.319 42.059 0.028 0.000 1.751 46 L HN 0.685 nan 8.230 nan 0.000 0.922 47 N N -2.445 116.250 118.700 -0.008 0.000 2.725 47 N HA -0.188 4.553 4.740 0.001 0.000 0.249 47 N C 0.632 176.125 175.510 -0.029 0.000 1.103 47 N CA 1.271 54.300 53.050 -0.036 0.000 0.707 47 N CB -0.671 37.767 38.487 -0.081 0.000 1.043 47 N HN 0.723 nan 8.380 nan 0.000 0.553 48 A N 0.245 123.064 122.820 -0.001 0.000 2.540 48 A HA 0.293 4.613 4.320 0.001 0.000 0.239 48 A C 0.949 178.558 177.584 0.041 0.000 1.061 48 A CA 0.097 52.144 52.037 0.017 0.000 0.758 48 A CB 0.295 19.312 19.000 0.029 0.000 0.991 48 A HN 0.341 nan 8.150 nan 0.000 0.502 49 L N 2.394 123.657 121.223 0.066 0.000 2.418 49 L HA 0.385 4.725 4.340 0.001 0.000 0.265 49 L C 0.443 177.425 176.870 0.187 0.000 1.143 49 L CA -0.508 54.418 54.840 0.144 0.000 0.809 49 L CB 0.591 42.753 42.059 0.171 0.000 1.124 49 L HN 1.041 nan 8.230 nan 0.000 0.456 50 N N -1.575 117.248 118.700 0.204 0.000 3.243 50 N HA 0.169 4.910 4.740 0.001 0.000 0.280 50 N C 0.235 175.833 175.510 0.146 0.000 1.545 50 N CA -0.247 52.920 53.050 0.196 0.000 0.854 50 N CB 0.562 39.127 38.487 0.130 0.000 1.612 50 N HN 0.404 nan 8.380 nan 0.000 0.577 51 S N -1.110 114.641 115.700 0.084 0.000 2.370 51 S HA -0.301 4.169 4.470 0.001 0.000 0.226 51 S C 1.567 176.128 174.600 -0.066 0.000 1.033 51 S CA 1.669 59.853 58.200 -0.027 0.000 1.011 51 S CB -0.660 62.538 63.200 -0.002 0.000 0.852 51 S HN 0.691 nan 8.310 nan 0.000 0.457 52 Q N 0.731 120.521 119.800 -0.016 0.000 2.084 52 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 52 Q C 2.137 178.108 176.000 -0.049 0.000 0.978 52 Q CA 1.863 57.652 55.803 -0.025 0.000 0.844 52 Q CB -0.305 28.438 28.738 0.008 0.000 0.898 52 Q HN 0.533 nan 8.270 nan 0.000 0.426 53 V N 1.163 121.065 119.914 -0.021 0.000 2.343 53 V HA -0.310 3.810 4.120 0.001 0.000 0.247 53 V C 2.392 178.389 176.094 -0.161 0.000 1.051 53 V CA 2.010 64.296 62.300 -0.024 0.000 1.036 53 V CB -0.672 31.197 31.823 0.076 0.000 0.654 53 V HN 0.547 nan 8.190 nan 0.000 0.451 54 M N 0.515 119.926 119.600 -0.314 0.000 2.065 54 M HA -0.229 4.252 4.480 0.001 0.000 0.259 54 M C 2.136 178.018 176.300 -0.696 0.000 1.069 54 M CA 2.169 56.857 55.300 -1.020 0.000 1.110 54 M CB -0.370 31.604 32.600 -1.043 0.000 1.328 54 M HN 0.364 nan 8.290 nan 0.000 0.405 55 N N 0.504 118.976 118.700 -0.381 0.000 2.188 55 N HA -0.142 4.598 4.740 0.001 0.000 0.184 55 N C 1.527 176.940 175.510 -0.162 0.000 1.018 55 N CA 1.609 54.514 53.050 -0.241 0.000 0.858 55 N CB -0.339 38.063 38.487 -0.141 0.000 0.989 55 N HN 0.583 nan 8.380 nan 0.000 0.426 56 E N 0.271 120.388 120.200 -0.138 0.000 2.051 56 E HA -0.029 4.321 4.350 0.001 0.000 0.189 56 E C 2.033 178.480 176.600 -0.256 0.000 0.979 56 E CA 0.540 56.877 56.400 -0.106 0.000 0.803 56 E CB 0.081 29.744 29.700 -0.063 0.000 0.761 56 E HN 0.020 nan 8.360 nan 0.000 0.451 57 V N 1.862 121.634 119.914 -0.235 0.000 2.287 57 V HA -0.289 3.831 4.120 0.001 0.000 0.248 57 V C 2.771 178.782 176.094 -0.138 0.000 1.053 57 V CA 2.364 64.560 62.300 -0.174 0.000 1.027 57 V CB -1.076 30.735 31.823 -0.021 0.000 0.646 57 V HN 0.507 nan 8.190 nan 0.000 0.447 58 T N -2.590 111.853 114.554 -0.186 0.000 2.821 58 T HA -0.205 4.145 4.350 0.001 0.000 0.267 58 T C 2.053 176.707 174.700 -0.077 0.000 1.046 58 T CA 1.708 63.733 62.100 -0.124 0.000 1.139 58 T CB -0.489 68.266 68.868 -0.188 0.000 0.871 58 T HN 0.432 nan 8.240 nan 0.000 0.454 59 S N 1.719 117.376 115.700 -0.072 0.000 2.356 59 S HA 0.019 4.490 4.470 0.001 0.000 0.223 59 S C 2.487 177.105 174.600 0.030 0.000 1.032 59 S CA 1.316 59.518 58.200 0.004 0.000 1.005 59 S CB -0.982 62.265 63.200 0.079 0.000 0.867 59 S HN 0.728 nan 8.310 nan 0.000 0.449 60 A N 1.545 124.343 122.820 -0.037 0.000 1.877 60 A HA 0.202 4.522 4.320 0.001 0.000 0.216 60 A C 2.526 180.096 177.584 -0.024 0.000 1.186 60 A CA 1.967 53.975 52.037 -0.049 0.000 0.620 60 A CB -1.514 17.303 19.000 -0.305 0.000 0.822 60 A HN 0.838 nan 8.150 nan 0.000 0.443 61 A N -1.084 121.713 122.820 -0.038 0.000 1.902 61 A HA -0.091 4.230 4.320 0.001 0.000 0.217 61 A C 2.308 179.894 177.584 0.002 0.000 1.181 61 A CA 2.332 54.363 52.037 -0.010 0.000 0.623 61 A CB -1.281 17.722 19.000 0.005 0.000 0.818 61 A HN 0.436 nan 8.150 nan 0.000 0.443 62 T N -0.621 113.933 114.554 0.001 0.000 2.746 62 T HA -0.147 4.204 4.350 0.001 0.000 0.267 62 T C 1.867 176.574 174.700 0.011 0.000 1.039 62 T CA 1.549 63.652 62.100 0.005 0.000 1.142 62 T CB -0.211 68.657 68.868 0.001 0.000 0.866 62 T HN 0.715 nan 8.240 nan 0.000 0.444 63 E N 0.636 120.850 120.200 0.022 0.000 2.077 63 E HA -0.106 4.245 4.350 0.001 0.000 0.193 63 E C 2.132 178.744 176.600 0.021 0.000 0.989 63 E CA 0.886 57.303 56.400 0.029 0.000 0.800 63 E CB -0.218 29.515 29.700 0.055 0.000 0.746 63 E HN 0.430 nan 8.360 nan 0.000 0.452 64 L N 0.732 121.966 121.223 0.018 0.000 2.046 64 L HA -0.186 4.154 4.340 0.001 0.000 0.208 64 L C 2.402 179.272 176.870 0.001 0.000 1.077 64 L CA 1.354 56.200 54.840 0.010 0.000 0.747 64 L CB -0.397 41.666 42.059 0.007 0.000 0.896 64 L HN 0.209 nan 8.230 nan 0.000 0.432 65 D N 0.084 120.485 120.400 0.002 0.000 2.149 65 D HA -0.200 4.440 4.640 0.001 0.000 0.198 65 D C 1.520 177.817 176.300 -0.004 0.000 0.990 65 D CA 1.154 55.153 54.000 -0.002 0.000 0.839 65 D CB 0.046 40.848 40.800 0.003 0.000 0.948 65 D HN 0.213 nan 8.370 nan 0.000 0.460 66 D N -0.152 120.248 120.400 0.000 0.000 2.340 66 D HA -0.027 4.614 4.640 0.001 0.000 0.220 66 D C -0.106 176.192 176.300 -0.003 0.000 1.039 66 D CA 0.196 54.196 54.000 -0.000 0.000 0.866 66 D CB -0.126 40.677 40.800 0.004 0.000 0.913 66 D HN 0.219 nan 8.370 nan 0.000 0.523 67 D N 1.185 121.582 120.400 -0.005 0.000 2.339 67 D HA 0.053 4.693 4.640 0.001 0.000 0.241 67 D C -1.448 174.839 176.300 -0.022 0.000 1.183 67 D CA -1.937 52.059 54.000 -0.007 0.000 0.859 67 D CB 1.850 42.648 40.800 -0.003 0.000 1.067 67 D HN -0.030 nan 8.370 nan 0.000 0.484 68 P HA -0.044 nan 4.420 nan 0.000 0.230 68 P C 0.191 177.455 177.300 -0.060 0.000 1.158 68 P CA 0.540 63.619 63.100 -0.035 0.000 0.769 68 P CB 0.540 32.236 31.700 -0.008 0.000 0.807 69 D N -0.455 119.923 120.400 -0.036 0.000 2.325 69 D HA 0.107 4.747 4.640 0.001 0.000 0.225 69 D C 0.464 176.736 176.300 -0.047 0.000 1.096 69 D CA 0.325 54.305 54.000 -0.035 0.000 0.844 69 D CB 0.513 41.311 40.800 -0.004 0.000 0.925 69 D HN 0.189 nan 8.370 nan 0.000 0.513 70 I N 0.244 120.778 120.570 -0.061 0.000 2.406 70 I HA 0.253 4.424 4.170 0.001 0.000 0.290 70 I C 1.307 177.374 176.117 -0.084 0.000 0.999 70 I CA -0.415 60.854 61.300 -0.053 0.000 1.124 70 I CB 1.857 39.842 38.000 -0.026 0.000 1.289 70 I HN -0.158 nan 8.210 nan 0.000 0.441 71 G N 4.203 112.955 108.800 -0.080 0.000 3.228 71 G HA2 0.586 4.547 3.960 0.001 0.000 0.245 71 G HA3 0.586 4.547 3.960 0.001 0.000 0.245 71 G C 0.217 175.093 174.900 -0.041 0.000 1.051 71 G CA 0.300 45.347 45.100 -0.089 0.000 0.809 71 G HN 0.713 nan 8.290 nan 0.000 0.531 72 A N -0.076 122.730 122.820 -0.022 0.000 2.594 72 A HA 0.728 5.049 4.320 0.001 0.000 0.296 72 A C -1.838 175.747 177.584 0.002 0.000 1.061 72 A CA -0.495 51.539 52.037 -0.005 0.000 0.689 72 A CB 1.058 20.059 19.000 0.003 0.000 1.280 72 A HN 0.152 nan 8.150 nan 0.000 0.406 73 I N 2.145 122.721 120.570 0.010 0.000 2.447 73 I HA 0.418 4.588 4.170 0.001 0.000 0.287 73 I C -0.806 175.327 176.117 0.027 0.000 1.023 73 I CA -0.301 61.008 61.300 0.016 0.000 1.083 73 I CB 1.826 39.835 38.000 0.015 0.000 1.245 73 I HN 0.530 nan 8.210 nan 0.000 0.434 74 I N 6.756 127.345 120.570 0.032 0.000 2.359 74 I HA 0.446 4.617 4.170 0.001 0.000 0.294 74 I C -0.370 175.784 176.117 0.061 0.000 0.987 74 I CA -0.534 60.795 61.300 0.049 0.000 1.225 74 I CB 1.553 39.580 38.000 0.045 0.000 1.366 74 I HN 0.359 nan 8.210 nan 0.000 0.466 75 I N 4.996 125.629 120.570 0.105 0.000 2.404 75 I HA 0.450 4.621 4.170 0.001 0.000 0.293 75 I C -0.036 176.225 176.117 0.240 0.000 0.992 75 I CA -0.138 61.239 61.300 0.128 0.000 1.149 75 I CB 2.040 40.136 38.000 0.160 0.000 1.315 75 I HN 0.519 nan 8.210 nan 0.000 0.446 76 T N 3.124 117.746 114.554 0.114 0.000 2.821 76 T HA 0.692 5.043 4.350 0.001 0.000 0.306 76 T C -0.194 174.463 174.700 -0.072 0.000 1.313 76 T CA -0.272 61.927 62.100 0.165 0.000 1.012 76 T CB 1.847 70.799 68.868 0.141 0.000 1.298 76 T HN 0.765 nan 8.240 nan 0.000 0.502 77 G N 1.133 109.915 108.800 -0.029 0.000 3.247 77 G HA2 0.661 4.622 3.960 0.001 0.000 0.163 77 G HA3 0.661 4.622 3.960 0.001 0.000 0.163 77 G C 0.062 174.958 174.900 -0.005 0.000 1.206 77 G CA 0.163 45.203 45.100 -0.100 0.000 0.918 77 G HN 1.112 nan 8.290 nan 0.000 0.625 78 S N -1.218 114.484 115.700 0.004 0.000 2.745 78 S HA 0.592 5.062 4.470 0.001 0.000 0.292 78 S C 1.508 176.121 174.600 0.022 0.000 1.133 78 S CA 0.513 58.721 58.200 0.013 0.000 0.998 78 S CB 1.470 64.675 63.200 0.008 0.000 1.087 78 S HN 1.294 nan 8.310 nan 0.000 0.551 79 A N 0.637 123.462 122.820 0.009 0.000 2.019 79 A HA 0.123 4.443 4.320 0.001 0.000 0.219 79 A C 2.250 179.820 177.584 -0.024 0.000 1.164 79 A CA 1.892 53.926 52.037 -0.006 0.000 0.644 79 A CB -1.587 17.407 19.000 -0.009 0.000 0.805 79 A HN 1.170 nan 8.150 nan 0.000 0.449 80 K N -1.094 119.301 120.400 -0.008 0.000 2.211 80 K HA 0.627 4.947 4.320 0.001 0.000 0.201 80 K C 0.714 177.324 176.600 0.017 0.000 1.052 80 K CA 1.375 57.657 56.287 -0.008 0.000 0.973 80 K CB -0.486 32.034 32.500 0.032 0.000 0.766 80 K HN 1.488 nan 8.250 nan 0.000 0.466 81 A N -0.855 121.997 122.820 0.052 0.000 2.480 81 A HA 0.601 4.922 4.320 0.001 0.000 0.289 81 A C 0.127 177.770 177.584 0.099 0.000 1.044 81 A CA -0.590 51.511 52.037 0.106 0.000 0.761 81 A CB 0.438 19.527 19.000 0.149 0.000 1.289 81 A HN 0.311 nan 8.150 nan 0.000 0.401 82 F N 2.953 122.883 119.950 -0.033 0.000 2.051 82 F HA 0.315 4.843 4.527 0.001 0.000 0.296 82 F C 0.977 176.767 175.800 -0.016 0.000 1.122 82 F CA 2.139 60.119 58.000 -0.035 0.000 1.201 82 F CB 0.193 39.156 39.000 -0.063 0.000 0.978 82 F HN 1.038 nan 8.300 nan 0.000 0.472 83 A N -1.288 121.582 122.820 0.083 0.000 2.518 83 A HA 0.634 4.954 4.320 0.001 0.000 0.295 83 A C 0.071 177.693 177.584 0.062 0.000 1.052 83 A CA -0.150 51.876 52.037 -0.019 0.000 0.824 83 A CB 0.147 19.067 19.000 -0.132 0.000 1.325 83 A HN 0.587 nan 8.150 nan 0.000 0.394 84 A N 1.136 123.975 122.820 0.032 0.000 2.238 84 A HA 0.573 4.893 4.320 0.001 0.000 0.208 84 A C 1.344 178.912 177.584 -0.027 0.000 1.177 84 A CA 1.785 53.822 52.037 0.000 0.000 0.804 84 A CB -0.343 18.626 19.000 -0.052 0.000 0.823 84 A HN 2.723 nan 8.150 nan 0.000 0.482 85 G N -2.221 106.575 108.800 -0.007 0.000 2.373 85 G HA2 0.553 4.513 3.960 0.001 0.000 0.250 85 G HA3 0.553 4.513 3.960 0.001 0.000 0.250 85 G C -0.826 174.087 174.900 0.021 0.000 1.304 85 G CA -0.088 45.011 45.100 -0.003 0.000 0.948 85 G HN 1.288 nan 8.290 nan 0.000 0.474 86 A N -0.714 122.143 122.820 0.061 0.000 2.413 86 A HA 0.734 5.054 4.320 0.001 0.000 0.307 86 A C -1.160 176.502 177.584 0.130 0.000 1.087 86 A CA -0.419 51.696 52.037 0.130 0.000 0.750 86 A CB 1.456 20.590 19.000 0.223 0.000 1.296 86 A HN 0.512 nan 8.150 nan 0.000 0.423 87 D N 0.856 121.344 120.400 0.148 0.000 2.417 87 D HA 0.307 4.948 4.640 0.001 0.000 0.250 87 D C 1.615 177.990 176.300 0.125 0.000 1.166 87 D CA 0.932 55.001 54.000 0.115 0.000 0.881 87 D CB 1.019 41.884 40.800 0.108 0.000 1.164 87 D HN 0.604 nan 8.370 nan 0.000 0.467 88 I N 3.036 123.656 120.570 0.083 0.000 2.252 88 I HA -0.206 3.965 4.170 0.001 0.000 0.245 88 I C 2.513 178.661 176.117 0.051 0.000 1.102 88 I CA 2.266 63.607 61.300 0.069 0.000 1.385 88 I CB -1.679 36.347 38.000 0.043 0.000 1.064 88 I HN 0.556 nan 8.210 nan 0.000 0.414 89 K N 0.508 120.934 120.400 0.043 0.000 2.097 89 K HA -0.351 3.969 4.320 0.001 0.000 0.214 89 K C 1.955 178.563 176.600 0.013 0.000 1.052 89 K CA 2.255 58.557 56.287 0.025 0.000 0.932 89 K CB -1.555 30.962 32.500 0.029 0.000 0.716 89 K HN 0.851 nan 8.250 nan 0.000 0.455 90 E N -0.545 119.680 120.200 0.042 0.000 2.204 90 E HA -0.082 4.268 4.350 0.001 0.000 0.195 90 E C 2.319 178.845 176.600 -0.123 0.000 0.990 90 E CA 1.425 57.836 56.400 0.020 0.000 0.821 90 E CB -0.167 29.632 29.700 0.166 0.000 0.750 90 E HN 0.659 nan 8.360 nan 0.000 0.477 91 M N -0.192 119.356 119.600 -0.087 0.000 2.248 91 M HA 0.047 4.527 4.480 0.001 0.000 0.265 91 M C 2.514 178.725 176.300 -0.147 0.000 1.079 91 M CA 0.796 55.986 55.300 -0.184 0.000 1.150 91 M CB -0.112 32.472 32.600 -0.028 0.000 1.366 91 M HN 0.047 nan 8.290 nan 0.000 0.433 92 A N 1.161 123.938 122.820 -0.071 0.000 2.070 92 A HA -0.148 4.172 4.320 0.001 0.000 0.220 92 A C 1.806 179.349 177.584 -0.069 0.000 1.159 92 A CA 2.176 54.181 52.037 -0.053 0.000 0.656 92 A CB -1.671 17.314 19.000 -0.025 0.000 0.800 92 A HN 0.617 nan 8.150 nan 0.000 0.453 93 D N -1.305 119.040 120.400 -0.093 0.000 2.224 93 D HA 0.387 5.027 4.640 0.001 0.000 0.205 93 D C 0.797 177.037 176.300 -0.100 0.000 0.965 93 D CA 1.584 55.533 54.000 -0.085 0.000 0.852 93 D CB -0.685 40.066 40.800 -0.082 0.000 0.947 93 D HN 0.894 nan 8.370 nan 0.000 0.494 94 L N -0.047 121.087 121.223 -0.148 0.000 2.313 94 L HA 0.878 5.218 4.340 0.001 0.000 0.268 94 L C 1.096 177.911 176.870 -0.092 0.000 1.010 94 L CA -0.180 54.576 54.840 -0.140 0.000 0.814 94 L CB 1.187 43.109 42.059 -0.229 0.000 1.304 94 L HN 0.434 nan 8.230 nan 0.000 0.441 95 T N -2.883 111.640 114.554 -0.052 0.000 2.891 95 T HA 0.439 4.790 4.350 0.001 0.000 0.294 95 T C 1.022 175.749 174.700 0.045 0.000 1.065 95 T CA 0.910 63.017 62.100 0.012 0.000 0.936 95 T CB 0.487 69.376 68.868 0.035 0.000 1.415 95 T HN 1.072 nan 8.240 nan 0.000 0.572 96 F N 0.994 120.934 119.950 -0.017 0.000 2.149 96 F HA 0.272 4.800 4.527 0.001 0.000 0.294 96 F C 2.645 178.480 175.800 0.058 0.000 1.095 96 F CA 1.345 59.351 58.000 0.010 0.000 1.276 96 F CB -1.009 37.988 39.000 -0.004 0.000 1.023 96 F HN 0.648 nan 8.300 nan 0.000 0.480 97 A N 0.135 122.963 122.820 0.013 0.000 1.978 97 A HA -0.192 4.129 4.320 0.001 0.000 0.220 97 A C 1.944 179.498 177.584 -0.050 0.000 1.170 97 A CA 2.046 54.064 52.037 -0.032 0.000 0.636 97 A CB -0.957 18.090 19.000 0.079 0.000 0.810 97 A HN 0.505 nan 8.150 nan 0.000 0.448 98 D N 0.040 120.404 120.400 -0.060 0.000 2.123 98 D HA -0.008 4.632 4.640 0.001 0.000 0.200 98 D C 2.300 178.532 176.300 -0.113 0.000 0.976 98 D CA 1.415 55.372 54.000 -0.072 0.000 0.831 98 D CB -0.450 40.306 40.800 -0.073 0.000 0.974 98 D HN 0.423 nan 8.370 nan 0.000 0.469 99 A N 0.854 123.576 122.820 -0.163 0.000 1.877 99 A HA -0.179 4.142 4.320 0.001 0.000 0.216 99 A C 2.092 179.596 177.584 -0.132 0.000 1.186 99 A CA 1.034 52.975 52.037 -0.159 0.000 0.620 99 A CB -1.017 17.888 19.000 -0.158 0.000 0.822 99 A HN 0.231 nan 8.150 nan 0.000 0.443 100 F N 1.320 121.004 119.950 -0.443 0.000 2.134 100 F HA -0.139 4.389 4.527 0.001 0.000 0.299 100 F C 2.441 178.127 175.800 -0.190 0.000 1.097 100 F CA 2.274 60.039 58.000 -0.391 0.000 1.264 100 F CB -0.635 37.976 39.000 -0.649 0.000 1.001 100 F HN 0.198 nan 8.300 nan 0.000 0.479 101 T N 0.351 114.802 114.554 -0.172 0.000 2.777 101 T HA -0.089 4.261 4.350 0.001 0.000 0.266 101 T C 2.145 176.736 174.700 -0.182 0.000 1.040 101 T CA 1.309 63.294 62.100 -0.193 0.000 1.141 101 T CB -0.703 68.133 68.868 -0.054 0.000 0.868 101 T HN 0.343 nan 8.240 nan 0.000 0.444 102 A N 0.805 123.557 122.820 -0.114 0.000 2.066 102 A HA 0.068 4.389 4.320 0.001 0.000 0.218 102 A C 1.032 178.578 177.584 -0.062 0.000 1.157 102 A CA 0.849 52.852 52.037 -0.057 0.000 0.670 102 A CB -0.396 18.616 19.000 0.019 0.000 0.804 102 A HN 0.434 nan 8.150 nan 0.000 0.453 103 D N -2.282 118.052 120.400 -0.110 0.000 2.697 103 D HA -0.192 4.448 4.640 0.001 0.000 0.238 103 D C -0.400 175.922 176.300 0.037 0.000 1.152 103 D CA 0.299 54.253 54.000 -0.078 0.000 0.666 103 D CB -1.874 38.849 40.800 -0.129 0.000 1.037 103 D HN 0.315 nan 8.370 nan 0.000 0.423 104 F N 1.061 120.945 119.950 -0.111 0.000 2.604 104 F HA 0.133 4.661 4.527 0.001 0.000 0.393 104 F C 1.083 176.868 175.800 -0.026 0.000 1.043 104 F CA 0.690 58.588 58.000 -0.170 0.000 1.227 104 F CB -0.081 38.747 39.000 -0.288 0.000 1.016 104 F HN 0.185 nan 8.300 nan 0.000 0.556 105 F N 1.392 121.114 119.950 -0.381 0.000 2.517 105 F HA -0.341 4.186 4.527 0.001 0.000 0.434 105 F C 1.663 177.476 175.800 0.021 0.000 0.564 105 F CA 0.499 58.416 58.000 -0.138 0.000 1.414 105 F CB -2.114 36.895 39.000 0.015 0.000 2.009 105 F HN 0.504 nan 8.300 nan 0.000 0.274 106 A N -0.405 122.498 122.820 0.140 0.000 1.978 106 A HA -0.177 4.144 4.320 0.001 0.000 0.220 106 A C 2.067 179.683 177.584 0.054 0.000 1.170 106 A CA 2.487 54.580 52.037 0.093 0.000 0.636 106 A CB -0.894 18.123 19.000 0.029 0.000 0.810 106 A HN 0.486 nan 8.150 nan 0.000 0.448 107 T N -1.469 113.065 114.554 -0.033 0.000 2.929 107 T HA -0.201 4.149 4.350 0.001 0.000 0.271 107 T C 1.302 175.935 174.700 -0.112 0.000 1.085 107 T CA 1.261 63.290 62.100 -0.119 0.000 1.125 107 T CB -0.430 68.300 68.868 -0.231 0.000 0.874 107 T HN 0.743 nan 8.240 nan 0.000 0.494 108 W N 1.293 122.578 121.300 -0.025 0.000 2.387 108 W HA 0.004 4.665 4.660 0.001 0.000 0.272 108 W C 2.537 179.034 176.519 -0.037 0.000 1.224 108 W CA 0.322 57.640 57.345 -0.045 0.000 1.210 108 W CB -0.546 28.864 29.460 -0.084 0.000 1.125 108 W HN 0.297 nan 8.180 nan 0.000 0.572 109 G N 0.527 109.433 108.800 0.176 0.000 2.462 109 G HA2 -0.275 3.685 3.960 0.001 0.000 0.220 109 G HA3 -0.275 3.685 3.960 0.001 0.000 0.220 109 G C 1.413 176.353 174.900 0.067 0.000 1.121 109 G CA 0.848 46.008 45.100 0.099 0.000 0.758 109 G HN 0.253 nan 8.290 nan 0.000 0.559 110 K N -0.602 119.825 120.400 0.044 0.000 2.211 110 K HA -0.025 4.295 4.320 0.001 0.000 0.204 110 K C 2.259 178.885 176.600 0.044 0.000 1.047 110 K CA 0.748 57.048 56.287 0.022 0.000 0.935 110 K CB -0.182 32.307 32.500 -0.018 0.000 0.728 110 K HN 0.307 nan 8.250 nan 0.000 0.452 111 L N 0.950 122.227 121.223 0.090 0.000 2.072 111 L HA -0.031 4.310 4.340 0.001 0.000 0.205 111 L C 2.161 179.074 176.870 0.071 0.000 1.079 111 L CA 1.586 56.488 54.840 0.103 0.000 0.752 111 L CB -0.667 41.511 42.059 0.198 0.000 0.906 111 L HN 0.082 nan 8.230 nan 0.000 0.436 112 A N -0.521 122.339 122.820 0.067 0.000 2.019 112 A HA -0.028 4.293 4.320 0.001 0.000 0.219 112 A C 2.290 179.893 177.584 0.032 0.000 1.164 112 A CA 1.426 53.486 52.037 0.039 0.000 0.644 112 A CB -0.955 18.063 19.000 0.030 0.000 0.805 112 A HN 0.528 nan 8.150 nan 0.000 0.449 113 A N -0.615 122.225 122.820 0.033 0.000 2.206 113 A HA 0.379 4.699 4.320 0.001 0.000 0.211 113 A C 0.832 178.430 177.584 0.023 0.000 1.158 113 A CA 0.148 52.200 52.037 0.025 0.000 0.761 113 A CB -0.498 18.515 19.000 0.022 0.000 0.801 113 A HN 0.235 nan 8.150 nan 0.000 0.473 114 V N 1.106 121.035 119.914 0.025 0.000 2.540 114 V HA -0.017 4.103 4.120 0.001 0.000 0.297 114 V C 1.403 177.508 176.094 0.018 0.000 1.024 114 V CA 0.337 62.649 62.300 0.020 0.000 1.105 114 V CB 0.482 32.319 31.823 0.023 0.000 0.938 114 V HN 0.588 nan 8.190 nan 0.000 0.482 115 R N 1.981 122.490 120.500 0.014 0.000 2.127 115 R HA 0.032 4.373 4.340 0.001 0.000 0.217 115 R C 0.820 177.124 176.300 0.007 0.000 1.074 115 R CA 0.394 56.502 56.100 0.013 0.000 0.991 115 R CB -0.125 30.183 30.300 0.013 0.000 0.895 115 R HN 0.666 nan 8.270 nan 0.000 0.450 116 T N 3.509 118.063 114.554 0.000 0.000 2.930 116 T HA 0.102 4.452 4.350 0.001 0.000 0.306 116 T C -2.392 172.308 174.700 0.001 0.000 1.045 116 T CA -1.001 61.095 62.100 -0.007 0.000 1.134 116 T CB 1.027 69.887 68.868 -0.014 0.000 0.961 116 T HN -0.088 nan 8.240 nan 0.000 0.545 117 P HA 0.117 nan 4.420 nan 0.000 0.265 117 P C -0.241 177.065 177.300 0.010 0.000 1.193 117 P CA -0.085 63.018 63.100 0.005 0.000 0.765 117 P CB 0.248 31.949 31.700 0.002 0.000 0.823 118 T N 0.795 115.358 114.554 0.016 0.000 2.856 118 T HA 0.766 5.116 4.350 0.001 0.000 0.283 118 T C -0.366 174.347 174.700 0.022 0.000 1.008 118 T CA -0.759 61.355 62.100 0.023 0.000 0.997 118 T CB 0.701 69.588 68.868 0.032 0.000 0.992 118 T HN 0.093 nan 8.240 nan 0.000 0.454 119 I N 2.036 122.624 120.570 0.030 0.000 2.447 119 I HA 0.570 4.740 4.170 0.001 0.000 0.287 119 I C 0.187 176.333 176.117 0.048 0.000 1.023 119 I CA -1.147 60.169 61.300 0.026 0.000 1.083 119 I CB 1.843 39.858 38.000 0.024 0.000 1.245 119 I HN 0.945 nan 8.210 nan 0.000 0.434 120 A N 5.168 128.002 122.820 0.023 0.000 2.309 120 A HA 0.787 5.107 4.320 0.001 0.000 0.290 120 A C 0.133 177.704 177.584 -0.022 0.000 1.206 120 A CA -0.375 51.675 52.037 0.022 0.000 0.850 120 A CB 0.446 19.367 19.000 -0.131 0.000 1.118 120 A HN 0.787 nan 8.150 nan 0.000 0.523 121 A N 3.315 126.176 122.820 0.068 0.000 2.322 121 A HA 0.568 4.889 4.320 0.001 0.000 0.327 121 A C -0.465 177.148 177.584 0.048 0.000 1.394 121 A CA -0.359 51.705 52.037 0.045 0.000 0.921 121 A CB 0.174 19.221 19.000 0.078 0.000 1.153 121 A HN 0.850 nan 8.150 nan 0.000 0.523 122 V N 2.546 122.397 119.914 -0.104 0.000 2.347 122 V HA 0.640 4.761 4.120 0.001 0.000 0.280 122 V C 0.518 176.559 176.094 -0.089 0.000 1.021 122 V CA -0.114 62.064 62.300 -0.203 0.000 0.847 122 V CB 1.001 32.565 31.823 -0.431 0.000 0.990 122 V HN 1.026 nan 8.190 nan 0.000 0.444 123 A N 3.957 126.771 122.820 -0.009 0.000 2.355 123 A HA 0.949 5.269 4.320 0.001 0.000 0.324 123 A C 0.711 178.238 177.584 -0.096 0.000 1.117 123 A CA 0.190 52.195 52.037 -0.053 0.000 0.785 123 A CB 1.209 20.203 19.000 -0.009 0.000 1.254 123 A HN 1.834 nan 8.150 nan 0.000 0.453 124 G N 0.247 108.935 108.800 -0.188 0.000 2.566 124 G HA2 -0.219 3.741 3.960 0.001 0.000 0.280 124 G HA3 -0.219 3.741 3.960 0.001 0.000 0.280 124 G C -0.249 174.450 174.900 -0.335 0.000 1.225 124 G CA 0.544 45.464 45.100 -0.301 0.000 0.966 124 G HN 1.157 nan 8.290 nan 0.000 0.560 125 Y N 1.496 121.738 120.300 -0.095 0.000 2.465 125 Y HA 0.445 4.995 4.550 0.001 0.000 0.331 125 Y C 1.067 176.917 175.900 -0.084 0.000 1.102 125 Y CA 0.419 58.455 58.100 -0.107 0.000 1.358 125 Y CB 1.006 39.435 38.460 -0.052 0.000 1.213 125 Y HN 0.997 nan 8.280 nan 0.000 0.525 126 A N 6.486 129.294 122.820 -0.020 0.000 2.709 126 A HA 0.656 4.977 4.320 0.001 0.000 0.332 126 A C -1.056 176.560 177.584 0.054 0.000 1.241 126 A CA -0.559 51.495 52.037 0.029 0.000 0.782 126 A CB -0.233 18.662 19.000 -0.176 0.000 1.109 126 A HN 0.742 nan 8.150 nan 0.000 0.472 127 L N 1.673 122.941 121.223 0.076 0.000 2.346 127 L HA 0.738 5.078 4.340 0.001 0.000 0.274 127 L C 1.280 178.159 176.870 0.016 0.000 1.007 127 L CA -0.097 54.769 54.840 0.044 0.000 0.818 127 L CB 1.783 43.843 42.059 0.001 0.000 1.284 127 L HN 0.974 nan 8.230 nan 0.000 0.424 128 G N 2.045 110.849 108.800 0.007 0.000 2.629 128 G HA2 -0.355 3.605 3.960 0.001 0.000 0.313 128 G HA3 -0.355 3.605 3.960 0.001 0.000 0.313 128 G C 0.930 175.789 174.900 -0.069 0.000 1.217 128 G CA 0.486 45.574 45.100 -0.021 0.000 0.994 128 G HN 0.991 nan 8.290 nan 0.000 0.549 129 G N 0.444 109.176 108.800 -0.112 0.000 2.475 129 G HA2 0.138 4.099 3.960 0.001 0.000 0.220 129 G HA3 0.138 4.099 3.960 0.001 0.000 0.220 129 G C 1.871 176.646 174.900 -0.208 0.000 1.125 129 G CA 2.120 47.075 45.100 -0.242 0.000 0.755 129 G HN 1.786 nan 8.290 nan 0.000 0.565 130 G N -0.219 108.542 108.800 -0.065 0.000 2.402 130 G HA2 -0.257 3.703 3.960 0.001 0.000 0.216 130 G HA3 -0.257 3.703 3.960 0.001 0.000 0.216 130 G C 1.940 176.928 174.900 0.146 0.000 1.162 130 G CA 1.275 46.420 45.100 0.076 0.000 0.777 130 G HN 0.495 nan 8.290 nan 0.000 0.539 131 C N 0.506 119.848 119.300 0.071 0.000 2.446 131 C HA 0.039 4.500 4.460 0.001 0.000 0.277 131 C C 2.786 177.770 174.990 -0.011 0.000 1.275 131 C CA 1.479 60.553 59.018 0.092 0.000 1.727 131 C CB -0.849 26.954 27.740 0.105 0.000 2.010 131 C HN 0.611 nan 8.230 nan 0.000 0.486 132 E N 0.021 120.162 120.200 -0.099 0.000 2.106 132 E HA -0.205 4.145 4.350 0.001 0.000 0.192 132 E C 1.943 178.407 176.600 -0.226 0.000 0.984 132 E CA 1.233 57.519 56.400 -0.189 0.000 0.806 132 E CB -0.302 29.231 29.700 -0.277 0.000 0.750 132 E HN 0.589 nan 8.360 nan 0.000 0.458 133 L N 1.095 122.174 121.223 -0.240 0.000 2.017 133 L HA -0.126 4.215 4.340 0.001 0.000 0.208 133 L C 2.201 179.075 176.870 0.007 0.000 1.073 133 L CA 2.081 56.800 54.840 -0.202 0.000 0.745 133 L CB -0.712 41.240 42.059 -0.177 0.000 0.894 133 L HN 0.039 nan 8.230 nan 0.000 0.432 134 A N -0.659 122.193 122.820 0.053 0.000 1.902 134 A HA -0.238 4.082 4.320 0.001 0.000 0.217 134 A C 2.283 179.804 177.584 -0.105 0.000 1.181 134 A CA 2.172 54.137 52.037 -0.121 0.000 0.623 134 A CB -0.608 18.201 19.000 -0.319 0.000 0.818 134 A HN 0.558 nan 8.150 nan 0.000 0.443 135 M N -1.275 118.258 119.600 -0.111 0.000 2.374 135 M HA -0.059 4.421 4.480 0.001 0.000 0.264 135 M C 2.113 178.338 176.300 -0.124 0.000 1.067 135 M CA 1.148 56.366 55.300 -0.137 0.000 1.103 135 M CB -0.375 32.132 32.600 -0.154 0.000 1.402 135 M HN 0.426 nan 8.290 nan 0.000 0.444 136 M N -0.762 118.775 119.600 -0.104 0.000 2.374 136 M HA -0.088 4.392 4.480 0.001 0.000 0.264 136 M C 0.855 177.133 176.300 -0.036 0.000 1.067 136 M CA 0.339 55.594 55.300 -0.074 0.000 1.103 136 M CB -0.384 32.180 32.600 -0.061 0.000 1.402 136 M HN 0.266 nan 8.290 nan 0.000 0.444 137 C N 1.129 120.413 119.300 -0.026 0.000 2.580 137 C HA 0.044 4.505 4.460 0.001 0.000 0.371 137 C C 1.692 176.669 174.990 -0.020 0.000 1.308 137 C CA -0.979 58.036 59.018 -0.005 0.000 2.428 137 C CB 0.558 28.305 27.740 0.013 0.000 2.529 137 C HN 0.490 nan 8.230 nan 0.000 0.657 138 D N 0.224 120.622 120.400 -0.004 0.000 2.110 138 D HA 0.001 4.641 4.640 0.001 0.000 0.202 138 D C 0.433 176.728 176.300 -0.008 0.000 0.975 138 D CA 1.359 55.359 54.000 0.001 0.000 0.839 138 D CB -0.043 40.764 40.800 0.012 0.000 0.996 138 D HN 0.298 nan 8.370 nan 0.000 0.464 139 V N 1.310 121.218 119.914 -0.010 0.000 2.547 139 V HA 0.394 4.514 4.120 0.001 0.000 0.299 139 V C -0.139 175.936 176.094 -0.032 0.000 1.040 139 V CA -0.750 61.540 62.300 -0.017 0.000 0.913 139 V CB 2.635 34.455 31.823 -0.005 0.000 0.992 139 V HN 0.045 nan 8.190 nan 0.000 0.449 140 L N 5.539 126.734 121.223 -0.047 0.000 2.415 140 L HA 0.606 4.947 4.340 0.001 0.000 0.268 140 L C -1.145 175.698 176.870 -0.044 0.000 0.984 140 L CA -0.282 54.519 54.840 -0.066 0.000 0.853 140 L CB 1.101 43.096 42.059 -0.107 0.000 1.215 140 L HN 0.571 nan 8.230 nan 0.000 0.419 141 I N 4.511 125.063 120.570 -0.030 0.000 2.321 141 I HA 0.520 4.691 4.170 0.001 0.000 0.291 141 I C 0.240 176.354 176.117 -0.004 0.000 0.998 141 I CA -0.329 60.964 61.300 -0.012 0.000 1.227 141 I CB 1.815 39.813 38.000 -0.003 0.000 1.368 141 I HN 0.618 nan 8.210 nan 0.000 0.466 142 A N 5.244 128.076 122.820 0.021 0.000 2.318 142 A HA 0.836 5.156 4.320 0.001 0.000 0.324 142 A C 0.104 177.697 177.584 0.014 0.000 1.170 142 A CA -0.560 51.504 52.037 0.045 0.000 0.810 142 A CB 1.136 20.232 19.000 0.160 0.000 1.198 142 A HN 0.804 nan 8.150 nan 0.000 0.484 143 A N 1.713 124.524 122.820 -0.014 0.000 2.466 143 A HA 0.379 4.700 4.320 0.001 0.000 0.238 143 A C 0.994 178.564 177.584 -0.024 0.000 1.074 143 A CA 0.343 52.366 52.037 -0.024 0.000 0.774 143 A CB 0.075 19.050 19.000 -0.041 0.000 1.015 143 A HN 0.976 nan 8.150 nan 0.000 0.498 144 D N 0.479 120.866 120.400 -0.021 0.000 2.351 144 D HA -0.156 4.484 4.640 0.001 0.000 0.216 144 D C 1.340 177.613 176.300 -0.044 0.000 0.968 144 D CA 1.665 55.653 54.000 -0.020 0.000 0.899 144 D CB -0.912 39.879 40.800 -0.015 0.000 0.907 144 D HN 0.559 nan 8.370 nan 0.000 0.514 145 T N -3.289 111.221 114.554 -0.073 0.000 3.100 145 T HA 0.385 4.735 4.350 0.001 0.000 0.253 145 T C 1.049 175.637 174.700 -0.186 0.000 1.118 145 T CA -0.030 61.999 62.100 -0.119 0.000 1.058 145 T CB -0.309 68.483 68.868 -0.127 0.000 0.953 145 T HN 0.293 nan 8.240 nan 0.000 0.515 146 A N 1.596 124.307 122.820 -0.182 0.000 2.511 146 A HA 0.464 4.784 4.320 0.001 0.000 0.242 146 A C 0.201 177.563 177.584 -0.369 0.000 1.069 146 A CA -0.143 51.689 52.037 -0.341 0.000 0.763 146 A CB 0.147 18.928 19.000 -0.364 0.000 1.001 146 A HN 0.502 nan 8.150 nan 0.000 0.498 147 K N 1.613 121.713 120.400 -0.501 0.000 2.463 147 K HA 0.512 4.833 4.320 0.001 0.000 0.255 147 K C -1.688 174.691 176.600 -0.368 0.000 0.942 147 K CA -0.087 56.029 56.287 -0.285 0.000 0.814 147 K CB 1.587 34.009 32.500 -0.130 0.000 1.122 147 K HN 0.598 nan 8.250 nan 0.000 0.425 148 F N 0.348 120.307 119.950 0.016 0.000 2.507 148 F HA 0.742 5.270 4.527 0.001 0.000 0.327 148 F C 0.901 176.711 175.800 0.017 0.000 1.068 148 F CA -0.365 57.637 58.000 0.004 0.000 0.965 148 F CB 2.363 41.340 39.000 -0.039 0.000 1.192 148 F HN 0.630 nan 8.300 nan 0.000 0.476 149 G N 0.783 109.700 108.800 0.195 0.000 2.338 149 G HA2 0.414 4.375 3.960 0.001 0.000 0.295 149 G HA3 0.414 4.375 3.960 0.001 0.000 0.295 149 G C -2.194 172.744 174.900 0.062 0.000 1.461 149 G CA -0.855 44.309 45.100 0.106 0.000 0.817 149 G HN 0.307 nan 8.290 nan 0.000 0.556 150 Q N 0.506 120.327 119.800 0.036 0.000 3.064 150 Q HA 0.268 4.608 4.340 0.001 0.000 0.258 150 Q C -2.154 173.855 176.000 0.014 0.000 0.972 150 Q CA -1.477 54.336 55.803 0.016 0.000 0.761 150 Q CB 2.513 31.254 28.738 0.005 0.000 1.281 150 Q HN 0.472 nan 8.270 nan 0.000 0.455 151 P HA 0.044 nan 4.420 nan 0.000 0.255 151 P C 0.531 177.837 177.300 0.010 0.000 1.248 151 P CA 0.278 63.382 63.100 0.008 0.000 0.807 151 P CB 0.685 32.383 31.700 -0.004 0.000 1.150 152 E N -0.011 120.199 120.200 0.016 0.000 2.418 152 E HA -0.087 4.263 4.350 0.001 0.000 0.197 152 E C 1.706 178.323 176.600 0.029 0.000 1.026 152 E CA 0.274 56.690 56.400 0.027 0.000 0.862 152 E CB -0.582 29.144 29.700 0.043 0.000 0.799 152 E HN 0.262 nan 8.360 nan 0.000 0.518 153 I N 1.770 122.354 120.570 0.024 0.000 2.423 153 I HA -0.261 3.910 4.170 0.001 0.000 0.254 153 I C 1.747 177.874 176.117 0.018 0.000 1.151 153 I CA 1.359 62.672 61.300 0.022 0.000 1.421 153 I CB 0.010 38.021 38.000 0.017 0.000 1.079 153 I HN -0.153 nan 8.210 nan 0.000 0.431 154 K N -0.231 120.177 120.400 0.014 0.000 2.209 154 K HA -0.052 4.268 4.320 0.001 0.000 0.204 154 K C 1.601 178.209 176.600 0.012 0.000 1.048 154 K CA 0.984 57.277 56.287 0.010 0.000 0.940 154 K CB -0.296 32.207 32.500 0.006 0.000 0.729 154 K HN 0.299 nan 8.250 nan 0.000 0.451 155 L N -0.128 121.105 121.223 0.017 0.000 2.611 155 L HA 0.165 4.505 4.340 0.001 0.000 0.229 155 L C 0.977 177.861 176.870 0.023 0.000 1.137 155 L CA 0.564 55.416 54.840 0.020 0.000 0.901 155 L CB -0.296 41.779 42.059 0.026 0.000 1.098 155 L HN 0.352 nan 8.230 nan 0.000 0.456 156 G N -0.406 108.408 108.800 0.023 0.000 2.176 156 G HA2 -0.220 3.740 3.960 0.001 0.000 0.252 156 G HA3 -0.220 3.740 3.960 0.001 0.000 0.252 156 G C 0.041 174.962 174.900 0.036 0.000 1.024 156 G CA 0.304 45.419 45.100 0.025 0.000 0.755 156 G HN 0.147 nan 8.290 nan 0.000 0.507 157 V N 0.823 120.764 119.914 0.045 0.000 2.604 157 V HA 0.667 4.788 4.120 0.001 0.000 0.305 157 V C 0.720 176.855 176.094 0.069 0.000 1.043 157 V CA -0.919 61.421 62.300 0.066 0.000 0.888 157 V CB 1.852 33.722 31.823 0.079 0.000 0.995 157 V HN 0.333 nan 8.190 nan 0.000 0.429 158 L N 4.992 126.266 121.223 0.085 0.000 2.416 158 L HA 0.534 4.875 4.340 0.001 0.000 0.262 158 L C -2.128 174.795 176.870 0.088 0.000 1.093 158 L CA -1.833 53.053 54.840 0.077 0.000 0.801 158 L CB 0.709 42.816 42.059 0.081 0.000 1.191 158 L HN 0.430 nan 8.230 nan 0.000 0.459 159 P HA 0.124 nan 4.420 nan 0.000 0.268 159 P C 0.172 177.515 177.300 0.071 0.000 1.204 159 P CA -0.047 63.073 63.100 0.033 0.000 0.768 159 P CB 0.754 32.451 31.700 -0.005 0.000 0.842 160 G N 1.261 110.104 108.800 0.071 0.000 3.695 160 G HA2 0.171 4.131 3.960 0.001 0.000 0.277 160 G HA3 0.171 4.131 3.960 0.001 0.000 0.277 160 G C 0.396 175.283 174.900 -0.021 0.000 1.001 160 G CA -0.105 45.094 45.100 0.166 0.000 0.837 160 G HN 0.397 nan 8.290 nan 0.000 0.492 161 M N 0.570 120.046 119.600 -0.207 0.000 2.705 161 M HA 0.320 4.801 4.480 0.001 0.000 0.387 161 M C 1.297 177.472 176.300 -0.208 0.000 1.204 161 M CA 0.400 55.505 55.300 -0.325 0.000 0.905 161 M CB 1.419 33.622 32.600 -0.661 0.000 1.394 161 M HN 0.249 nan 8.290 nan 0.000 0.515 162 G N -0.198 108.534 108.800 -0.112 0.000 2.175 162 G HA2 -0.237 3.723 3.960 0.001 0.000 0.244 162 G HA3 -0.237 3.723 3.960 0.001 0.000 0.244 162 G C 0.823 175.663 174.900 -0.100 0.000 0.982 162 G CA 0.081 45.126 45.100 -0.091 0.000 0.641 162 G HN 0.564 nan 8.290 nan 0.000 0.527 163 G N 1.182 109.922 108.800 -0.101 0.000 2.440 163 G HA2 -0.027 3.934 3.960 0.001 0.000 0.218 163 G HA3 -0.027 3.934 3.960 0.001 0.000 0.218 163 G C 2.144 177.004 174.900 -0.067 0.000 1.154 163 G CA 2.298 47.345 45.100 -0.088 0.000 0.767 163 G HN 1.684 nan 8.290 nan 0.000 0.552 164 S N -0.473 115.200 115.700 -0.045 0.000 2.447 164 S HA -0.044 4.427 4.470 0.001 0.000 0.233 164 S C 2.109 176.683 174.600 -0.043 0.000 1.006 164 S CA 1.397 59.578 58.200 -0.032 0.000 0.957 164 S CB -0.062 63.132 63.200 -0.010 0.000 0.773 164 S HN 0.351 nan 8.310 nan 0.000 0.507 165 Q N 1.293 121.058 119.800 -0.060 0.000 2.178 165 Q HA 0.256 4.597 4.340 0.001 0.000 0.195 165 Q C 2.406 178.332 176.000 -0.124 0.000 0.960 165 Q CA 0.865 56.623 55.803 -0.074 0.000 0.843 165 Q CB -0.378 28.319 28.738 -0.068 0.000 0.927 165 Q HN 0.591 nan 8.270 nan 0.000 0.487 166 R N 0.211 120.620 120.500 -0.153 0.000 2.093 166 R HA 0.010 4.351 4.340 0.001 0.000 0.224 166 R C 2.277 178.468 176.300 -0.181 0.000 1.101 166 R CA 0.435 56.406 56.100 -0.215 0.000 0.979 166 R CB -0.249 29.920 30.300 -0.218 0.000 0.877 166 R HN 0.076 nan 8.270 nan 0.000 0.441 167 L N 0.862 122.005 121.223 -0.134 0.000 2.017 167 L HA -0.135 4.205 4.340 0.001 0.000 0.208 167 L C 1.949 178.761 176.870 -0.097 0.000 1.073 167 L CA 1.960 56.731 54.840 -0.116 0.000 0.745 167 L CB -0.664 41.343 42.059 -0.086 0.000 0.894 167 L HN 0.065 nan 8.230 nan 0.000 0.432 168 T N -0.541 113.966 114.554 -0.078 0.000 2.720 168 T HA -0.208 4.142 4.350 0.001 0.000 0.268 168 T C 1.994 176.664 174.700 -0.050 0.000 1.037 168 T CA 1.727 63.794 62.100 -0.053 0.000 1.144 168 T CB -0.264 68.581 68.868 -0.038 0.000 0.864 168 T HN 0.330 nan 8.240 nan 0.000 0.444 169 R N 0.670 121.125 120.500 -0.074 0.000 2.148 169 R HA 0.142 4.483 4.340 0.001 0.000 0.227 169 R C 2.702 178.979 176.300 -0.037 0.000 1.103 169 R CA 0.997 57.069 56.100 -0.048 0.000 0.983 169 R CB -0.277 29.942 30.300 -0.135 0.000 0.874 169 R HN 0.371 nan 8.270 nan 0.000 0.451 170 A N 1.317 124.081 122.820 -0.093 0.000 1.855 170 A HA -0.041 4.280 4.320 0.001 0.000 0.213 170 A C 2.006 179.553 177.584 -0.063 0.000 1.195 170 A CA 1.121 53.108 52.037 -0.083 0.000 0.610 170 A CB -0.189 18.728 19.000 -0.139 0.000 0.837 170 A HN 0.413 nan 8.150 nan 0.000 0.444 171 I N -4.888 115.641 120.570 -0.069 0.000 4.139 171 I HA 0.544 4.714 4.170 0.001 0.000 0.335 171 I C 0.753 176.847 176.117 -0.039 0.000 1.327 171 I CA 0.291 61.554 61.300 -0.061 0.000 1.112 171 I CB 0.170 38.123 38.000 -0.078 0.000 1.058 171 I HN 0.493 nan 8.210 nan 0.000 0.396 172 G N 2.423 111.205 108.800 -0.030 0.000 2.662 172 G HA2 -0.232 3.729 3.960 0.001 0.000 0.686 172 G HA3 -0.232 3.729 3.960 0.001 0.000 0.686 172 G C 0.088 174.976 174.900 -0.019 0.000 1.271 172 G CA 0.068 45.157 45.100 -0.018 0.000 0.816 172 G HN 0.335 nan 8.290 nan 0.000 0.608 173 K N 0.206 120.599 120.400 -0.012 0.000 2.026 173 K HA 0.055 4.375 4.320 0.001 0.000 0.208 173 K C 2.985 179.579 176.600 -0.011 0.000 1.048 173 K CA 2.324 58.605 56.287 -0.010 0.000 0.929 173 K CB -0.390 32.106 32.500 -0.006 0.000 0.713 173 K HN 1.051 nan 8.250 nan 0.000 0.439 174 A N 1.477 124.292 122.820 -0.010 0.000 1.883 174 A HA -0.197 4.123 4.320 0.001 0.000 0.217 174 A C 1.952 179.530 177.584 -0.010 0.000 1.186 174 A CA 1.795 53.827 52.037 -0.008 0.000 0.624 174 A CB -0.372 18.623 19.000 -0.007 0.000 0.822 174 A HN 0.304 nan 8.150 nan 0.000 0.444 175 K N -0.693 119.698 120.400 -0.014 0.000 2.103 175 K HA 0.071 4.391 4.320 0.001 0.000 0.204 175 K C 2.325 178.915 176.600 -0.018 0.000 1.052 175 K CA 0.868 57.145 56.287 -0.016 0.000 0.945 175 K CB -0.242 32.244 32.500 -0.023 0.000 0.722 175 K HN 0.432 nan 8.250 nan 0.000 0.443 176 A N 1.370 124.177 122.820 -0.022 0.000 1.898 176 A HA -0.143 4.177 4.320 0.001 0.000 0.216 176 A C 2.120 179.696 177.584 -0.014 0.000 1.181 176 A CA 1.253 53.275 52.037 -0.024 0.000 0.620 176 A CB -0.302 18.679 19.000 -0.031 0.000 0.819 176 A HN 0.115 nan 8.150 nan 0.000 0.442 177 M N -0.256 119.338 119.600 -0.010 0.000 2.117 177 M HA -0.129 4.351 4.480 0.001 0.000 0.262 177 M C 1.841 178.140 176.300 -0.002 0.000 1.065 177 M CA 1.819 57.116 55.300 -0.005 0.000 1.114 177 M CB -1.288 31.310 32.600 -0.004 0.000 1.361 177 M HN 0.524 nan 8.290 nan 0.000 0.408 178 D N 0.548 120.946 120.400 -0.003 0.000 2.092 178 D HA -0.146 4.494 4.640 0.001 0.000 0.193 178 D C 1.989 178.291 176.300 0.004 0.000 0.994 178 D CA 1.345 55.346 54.000 0.001 0.000 0.828 178 D CB -0.063 40.738 40.800 0.000 0.000 0.963 178 D HN 0.139 nan 8.370 nan 0.000 0.450 179 L N 0.414 121.639 121.223 0.003 0.000 2.017 179 L HA -0.068 4.272 4.340 0.001 0.000 0.208 179 L C 2.563 179.438 176.870 0.008 0.000 1.073 179 L CA 1.191 56.036 54.840 0.008 0.000 0.745 179 L CB -0.488 41.575 42.059 0.007 0.000 0.894 179 L HN 0.185 nan 8.230 nan 0.000 0.432 180 I N -1.625 118.947 120.570 0.003 0.000 2.500 180 I HA -0.227 3.943 4.170 0.001 0.000 0.252 180 I C 2.020 178.141 176.117 0.007 0.000 1.142 180 I CA 0.806 62.108 61.300 0.004 0.000 1.451 180 I CB -0.031 37.968 38.000 -0.001 0.000 1.093 180 I HN 0.185 nan 8.210 nan 0.000 0.430 181 L N -0.198 121.029 121.223 0.006 0.000 2.307 181 L HA -0.045 4.296 4.340 0.001 0.000 0.211 181 L C 2.518 179.393 176.870 0.008 0.000 1.099 181 L CA 1.360 56.204 54.840 0.007 0.000 0.816 181 L CB -0.516 41.546 42.059 0.005 0.000 0.952 181 L HN 0.348 nan 8.230 nan 0.000 0.455 182 T N -4.575 109.984 114.554 0.008 0.000 3.015 182 T HA 0.192 4.543 4.350 0.001 0.000 0.250 182 T C 1.524 176.231 174.700 0.011 0.000 1.057 182 T CA 0.589 62.694 62.100 0.009 0.000 1.066 182 T CB 0.625 69.498 68.868 0.009 0.000 0.959 182 T HN 0.355 nan 8.240 nan 0.000 0.488 183 G N 2.740 111.547 108.800 0.013 0.000 2.148 183 G HA2 -0.318 3.642 3.960 0.001 0.000 0.254 183 G HA3 -0.318 3.642 3.960 0.001 0.000 0.254 183 G C 0.157 175.069 174.900 0.020 0.000 0.981 183 G CA 0.244 45.353 45.100 0.015 0.000 0.670 183 G HN 1.066 nan 8.290 nan 0.000 0.528 184 R N 0.037 120.550 120.500 0.022 0.000 2.679 184 R HA 0.575 4.915 4.340 0.001 0.000 0.269 184 R C 0.740 177.066 176.300 0.044 0.000 1.076 184 R CA 0.260 56.378 56.100 0.029 0.000 1.160 184 R CB 0.234 30.549 30.300 0.025 0.000 1.054 184 R HN 0.432 nan 8.270 nan 0.000 0.507 185 T N -0.348 114.239 114.554 0.055 0.000 2.902 185 T HA 0.395 4.746 4.350 0.001 0.000 0.280 185 T C 0.128 174.877 174.700 0.081 0.000 0.992 185 T CA -1.011 61.137 62.100 0.080 0.000 1.015 185 T CB 1.088 70.012 68.868 0.094 0.000 1.044 185 T HN 0.691 nan 8.240 nan 0.000 0.520 186 M N 2.946 122.617 119.600 0.119 0.000 2.197 186 M HA 0.363 4.844 4.480 0.001 0.000 0.301 186 M C -1.274 175.129 176.300 0.172 0.000 0.987 186 M CA -0.752 54.620 55.300 0.121 0.000 0.921 186 M CB 1.531 34.197 32.600 0.109 0.000 1.569 186 M HN 0.932 nan 8.290 nan 0.000 0.431 187 D N 3.875 124.341 120.400 0.110 0.000 2.398 187 D HA 0.365 5.005 4.640 0.001 0.000 0.247 187 D C 0.915 177.303 176.300 0.147 0.000 1.227 187 D CA -0.098 53.960 54.000 0.096 0.000 0.980 187 D CB 0.691 41.515 40.800 0.040 0.000 1.106 187 D HN 0.638 nan 8.370 nan 0.000 0.493 188 A N 0.443 123.337 122.820 0.122 0.000 1.908 188 A HA 0.002 4.322 4.320 0.001 0.000 0.218 188 A C 2.195 179.823 177.584 0.074 0.000 1.181 188 A CA 2.617 54.744 52.037 0.151 0.000 0.627 188 A CB -1.374 17.679 19.000 0.088 0.000 0.818 188 A HN 0.724 nan 8.150 nan 0.000 0.445 189 A N -0.431 122.413 122.820 0.040 0.000 1.902 189 A HA -0.198 4.123 4.320 0.001 0.000 0.217 189 A C 2.060 179.647 177.584 0.006 0.000 1.181 189 A CA 1.875 53.921 52.037 0.016 0.000 0.623 189 A CB -0.567 18.439 19.000 0.010 0.000 0.818 189 A HN 0.688 nan 8.150 nan 0.000 0.443 190 E N -0.171 120.037 120.200 0.013 0.000 2.077 190 E HA -0.109 4.242 4.350 0.001 0.000 0.193 190 E C 2.132 178.714 176.600 -0.031 0.000 0.989 190 E CA 1.014 57.413 56.400 -0.002 0.000 0.800 190 E CB -0.276 29.430 29.700 0.010 0.000 0.746 190 E HN 0.519 nan 8.360 nan 0.000 0.452 191 A N 1.437 124.235 122.820 -0.036 0.000 1.940 191 A HA -0.232 4.088 4.320 0.001 0.000 0.219 191 A C 2.157 179.656 177.584 -0.141 0.000 1.176 191 A CA 1.680 53.627 52.037 -0.151 0.000 0.631 191 A CB -0.559 18.275 19.000 -0.276 0.000 0.814 191 A HN 0.337 nan 8.150 nan 0.000 0.446 192 E N 0.515 120.670 120.200 -0.075 0.000 2.072 192 E HA -0.196 4.154 4.350 0.001 0.000 0.190 192 E C 2.178 178.746 176.600 -0.052 0.000 0.982 192 E CA 1.394 57.757 56.400 -0.062 0.000 0.803 192 E CB -0.219 29.463 29.700 -0.030 0.000 0.755 192 E HN 0.789 nan 8.360 nan 0.000 0.453 193 R N -0.362 120.114 120.500 -0.040 0.000 2.307 193 R HA 0.146 4.486 4.340 0.001 0.000 0.199 193 R C 1.591 177.868 176.300 -0.039 0.000 1.000 193 R CA 0.978 57.058 56.100 -0.033 0.000 1.023 193 R CB 0.067 30.354 30.300 -0.022 0.000 0.908 193 R HN -0.113 nan 8.270 nan 0.000 0.473 194 S N -0.516 115.150 115.700 -0.057 0.000 2.502 194 S HA 0.262 4.732 4.470 0.001 0.000 0.215 194 S C 1.096 175.654 174.600 -0.070 0.000 1.009 194 S CA 0.265 58.429 58.200 -0.060 0.000 0.908 194 S CB 1.249 64.408 63.200 -0.068 0.000 0.801 194 S HN 0.707 nan 8.310 nan 0.000 0.505 195 G N 0.932 109.682 108.800 -0.084 0.000 2.205 195 G HA2 -0.177 3.783 3.960 0.001 0.000 0.180 195 G HA3 -0.177 3.783 3.960 0.001 0.000 0.180 195 G C 0.579 175.406 174.900 -0.121 0.000 1.004 195 G CA 0.186 45.238 45.100 -0.080 0.000 0.670 195 G HN 0.341 nan 8.290 nan 0.000 0.496 196 L N 0.755 121.866 121.223 -0.187 0.000 2.209 196 L HA 0.530 4.871 4.340 0.001 0.000 0.207 196 L C 1.058 177.756 176.870 -0.288 0.000 1.094 196 L CA 1.127 55.797 54.840 -0.282 0.000 0.790 196 L CB 0.324 42.116 42.059 -0.446 0.000 0.932 196 L HN 0.143 nan 8.230 nan 0.000 0.447 197 V N -0.966 118.810 119.914 -0.230 0.000 2.628 197 V HA 0.297 4.417 4.120 0.001 0.000 0.306 197 V C 1.106 177.144 176.094 -0.094 0.000 1.045 197 V CA -0.171 62.027 62.300 -0.170 0.000 0.905 197 V CB 1.665 33.402 31.823 -0.142 0.000 0.997 197 V HN 0.139 nan 8.190 nan 0.000 0.436 198 S N 3.148 118.808 115.700 -0.067 0.000 2.345 198 S HA 0.148 4.619 4.470 0.001 0.000 0.219 198 S C 0.673 175.255 174.600 -0.029 0.000 1.031 198 S CA 0.882 59.057 58.200 -0.040 0.000 0.984 198 S CB 0.012 63.195 63.200 -0.029 0.000 0.874 198 S HN 0.703 nan 8.310 nan 0.000 0.451 199 R N -0.263 120.224 120.500 -0.022 0.000 2.643 199 R HA 0.564 4.904 4.340 0.001 0.000 0.269 199 R C -1.922 174.376 176.300 -0.004 0.000 1.037 199 R CA -0.445 55.648 56.100 -0.012 0.000 0.894 199 R CB 2.191 32.487 30.300 -0.006 0.000 1.238 199 R HN -0.025 nan 8.270 nan 0.000 0.459 200 V N 3.014 122.928 119.914 0.000 0.000 2.435 200 V HA 0.545 4.666 4.120 0.001 0.000 0.290 200 V C -0.084 176.013 176.094 0.004 0.000 1.030 200 V CA -0.610 61.695 62.300 0.008 0.000 0.881 200 V CB 1.625 33.455 31.823 0.011 0.000 0.983 200 V HN 0.594 nan 8.190 nan 0.000 0.445 201 V N 3.147 123.063 119.914 0.003 0.000 3.102 201 V HA 0.775 4.895 4.120 0.001 0.000 0.312 201 V C -2.921 173.171 176.094 -0.003 0.000 1.135 201 V CA -3.023 59.278 62.300 0.001 0.000 1.022 201 V CB 2.115 33.939 31.823 0.002 0.000 1.056 201 V HN 0.634 nan 8.190 nan 0.000 0.436 202 P HA 0.256 nan 4.420 nan 0.000 0.268 202 P C 0.784 178.078 177.300 -0.010 0.000 1.205 202 P CA 0.680 63.775 63.100 -0.007 0.000 0.771 202 P CB 0.967 32.663 31.700 -0.005 0.000 0.858 203 A N 3.356 126.167 122.820 -0.016 0.000 1.917 203 A HA -0.246 4.075 4.320 0.001 0.000 0.219 203 A C 1.653 179.230 177.584 -0.011 0.000 1.182 203 A CA 2.030 54.055 52.037 -0.020 0.000 0.633 203 A CB -1.262 17.720 19.000 -0.030 0.000 0.819 203 A HN 0.484 nan 8.150 nan 0.000 0.448 204 D N -0.032 120.362 120.400 -0.009 0.000 2.264 204 D HA -0.068 4.573 4.640 0.001 0.000 0.208 204 D C 0.584 176.884 176.300 -0.000 0.000 0.966 204 D CA 1.096 55.093 54.000 -0.004 0.000 0.864 204 D CB -0.229 40.569 40.800 -0.004 0.000 0.933 204 D HN 0.434 nan 8.370 nan 0.000 0.499 205 D N -0.367 120.033 120.400 -0.000 0.000 2.369 205 D HA 0.010 4.650 4.640 0.001 0.000 0.211 205 D C 1.975 178.279 176.300 0.006 0.000 1.077 205 D CA -0.215 53.787 54.000 0.003 0.000 0.842 205 D CB 0.268 41.069 40.800 0.003 0.000 0.947 205 D HN 0.102 nan 8.370 nan 0.000 0.509 206 L N 0.655 121.881 121.223 0.005 0.000 1.971 206 L HA -0.154 4.186 4.340 0.001 0.000 0.215 206 L C 1.925 178.804 176.870 0.015 0.000 1.072 206 L CA 1.746 56.591 54.840 0.009 0.000 0.758 206 L CB -0.591 41.473 42.059 0.008 0.000 0.889 206 L HN 0.002 nan 8.230 nan 0.000 0.433 207 L N -0.941 120.292 121.223 0.018 0.000 2.093 207 L HA -0.175 4.166 4.340 0.001 0.000 0.208 207 L C 2.508 179.390 176.870 0.019 0.000 1.085 207 L CA 1.611 56.464 54.840 0.022 0.000 0.755 207 L CB -1.029 41.043 42.059 0.022 0.000 0.904 207 L HN 0.560 nan 8.230 nan 0.000 0.435 208 T N -3.825 110.738 114.554 0.015 0.000 2.821 208 T HA -0.122 4.228 4.350 0.001 0.000 0.267 208 T C 1.703 176.411 174.700 0.015 0.000 1.046 208 T CA 0.712 62.821 62.100 0.014 0.000 1.139 208 T CB -0.143 68.732 68.868 0.012 0.000 0.871 208 T HN 0.206 nan 8.240 nan 0.000 0.454 209 E N 1.704 121.912 120.200 0.013 0.000 2.072 209 E HA 0.053 4.404 4.350 0.001 0.000 0.191 209 E C 2.655 179.264 176.600 0.015 0.000 0.985 209 E CA 1.240 57.648 56.400 0.013 0.000 0.801 209 E CB -0.635 29.071 29.700 0.010 0.000 0.750 209 E HN 0.685 nan 8.360 nan 0.000 0.452 210 A N 1.607 124.437 122.820 0.017 0.000 1.902 210 A HA -0.179 4.141 4.320 0.001 0.000 0.217 210 A C 2.192 179.789 177.584 0.022 0.000 1.181 210 A CA 1.329 53.379 52.037 0.021 0.000 0.623 210 A CB -0.442 18.575 19.000 0.028 0.000 0.818 210 A HN 0.097 nan 8.150 nan 0.000 0.443 211 R N -0.593 119.920 120.500 0.022 0.000 2.096 211 R HA -0.100 4.241 4.340 0.001 0.000 0.235 211 R C 2.451 178.764 176.300 0.021 0.000 1.127 211 R CA 1.207 57.320 56.100 0.022 0.000 0.968 211 R CB -0.431 29.881 30.300 0.020 0.000 0.861 211 R HN 0.529 nan 8.270 nan 0.000 0.440 212 A N 0.231 123.063 122.820 0.020 0.000 1.898 212 A HA -0.122 4.198 4.320 0.001 0.000 0.216 212 A C 2.154 179.751 177.584 0.022 0.000 1.181 212 A CA 1.754 53.804 52.037 0.021 0.000 0.620 212 A CB -0.660 18.352 19.000 0.019 0.000 0.819 212 A HN 0.245 nan 8.150 nan 0.000 0.442 213 T N 0.295 114.861 114.554 0.020 0.000 2.737 213 T HA 0.000 4.351 4.350 0.001 0.000 0.265 213 T C 2.241 176.953 174.700 0.021 0.000 1.038 213 T CA 1.542 63.654 62.100 0.019 0.000 1.144 213 T CB -0.438 68.439 68.868 0.015 0.000 0.866 213 T HN 0.578 nan 8.240 nan 0.000 0.434 214 A N 1.291 124.123 122.820 0.021 0.000 1.902 214 A HA -0.130 4.191 4.320 0.001 0.000 0.217 214 A C 2.551 180.149 177.584 0.023 0.000 1.181 214 A CA 2.089 54.139 52.037 0.020 0.000 0.623 214 A CB -1.279 17.733 19.000 0.021 0.000 0.818 214 A HN 0.467 nan 8.150 nan 0.000 0.443 215 T N -0.174 114.396 114.554 0.027 0.000 2.684 215 T HA -0.139 4.211 4.350 0.001 0.000 0.267 215 T C 2.039 176.764 174.700 0.041 0.000 1.036 215 T CA 2.014 64.134 62.100 0.033 0.000 1.148 215 T CB -0.619 68.269 68.868 0.032 0.000 0.863 215 T HN 0.563 nan 8.240 nan 0.000 0.436 216 T N 2.122 116.699 114.554 0.039 0.000 2.684 216 T HA -0.031 4.319 4.350 0.001 0.000 0.267 216 T C 1.979 176.708 174.700 0.048 0.000 1.036 216 T CA 1.138 63.266 62.100 0.046 0.000 1.148 216 T CB -0.456 68.435 68.868 0.038 0.000 0.863 216 T HN 0.324 nan 8.240 nan 0.000 0.436 217 I N 1.646 122.237 120.570 0.034 0.000 2.252 217 I HA -0.166 4.005 4.170 0.001 0.000 0.245 217 I C 2.759 178.891 176.117 0.026 0.000 1.102 217 I CA 1.400 62.714 61.300 0.025 0.000 1.385 217 I CB -0.431 37.577 38.000 0.014 0.000 1.064 217 I HN 0.323 nan 8.210 nan 0.000 0.414 218 S N 0.109 115.825 115.700 0.028 0.000 2.474 218 S HA -0.173 4.297 4.470 0.001 0.000 0.235 218 S C 1.748 176.390 174.600 0.069 0.000 0.997 218 S CA 0.773 58.985 58.200 0.021 0.000 0.949 218 S CB -0.306 62.901 63.200 0.013 0.000 0.766 218 S HN 0.528 nan 8.310 nan 0.000 0.517 219 Q N -0.049 119.812 119.800 0.102 0.000 2.360 219 Q HA 0.267 4.607 4.340 0.001 0.000 0.202 219 Q C 0.027 176.162 176.000 0.224 0.000 0.915 219 Q CA -0.045 55.861 55.803 0.171 0.000 0.943 219 Q CB 0.070 28.889 28.738 0.135 0.000 1.064 219 Q HN 0.519 nan 8.270 nan 0.000 0.511 220 M N 0.315 119.993 119.600 0.130 0.000 2.198 220 M HA 0.064 4.544 4.480 0.001 0.000 0.315 220 M C 0.632 176.882 176.300 -0.085 0.000 1.134 220 M CA -0.025 55.286 55.300 0.019 0.000 1.171 220 M CB 0.434 33.011 32.600 -0.039 0.000 1.413 220 M HN -0.083 nan 8.290 nan 0.000 0.467 221 S N 0.934 116.264 115.700 -0.616 0.000 2.626 221 S HA 0.139 4.610 4.470 0.001 0.000 0.303 221 S C 1.183 175.726 174.600 -0.095 0.000 1.256 221 S CA 0.209 58.093 58.200 -0.526 0.000 1.069 221 S CB 0.281 62.967 63.200 -0.857 0.000 0.807 221 S HN 0.661 nan 8.310 nan 0.000 0.500 222 A N 4.808 127.732 122.820 0.175 0.000 1.930 222 A HA -0.037 4.283 4.320 0.001 0.000 0.217 222 A C 2.452 180.021 177.584 -0.024 0.000 1.175 222 A CA 1.846 53.891 52.037 0.013 0.000 0.627 222 A CB -1.284 17.670 19.000 -0.076 0.000 0.815 222 A HN 1.234 nan 8.150 nan 0.000 0.443 223 S N 0.371 116.057 115.700 -0.024 0.000 2.355 223 S HA 0.015 4.485 4.470 0.001 0.000 0.222 223 S C 2.156 176.714 174.600 -0.070 0.000 1.031 223 S CA 1.349 59.523 58.200 -0.044 0.000 0.993 223 S CB -0.821 62.350 63.200 -0.048 0.000 0.859 223 S HN 0.886 nan 8.310 nan 0.000 0.453 224 A N 2.343 125.089 122.820 -0.123 0.000 1.902 224 A HA 0.282 4.602 4.320 0.001 0.000 0.217 224 A C 2.563 180.103 177.584 -0.073 0.000 1.181 224 A CA 1.884 53.849 52.037 -0.119 0.000 0.623 224 A CB -1.537 17.347 19.000 -0.193 0.000 0.818 224 A HN 0.876 nan 8.150 nan 0.000 0.443 225 A N -0.335 122.440 122.820 -0.075 0.000 1.902 225 A HA -0.167 4.154 4.320 0.001 0.000 0.217 225 A C 2.267 179.839 177.584 -0.019 0.000 1.181 225 A CA 1.579 53.591 52.037 -0.042 0.000 0.623 225 A CB -0.466 18.510 19.000 -0.040 0.000 0.818 225 A HN 0.542 nan 8.150 nan 0.000 0.443 226 R N -1.225 119.263 120.500 -0.019 0.000 2.081 226 R HA -0.045 4.296 4.340 0.001 0.000 0.235 226 R C 2.311 178.622 176.300 0.017 0.000 1.131 226 R CA 1.719 57.818 56.100 -0.001 0.000 0.960 226 R CB -0.363 29.936 30.300 -0.003 0.000 0.856 226 R HN 0.554 nan 8.270 nan 0.000 0.436 227 M N -0.201 119.407 119.600 0.013 0.000 2.117 227 M HA -0.129 4.352 4.480 0.001 0.000 0.262 227 M C 2.512 178.843 176.300 0.052 0.000 1.065 227 M CA 1.727 57.050 55.300 0.038 0.000 1.114 227 M CB -0.273 32.337 32.600 0.017 0.000 1.361 227 M HN 0.237 nan 8.290 nan 0.000 0.408 228 A N 0.644 123.480 122.820 0.027 0.000 1.877 228 A HA -0.229 4.092 4.320 0.001 0.000 0.216 228 A C 2.122 179.722 177.584 0.027 0.000 1.186 228 A CA 2.141 54.194 52.037 0.026 0.000 0.620 228 A CB -0.726 18.279 19.000 0.008 0.000 0.822 228 A HN 0.491 nan 8.150 nan 0.000 0.443 229 K N -0.080 120.334 120.400 0.024 0.000 2.032 229 K HA -0.240 4.080 4.320 0.001 0.000 0.209 229 K C 2.055 178.675 176.600 0.034 0.000 1.048 229 K CA 1.883 58.186 56.287 0.026 0.000 0.927 229 K CB -0.257 32.256 32.500 0.022 0.000 0.712 229 K HN 0.595 nan 8.250 nan 0.000 0.441 230 E N -0.071 120.156 120.200 0.046 0.000 2.058 230 E HA -0.218 4.132 4.350 0.001 0.000 0.194 230 E C 1.831 178.452 176.600 0.035 0.000 0.997 230 E CA 1.205 57.638 56.400 0.053 0.000 0.801 230 E CB -0.208 29.556 29.700 0.106 0.000 0.746 230 E HN 0.464 nan 8.360 nan 0.000 0.450 231 A N 0.503 123.374 122.820 0.085 0.000 1.883 231 A HA -0.167 4.154 4.320 0.001 0.000 0.217 231 A C 2.443 180.013 177.584 -0.024 0.000 1.186 231 A CA 1.654 53.735 52.037 0.073 0.000 0.624 231 A CB -0.838 18.224 19.000 0.103 0.000 0.822 231 A HN 0.242 nan 8.150 nan 0.000 0.444 232 V N 1.026 120.931 119.914 -0.016 0.000 2.332 232 V HA -0.272 3.849 4.120 0.001 0.000 0.248 232 V C 2.272 178.332 176.094 -0.056 0.000 1.055 232 V CA 2.153 64.426 62.300 -0.046 0.000 1.038 232 V CB -0.990 30.833 31.823 0.000 0.000 0.651 232 V HN 0.554 nan 8.190 nan 0.000 0.450 233 N N 0.206 118.913 118.700 0.012 0.000 2.289 233 N HA -0.134 4.607 4.740 0.001 0.000 0.184 233 N C 1.861 177.363 175.510 -0.014 0.000 1.016 233 N CA 0.911 54.008 53.050 0.079 0.000 0.872 233 N CB -0.334 38.187 38.487 0.056 0.000 0.973 233 N HN 0.420 nan 8.380 nan 0.000 0.433 234 R N 0.806 121.217 120.500 -0.148 0.000 2.193 234 R HA 0.035 4.375 4.340 0.001 0.000 0.229 234 R C 1.822 177.990 176.300 -0.222 0.000 1.110 234 R CA 0.696 56.659 56.100 -0.229 0.000 0.988 234 R CB -0.668 29.414 30.300 -0.363 0.000 0.871 234 R HN 0.186 nan 8.270 nan 0.000 0.458 235 A N 0.385 123.002 122.820 -0.338 0.000 2.125 235 A HA -0.105 4.216 4.320 0.001 0.000 0.219 235 A C 1.202 178.414 177.584 -0.621 0.000 1.156 235 A CA 1.037 52.760 52.037 -0.524 0.000 0.671 235 A CB -0.422 18.145 19.000 -0.723 0.000 0.794 235 A HN 0.217 nan 8.150 nan 0.000 0.459 236 F N -0.805 119.110 119.950 -0.058 0.000 2.695 236 F HA 0.243 4.770 4.527 0.001 0.000 0.303 236 F C 1.467 177.238 175.800 -0.048 0.000 1.091 236 F CA 0.043 58.015 58.000 -0.048 0.000 1.300 236 F CB 0.503 39.475 39.000 -0.045 0.000 1.071 236 F HN 0.137 nan 8.300 nan 0.000 0.578 237 E N -0.232 119.992 120.200 0.038 0.000 2.539 237 E HA 0.209 4.559 4.350 0.001 0.000 0.215 237 E C 0.463 177.053 176.600 -0.017 0.000 0.965 237 E CA 0.376 56.783 56.400 0.013 0.000 1.019 237 E CB 0.602 30.290 29.700 -0.021 0.000 1.059 237 E HN 0.318 nan 8.360 nan 0.000 0.496 238 S N -0.398 115.280 115.700 -0.036 0.000 2.672 238 S HA 0.378 4.849 4.470 0.001 0.000 0.271 238 S C -0.130 174.449 174.600 -0.034 0.000 1.171 238 S CA -0.641 57.540 58.200 -0.031 0.000 0.817 238 S CB 1.304 64.481 63.200 -0.038 0.000 1.150 238 S HN 0.006 nan 8.310 nan 0.000 0.478 239 S N 0.412 116.099 115.700 -0.023 0.000 2.573 239 S HA 0.212 4.682 4.470 0.001 0.000 0.277 239 S C 1.188 175.767 174.600 -0.036 0.000 1.346 239 S CA -0.259 57.926 58.200 -0.024 0.000 1.034 239 S CB 0.202 63.395 63.200 -0.012 0.000 0.879 239 S HN 1.259 nan 8.310 nan 0.000 0.528 240 L N 2.508 123.707 121.223 -0.040 0.000 2.043 240 L HA -0.101 4.240 4.340 0.001 0.000 0.212 240 L C 2.470 179.321 176.870 -0.031 0.000 1.075 240 L CA 2.224 57.035 54.840 -0.048 0.000 0.752 240 L CB -1.497 40.534 42.059 -0.046 0.000 0.891 240 L HN 0.871 nan 8.230 nan 0.000 0.432 241 S N -0.454 115.234 115.700 -0.019 0.000 2.359 241 S HA -0.178 4.293 4.470 0.001 0.000 0.224 241 S C 1.798 176.399 174.600 0.002 0.000 1.035 241 S CA 1.469 59.663 58.200 -0.009 0.000 1.018 241 S CB -0.349 62.848 63.200 -0.004 0.000 0.876 241 S HN 0.540 nan 8.310 nan 0.000 0.448 242 E N 0.730 120.932 120.200 0.004 0.000 2.106 242 E HA -0.038 4.312 4.350 0.001 0.000 0.192 242 E C 2.361 178.985 176.600 0.040 0.000 0.984 242 E CA 0.973 57.388 56.400 0.024 0.000 0.806 242 E CB -0.811 28.901 29.700 0.019 0.000 0.750 242 E HN 0.546 nan 8.360 nan 0.000 0.458 243 G N 1.420 110.220 108.800 -0.001 0.000 2.418 243 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 243 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 243 G C 1.763 176.680 174.900 0.030 0.000 1.158 243 G CA 0.543 45.637 45.100 -0.009 0.000 0.771 243 G HN 0.164 nan 8.290 nan 0.000 0.545 244 L N -0.425 120.799 121.223 0.002 0.000 2.046 244 L HA -0.039 4.302 4.340 0.001 0.000 0.208 244 L C 2.694 179.567 176.870 0.005 0.000 1.077 244 L CA 0.598 55.434 54.840 -0.008 0.000 0.747 244 L CB -0.418 41.627 42.059 -0.023 0.000 0.896 244 L HN 0.242 nan 8.230 nan 0.000 0.432 245 L N -1.039 120.198 121.223 0.024 0.000 2.027 245 L HA -0.256 4.084 4.340 0.001 0.000 0.206 245 L C 2.458 179.345 176.870 0.029 0.000 1.074 245 L CA 1.730 56.581 54.840 0.018 0.000 0.745 245 L CB -0.755 41.322 42.059 0.030 0.000 0.898 245 L HN 0.145 nan 8.230 nan 0.000 0.433 246 Y N 0.464 120.744 120.300 -0.033 0.000 2.128 246 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 246 Y C 2.714 178.596 175.900 -0.030 0.000 1.154 246 Y CA 2.370 60.454 58.100 -0.026 0.000 1.149 246 Y CB -0.129 38.318 38.460 -0.021 0.000 0.976 246 Y HN 0.458 nan 8.280 nan 0.000 0.505 247 E N 0.219 120.526 120.200 0.177 0.000 2.077 247 E HA -0.301 4.049 4.350 0.001 0.000 0.193 247 E C 2.461 179.054 176.600 -0.010 0.000 0.989 247 E CA 1.303 57.760 56.400 0.096 0.000 0.800 247 E CB -0.287 29.441 29.700 0.046 0.000 0.746 247 E HN 0.478 nan 8.360 nan 0.000 0.452 248 R N 0.036 120.487 120.500 -0.081 0.000 2.081 248 R HA -0.101 4.239 4.340 0.001 0.000 0.235 248 R C 2.470 178.528 176.300 -0.403 0.000 1.131 248 R CA 1.173 57.153 56.100 -0.201 0.000 0.960 248 R CB 0.009 30.182 30.300 -0.210 0.000 0.856 248 R HN 0.043 nan 8.270 nan 0.000 0.436 249 R N 0.326 120.652 120.500 -0.291 0.000 2.092 249 R HA -0.097 4.243 4.340 0.001 0.000 0.231 249 R C 2.201 178.413 176.300 -0.146 0.000 1.119 249 R CA 0.748 56.710 56.100 -0.231 0.000 0.970 249 R CB -0.746 29.448 30.300 -0.177 0.000 0.864 249 R HN 0.238 nan 8.270 nan 0.000 0.440 250 L N 0.299 121.412 121.223 -0.183 0.000 2.046 250 L HA -0.118 4.222 4.340 0.001 0.000 0.208 250 L C 2.125 179.015 176.870 0.033 0.000 1.077 250 L CA 1.404 56.181 54.840 -0.105 0.000 0.747 250 L CB -0.758 41.240 42.059 -0.102 0.000 0.896 250 L HN 0.019 nan 8.230 nan 0.000 0.432 251 F N -0.072 119.839 119.950 -0.065 0.000 2.095 251 F HA -0.282 4.245 4.527 0.000 0.000 0.298 251 F C 2.506 178.460 175.800 0.258 0.000 1.104 251 F CA 2.111 60.135 58.000 0.039 0.000 1.232 251 F CB -0.523 38.494 39.000 0.029 0.000 0.987 251 F HN 0.315 nan 8.300 nan 0.000 0.475 252 H N -1.155 118.000 119.070 0.143 0.000 2.352 252 H HA -0.164 4.392 4.556 0.000 0.000 0.299 252 H C 2.553 177.930 175.328 0.081 0.000 1.097 252 H CA 1.285 57.395 56.048 0.102 0.000 1.311 252 H CB -0.321 29.481 29.762 0.067 0.000 1.377 252 H HN 0.378 nan 8.280 nan 0.000 0.504 253 S N 0.793 116.571 115.700 0.131 0.000 2.447 253 S HA -0.053 4.417 4.470 0.001 0.000 0.233 253 S C 2.298 176.886 174.600 -0.019 0.000 1.006 253 S CA 0.542 58.770 58.200 0.046 0.000 0.957 253 S CB -0.146 63.055 63.200 0.001 0.000 0.773 253 S HN 0.452 nan 8.310 nan 0.000 0.507 254 A N 0.821 123.577 122.820 -0.106 0.000 2.019 254 A HA 0.146 4.466 4.320 0.001 0.000 0.219 254 A C 1.639 178.995 177.584 -0.379 0.000 1.164 254 A CA 0.971 52.845 52.037 -0.272 0.000 0.644 254 A CB -1.033 17.724 19.000 -0.405 0.000 0.805 254 A HN 0.596 nan 8.150 nan 0.000 0.449 255 F N -0.360 119.481 119.950 -0.182 0.000 2.699 255 F HA 0.100 4.627 4.527 0.000 0.000 0.298 255 F C 2.267 178.017 175.800 -0.083 0.000 1.154 255 F CA 0.671 58.585 58.000 -0.143 0.000 1.457 255 F CB 0.002 38.900 39.000 -0.171 0.000 1.106 255 F HN 0.255 nan 8.300 nan 0.000 0.585 256 A N -0.504 122.341 122.820 0.041 0.000 2.251 256 A HA 0.103 4.424 4.320 0.001 0.000 0.209 256 A C 1.107 178.685 177.584 -0.009 0.000 1.187 256 A CA 0.514 52.563 52.037 0.020 0.000 0.823 256 A CB -0.964 18.046 19.000 0.016 0.000 0.846 256 A HN 0.213 nan 8.150 nan 0.000 0.486 257 T N -3.539 110.987 114.554 -0.047 0.000 2.902 257 T HA 0.392 4.743 4.350 0.001 0.000 0.283 257 T C 0.497 175.179 174.700 -0.031 0.000 1.009 257 T CA -0.540 61.532 62.100 -0.047 0.000 1.051 257 T CB 1.392 70.213 68.868 -0.078 0.000 0.999 257 T HN 0.147 nan 8.240 nan 0.000 0.474 258 E N 1.372 121.569 120.200 -0.005 0.000 2.153 258 E HA -0.120 4.230 4.350 0.001 0.000 0.194 258 E C 1.303 177.929 176.600 0.043 0.000 0.988 258 E CA 1.157 57.567 56.400 0.017 0.000 0.811 258 E CB -0.110 29.603 29.700 0.023 0.000 0.746 258 E HN 0.698 nan 8.360 nan 0.000 0.466 259 D N 0.549 120.974 120.400 0.042 0.000 2.178 259 D HA -0.142 4.498 4.640 0.001 0.000 0.202 259 D C 1.891 178.259 176.300 0.113 0.000 0.974 259 D CA 0.589 54.671 54.000 0.136 0.000 0.841 259 D CB -0.159 40.612 40.800 -0.049 0.000 0.953 259 D HN 0.146 nan 8.370 nan 0.000 0.478 260 Q N 0.778 120.550 119.800 -0.046 0.000 2.050 260 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 260 Q C 2.054 178.037 176.000 -0.028 0.000 0.980 260 Q CA 1.436 57.160 55.803 -0.132 0.000 0.840 260 Q CB -0.327 28.184 28.738 -0.378 0.000 0.898 260 Q HN 0.155 nan 8.270 nan 0.000 0.424 261 S N 0.252 115.955 115.700 0.004 0.000 2.359 261 S HA -0.213 4.257 4.470 0.001 0.000 0.224 261 S C 1.836 176.468 174.600 0.053 0.000 1.035 261 S CA 1.809 60.033 58.200 0.040 0.000 1.018 261 S CB -0.278 62.944 63.200 0.036 0.000 0.876 261 S HN 0.520 nan 8.310 nan 0.000 0.448 262 E N 0.649 120.886 120.200 0.062 0.000 2.072 262 E HA 0.038 4.388 4.350 0.001 0.000 0.191 262 E C 2.084 178.697 176.600 0.021 0.000 0.985 262 E CA 1.718 58.132 56.400 0.024 0.000 0.801 262 E CB -1.241 28.458 29.700 -0.001 0.000 0.750 262 E HN 0.471 nan 8.360 nan 0.000 0.452 263 G N 0.491 109.388 108.800 0.161 0.000 2.440 263 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 263 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 263 G C 1.674 176.661 174.900 0.145 0.000 1.154 263 G CA 1.285 46.510 45.100 0.209 0.000 0.767 263 G HN 0.290 nan 8.290 nan 0.000 0.552 264 M N 0.435 120.108 119.600 0.122 0.000 2.236 264 M HA 0.147 4.627 4.480 0.001 0.000 0.266 264 M C 3.073 179.471 176.300 0.164 0.000 1.070 264 M CA 1.003 56.390 55.300 0.145 0.000 1.137 264 M CB -0.111 32.560 32.600 0.118 0.000 1.378 264 M HN 0.303 nan 8.290 nan 0.000 0.426 265 A N 0.796 123.676 122.820 0.101 0.000 1.908 265 A HA -0.106 4.214 4.320 0.001 0.000 0.218 265 A C 2.368 179.985 177.584 0.054 0.000 1.181 265 A CA 2.072 54.150 52.037 0.068 0.000 0.627 265 A CB -0.942 18.078 19.000 0.034 0.000 0.818 265 A HN 0.486 nan 8.150 nan 0.000 0.445 266 A N -1.307 121.535 122.820 0.037 0.000 1.902 266 A HA -0.040 4.280 4.320 0.001 0.000 0.217 266 A C 2.051 179.664 177.584 0.048 0.000 1.181 266 A CA 1.613 53.652 52.037 0.003 0.000 0.623 266 A CB -0.716 18.247 19.000 -0.063 0.000 0.818 266 A HN 0.693 nan 8.150 nan 0.000 0.443 267 F N 0.670 120.614 119.950 -0.010 0.000 2.102 267 F HA -0.166 4.361 4.527 0.001 0.000 0.298 267 F C 1.936 177.742 175.800 0.009 0.000 1.105 267 F CA 1.899 59.904 58.000 0.008 0.000 1.239 267 F CB -0.258 38.760 39.000 0.031 0.000 0.991 267 F HN 0.176 nan 8.300 nan 0.000 0.474 268 I N 0.157 120.759 120.570 0.053 0.000 2.286 268 I HA -0.245 3.925 4.170 0.001 0.000 0.248 268 I C 1.699 177.753 176.117 -0.105 0.000 1.115 268 I CA 1.562 62.841 61.300 -0.035 0.000 1.392 268 I CB -0.463 37.586 38.000 0.082 0.000 1.065 268 I HN 0.190 nan 8.210 nan 0.000 0.418 269 E N 0.906 121.063 120.200 -0.072 0.000 2.479 269 E HA 0.022 4.373 4.350 0.001 0.000 0.193 269 E C -0.253 176.288 176.600 -0.099 0.000 1.049 269 E CA -0.069 56.289 56.400 -0.070 0.000 0.870 269 E CB 0.189 29.865 29.700 -0.040 0.000 0.944 269 E HN 0.252 nan 8.360 nan 0.000 0.492 270 K N 1.061 121.366 120.400 -0.157 0.000 3.244 270 K HA -0.238 4.082 4.320 0.001 0.000 0.270 270 K C -0.405 176.138 176.600 -0.095 0.000 1.016 270 K CA 0.621 56.812 56.287 -0.160 0.000 0.754 270 K CB -1.698 30.714 32.500 -0.147 0.000 1.326 270 K HN 0.309 nan 8.250 nan 0.000 0.465 271 R N -1.648 118.806 120.500 -0.077 0.000 2.855 271 R HA 0.758 5.099 4.340 0.001 0.000 0.266 271 R C -0.793 175.474 176.300 -0.055 0.000 1.034 271 R CA -0.747 55.317 56.100 -0.059 0.000 0.944 271 R CB 1.314 31.578 30.300 -0.059 0.000 1.219 271 R HN 0.067 nan 8.270 nan 0.000 0.474 272 A N 2.277 125.061 122.820 -0.060 0.000 2.450 272 A HA 0.371 4.692 4.320 0.001 0.000 0.255 272 A C -1.937 175.557 177.584 -0.151 0.000 1.096 272 A CA -1.329 50.662 52.037 -0.076 0.000 0.778 272 A CB -0.332 18.632 19.000 -0.060 0.000 1.031 272 A HN 0.589 nan 8.150 nan 0.000 0.494 273 P HA 0.145 nan 4.420 nan 0.000 0.271 273 P C -1.051 175.902 177.300 -0.578 0.000 1.218 273 P CA 0.040 62.839 63.100 -0.503 0.000 0.780 273 P CB 0.595 31.782 31.700 -0.856 0.000 0.901 274 Q N 1.870 121.360 119.800 -0.516 0.000 2.571 274 Q HA 0.334 4.674 4.340 0.001 0.000 0.243 274 Q C -0.811 175.010 176.000 -0.298 0.000 1.055 274 Q CA -0.458 55.150 55.803 -0.325 0.000 0.815 274 Q CB 0.250 28.885 28.738 -0.172 0.000 1.151 274 Q HN 0.360 nan 8.270 nan 0.000 0.519 275 F N 0.916 120.788 119.950 -0.130 0.000 2.429 275 F HA 0.098 4.626 4.527 0.001 0.000 0.348 275 F C 1.717 177.292 175.800 -0.375 0.000 1.109 275 F CA -0.168 57.690 58.000 -0.236 0.000 1.232 275 F CB 1.160 39.996 39.000 -0.274 0.000 1.157 275 F HN 0.358 nan 8.300 nan 0.000 0.564 276 T N -2.451 112.047 114.554 -0.093 0.000 3.044 276 T HA 0.086 4.437 4.350 0.001 0.000 0.260 276 T C 0.166 174.802 174.700 -0.106 0.000 1.019 276 T CA 0.137 62.164 62.100 -0.123 0.000 0.921 276 T CB -0.444 68.417 68.868 -0.011 0.000 1.053 276 T HN 0.666 nan 8.240 nan 0.000 0.533 277 H N 0.381 119.492 119.070 0.068 0.000 2.839 277 H HA -0.104 4.452 4.556 0.001 0.000 0.298 277 H C 0.577 175.903 175.328 -0.004 0.000 1.224 277 H CA 1.050 57.099 56.048 0.002 0.000 1.144 277 H CB -2.498 27.267 29.762 0.006 0.000 1.372 277 H HN 0.977 nan 8.280 nan 0.000 0.408 278 R N 0.000 120.533 120.500 0.055 0.000 2.786 278 R HA 0.000 4.340 4.340 0.001 0.000 0.208 278 R CA 0.000 56.120 56.100 0.033 0.000 0.921 278 R CB 0.000 30.320 30.300 0.034 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535