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 3ew4_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSHPFDQAVV KDPTASYVDV KARRTFLQSG QLDDRLKAAL PKEYDcTTEA DATA SEQUENCE TPNPQQGEMV IPRRYLSGNH GPVNPDYEPV VTLYRDFEKI SATLGNLYVA DATA SEQUENCE TGKPVYATcL LNMLDKWAKA DALLNYDPKS QSWYQVEWSA ATAAFALSTM DATA SEQUENCE MAEPNVDTAQ RERVVKWLNR VARHQTSFPG GDTSCCNNHS YWRGQEATII DATA SEQUENCE GVISKDDELF RWGLGRYVQA MGLINEDGSF VHEMTRHEQS LHFQNYAMLP DATA SEQUENCE LTMIAETASR QGIDLYAYKE NGRDIHSARK FVFAAVKNPD LIKKYASEPQ DATA SEQUENCE DTRAFKPGRG DLNWIEYQRA RFGFADELGF MTVPIFDPRT GGSATLLAYK DATA SEQUENCE PQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 4 G C 0.000 174.939 174.900 0.065 0.000 0.946 4 G CA 0.000 45.143 45.100 0.071 0.000 0.502 5 S N 0.658 116.375 115.700 0.028 0.000 3.521 5 S HA -0.277 4.185 4.470 -0.013 0.000 0.362 5 S C 0.848 175.418 174.600 -0.051 0.000 1.044 5 S CA 1.177 59.356 58.200 -0.036 0.000 1.091 5 S CB -2.521 60.668 63.200 -0.019 0.000 0.908 5 S HN 2.105 nan 8.310 nan 0.000 0.473 6 H N -0.366 118.678 119.070 -0.043 0.000 2.757 6 H HA 0.315 4.863 4.556 -0.013 0.000 0.370 6 H C -2.059 173.200 175.328 -0.114 0.000 1.172 6 H CA -0.888 55.121 56.048 -0.065 0.000 1.426 6 H CB -0.085 29.635 29.762 -0.070 0.000 1.438 6 H HN 0.176 nan 8.280 nan 0.000 0.612 7 P HA -0.040 nan 4.420 nan 0.000 0.231 7 P C -0.041 176.857 177.300 -0.670 0.000 1.158 7 P CA 1.188 64.025 63.100 -0.437 0.000 0.763 7 P CB -0.100 31.253 31.700 -0.578 0.000 0.805 8 F N -1.066 118.797 119.950 -0.145 0.000 2.735 8 F HA 0.136 4.656 4.527 -0.013 0.000 0.308 8 F C 0.554 176.227 175.800 -0.213 0.000 1.112 8 F CA -0.492 57.450 58.000 -0.097 0.000 1.235 8 F CB 0.019 39.041 39.000 0.036 0.000 1.027 8 F HN -0.128 nan 8.300 nan 0.000 0.528 9 D N -0.795 119.321 120.400 -0.473 0.000 2.460 9 D HA 0.007 4.639 4.640 -0.013 0.000 0.229 9 D C 1.071 177.327 176.300 -0.072 0.000 1.170 9 D CA 0.184 54.046 54.000 -0.230 0.000 0.827 9 D CB -0.144 40.461 40.800 -0.325 0.000 0.973 9 D HN 0.319 nan 8.370 nan 0.000 0.496 10 Q N -0.140 119.641 119.800 -0.032 0.000 2.281 10 Q HA 0.298 4.630 4.340 -0.013 0.000 0.215 10 Q C 0.456 176.507 176.000 0.086 0.000 0.867 10 Q CA -0.245 55.568 55.803 0.018 0.000 0.940 10 Q CB 0.805 29.539 28.738 -0.006 0.000 1.111 10 Q HN 0.357 nan 8.270 nan 0.000 0.513 11 A N 1.362 124.264 122.820 0.137 0.000 2.561 11 A HA 0.265 4.577 4.320 -0.013 0.000 0.234 11 A C 0.289 178.043 177.584 0.283 0.000 1.055 11 A CA 0.052 52.227 52.037 0.231 0.000 0.756 11 A CB 0.057 19.205 19.000 0.247 0.000 0.986 11 A HN 0.167 nan 8.150 nan 0.000 0.505 12 V N 0.473 120.548 119.914 0.268 0.000 3.074 12 V HA 0.718 4.831 4.120 -0.013 0.000 0.314 12 V C -0.084 176.045 176.094 0.057 0.000 1.117 12 V CA -0.989 61.423 62.300 0.187 0.000 1.014 12 V CB 1.606 33.483 31.823 0.090 0.000 1.057 12 V HN 0.676 nan 8.190 nan 0.000 0.438 13 V N 3.665 123.496 119.914 -0.138 0.000 2.415 13 V HA 0.254 4.367 4.120 -0.013 0.000 0.267 13 V C 1.355 177.345 176.094 -0.172 0.000 1.042 13 V CA -0.192 61.883 62.300 -0.376 0.000 1.000 13 V CB 0.273 31.871 31.823 -0.374 0.000 1.015 13 V HN 0.961 nan 8.190 nan 0.000 0.478 14 K N 2.440 122.752 120.400 -0.145 0.000 2.116 14 K HA 0.044 4.356 4.320 -0.013 0.000 0.203 14 K C 0.346 176.907 176.600 -0.066 0.000 1.052 14 K CA 0.759 57.006 56.287 -0.066 0.000 0.952 14 K CB 0.252 32.734 32.500 -0.030 0.000 0.729 14 K HN 0.715 nan 8.250 nan 0.000 0.446 15 D N -0.362 119.983 120.400 -0.092 0.000 2.470 15 D HA 0.113 4.745 4.640 -0.013 0.000 0.233 15 D C -2.333 173.928 176.300 -0.066 0.000 1.372 15 D CA -1.788 52.178 54.000 -0.057 0.000 0.994 15 D CB 1.796 42.579 40.800 -0.029 0.000 1.377 15 D HN -0.201 nan 8.370 nan 0.000 0.586 16 P HA -0.021 nan 4.420 nan 0.000 0.237 16 P C 0.961 178.255 177.300 -0.009 0.000 1.178 16 P CA 0.713 63.785 63.100 -0.047 0.000 0.766 16 P CB 0.077 31.756 31.700 -0.035 0.000 0.876 17 T N -4.707 109.848 114.554 0.001 0.000 3.086 17 T HA 0.367 4.709 4.350 -0.013 0.000 0.250 17 T C 1.734 176.455 174.700 0.035 0.000 1.074 17 T CA 0.425 62.540 62.100 0.025 0.000 0.988 17 T CB -0.502 68.383 68.868 0.028 0.000 0.988 17 T HN -0.051 nan 8.240 nan 0.000 0.530 18 A N 1.155 123.988 122.820 0.021 0.000 2.121 18 A HA 0.372 4.684 4.320 -0.013 0.000 0.218 18 A C 1.499 179.115 177.584 0.052 0.000 1.154 18 A CA 0.945 52.999 52.037 0.027 0.000 0.679 18 A CB -0.971 18.037 19.000 0.012 0.000 0.795 18 A HN 0.902 nan 8.150 nan 0.000 0.458 19 S N -2.472 113.283 115.700 0.091 0.000 3.251 19 S HA -0.307 4.155 4.470 -0.013 0.000 0.633 19 S C 0.644 175.384 174.600 0.233 0.000 2.788 19 S CA 1.644 59.952 58.200 0.180 0.000 3.086 19 S CB -1.567 61.702 63.200 0.114 0.000 0.327 19 S HN 1.696 nan 8.310 nan 0.000 1.718 20 Y N -0.105 120.271 120.300 0.126 0.000 2.481 20 Y HA 0.673 5.215 4.550 -0.014 0.000 0.247 20 Y C 0.263 176.206 175.900 0.073 0.000 1.151 20 Y CA 0.180 58.338 58.100 0.097 0.000 1.238 20 Y CB 0.031 38.553 38.460 0.103 0.000 1.179 20 Y HN 0.751 nan 8.280 nan 0.000 0.524 21 V N -3.034 116.702 119.914 -0.298 0.000 3.147 21 V HA 0.362 4.474 4.120 -0.013 0.000 0.306 21 V C -1.171 174.851 176.094 -0.120 0.000 1.209 21 V CA -1.153 61.015 62.300 -0.219 0.000 1.023 21 V CB 2.077 33.696 31.823 -0.340 0.000 1.059 21 V HN 0.042 nan 8.190 nan 0.000 0.435 22 D N 1.528 121.890 120.400 -0.064 0.000 2.455 22 D HA 0.238 4.870 4.640 -0.013 0.000 0.234 22 D C 1.184 177.465 176.300 -0.031 0.000 1.224 22 D CA 0.341 54.321 54.000 -0.034 0.000 0.999 22 D CB 1.308 42.094 40.800 -0.024 0.000 1.072 22 D HN 0.457 nan 8.370 nan 0.000 0.514 23 V N 4.280 124.180 119.914 -0.023 0.000 2.282 23 V HA -0.261 3.851 4.120 -0.013 0.000 0.249 23 V C 2.542 178.635 176.094 -0.003 0.000 1.057 23 V CA 1.401 63.697 62.300 -0.007 0.000 1.032 23 V CB -0.305 31.547 31.823 0.047 0.000 0.645 23 V HN 0.395 nan 8.190 nan 0.000 0.447 24 K N 0.533 120.936 120.400 0.005 0.000 2.002 24 K HA -0.091 4.221 4.320 -0.013 0.000 0.209 24 K C 2.201 178.806 176.600 0.008 0.000 1.048 24 K CA 2.007 58.297 56.287 0.004 0.000 0.930 24 K CB -1.007 31.500 32.500 0.012 0.000 0.714 24 K HN 0.444 nan 8.250 nan 0.000 0.438 25 A N 0.445 123.270 122.820 0.007 0.000 1.969 25 A HA -0.124 4.188 4.320 -0.013 0.000 0.218 25 A C 2.193 179.802 177.584 0.043 0.000 1.169 25 A CA 1.706 53.753 52.037 0.016 0.000 0.635 25 A CB -0.361 18.635 19.000 -0.007 0.000 0.810 25 A HN 0.263 nan 8.150 nan 0.000 0.445 26 R N 0.118 120.635 120.500 0.028 0.000 2.090 26 R HA -0.033 4.299 4.340 -0.013 0.000 0.228 26 R C 2.250 178.612 176.300 0.103 0.000 1.110 26 R CA 1.752 57.892 56.100 0.067 0.000 0.973 26 R CB -0.549 29.767 30.300 0.026 0.000 0.869 26 R HN 0.557 nan 8.270 nan 0.000 0.440 27 R N -0.692 119.833 120.500 0.040 0.000 2.073 27 R HA -0.109 4.223 4.340 -0.013 0.000 0.234 27 R C 1.666 177.979 176.300 0.022 0.000 1.134 27 R CA 2.153 58.258 56.100 0.010 0.000 0.952 27 R CB -0.591 29.685 30.300 -0.041 0.000 0.850 27 R HN 0.233 nan 8.270 nan 0.000 0.433 28 T N 0.828 115.403 114.554 0.036 0.000 2.635 28 T HA -0.221 4.121 4.350 -0.013 0.000 0.267 28 T C 1.347 176.085 174.700 0.064 0.000 1.040 28 T CA 1.814 63.936 62.100 0.038 0.000 1.156 28 T CB -0.451 68.444 68.868 0.044 0.000 0.863 28 T HN 0.343 nan 8.240 nan 0.000 0.430 29 F N 1.329 121.259 119.950 -0.033 0.000 2.171 29 F HA 0.004 4.523 4.527 -0.013 0.000 0.300 29 F C 1.858 177.640 175.800 -0.031 0.000 1.090 29 F CA 1.104 59.083 58.000 -0.035 0.000 1.293 29 F CB -0.394 38.581 39.000 -0.042 0.000 1.013 29 F HN 0.074 nan 8.300 nan 0.000 0.486 30 L N -0.287 120.907 121.223 -0.047 0.000 2.291 30 L HA -0.132 4.200 4.340 -0.013 0.000 0.214 30 L C 2.335 179.107 176.870 -0.165 0.000 1.120 30 L CA 0.839 55.587 54.840 -0.153 0.000 0.799 30 L CB -0.515 41.542 42.059 -0.004 0.000 0.925 30 L HN 0.245 nan 8.230 nan 0.000 0.446 31 Q N -0.675 119.058 119.800 -0.113 0.000 2.165 31 Q HA 0.011 4.344 4.340 -0.013 0.000 0.197 31 Q C 0.796 176.729 176.000 -0.111 0.000 0.952 31 Q CA 1.052 56.801 55.803 -0.090 0.000 0.848 31 Q CB 0.386 29.092 28.738 -0.053 0.000 0.931 31 Q HN 0.446 nan 8.270 nan 0.000 0.470 32 S N -0.322 115.302 115.700 -0.128 0.000 2.542 32 S HA 0.700 5.162 4.470 -0.013 0.000 0.245 32 S C -0.337 174.154 174.600 -0.182 0.000 1.325 32 S CA -0.346 57.783 58.200 -0.118 0.000 1.176 32 S CB 1.287 64.453 63.200 -0.056 0.000 1.045 32 S HN 0.281 nan 8.310 nan 0.000 0.481 33 G N 1.631 110.274 108.800 -0.261 0.000 2.466 33 G HA2 0.418 4.370 3.960 -0.013 0.000 0.291 33 G HA3 0.418 4.370 3.960 -0.013 0.000 0.291 33 G C -1.875 172.861 174.900 -0.274 0.000 1.460 33 G CA -0.793 44.106 45.100 -0.335 0.000 0.791 33 G HN 0.409 nan 8.290 nan 0.000 0.505 34 Q N 1.011 120.705 119.800 -0.176 0.000 2.361 34 Q HA 0.330 4.662 4.340 -0.013 0.000 0.250 34 Q C 0.207 176.128 176.000 -0.132 0.000 1.023 34 Q CA -0.094 55.639 55.803 -0.117 0.000 0.915 34 Q CB 1.510 30.220 28.738 -0.047 0.000 1.238 34 Q HN 0.421 nan 8.270 nan 0.000 0.451 35 L N 2.323 123.457 121.223 -0.147 0.000 2.439 35 L HA 0.256 4.588 4.340 -0.013 0.000 0.261 35 L C 0.821 177.692 176.870 0.000 0.000 1.153 35 L CA -0.671 54.117 54.840 -0.087 0.000 0.808 35 L CB 0.461 42.462 42.059 -0.097 0.000 1.126 35 L HN 0.571 nan 8.230 nan 0.000 0.460 36 D N -0.905 119.537 120.400 0.071 0.000 2.549 36 D HA 0.080 4.712 4.640 -0.013 0.000 0.270 36 D C 0.253 176.591 176.300 0.062 0.000 1.181 36 D CA -0.546 53.501 54.000 0.079 0.000 1.070 36 D CB 0.721 41.602 40.800 0.136 0.000 1.154 36 D HN 0.363 nan 8.370 nan 0.000 0.602 37 D N -0.531 119.895 120.400 0.044 0.000 2.092 37 D HA -0.184 4.448 4.640 -0.013 0.000 0.193 37 D C 2.098 178.405 176.300 0.011 0.000 0.994 37 D CA 1.763 55.774 54.000 0.019 0.000 0.828 37 D CB -0.095 40.711 40.800 0.009 0.000 0.963 37 D HN 0.602 nan 8.370 nan 0.000 0.450 38 R N 0.419 120.922 120.500 0.005 0.000 2.115 38 R HA -0.068 4.264 4.340 -0.013 0.000 0.230 38 R C 2.280 178.568 176.300 -0.020 0.000 1.111 38 R CA 0.618 56.690 56.100 -0.048 0.000 0.976 38 R CB -0.730 29.485 30.300 -0.142 0.000 0.870 38 R HN 0.109 nan 8.270 nan 0.000 0.445 39 L N 1.813 123.079 121.223 0.072 0.000 2.017 39 L HA -0.083 4.249 4.340 -0.013 0.000 0.208 39 L C 2.001 178.904 176.870 0.054 0.000 1.073 39 L CA 1.796 56.714 54.840 0.131 0.000 0.745 39 L CB -0.520 41.689 42.059 0.250 0.000 0.894 39 L HN 0.121 nan 8.230 nan 0.000 0.432 40 K N -0.999 119.418 120.400 0.029 0.000 2.147 40 K HA -0.094 4.218 4.320 -0.013 0.000 0.205 40 K C 1.921 178.516 176.600 -0.008 0.000 1.049 40 K CA 1.231 57.518 56.287 0.000 0.000 0.936 40 K CB -0.273 32.223 32.500 -0.008 0.000 0.722 40 K HN 0.436 nan 8.250 nan 0.000 0.446 41 A N 0.595 123.409 122.820 -0.011 0.000 2.119 41 A HA 0.055 4.367 4.320 -0.013 0.000 0.217 41 A C 2.034 179.600 177.584 -0.030 0.000 1.153 41 A CA 1.322 53.344 52.037 -0.025 0.000 0.692 41 A CB -0.231 18.751 19.000 -0.030 0.000 0.799 41 A HN 0.298 nan 8.150 nan 0.000 0.458 42 A N -0.647 122.162 122.820 -0.017 0.000 2.195 42 A HA 0.416 4.728 4.320 -0.013 0.000 0.210 42 A C 0.784 178.360 177.584 -0.012 0.000 1.165 42 A CA -0.274 51.756 52.037 -0.012 0.000 0.806 42 A CB -0.306 18.701 19.000 0.011 0.000 0.847 42 A HN 0.396 nan 8.150 nan 0.000 0.482 43 L N 2.751 123.966 121.223 -0.014 0.000 2.534 43 L HA 0.144 4.476 4.340 -0.013 0.000 0.271 43 L C -1.787 175.060 176.870 -0.039 0.000 1.178 43 L CA -1.278 53.550 54.840 -0.019 0.000 0.907 43 L CB 0.168 42.216 42.059 -0.020 0.000 1.164 43 L HN 0.238 nan 8.230 nan 0.000 0.482 44 P HA 0.073 nan 4.420 nan 0.000 0.271 44 P C -0.842 176.430 177.300 -0.048 0.000 1.218 44 P CA -0.587 62.471 63.100 -0.069 0.000 0.780 44 P CB 0.978 32.633 31.700 -0.075 0.000 0.901 45 K N 2.506 122.884 120.400 -0.037 0.000 2.258 45 K HA 0.149 4.461 4.320 -0.013 0.000 0.284 45 K C 0.263 176.909 176.600 0.077 0.000 1.051 45 K CA -0.082 56.210 56.287 0.007 0.000 0.923 45 K CB 0.188 32.685 32.500 -0.004 0.000 1.046 45 K HN 0.330 nan 8.250 nan 0.000 0.474 46 E N 2.720 122.975 120.200 0.091 0.000 2.409 46 E HA 0.126 4.469 4.350 -0.013 0.000 0.257 46 E C -0.612 176.161 176.600 0.289 0.000 1.150 46 E CA 0.075 56.575 56.400 0.167 0.000 0.942 46 E CB 0.509 30.309 29.700 0.167 0.000 0.979 46 E HN 0.635 nan 8.360 nan 0.000 0.447 47 Y N -1.668 118.737 120.300 0.175 0.000 2.702 47 Y HA 0.209 4.755 4.550 -0.006 0.000 0.336 47 Y C -1.597 174.404 175.900 0.167 0.000 1.203 47 Y CA -1.420 56.757 58.100 0.129 0.000 1.072 47 Y CB 0.840 39.348 38.460 0.080 0.000 1.327 47 Y HN 0.272 nan 8.280 nan 0.000 0.456 48 D N 1.693 122.153 120.400 0.100 0.000 2.352 48 D HA 0.220 4.852 4.640 -0.013 0.000 0.245 48 D C 0.828 177.091 176.300 -0.061 0.000 1.224 48 D CA -0.170 53.805 54.000 -0.042 0.000 0.879 48 D CB 0.943 41.762 40.800 0.032 0.000 1.057 48 D HN 0.833 nan 8.370 nan 0.000 0.491 49 c N 1.275 119.688 118.600 -0.311 0.000 2.563 49 c HA 0.043 4.605 4.570 -0.013 0.000 0.268 49 c C 2.255 176.362 174.090 0.029 0.000 1.365 49 c CA 0.504 56.757 56.329 -0.127 0.000 1.754 49 c CB -1.364 41.005 42.510 -0.233 0.000 1.932 49 c HN 0.676 nan 8.230 nan 0.000 0.536 50 T N -0.070 114.468 114.554 -0.027 0.000 2.977 50 T HA -0.134 4.208 4.350 -0.013 0.000 0.271 50 T C 1.454 176.177 174.700 0.038 0.000 1.105 50 T CA 2.180 64.281 62.100 0.001 0.000 1.116 50 T CB -0.964 67.889 68.868 -0.024 0.000 0.878 50 T HN 0.768 nan 8.240 nan 0.000 0.509 51 T N -1.085 113.506 114.554 0.062 0.000 3.022 51 T HA 0.191 4.533 4.350 -0.013 0.000 0.250 51 T C 0.545 175.304 174.700 0.099 0.000 1.060 51 T CA -0.395 61.747 62.100 0.071 0.000 1.013 51 T CB -0.154 68.754 68.868 0.067 0.000 0.982 51 T HN 0.728 nan 8.240 nan 0.000 0.508 52 E N 1.477 121.766 120.200 0.148 0.000 2.343 52 E HA 0.523 4.865 4.350 -0.013 0.000 0.269 52 E C -0.602 176.069 176.600 0.118 0.000 1.047 52 E CA -0.863 55.629 56.400 0.154 0.000 0.874 52 E CB 1.082 30.929 29.700 0.246 0.000 1.033 52 E HN 0.321 nan 8.360 nan 0.000 0.409 53 A N 3.374 126.250 122.820 0.092 0.000 2.301 53 A HA 0.409 4.721 4.320 -0.013 0.000 0.298 53 A C 0.052 177.697 177.584 0.102 0.000 1.185 53 A CA -0.357 51.731 52.037 0.086 0.000 0.830 53 A CB 0.703 19.741 19.000 0.063 0.000 1.112 53 A HN 0.738 nan 8.150 nan 0.000 0.508 54 T N 0.822 115.450 114.554 0.124 0.000 2.952 54 T HA 0.725 5.067 4.350 -0.013 0.000 0.286 54 T C -2.749 172.067 174.700 0.194 0.000 1.024 54 T CA -2.032 60.164 62.100 0.160 0.000 1.029 54 T CB 1.131 70.110 68.868 0.184 0.000 1.094 54 T HN 0.467 nan 8.240 nan 0.000 0.515 55 P HA 0.175 nan 4.420 nan 0.000 0.265 55 P C -0.633 176.890 177.300 0.371 0.000 1.193 55 P CA -0.311 62.956 63.100 0.280 0.000 0.765 55 P CB 0.343 32.260 31.700 0.361 0.000 0.823 56 N N 3.297 122.077 118.700 0.134 0.000 2.524 56 N HA 0.310 5.042 4.740 -0.013 0.000 0.283 56 N C -2.093 173.187 175.510 -0.383 0.000 1.142 56 N CA -1.630 51.383 53.050 -0.062 0.000 0.984 56 N CB -0.050 38.385 38.487 -0.088 0.000 1.155 56 N HN 0.358 nan 8.380 nan 0.000 0.467 57 P HA 0.101 nan 4.420 nan 0.000 0.276 57 P C -0.694 176.209 177.300 -0.662 0.000 1.252 57 P CA -0.319 61.948 63.100 -1.387 0.000 0.802 57 P CB 0.877 31.605 31.700 -1.620 0.000 1.035 58 Q N 0.786 120.272 119.800 -0.523 0.000 2.297 58 Q HA 0.088 4.420 4.340 -0.013 0.000 0.267 58 Q C 0.226 176.105 176.000 -0.202 0.000 1.006 58 Q CA -0.042 55.609 55.803 -0.252 0.000 0.896 58 Q CB 0.363 29.041 28.738 -0.101 0.000 1.186 58 Q HN 0.307 nan 8.270 nan 0.000 0.392 59 Q N 1.266 120.974 119.800 -0.152 0.000 2.293 59 Q HA 0.348 4.680 4.340 -0.013 0.000 0.251 59 Q C 0.662 176.624 176.000 -0.065 0.000 0.930 59 Q CA 0.668 56.402 55.803 -0.114 0.000 0.893 59 Q CB 1.432 30.110 28.738 -0.101 0.000 1.215 59 Q HN 0.905 nan 8.270 nan 0.000 0.425 60 G N 2.657 111.428 108.800 -0.048 0.000 2.528 60 G HA2 -0.327 3.625 3.960 -0.013 0.000 0.262 60 G HA3 -0.327 3.625 3.960 -0.013 0.000 0.262 60 G C -0.290 174.613 174.900 0.005 0.000 1.200 60 G CA 0.140 45.227 45.100 -0.022 0.000 0.951 60 G HN 0.668 nan 8.290 nan 0.000 0.566 61 E N 0.473 120.683 120.200 0.016 0.000 2.351 61 E HA 0.346 4.688 4.350 -0.013 0.000 0.266 61 E C 1.075 177.717 176.600 0.071 0.000 1.031 61 E CA -0.311 56.116 56.400 0.046 0.000 0.911 61 E CB 0.116 29.835 29.700 0.033 0.000 0.986 61 E HN 0.429 nan 8.360 nan 0.000 0.446 62 M N 5.088 124.763 119.600 0.125 0.000 2.427 62 M HA 0.046 4.518 4.480 -0.013 0.000 0.345 62 M C -1.357 175.013 176.300 0.117 0.000 1.653 62 M CA 0.297 55.685 55.300 0.147 0.000 1.138 62 M CB 0.180 32.896 32.600 0.193 0.000 1.995 62 M HN 0.302 nan 8.290 nan 0.000 0.459 63 V N 7.487 127.460 119.914 0.098 0.000 2.577 63 V HA 0.587 4.699 4.120 -0.013 0.000 0.303 63 V C -0.400 175.738 176.094 0.075 0.000 1.042 63 V CA -0.658 61.686 62.300 0.074 0.000 0.872 63 V CB 2.124 33.981 31.823 0.056 0.000 0.998 63 V HN 0.688 nan 8.190 nan 0.000 0.423 64 I N 4.386 124.992 120.570 0.060 0.000 2.656 64 I HA 0.505 4.667 4.170 -0.013 0.000 0.292 64 I C -2.691 173.480 176.117 0.091 0.000 1.144 64 I CA -2.140 59.195 61.300 0.058 0.000 1.038 64 I CB 2.292 40.306 38.000 0.023 0.000 1.244 64 I HN 0.354 nan 8.210 nan 0.000 0.420 65 P HA 0.045 nan 4.420 nan 0.000 0.273 65 P C -0.943 176.542 177.300 0.308 0.000 1.252 65 P CA -0.178 63.029 63.100 0.178 0.000 0.809 65 P CB 0.365 32.176 31.700 0.185 0.000 1.017 66 R N 0.673 121.343 120.500 0.283 0.000 2.387 66 R HA 0.425 4.757 4.340 -0.013 0.000 0.314 66 R C 0.764 177.086 176.300 0.037 0.000 0.958 66 R CA -0.728 55.500 56.100 0.212 0.000 0.846 66 R CB 1.088 31.475 30.300 0.145 0.000 1.147 66 R HN 0.444 nan 8.270 nan 0.000 0.447 67 R N 2.131 122.430 120.500 -0.334 0.000 2.343 67 R HA -0.109 4.223 4.340 -0.013 0.000 0.182 67 R C -0.078 175.944 176.300 -0.463 0.000 0.893 67 R CA 1.139 56.648 56.100 -0.985 0.000 1.022 67 R CB -0.521 29.142 30.300 -1.061 0.000 0.658 67 R HN 0.608 nan 8.270 nan 0.000 0.521 68 Y N 2.069 122.243 120.300 -0.209 0.000 2.847 68 Y HA -0.168 4.375 4.550 -0.013 0.000 0.370 68 Y C 1.524 177.403 175.900 -0.036 0.000 1.335 68 Y CA 0.094 58.138 58.100 -0.093 0.000 1.693 68 Y CB -0.009 38.424 38.460 -0.044 0.000 1.209 68 Y HN 0.410 nan 8.280 nan 0.000 0.517 69 L N 2.230 123.521 121.223 0.113 0.000 1.963 69 L HA -0.211 4.121 4.340 -0.013 0.000 0.220 69 L C 1.031 177.958 176.870 0.095 0.000 1.076 69 L CA 1.805 56.697 54.840 0.086 0.000 0.772 69 L CB -0.204 41.898 42.059 0.071 0.000 0.892 69 L HN 0.451 nan 8.230 nan 0.000 0.435 70 S N 0.208 115.967 115.700 0.098 0.000 2.420 70 S HA 0.559 5.021 4.470 -0.013 0.000 0.313 70 S C 0.002 174.649 174.600 0.078 0.000 1.079 70 S CA -0.075 58.169 58.200 0.073 0.000 1.104 70 S CB 0.138 63.366 63.200 0.047 0.000 0.969 70 S HN 1.014 nan 8.310 nan 0.000 0.471 71 G N 4.335 113.181 108.800 0.077 0.000 2.750 71 G HA2 -0.246 3.706 3.960 -0.013 0.000 0.228 71 G HA3 -0.246 3.706 3.960 -0.013 0.000 0.228 71 G C 0.123 175.072 174.900 0.081 0.000 1.367 71 G CA -0.541 44.600 45.100 0.068 0.000 0.871 71 G HN 0.604 nan 8.290 nan 0.000 0.560 72 N N 1.178 119.903 118.700 0.042 0.000 2.542 72 N HA 0.155 4.887 4.740 -0.013 0.000 0.234 72 N C 0.581 175.942 175.510 -0.248 0.000 1.257 72 N CA 1.117 54.156 53.050 -0.018 0.000 0.883 72 N CB -0.460 38.016 38.487 -0.018 0.000 1.197 72 N HN 0.669 nan 8.380 nan 0.000 0.488 73 H N -2.484 116.298 119.070 -0.480 0.000 3.033 73 H HA 0.222 4.770 4.556 -0.013 0.000 0.243 73 H C 0.741 175.863 175.328 -0.342 0.000 1.543 73 H CA 0.338 55.892 56.048 -0.824 0.000 1.216 73 H CB -0.157 29.403 29.762 -0.337 0.000 1.858 73 H HN 0.199 nan 8.280 nan 0.000 0.738 74 G N 0.992 109.897 108.800 0.175 0.000 2.578 74 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.284 74 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.284 74 G C -2.370 172.639 174.900 0.183 0.000 1.283 74 G CA -0.077 45.086 45.100 0.104 0.000 0.944 74 G HN 0.509 nan 8.290 nan 0.000 0.558 75 P HA 0.303 nan 4.420 nan 0.000 0.260 75 P C 0.212 177.607 177.300 0.159 0.000 1.172 75 P CA 0.107 63.276 63.100 0.115 0.000 0.760 75 P CB 0.500 32.242 31.700 0.070 0.000 0.773 76 V N 2.714 122.701 119.914 0.122 0.000 2.439 76 V HA 0.253 4.365 4.120 -0.013 0.000 0.282 76 V C 0.829 176.927 176.094 0.006 0.000 1.039 76 V CA -1.141 61.182 62.300 0.039 0.000 0.913 76 V CB 1.041 32.802 31.823 -0.104 0.000 0.983 76 V HN 0.581 nan 8.190 nan 0.000 0.460 77 N N 6.363 125.059 118.700 -0.007 0.000 2.217 77 N HA -0.044 4.688 4.740 -0.013 0.000 0.268 77 N C -1.353 174.204 175.510 0.079 0.000 1.290 77 N CA -0.664 52.414 53.050 0.047 0.000 0.831 77 N CB 1.369 39.899 38.487 0.072 0.000 1.057 77 N HN 0.456 nan 8.380 nan 0.000 0.481 78 P HA -0.132 nan 4.420 nan 0.000 0.215 78 P C 0.212 177.569 177.300 0.094 0.000 1.157 78 P CA 1.373 64.517 63.100 0.073 0.000 0.859 78 P CB -0.049 31.683 31.700 0.054 0.000 0.786 79 D N -1.540 118.918 120.400 0.097 0.000 2.346 79 D HA -0.137 4.496 4.640 -0.013 0.000 0.248 79 D C 0.982 177.355 176.300 0.121 0.000 1.173 79 D CA -0.172 53.881 54.000 0.088 0.000 0.878 79 D CB -1.133 39.708 40.800 0.069 0.000 0.919 79 D HN 0.240 nan 8.370 nan 0.000 0.513 80 Y N 1.430 121.740 120.300 0.017 0.000 2.477 80 Y HA 0.051 4.593 4.550 -0.013 0.000 0.303 80 Y C 0.536 176.448 175.900 0.020 0.000 1.202 80 Y CA 0.283 58.392 58.100 0.016 0.000 1.282 80 Y CB 0.279 38.734 38.460 -0.009 0.000 1.071 80 Y HN -0.183 nan 8.280 nan 0.000 0.510 81 E N 0.593 120.792 120.200 -0.002 0.000 3.167 81 E HA 0.161 4.503 4.350 -0.013 0.000 0.210 81 E C -2.281 174.297 176.600 -0.038 0.000 1.004 81 E CA -1.229 55.147 56.400 -0.041 0.000 1.256 81 E CB 0.795 30.508 29.700 0.021 0.000 1.193 81 E HN 0.389 nan 8.360 nan 0.000 0.448 82 P HA 0.030 nan 4.420 nan 0.000 0.203 82 P C 1.188 178.474 177.300 -0.023 0.000 1.106 82 P CA 0.145 63.231 63.100 -0.024 0.000 0.918 82 P CB 0.713 32.406 31.700 -0.012 0.000 0.754 83 V N 0.620 120.521 119.914 -0.022 0.000 3.444 83 V HA 0.046 4.159 4.120 -0.013 0.000 0.308 83 V C 1.742 177.863 176.094 0.046 0.000 1.371 83 V CA 0.331 62.634 62.300 0.005 0.000 1.141 83 V CB -0.438 31.399 31.823 0.024 0.000 1.037 83 V HN -0.175 nan 8.190 nan 0.000 0.433 84 V N -1.067 118.842 119.914 -0.008 0.000 2.970 84 V HA -0.133 3.979 4.120 -0.013 0.000 0.260 84 V C 2.411 178.557 176.094 0.088 0.000 1.100 84 V CA 1.969 64.295 62.300 0.044 0.000 1.122 84 V CB -1.291 30.416 31.823 -0.192 0.000 0.721 84 V HN 0.578 nan 8.190 nan 0.000 0.483 85 T N 0.969 115.545 114.554 0.036 0.000 2.759 85 T HA -0.206 4.136 4.350 -0.013 0.000 0.269 85 T C 1.884 176.622 174.700 0.064 0.000 1.042 85 T CA 2.001 64.128 62.100 0.045 0.000 1.140 85 T CB -0.319 68.562 68.868 0.022 0.000 0.864 85 T HN 0.429 nan 8.240 nan 0.000 0.455 86 L N -0.263 120.972 121.223 0.020 0.000 1.971 86 L HA -0.188 4.144 4.340 -0.013 0.000 0.215 86 L C 2.198 179.084 176.870 0.026 0.000 1.072 86 L CA 1.798 56.614 54.840 -0.039 0.000 0.758 86 L CB -0.396 41.517 42.059 -0.244 0.000 0.889 86 L HN 0.319 nan 8.230 nan 0.000 0.433 87 Y N -0.521 119.899 120.300 0.200 0.000 2.242 87 Y HA -0.161 4.381 4.550 -0.013 0.000 0.291 87 Y C 2.677 178.710 175.900 0.222 0.000 1.137 87 Y CA 0.879 59.122 58.100 0.238 0.000 1.181 87 Y CB -0.193 38.375 38.460 0.180 0.000 0.989 87 Y HN 0.121 nan 8.280 nan 0.000 0.527 88 R N 0.041 120.703 120.500 0.269 0.000 2.115 88 R HA -0.124 4.208 4.340 -0.013 0.000 0.230 88 R C 1.208 177.600 176.300 0.153 0.000 1.111 88 R CA 1.319 57.523 56.100 0.173 0.000 0.976 88 R CB -0.520 29.844 30.300 0.106 0.000 0.870 88 R HN 0.396 nan 8.270 nan 0.000 0.445 89 D N 0.307 120.800 120.400 0.155 0.000 2.183 89 D HA -0.111 4.521 4.640 -0.013 0.000 0.203 89 D C 1.573 177.951 176.300 0.129 0.000 0.969 89 D CA 0.625 54.699 54.000 0.123 0.000 0.842 89 D CB -0.259 40.608 40.800 0.112 0.000 0.957 89 D HN 0.072 nan 8.370 nan 0.000 0.484 90 F N 2.088 122.041 119.950 0.005 0.000 2.102 90 F HA -0.148 4.371 4.527 -0.013 0.000 0.298 90 F C 2.048 177.809 175.800 -0.064 0.000 1.105 90 F CA 1.530 59.465 58.000 -0.109 0.000 1.239 90 F CB -0.059 38.780 39.000 -0.268 0.000 0.991 90 F HN -0.095 nan 8.300 nan 0.000 0.474 91 E N 0.155 120.357 120.200 0.003 0.000 2.106 91 E HA -0.238 4.104 4.350 -0.013 0.000 0.192 91 E C 2.088 178.652 176.600 -0.060 0.000 0.984 91 E CA 1.366 57.716 56.400 -0.082 0.000 0.806 91 E CB -0.272 29.477 29.700 0.081 0.000 0.750 91 E HN 0.492 nan 8.360 nan 0.000 0.458 92 K N 1.460 121.879 120.400 0.032 0.000 2.062 92 K HA -0.095 4.217 4.320 -0.013 0.000 0.205 92 K C 2.028 178.693 176.600 0.109 0.000 1.051 92 K CA 1.016 57.384 56.287 0.135 0.000 0.941 92 K CB -0.085 32.503 32.500 0.146 0.000 0.719 92 K HN 0.029 nan 8.250 nan 0.000 0.440 93 I N 1.367 121.948 120.570 0.019 0.000 2.315 93 I HA -0.225 3.937 4.170 -0.013 0.000 0.248 93 I C 2.212 178.322 176.117 -0.012 0.000 1.117 93 I CA 0.952 62.264 61.300 0.020 0.000 1.404 93 I CB -0.218 37.792 38.000 0.016 0.000 1.071 93 I HN 0.212 nan 8.210 nan 0.000 0.419 94 S N 0.814 116.421 115.700 -0.155 0.000 2.348 94 S HA -0.186 4.276 4.470 -0.013 0.000 0.221 94 S C 2.300 176.898 174.600 -0.004 0.000 1.033 94 S CA 1.485 59.582 58.200 -0.172 0.000 1.010 94 S CB -0.395 62.560 63.200 -0.408 0.000 0.891 94 S HN 0.546 nan 8.310 nan 0.000 0.442 95 A N 1.047 123.896 122.820 0.047 0.000 1.902 95 A HA -0.127 4.186 4.320 -0.013 0.000 0.217 95 A C 2.332 180.071 177.584 0.259 0.000 1.181 95 A CA 2.132 54.254 52.037 0.143 0.000 0.623 95 A CB -1.337 17.701 19.000 0.064 0.000 0.818 95 A HN 0.484 nan 8.150 nan 0.000 0.443 96 T N 0.323 115.039 114.554 0.270 0.000 2.708 96 T HA -0.074 4.268 4.350 -0.013 0.000 0.266 96 T C 1.819 176.585 174.700 0.109 0.000 1.037 96 T CA 1.467 63.681 62.100 0.190 0.000 1.146 96 T CB -0.368 68.561 68.868 0.101 0.000 0.865 96 T HN 0.362 nan 8.240 nan 0.000 0.435 97 L N 0.571 121.859 121.223 0.108 0.000 2.046 97 L HA -0.018 4.314 4.340 -0.013 0.000 0.208 97 L C 2.967 179.906 176.870 0.115 0.000 1.077 97 L CA 1.315 56.207 54.840 0.086 0.000 0.747 97 L CB -0.858 41.274 42.059 0.122 0.000 0.896 97 L HN 0.359 nan 8.230 nan 0.000 0.432 98 G N -0.505 108.380 108.800 0.143 0.000 2.422 98 G HA2 -0.260 3.692 3.960 -0.013 0.000 0.218 98 G HA3 -0.260 3.692 3.960 -0.013 0.000 0.218 98 G C 1.342 176.370 174.900 0.213 0.000 1.146 98 G CA 0.915 46.132 45.100 0.196 0.000 0.769 98 G HN 0.448 nan 8.290 nan 0.000 0.547 99 N N -0.142 118.663 118.700 0.175 0.000 2.188 99 N HA 0.026 4.758 4.740 -0.013 0.000 0.184 99 N C 2.205 177.746 175.510 0.053 0.000 1.018 99 N CA 0.340 53.477 53.050 0.145 0.000 0.858 99 N CB -0.098 38.500 38.487 0.185 0.000 0.989 99 N HN 0.222 nan 8.380 nan 0.000 0.426 100 L N -0.028 121.173 121.223 -0.037 0.000 2.093 100 L HA -0.200 4.132 4.340 -0.013 0.000 0.208 100 L C 2.309 179.121 176.870 -0.096 0.000 1.085 100 L CA 1.122 55.817 54.840 -0.241 0.000 0.755 100 L CB -0.400 41.216 42.059 -0.738 0.000 0.904 100 L HN 0.270 nan 8.230 nan 0.000 0.435 101 Y N -0.317 119.968 120.300 -0.025 0.000 2.181 101 Y HA -0.258 4.282 4.550 -0.018 0.000 0.288 101 Y C 2.347 178.295 175.900 0.079 0.000 1.146 101 Y CA 1.666 59.833 58.100 0.111 0.000 1.164 101 Y CB -0.037 38.502 38.460 0.132 0.000 0.982 101 Y HN -0.137 nan 8.280 nan 0.000 0.515 102 V N 0.227 120.169 119.914 0.048 0.000 2.358 102 V HA -0.305 3.808 4.120 -0.013 0.000 0.246 102 V C 2.601 178.649 176.094 -0.078 0.000 1.047 102 V CA 1.779 64.059 62.300 -0.034 0.000 1.035 102 V CB -1.374 30.485 31.823 0.060 0.000 0.658 102 V HN 0.567 nan 8.190 nan 0.000 0.452 103 A N 0.230 123.026 122.820 -0.040 0.000 1.969 103 A HA -0.167 4.145 4.320 -0.013 0.000 0.218 103 A C 2.390 179.940 177.584 -0.056 0.000 1.169 103 A CA 2.384 54.400 52.037 -0.035 0.000 0.635 103 A CB -0.528 18.457 19.000 -0.024 0.000 0.810 103 A HN 0.634 nan 8.150 nan 0.000 0.445 104 T N -6.145 108.366 114.554 -0.071 0.000 2.978 104 T HA 0.404 4.746 4.350 -0.013 0.000 0.248 104 T C 1.503 176.141 174.700 -0.104 0.000 1.018 104 T CA 1.161 63.239 62.100 -0.036 0.000 1.026 104 T CB 0.056 68.974 68.868 0.085 0.000 1.032 104 T HN 1.682 nan 8.240 nan 0.000 0.485 105 G N 1.995 110.618 108.800 -0.295 0.000 2.166 105 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.260 105 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.260 105 G C -0.068 174.724 174.900 -0.179 0.000 0.986 105 G CA 0.405 45.238 45.100 -0.446 0.000 0.683 105 G HN 0.693 nan 8.290 nan 0.000 0.527 106 K N 0.425 120.840 120.400 0.025 0.000 2.297 106 K HA 0.340 4.652 4.320 -0.013 0.000 0.286 106 K C -1.482 175.238 176.600 0.201 0.000 1.053 106 K CA -1.655 54.682 56.287 0.085 0.000 0.940 106 K CB 1.482 33.993 32.500 0.019 0.000 1.019 106 K HN -0.027 nan 8.250 nan 0.000 0.475 107 P HA -0.145 nan 4.420 nan 0.000 0.226 107 P C 1.248 178.557 177.300 0.015 0.000 1.153 107 P CA 0.353 63.552 63.100 0.164 0.000 0.777 107 P CB 0.257 32.009 31.700 0.086 0.000 0.794 108 V N -1.138 118.690 119.914 -0.144 0.000 2.469 108 V HA -0.279 3.833 4.120 -0.013 0.000 0.251 108 V C 1.729 177.656 176.094 -0.279 0.000 1.064 108 V CA 1.965 64.096 62.300 -0.282 0.000 1.066 108 V CB -1.110 30.437 31.823 -0.460 0.000 0.667 108 V HN 0.034 nan 8.190 nan 0.000 0.461 109 Y N 0.601 120.928 120.300 0.045 0.000 2.314 109 Y HA 0.106 4.656 4.550 0.000 0.000 0.293 109 Y C 2.505 178.417 175.900 0.020 0.000 1.129 109 Y CA 0.918 59.041 58.100 0.039 0.000 1.201 109 Y CB -1.201 37.331 38.460 0.120 0.000 0.999 109 Y HN 0.322 nan 8.280 nan 0.000 0.541 110 A N -0.479 122.408 122.820 0.112 0.000 1.898 110 A HA -0.155 4.157 4.320 -0.013 0.000 0.216 110 A C 2.314 179.883 177.584 -0.025 0.000 1.181 110 A CA 2.144 54.137 52.037 -0.073 0.000 0.620 110 A CB -1.183 17.666 19.000 -0.250 0.000 0.819 110 A HN 0.377 nan 8.150 nan 0.000 0.442 111 T N -0.584 113.961 114.554 -0.015 0.000 2.720 111 T HA -0.197 4.145 4.350 -0.013 0.000 0.268 111 T C 1.911 176.615 174.700 0.007 0.000 1.037 111 T CA 1.649 63.742 62.100 -0.012 0.000 1.144 111 T CB -0.681 68.171 68.868 -0.027 0.000 0.864 111 T HN 0.580 nan 8.240 nan 0.000 0.444 112 c N 0.852 119.462 118.600 0.017 0.000 2.429 112 c HA 0.068 4.630 4.570 -0.013 0.000 0.277 112 c C 2.655 176.779 174.090 0.058 0.000 1.262 112 c CA 0.103 56.459 56.329 0.044 0.000 1.733 112 c CB -1.353 41.195 42.510 0.064 0.000 2.010 112 c HN 0.516 nan 8.230 nan 0.000 0.483 113 L N 0.339 121.596 121.223 0.056 0.000 1.989 113 L HA -0.173 4.159 4.340 -0.013 0.000 0.211 113 L C 2.516 179.410 176.870 0.040 0.000 1.071 113 L CA 1.840 56.703 54.840 0.039 0.000 0.749 113 L CB -0.572 41.502 42.059 0.026 0.000 0.890 113 L HN 0.403 nan 8.230 nan 0.000 0.431 114 L N -0.259 120.983 121.223 0.032 0.000 2.127 114 L HA -0.268 4.064 4.340 -0.013 0.000 0.211 114 L C 2.363 179.265 176.870 0.054 0.000 1.089 114 L CA 1.038 55.904 54.840 0.043 0.000 0.757 114 L CB -0.651 41.422 42.059 0.024 0.000 0.899 114 L HN 0.411 nan 8.230 nan 0.000 0.434 115 N N -0.189 118.541 118.700 0.050 0.000 2.084 115 N HA -0.217 4.515 4.740 -0.013 0.000 0.190 115 N C 1.852 177.416 175.510 0.090 0.000 1.030 115 N CA 1.471 54.556 53.050 0.058 0.000 0.849 115 N CB -0.213 38.306 38.487 0.052 0.000 1.012 115 N HN 0.343 nan 8.380 nan 0.000 0.423 116 M N 0.786 120.447 119.600 0.102 0.000 2.067 116 M HA -0.096 4.376 4.480 -0.013 0.000 0.260 116 M C 1.895 178.308 176.300 0.189 0.000 1.069 116 M CA 1.306 56.697 55.300 0.151 0.000 1.117 116 M CB -0.040 32.619 32.600 0.097 0.000 1.334 116 M HN 0.041 nan 8.290 nan 0.000 0.407 117 L N -0.180 121.123 121.223 0.134 0.000 2.042 117 L HA -0.259 4.073 4.340 -0.013 0.000 0.210 117 L C 2.168 179.088 176.870 0.083 0.000 1.076 117 L CA 1.636 56.582 54.840 0.175 0.000 0.749 117 L CB -1.132 41.054 42.059 0.213 0.000 0.893 117 L HN 0.375 nan 8.230 nan 0.000 0.432 118 D N 0.622 121.061 120.400 0.065 0.000 2.123 118 D HA -0.256 4.376 4.640 -0.013 0.000 0.196 118 D C 2.167 178.439 176.300 -0.047 0.000 0.992 118 D CA 1.436 55.434 54.000 -0.002 0.000 0.833 118 D CB 0.033 40.845 40.800 0.020 0.000 0.954 118 D HN 0.224 nan 8.370 nan 0.000 0.455 119 K N -1.075 119.354 120.400 0.049 0.000 2.211 119 K HA -0.137 4.175 4.320 -0.013 0.000 0.203 119 K C 1.895 178.476 176.600 -0.033 0.000 1.050 119 K CA 0.782 57.088 56.287 0.032 0.000 0.945 119 K CB -0.361 32.205 32.500 0.109 0.000 0.732 119 K HN 0.179 nan 8.250 nan 0.000 0.451 120 W N 1.027 122.140 121.300 -0.312 0.000 2.453 120 W HA 0.138 4.789 4.660 -0.014 0.000 0.289 120 W C 2.503 178.454 176.519 -0.947 0.000 1.215 120 W CA 1.123 58.172 57.345 -0.494 0.000 1.297 120 W CB -0.512 28.713 29.460 -0.390 0.000 1.113 120 W HN 0.217 nan 8.180 nan 0.000 0.551 121 A N 0.538 122.719 122.820 -1.065 0.000 1.877 121 A HA -0.219 4.093 4.320 -0.013 0.000 0.216 121 A C 1.896 179.120 177.584 -0.600 0.000 1.186 121 A CA 1.978 53.189 52.037 -1.377 0.000 0.620 121 A CB -0.692 17.898 19.000 -0.683 0.000 0.822 121 A HN 0.278 nan 8.150 nan 0.000 0.443 122 K N -0.206 119.992 120.400 -0.336 0.000 2.209 122 K HA 0.021 4.333 4.320 -0.013 0.000 0.204 122 K C 1.776 178.267 176.600 -0.181 0.000 1.048 122 K CA 1.008 57.182 56.287 -0.188 0.000 0.940 122 K CB -0.229 32.196 32.500 -0.124 0.000 0.729 122 K HN 0.434 nan 8.250 nan 0.000 0.451 123 A N 0.924 123.597 122.820 -0.244 0.000 2.238 123 A HA -0.025 4.288 4.320 -0.013 0.000 0.208 123 A C -0.263 177.235 177.584 -0.143 0.000 1.177 123 A CA 0.258 52.173 52.037 -0.203 0.000 0.804 123 A CB -0.000 18.830 19.000 -0.282 0.000 0.823 123 A HN 0.278 nan 8.150 nan 0.000 0.482 124 D N -1.235 119.083 120.400 -0.137 0.000 2.708 124 D HA -0.160 4.472 4.640 -0.013 0.000 0.236 124 D C 0.439 176.854 176.300 0.191 0.000 1.146 124 D CA 1.055 55.091 54.000 0.061 0.000 0.662 124 D CB -1.653 39.183 40.800 0.060 0.000 1.059 124 D HN 0.743 nan 8.370 nan 0.000 0.428 125 A N -0.397 122.525 122.820 0.170 0.000 2.448 125 A HA 0.450 4.762 4.320 -0.013 0.000 0.239 125 A C 1.545 179.503 177.584 0.624 0.000 1.080 125 A CA 0.486 52.706 52.037 0.306 0.000 0.779 125 A CB 0.283 19.408 19.000 0.208 0.000 1.026 125 A HN 0.767 nan 8.150 nan 0.000 0.499 126 L N -0.672 120.818 121.223 0.446 0.000 4.040 126 L HA -0.236 4.096 4.340 -0.013 0.000 0.410 126 L C 0.629 177.752 176.870 0.422 0.000 1.187 126 L CA 0.345 55.401 54.840 0.360 0.000 0.956 126 L CB -2.059 40.176 42.059 0.292 0.000 2.022 126 L HN 0.743 nan 8.230 nan 0.000 0.897 127 L N -1.691 119.783 121.223 0.417 0.000 2.730 127 L HA 0.280 4.612 4.340 -0.013 0.000 0.236 127 L C 0.992 177.906 176.870 0.073 0.000 1.061 127 L CA 0.247 55.238 54.840 0.251 0.000 0.898 127 L CB 0.302 42.420 42.059 0.098 0.000 1.270 127 L HN 0.250 nan 8.230 nan 0.000 0.500 128 N N 0.781 119.584 118.700 0.171 0.000 2.546 128 N HA 0.390 5.122 4.740 -0.013 0.000 0.238 128 N C -1.555 174.053 175.510 0.163 0.000 0.984 128 N CA -0.028 53.040 53.050 0.029 0.000 0.935 128 N CB 1.237 39.738 38.487 0.023 0.000 1.122 128 N HN 0.089 nan 8.380 nan 0.000 0.510 129 Y N -1.566 118.768 120.300 0.058 0.000 2.689 129 Y HA 0.359 4.901 4.550 -0.013 0.000 0.333 129 Y C -0.991 174.879 175.900 -0.050 0.000 1.208 129 Y CA -1.513 56.593 58.100 0.010 0.000 1.055 129 Y CB 0.620 39.090 38.460 0.017 0.000 1.304 129 Y HN 0.053 nan 8.280 nan 0.000 0.455 130 D N 3.080 123.516 120.400 0.059 0.000 2.312 130 D HA 0.274 4.907 4.640 -0.013 0.000 0.252 130 D C -1.712 174.479 176.300 -0.181 0.000 1.150 130 D CA -2.703 51.230 54.000 -0.111 0.000 0.870 130 D CB 1.549 42.300 40.800 -0.082 0.000 1.153 130 D HN 0.382 nan 8.370 nan 0.000 0.457 131 P HA -0.116 nan 4.420 nan 0.000 0.228 131 P C 0.077 176.887 177.300 -0.816 0.000 1.151 131 P CA 0.841 63.328 63.100 -1.022 0.000 0.770 131 P CB 0.180 30.764 31.700 -1.859 0.000 0.786 132 K N 0.040 120.156 120.400 -0.473 0.000 2.576 132 K HA 0.249 4.561 4.320 -0.013 0.000 0.209 132 K C 0.732 177.223 176.600 -0.182 0.000 1.049 132 K CA -0.124 55.959 56.287 -0.341 0.000 1.140 132 K CB 0.189 32.539 32.500 -0.250 0.000 0.871 132 K HN 0.155 nan 8.250 nan 0.000 0.479 133 S N -0.732 114.872 115.700 -0.160 0.000 2.677 133 S HA 0.178 4.640 4.470 -0.013 0.000 0.304 133 S C 1.147 175.710 174.600 -0.061 0.000 1.108 133 S CA -0.529 57.638 58.200 -0.054 0.000 0.944 133 S CB 2.325 65.517 63.200 -0.014 0.000 1.127 133 S HN 0.019 nan 8.310 nan 0.000 0.511 134 Q N 1.728 121.568 119.800 0.067 0.000 2.217 134 Q HA -0.124 4.208 4.340 -0.013 0.000 0.209 134 Q C 1.775 177.778 176.000 0.006 0.000 0.988 134 Q CA 2.653 58.558 55.803 0.169 0.000 0.878 134 Q CB -1.107 27.774 28.738 0.238 0.000 0.909 134 Q HN 0.755 nan 8.270 nan 0.000 0.424 135 S N -0.536 115.118 115.700 -0.075 0.000 2.400 135 S HA -0.163 4.299 4.470 -0.013 0.000 0.232 135 S C 1.084 175.423 174.600 -0.435 0.000 1.025 135 S CA 1.007 59.068 58.200 -0.232 0.000 0.993 135 S CB -0.652 62.450 63.200 -0.164 0.000 0.808 135 S HN 0.645 nan 8.310 nan 0.000 0.478 136 W N 1.882 122.808 121.300 -0.624 0.000 2.338 136 W HA -0.167 4.485 4.660 -0.013 0.000 0.304 136 W C 1.586 177.675 176.519 -0.716 0.000 1.212 136 W CA 0.956 57.871 57.345 -0.716 0.000 1.264 136 W CB -0.846 28.177 29.460 -0.727 0.000 1.142 136 W HN 0.354 nan 8.180 nan 0.000 0.512 137 Y N 0.010 119.996 120.300 -0.523 0.000 2.263 137 Y HA -0.186 4.356 4.550 -0.014 0.000 0.292 137 Y C 2.548 177.881 175.900 -0.945 0.000 1.130 137 Y CA 1.696 59.200 58.100 -0.993 0.000 1.179 137 Y CB -1.556 36.358 38.460 -0.910 0.000 0.998 137 Y HN -0.008 nan 8.280 nan 0.000 0.532 138 Q N 0.636 120.240 119.800 -0.327 0.000 2.061 138 Q HA -0.131 4.201 4.340 -0.013 0.000 0.204 138 Q C 2.284 178.153 176.000 -0.218 0.000 0.984 138 Q CA 1.925 57.638 55.803 -0.150 0.000 0.846 138 Q CB -0.714 27.837 28.738 -0.311 0.000 0.902 138 Q HN 0.328 nan 8.270 nan 0.000 0.421 139 V N 1.799 121.488 119.914 -0.374 0.000 2.287 139 V HA -0.278 3.834 4.120 -0.013 0.000 0.248 139 V C 2.346 178.306 176.094 -0.223 0.000 1.053 139 V CA 2.316 64.450 62.300 -0.276 0.000 1.027 139 V CB -1.045 30.567 31.823 -0.352 0.000 0.646 139 V HN 0.667 nan 8.190 nan 0.000 0.447 140 E N -0.847 119.114 120.200 -0.399 0.000 2.153 140 E HA -0.263 4.079 4.350 -0.013 0.000 0.194 140 E C 2.073 178.583 176.600 -0.150 0.000 0.988 140 E CA 1.732 57.934 56.400 -0.332 0.000 0.811 140 E CB -0.279 29.123 29.700 -0.498 0.000 0.746 140 E HN 0.697 nan 8.360 nan 0.000 0.466 141 W N 1.336 122.558 121.300 -0.131 0.000 2.441 141 W HA 0.115 4.766 4.660 -0.014 0.000 0.302 141 W C 2.556 179.068 176.519 -0.012 0.000 1.191 141 W CA 0.882 58.155 57.345 -0.121 0.000 1.327 141 W CB -0.776 28.559 29.460 -0.209 0.000 1.128 141 W HN 0.113 nan 8.180 nan 0.000 0.522 142 S N 0.343 116.198 115.700 0.258 0.000 2.414 142 S HA 0.013 4.475 4.470 -0.013 0.000 0.227 142 S C 2.027 176.780 174.600 0.254 0.000 1.022 142 S CA 1.102 59.489 58.200 0.311 0.000 0.958 142 S CB -0.401 63.028 63.200 0.383 0.000 0.797 142 S HN 0.168 nan 8.310 nan 0.000 0.493 143 A N 1.736 124.619 122.820 0.105 0.000 1.898 143 A HA 0.187 4.499 4.320 -0.013 0.000 0.216 143 A C 2.336 179.894 177.584 -0.043 0.000 1.181 143 A CA 1.525 53.561 52.037 -0.002 0.000 0.620 143 A CB -1.008 17.924 19.000 -0.114 0.000 0.819 143 A HN 0.489 nan 8.150 nan 0.000 0.442 144 A N -0.790 122.011 122.820 -0.031 0.000 1.877 144 A HA -0.090 4.222 4.320 -0.013 0.000 0.216 144 A C 2.311 179.828 177.584 -0.111 0.000 1.186 144 A CA 2.330 54.273 52.037 -0.156 0.000 0.620 144 A CB -1.353 17.659 19.000 0.020 0.000 0.822 144 A HN 0.423 nan 8.150 nan 0.000 0.443 145 T N 0.498 115.123 114.554 0.119 0.000 2.652 145 T HA -0.112 4.230 4.350 -0.013 0.000 0.267 145 T C 2.230 176.971 174.700 0.067 0.000 1.039 145 T CA 1.941 64.141 62.100 0.167 0.000 1.153 145 T CB -0.566 68.361 68.868 0.098 0.000 0.863 145 T HN 0.620 nan 8.240 nan 0.000 0.428 146 A N 1.397 124.218 122.820 0.003 0.000 1.902 146 A HA 0.136 4.448 4.320 -0.013 0.000 0.217 146 A C 2.652 180.239 177.584 0.006 0.000 1.181 146 A CA 1.917 53.938 52.037 -0.026 0.000 0.623 146 A CB -1.123 17.919 19.000 0.069 0.000 0.818 146 A HN 0.524 nan 8.150 nan 0.000 0.443 147 A N -1.134 121.647 122.820 -0.064 0.000 1.933 147 A HA -0.015 4.297 4.320 -0.013 0.000 0.218 147 A C 2.016 179.551 177.584 -0.083 0.000 1.175 147 A CA 1.382 53.347 52.037 -0.119 0.000 0.628 147 A CB -0.774 18.072 19.000 -0.256 0.000 0.814 147 A HN 0.514 nan 8.150 nan 0.000 0.444 148 F N 0.096 120.034 119.950 -0.020 0.000 2.102 148 F HA -0.160 4.359 4.527 -0.014 0.000 0.298 148 F C 2.848 178.725 175.800 0.129 0.000 1.105 148 F CA 0.921 58.894 58.000 -0.045 0.000 1.239 148 F CB -0.212 38.630 39.000 -0.263 0.000 0.991 148 F HN 0.288 nan 8.300 nan 0.000 0.474 149 A N -0.139 122.840 122.820 0.265 0.000 1.873 149 A HA -0.179 4.134 4.320 -0.013 0.000 0.215 149 A C 2.001 179.681 177.584 0.161 0.000 1.186 149 A CA 1.380 53.546 52.037 0.214 0.000 0.616 149 A CB -1.010 18.061 19.000 0.119 0.000 0.823 149 A HN 0.335 nan 8.150 nan 0.000 0.442 150 L N 1.011 122.297 121.223 0.106 0.000 2.131 150 L HA -0.129 4.203 4.340 -0.013 0.000 0.210 150 L C 2.696 179.615 176.870 0.081 0.000 1.092 150 L CA 2.539 57.418 54.840 0.066 0.000 0.759 150 L CB -0.693 41.401 42.059 0.059 0.000 0.903 150 L HN 0.534 nan 8.230 nan 0.000 0.435 151 S N -2.044 113.742 115.700 0.143 0.000 2.442 151 S HA -0.189 4.273 4.470 -0.013 0.000 0.236 151 S C 1.931 176.631 174.600 0.165 0.000 1.007 151 S CA 1.367 59.663 58.200 0.161 0.000 0.965 151 S CB -1.262 62.084 63.200 0.243 0.000 0.773 151 S HN 0.675 nan 8.310 nan 0.000 0.504 152 T N 0.291 114.961 114.554 0.194 0.000 2.995 152 T HA 0.121 4.463 4.350 -0.013 0.000 0.269 152 T C 1.477 176.265 174.700 0.146 0.000 1.091 152 T CA 0.883 63.099 62.100 0.193 0.000 1.128 152 T CB -0.623 68.405 68.868 0.266 0.000 0.891 152 T HN 0.641 nan 8.240 nan 0.000 0.492 153 M N -0.563 119.025 119.600 -0.020 0.000 2.484 153 M HA 0.479 4.952 4.480 -0.013 0.000 0.307 153 M C 1.222 177.482 176.300 -0.068 0.000 1.149 153 M CA -0.321 54.854 55.300 -0.207 0.000 0.972 153 M CB 0.080 32.368 32.600 -0.520 0.000 1.400 153 M HN -0.052 nan 8.290 nan 0.000 0.508 154 M N 0.960 120.566 119.600 0.010 0.000 2.446 154 M HA 0.031 4.503 4.480 -0.013 0.000 0.263 154 M C 1.747 178.062 176.300 0.025 0.000 1.066 154 M CA 1.038 56.349 55.300 0.018 0.000 1.087 154 M CB -0.801 31.818 32.600 0.033 0.000 1.406 154 M HN 0.507 nan 8.290 nan 0.000 0.459 155 A N -0.705 122.142 122.820 0.046 0.000 2.348 155 A HA 0.124 4.436 4.320 -0.013 0.000 0.224 155 A C 0.553 178.175 177.584 0.064 0.000 1.227 155 A CA -0.146 51.924 52.037 0.054 0.000 0.885 155 A CB -0.157 18.884 19.000 0.068 0.000 0.933 155 A HN 0.254 nan 8.150 nan 0.000 0.506 156 E N 1.757 121.990 120.200 0.054 0.000 2.217 156 E HA 0.216 4.558 4.350 -0.013 0.000 0.279 156 E C -1.669 174.955 176.600 0.040 0.000 1.068 156 E CA -2.290 54.151 56.400 0.068 0.000 0.882 156 E CB 0.925 30.627 29.700 0.003 0.000 1.039 156 E HN 0.232 nan 8.360 nan 0.000 0.418 157 P HA 0.065 nan 4.420 nan 0.000 0.245 157 P C -0.376 176.941 177.300 0.028 0.000 1.203 157 P CA 0.248 63.368 63.100 0.033 0.000 0.792 157 P CB 0.494 32.214 31.700 0.033 0.000 0.997 158 N N 0.926 119.647 118.700 0.036 0.000 2.920 158 N HA 0.175 4.907 4.740 -0.013 0.000 0.310 158 N C -0.044 175.476 175.510 0.015 0.000 1.384 158 N CA 0.044 53.110 53.050 0.027 0.000 1.083 158 N CB 1.075 39.583 38.487 0.035 0.000 1.389 158 N HN 0.114 nan 8.380 nan 0.000 0.521 159 V N -2.944 116.974 119.914 0.007 0.000 3.102 159 V HA 0.462 4.575 4.120 -0.013 0.000 0.312 159 V C -0.139 175.956 176.094 0.002 0.000 1.135 159 V CA -1.175 61.124 62.300 -0.003 0.000 1.022 159 V CB 2.351 34.164 31.823 -0.016 0.000 1.056 159 V HN -0.090 nan 8.190 nan 0.000 0.436 160 D N 2.268 122.669 120.400 0.003 0.000 2.346 160 D HA 0.132 4.764 4.640 -0.013 0.000 0.267 160 D C 1.559 177.866 176.300 0.011 0.000 1.320 160 D CA 0.902 54.906 54.000 0.007 0.000 0.951 160 D CB 1.429 42.234 40.800 0.009 0.000 1.079 160 D HN 0.963 nan 8.370 nan 0.000 0.509 161 T N 1.392 115.953 114.554 0.012 0.000 2.821 161 T HA -0.101 4.241 4.350 -0.013 0.000 0.267 161 T C 1.861 176.573 174.700 0.019 0.000 1.046 161 T CA 0.891 63.000 62.100 0.015 0.000 1.139 161 T CB -0.107 68.770 68.868 0.014 0.000 0.871 161 T HN 0.298 nan 8.240 nan 0.000 0.454 162 A N 1.391 124.222 122.820 0.018 0.000 1.930 162 A HA -0.097 4.216 4.320 -0.013 0.000 0.217 162 A C 2.455 180.055 177.584 0.028 0.000 1.175 162 A CA 1.687 53.736 52.037 0.021 0.000 0.627 162 A CB -0.915 18.095 19.000 0.017 0.000 0.815 162 A HN 0.634 nan 8.150 nan 0.000 0.443 163 Q N -0.536 119.279 119.800 0.025 0.000 2.084 163 Q HA -0.210 4.122 4.340 -0.013 0.000 0.202 163 Q C 2.326 178.353 176.000 0.045 0.000 0.978 163 Q CA 1.683 57.504 55.803 0.031 0.000 0.844 163 Q CB -0.147 28.605 28.738 0.025 0.000 0.898 163 Q HN 0.671 nan 8.270 nan 0.000 0.426 164 R N 0.307 120.830 120.500 0.038 0.000 2.083 164 R HA -0.193 4.139 4.340 -0.013 0.000 0.237 164 R C 2.103 178.439 176.300 0.059 0.000 1.137 164 R CA 2.063 58.191 56.100 0.045 0.000 0.951 164 R CB -0.117 30.199 30.300 0.027 0.000 0.851 164 R HN 0.474 nan 8.270 nan 0.000 0.434 165 E N -0.203 120.027 120.200 0.049 0.000 2.110 165 E HA -0.218 4.124 4.350 -0.013 0.000 0.193 165 E C 2.133 178.778 176.600 0.075 0.000 0.988 165 E CA 0.702 57.135 56.400 0.054 0.000 0.804 165 E CB -0.321 29.404 29.700 0.040 0.000 0.745 165 E HN 0.264 nan 8.360 nan 0.000 0.458 166 R N 0.784 121.329 120.500 0.075 0.000 2.091 166 R HA -0.113 4.219 4.340 -0.013 0.000 0.238 166 R C 2.339 178.734 176.300 0.158 0.000 1.136 166 R CA 1.495 57.651 56.100 0.094 0.000 0.959 166 R CB -0.242 30.096 30.300 0.064 0.000 0.856 166 R HN 0.146 nan 8.270 nan 0.000 0.437 167 V N 0.101 120.112 119.914 0.161 0.000 2.591 167 V HA -0.152 3.960 4.120 -0.013 0.000 0.249 167 V C 2.302 178.569 176.094 0.289 0.000 1.053 167 V CA 1.071 63.534 62.300 0.273 0.000 1.068 167 V CB 0.019 31.976 31.823 0.223 0.000 0.689 167 V HN 0.111 nan 8.190 nan 0.000 0.462 168 V N 0.720 120.734 119.914 0.167 0.000 2.343 168 V HA -0.293 3.819 4.120 -0.013 0.000 0.247 168 V C 2.487 178.646 176.094 0.107 0.000 1.051 168 V CA 2.452 64.819 62.300 0.112 0.000 1.036 168 V CB -0.664 31.200 31.823 0.068 0.000 0.654 168 V HN 0.649 nan 8.190 nan 0.000 0.451 169 K N -0.042 120.436 120.400 0.129 0.000 2.026 169 K HA -0.271 4.041 4.320 -0.013 0.000 0.208 169 K C 1.930 178.624 176.600 0.157 0.000 1.048 169 K CA 2.212 58.569 56.287 0.116 0.000 0.929 169 K CB -0.756 31.811 32.500 0.112 0.000 0.713 169 K HN 0.508 nan 8.250 nan 0.000 0.439 170 W N 0.680 122.007 121.300 0.046 0.000 2.321 170 W HA -0.197 4.455 4.660 -0.014 0.000 0.306 170 W C 1.415 177.974 176.519 0.067 0.000 1.217 170 W CA 1.229 58.609 57.345 0.059 0.000 1.257 170 W CB -0.505 29.004 29.460 0.081 0.000 1.145 170 W HN 0.195 nan 8.180 nan 0.000 0.509 171 L N 1.307 122.431 121.223 -0.166 0.000 2.131 171 L HA -0.183 4.149 4.340 -0.013 0.000 0.210 171 L C 2.179 178.898 176.870 -0.252 0.000 1.092 171 L CA 2.418 57.019 54.840 -0.400 0.000 0.759 171 L CB -1.840 40.121 42.059 -0.164 0.000 0.903 171 L HN 0.291 nan 8.230 nan 0.000 0.435 172 N N -0.748 117.883 118.700 -0.115 0.000 2.171 172 N HA -0.152 4.580 4.740 -0.013 0.000 0.184 172 N C 1.993 177.452 175.510 -0.085 0.000 1.021 172 N CA 0.923 53.926 53.050 -0.079 0.000 0.854 172 N CB 0.049 38.520 38.487 -0.026 0.000 0.994 172 N HN 0.168 nan 8.380 nan 0.000 0.426 173 R N -0.051 120.408 120.500 -0.068 0.000 2.083 173 R HA -0.097 4.235 4.340 -0.013 0.000 0.237 173 R C 2.096 178.356 176.300 -0.067 0.000 1.137 173 R CA 1.464 57.538 56.100 -0.045 0.000 0.951 173 R CB -0.644 29.663 30.300 0.011 0.000 0.851 173 R HN 0.138 nan 8.270 nan 0.000 0.434 174 V N 1.037 120.833 119.914 -0.196 0.000 2.287 174 V HA -0.298 3.815 4.120 -0.013 0.000 0.248 174 V C 2.470 178.524 176.094 -0.067 0.000 1.053 174 V CA 2.139 64.339 62.300 -0.167 0.000 1.027 174 V CB -0.763 30.782 31.823 -0.463 0.000 0.646 174 V HN 0.452 nan 8.190 nan 0.000 0.447 175 A N -0.586 122.154 122.820 -0.133 0.000 1.898 175 A HA -0.184 4.128 4.320 -0.013 0.000 0.216 175 A C 2.377 179.880 177.584 -0.135 0.000 1.181 175 A CA 1.578 53.540 52.037 -0.126 0.000 0.620 175 A CB -0.505 18.413 19.000 -0.137 0.000 0.819 175 A HN 0.467 nan 8.150 nan 0.000 0.442 176 R N -1.489 118.944 120.500 -0.111 0.000 2.091 176 R HA -0.168 4.164 4.340 -0.013 0.000 0.238 176 R C 2.296 178.524 176.300 -0.119 0.000 1.136 176 R CA 1.605 57.625 56.100 -0.133 0.000 0.959 176 R CB -0.484 29.766 30.300 -0.084 0.000 0.856 176 R HN 0.792 nan 8.270 nan 0.000 0.437 177 H N 0.078 119.076 119.070 -0.121 0.000 2.333 177 H HA -0.060 4.488 4.556 -0.013 0.000 0.302 177 H C 2.122 177.468 175.328 0.030 0.000 1.075 177 H CA 1.161 57.152 56.048 -0.095 0.000 1.348 177 H CB 0.351 30.112 29.762 -0.002 0.000 1.393 177 H HN 0.160 nan 8.280 nan 0.000 0.509 178 Q N 0.524 120.425 119.800 0.169 0.000 2.061 178 Q HA -0.118 4.214 4.340 -0.013 0.000 0.204 178 Q C 2.101 178.243 176.000 0.237 0.000 0.984 178 Q CA 2.307 58.305 55.803 0.325 0.000 0.846 178 Q CB -0.292 28.524 28.738 0.130 0.000 0.902 178 Q HN 0.619 nan 8.270 nan 0.000 0.421 179 T N -2.246 112.231 114.554 -0.128 0.000 3.148 179 T HA 0.014 4.356 4.350 -0.013 0.000 0.253 179 T C 1.756 176.252 174.700 -0.341 0.000 1.134 179 T CA 0.856 62.755 62.100 -0.334 0.000 1.051 179 T CB -0.139 68.120 68.868 -1.016 0.000 0.959 179 T HN 0.262 nan 8.240 nan 0.000 0.525 180 S N 0.470 115.941 115.700 -0.381 0.000 2.481 180 S HA 0.158 4.620 4.470 -0.013 0.000 0.231 180 S C 0.252 174.568 174.600 -0.472 0.000 0.996 180 S CA -0.473 57.445 58.200 -0.469 0.000 0.942 180 S CB -0.925 61.923 63.200 -0.587 0.000 0.768 180 S HN 0.511 nan 8.310 nan 0.000 0.520 181 F N 3.024 122.907 119.950 -0.112 0.000 2.412 181 F HA 0.388 4.906 4.527 -0.014 0.000 0.348 181 F C -0.705 175.108 175.800 0.021 0.000 1.102 181 F CA -2.280 55.621 58.000 -0.165 0.000 1.196 181 F CB 0.618 39.325 39.000 -0.489 0.000 1.144 181 F HN -0.025 nan 8.300 nan 0.000 0.541 182 P HA 0.072 nan 4.420 nan 0.000 0.215 182 P C 0.401 177.829 177.300 0.213 0.000 1.157 182 P CA 1.284 64.483 63.100 0.165 0.000 0.859 182 P CB 0.235 31.981 31.700 0.077 0.000 0.786 183 G N -0.951 107.899 108.800 0.083 0.000 2.662 183 G HA2 0.173 4.125 3.960 -0.013 0.000 0.686 183 G HA3 0.173 4.125 3.960 -0.013 0.000 0.686 183 G C 0.122 175.055 174.900 0.055 0.000 1.271 183 G CA -0.681 44.496 45.100 0.128 0.000 0.816 183 G HN 0.466 nan 8.290 nan 0.000 0.608 184 G N -0.922 107.910 108.800 0.053 0.000 2.485 184 G HA2 0.457 4.409 3.960 -0.013 0.000 0.260 184 G HA3 0.457 4.409 3.960 -0.013 0.000 0.260 184 G C 0.731 175.643 174.900 0.020 0.000 1.459 184 G CA 0.762 45.877 45.100 0.025 0.000 1.060 184 G HN 0.658 nan 8.290 nan 0.000 0.546 185 D N -0.903 119.503 120.400 0.010 0.000 2.312 185 D HA 0.001 4.633 4.640 -0.013 0.000 0.211 185 D C 2.262 178.520 176.300 -0.071 0.000 0.964 185 D CA 1.397 55.395 54.000 -0.003 0.000 0.877 185 D CB 0.189 41.000 40.800 0.019 0.000 0.924 185 D HN 0.307 nan 8.370 nan 0.000 0.515 186 T N -0.907 113.601 114.554 -0.077 0.000 3.114 186 T HA -0.058 4.284 4.350 -0.013 0.000 0.240 186 T C 1.961 176.562 174.700 -0.164 0.000 0.983 186 T CA 0.683 62.664 62.100 -0.198 0.000 1.151 186 T CB -0.225 68.581 68.868 -0.104 0.000 0.974 186 T HN 0.124 nan 8.240 nan 0.000 0.442 187 S N 2.347 118.068 115.700 0.036 0.000 2.500 187 S HA -0.143 4.319 4.470 -0.013 0.000 0.239 187 S C 2.392 177.079 174.600 0.144 0.000 0.989 187 S CA 1.032 59.336 58.200 0.173 0.000 0.951 187 S CB -1.519 61.928 63.200 0.411 0.000 0.759 187 S HN 0.766 nan 8.310 nan 0.000 0.523 188 C N -0.168 119.177 119.300 0.075 0.000 2.413 188 C HA 0.088 4.540 4.460 -0.013 0.000 0.277 188 C C 2.135 177.127 174.990 0.003 0.000 1.265 188 C CA 0.342 59.407 59.018 0.078 0.000 1.752 188 C CB -1.924 25.842 27.740 0.042 0.000 1.998 188 C HN 0.708 nan 8.230 nan 0.000 0.489 189 C N 0.610 119.829 119.300 -0.136 0.000 4.154 189 C HA 0.281 4.733 4.460 -0.013 0.000 0.359 189 C C 0.884 175.726 174.990 -0.246 0.000 1.702 189 C CA -0.045 58.891 59.018 -0.137 0.000 1.900 189 C CB -1.470 26.218 27.740 -0.086 0.000 3.051 189 C HN 0.865 nan 8.230 nan 0.000 0.670 190 N N 2.209 120.643 118.700 -0.444 0.000 2.645 190 N HA 0.089 4.821 4.740 -0.013 0.000 0.308 190 N C 0.671 175.514 175.510 -1.112 0.000 1.335 190 N CA 0.395 53.136 53.050 -0.515 0.000 0.909 190 N CB -0.561 37.717 38.487 -0.349 0.000 1.109 190 N HN 0.311 nan 8.380 nan 0.000 0.555 191 N N -1.197 116.998 118.700 -0.843 0.000 2.184 191 N HA -0.271 4.461 4.740 -0.013 0.000 0.190 191 N C 1.276 176.498 175.510 -0.480 0.000 1.011 191 N CA 1.683 54.265 53.050 -0.781 0.000 0.867 191 N CB -0.709 37.693 38.487 -0.141 0.000 0.993 191 N HN 0.613 nan 8.380 nan 0.000 0.433 192 H N -0.929 118.022 119.070 -0.199 0.000 2.389 192 H HA -0.027 4.521 4.556 -0.013 0.000 0.299 192 H C 2.154 177.405 175.328 -0.128 0.000 1.081 192 H CA 1.191 57.228 56.048 -0.018 0.000 1.345 192 H CB -0.015 29.713 29.762 -0.057 0.000 1.393 192 H HN 0.336 nan 8.280 nan 0.000 0.520 193 S N 0.027 115.620 115.700 -0.179 0.000 2.387 193 S HA -0.216 4.246 4.470 -0.013 0.000 0.230 193 S C 1.745 176.347 174.600 0.004 0.000 1.035 193 S CA 1.477 59.620 58.200 -0.096 0.000 1.014 193 S CB -0.335 62.768 63.200 -0.162 0.000 0.836 193 S HN 0.552 nan 8.310 nan 0.000 0.466 194 Y N -1.558 118.668 120.300 -0.124 0.000 2.365 194 Y HA 0.056 4.598 4.550 -0.014 0.000 0.293 194 Y C 2.190 177.971 175.900 -0.200 0.000 1.119 194 Y CA 0.047 57.998 58.100 -0.248 0.000 1.203 194 Y CB -0.522 37.682 38.460 -0.426 0.000 1.026 194 Y HN 0.282 nan 8.280 nan 0.000 0.549 195 W N 1.255 122.573 121.300 0.029 0.000 2.358 195 W HA -0.130 4.522 4.660 -0.014 0.000 0.303 195 W C 2.432 178.947 176.519 -0.007 0.000 1.208 195 W CA 0.885 58.242 57.345 0.020 0.000 1.274 195 W CB -0.237 29.221 29.460 -0.003 0.000 1.138 195 W HN -0.125 nan 8.180 nan 0.000 0.515 196 R N -0.036 120.588 120.500 0.208 0.000 2.091 196 R HA -0.124 4.208 4.340 -0.013 0.000 0.238 196 R C 2.487 178.987 176.300 0.334 0.000 1.136 196 R CA 1.427 57.638 56.100 0.186 0.000 0.959 196 R CB -1.327 29.113 30.300 0.235 0.000 0.856 196 R HN 0.322 nan 8.270 nan 0.000 0.437 197 G N 1.923 110.900 108.800 0.294 0.000 2.529 197 G HA2 -0.376 3.576 3.960 -0.013 0.000 0.219 197 G HA3 -0.376 3.576 3.960 -0.013 0.000 0.219 197 G C 1.395 176.365 174.900 0.117 0.000 1.177 197 G CA 1.256 46.454 45.100 0.164 0.000 0.773 197 G HN 0.542 nan 8.290 nan 0.000 0.573 198 Q N -0.018 119.839 119.800 0.094 0.000 2.172 198 Q HA 0.031 4.363 4.340 -0.013 0.000 0.200 198 Q C 2.237 178.255 176.000 0.031 0.000 0.964 198 Q CA 1.570 57.423 55.803 0.084 0.000 0.855 198 Q CB -0.421 28.403 28.738 0.143 0.000 0.918 198 Q HN 0.623 nan 8.270 nan 0.000 0.444 199 E N 0.902 121.137 120.200 0.058 0.000 2.058 199 E HA -0.253 4.089 4.350 -0.013 0.000 0.194 199 E C 1.929 178.508 176.600 -0.035 0.000 0.997 199 E CA 1.419 57.796 56.400 -0.038 0.000 0.801 199 E CB -0.239 29.451 29.700 -0.016 0.000 0.746 199 E HN 0.512 nan 8.360 nan 0.000 0.450 200 A N 0.371 123.234 122.820 0.071 0.000 1.898 200 A HA -0.141 4.171 4.320 -0.013 0.000 0.216 200 A C 2.394 180.049 177.584 0.119 0.000 1.181 200 A CA 1.985 54.083 52.037 0.101 0.000 0.620 200 A CB -0.916 18.259 19.000 0.292 0.000 0.819 200 A HN 0.373 nan 8.150 nan 0.000 0.442 201 T N 0.167 114.792 114.554 0.119 0.000 2.622 201 T HA -0.169 4.173 4.350 -0.013 0.000 0.266 201 T C 1.870 176.666 174.700 0.161 0.000 1.047 201 T CA 1.686 63.887 62.100 0.168 0.000 1.159 201 T CB -0.394 68.520 68.868 0.077 0.000 0.863 201 T HN 0.386 nan 8.240 nan 0.000 0.422 202 I N 0.968 121.536 120.570 -0.002 0.000 2.226 202 I HA -0.035 4.127 4.170 -0.013 0.000 0.245 202 I C 2.010 178.081 176.117 -0.077 0.000 1.100 202 I CA 1.192 62.439 61.300 -0.088 0.000 1.374 202 I CB -0.305 37.423 38.000 -0.452 0.000 1.057 202 I HN 0.247 nan 8.210 nan 0.000 0.413 203 I N 0.199 120.713 120.570 -0.095 0.000 2.546 203 I HA -0.132 4.030 4.170 -0.013 0.000 0.255 203 I C 2.433 178.543 176.117 -0.011 0.000 1.163 203 I CA 1.087 62.345 61.300 -0.070 0.000 1.457 203 I CB -1.067 36.875 38.000 -0.097 0.000 1.092 203 I HN 0.365 nan 8.210 nan 0.000 0.434 204 G N 0.620 109.452 108.800 0.053 0.000 2.408 204 G HA2 -0.144 3.808 3.960 -0.013 0.000 0.217 204 G HA3 -0.144 3.808 3.960 -0.013 0.000 0.217 204 G C 1.706 176.611 174.900 0.009 0.000 1.150 204 G CA 0.548 45.703 45.100 0.093 0.000 0.776 204 G HN 0.212 nan 8.290 nan 0.000 0.542 205 V N 2.211 122.113 119.914 -0.020 0.000 2.270 205 V HA -0.168 3.944 4.120 -0.013 0.000 0.245 205 V C 2.796 178.847 176.094 -0.071 0.000 1.043 205 V CA 1.840 64.062 62.300 -0.130 0.000 1.014 205 V CB -0.477 31.292 31.823 -0.089 0.000 0.645 205 V HN 0.620 nan 8.190 nan 0.000 0.447 206 I N 0.091 120.644 120.570 -0.028 0.000 2.614 206 I HA -0.088 4.074 4.170 -0.013 0.000 0.258 206 I C 2.034 178.144 176.117 -0.011 0.000 1.189 206 I CA 1.835 63.128 61.300 -0.010 0.000 1.462 206 I CB -0.491 37.512 38.000 0.004 0.000 1.092 206 I HN 0.386 nan 8.210 nan 0.000 0.442 207 S N 0.533 116.225 115.700 -0.014 0.000 2.556 207 S HA 0.154 4.616 4.470 -0.013 0.000 0.216 207 S C 0.990 175.584 174.600 -0.010 0.000 0.970 207 S CA -0.063 58.134 58.200 -0.005 0.000 0.912 207 S CB -0.196 63.003 63.200 -0.002 0.000 0.790 207 S HN 0.527 nan 8.310 nan 0.000 0.504 208 K N 1.570 121.951 120.400 -0.031 0.000 3.148 208 K HA -0.207 4.105 4.320 -0.013 0.000 0.267 208 K C -1.223 175.370 176.600 -0.012 0.000 0.996 208 K CA 0.912 57.173 56.287 -0.042 0.000 0.737 208 K CB -1.827 30.654 32.500 -0.031 0.000 1.308 208 K HN 0.471 nan 8.250 nan 0.000 0.470 209 D N 0.705 121.110 120.400 0.007 0.000 2.473 209 D HA 0.130 4.762 4.640 -0.013 0.000 0.226 209 D C 0.314 176.674 176.300 0.100 0.000 1.089 209 D CA -0.506 53.519 54.000 0.043 0.000 0.883 209 D CB 0.858 41.680 40.800 0.037 0.000 1.029 209 D HN 0.205 nan 8.370 nan 0.000 0.517 210 D N 2.573 123.035 120.400 0.103 0.000 2.144 210 D HA -0.190 4.442 4.640 -0.013 0.000 0.199 210 D C 1.493 177.919 176.300 0.209 0.000 0.984 210 D CA 0.790 54.898 54.000 0.181 0.000 0.834 210 D CB 0.240 41.122 40.800 0.136 0.000 0.955 210 D HN 0.681 nan 8.370 nan 0.000 0.465 211 E N 0.221 120.507 120.200 0.143 0.000 2.049 211 E HA -0.212 4.130 4.350 -0.013 0.000 0.198 211 E C 2.057 178.771 176.600 0.191 0.000 1.007 211 E CA 0.776 57.262 56.400 0.143 0.000 0.809 211 E CB -0.061 29.691 29.700 0.086 0.000 0.749 211 E HN 0.011 nan 8.360 nan 0.000 0.450 212 L N 0.273 121.592 121.223 0.161 0.000 1.989 212 L HA -0.154 4.178 4.340 -0.013 0.000 0.211 212 L C 2.266 179.299 176.870 0.271 0.000 1.071 212 L CA 1.762 56.705 54.840 0.172 0.000 0.749 212 L CB -1.154 40.965 42.059 0.101 0.000 0.890 212 L HN 0.294 nan 8.230 nan 0.000 0.431 213 F N 0.558 120.567 119.950 0.098 0.000 2.065 213 F HA -0.277 4.242 4.527 -0.013 0.000 0.298 213 F C 2.654 178.517 175.800 0.105 0.000 1.112 213 F CA 1.786 59.832 58.000 0.077 0.000 1.212 213 F CB -0.398 38.631 39.000 0.049 0.000 0.975 213 F HN 0.035 nan 8.300 nan 0.000 0.476 214 R N -1.387 119.170 120.500 0.095 0.000 2.081 214 R HA -0.238 4.094 4.340 -0.013 0.000 0.235 214 R C 2.138 178.505 176.300 0.112 0.000 1.131 214 R CA 1.856 58.004 56.100 0.080 0.000 0.960 214 R CB -1.198 29.220 30.300 0.197 0.000 0.856 214 R HN 0.522 nan 8.270 nan 0.000 0.436 215 W N 1.193 122.497 121.300 0.007 0.000 2.338 215 W HA -0.123 4.529 4.660 -0.014 0.000 0.304 215 W C 2.169 178.617 176.519 -0.118 0.000 1.212 215 W CA 1.931 59.261 57.345 -0.024 0.000 1.264 215 W CB -0.576 28.884 29.460 -0.001 0.000 1.142 215 W HN 0.123 nan 8.180 nan 0.000 0.512 216 G N 0.484 109.359 108.800 0.126 0.000 2.421 216 G HA2 -0.278 3.674 3.960 -0.013 0.000 0.216 216 G HA3 -0.278 3.674 3.960 -0.013 0.000 0.216 216 G C 1.456 176.166 174.900 -0.316 0.000 1.171 216 G CA 1.348 46.422 45.100 -0.043 0.000 0.775 216 G HN 0.316 nan 8.290 nan 0.000 0.543 217 L N 0.986 121.950 121.223 -0.431 0.000 2.191 217 L HA 0.045 4.377 4.340 -0.013 0.000 0.212 217 L C 3.095 179.617 176.870 -0.580 0.000 1.103 217 L CA 0.714 55.236 54.840 -0.530 0.000 0.769 217 L CB -0.664 41.013 42.059 -0.636 0.000 0.908 217 L HN 0.303 nan 8.230 nan 0.000 0.438 218 G N 0.292 108.598 108.800 -0.823 0.000 2.432 218 G HA2 -0.213 3.739 3.960 -0.013 0.000 0.219 218 G HA3 -0.213 3.739 3.960 -0.013 0.000 0.219 218 G C 1.684 176.202 174.900 -0.636 0.000 1.135 218 G CA 0.282 44.741 45.100 -1.068 0.000 0.767 218 G HN 0.213 nan 8.290 nan 0.000 0.550 219 R N -0.448 119.700 120.500 -0.585 0.000 2.148 219 R HA 0.002 4.334 4.340 -0.013 0.000 0.223 219 R C 2.053 178.163 176.300 -0.317 0.000 1.088 219 R CA 0.631 56.487 56.100 -0.407 0.000 0.985 219 R CB -1.378 28.715 30.300 -0.346 0.000 0.880 219 R HN 0.564 nan 8.270 nan 0.000 0.451 220 Y N 1.456 121.492 120.300 -0.440 0.000 2.145 220 Y HA -0.209 4.333 4.550 -0.013 0.000 0.286 220 Y C 2.248 177.939 175.900 -0.348 0.000 1.145 220 Y CA 1.440 59.284 58.100 -0.428 0.000 1.148 220 Y CB -0.130 38.071 38.460 -0.432 0.000 0.981 220 Y HN -0.230 nan 8.280 nan 0.000 0.507 221 V N 0.892 120.703 119.914 -0.171 0.000 2.287 221 V HA -0.390 3.722 4.120 -0.013 0.000 0.248 221 V C 2.418 178.447 176.094 -0.109 0.000 1.053 221 V CA 2.394 64.598 62.300 -0.160 0.000 1.027 221 V CB -0.884 30.801 31.823 -0.229 0.000 0.646 221 V HN 0.517 nan 8.190 nan 0.000 0.447 222 Q N -0.306 119.390 119.800 -0.172 0.000 2.112 222 Q HA -0.267 4.065 4.340 -0.013 0.000 0.206 222 Q C 2.268 178.205 176.000 -0.105 0.000 0.987 222 Q CA 2.209 57.951 55.803 -0.102 0.000 0.858 222 Q CB -0.254 28.429 28.738 -0.092 0.000 0.905 222 Q HN 0.657 nan 8.270 nan 0.000 0.420 223 A N 0.547 123.188 122.820 -0.299 0.000 1.877 223 A HA -0.184 4.128 4.320 -0.013 0.000 0.216 223 A C 2.001 179.459 177.584 -0.209 0.000 1.186 223 A CA 1.576 53.356 52.037 -0.427 0.000 0.620 223 A CB -0.451 17.892 19.000 -1.097 0.000 0.822 223 A HN 0.395 nan 8.150 nan 0.000 0.443 224 M N -0.275 119.179 119.600 -0.244 0.000 2.202 224 M HA -0.105 4.367 4.480 -0.013 0.000 0.262 224 M C 2.132 178.404 176.300 -0.047 0.000 1.063 224 M CA 1.280 56.508 55.300 -0.119 0.000 1.097 224 M CB -1.915 30.706 32.600 0.035 0.000 1.382 224 M HN 0.470 nan 8.290 nan 0.000 0.413 225 G N -0.860 107.933 108.800 -0.012 0.000 2.598 225 G HA2 0.032 3.984 3.960 -0.013 0.000 0.215 225 G HA3 0.032 3.984 3.960 -0.013 0.000 0.215 225 G C 1.318 176.207 174.900 -0.018 0.000 1.131 225 G CA 0.064 45.162 45.100 -0.003 0.000 0.785 225 G HN 0.429 nan 8.290 nan 0.000 0.539 226 L N 0.738 121.959 121.223 -0.003 0.000 2.872 226 L HA 0.460 4.792 4.340 -0.013 0.000 0.245 226 L C -0.066 176.801 176.870 -0.007 0.000 1.211 226 L CA -0.257 54.590 54.840 0.011 0.000 1.013 226 L CB 0.391 42.506 42.059 0.093 0.000 1.326 226 L HN 0.059 nan 8.230 nan 0.000 0.525 227 I N 0.156 120.671 120.570 -0.092 0.000 2.353 227 I HA 0.178 4.340 4.170 -0.013 0.000 0.293 227 I C 0.072 176.049 176.117 -0.233 0.000 0.992 227 I CA -0.541 60.613 61.300 -0.245 0.000 1.268 227 I CB 1.123 38.934 38.000 -0.314 0.000 1.387 227 I HN 0.146 nan 8.210 nan 0.000 0.478 228 N N 4.693 123.215 118.700 -0.296 0.000 2.444 228 N HA -0.009 4.723 4.740 -0.013 0.000 0.255 228 N C 1.006 176.398 175.510 -0.197 0.000 1.255 228 N CA -0.109 52.808 53.050 -0.222 0.000 0.933 228 N CB 0.748 39.093 38.487 -0.237 0.000 1.143 228 N HN 0.596 nan 8.380 nan 0.000 0.453 229 E N 0.384 120.512 120.200 -0.120 0.000 2.171 229 E HA -0.246 4.096 4.350 -0.013 0.000 0.197 229 E C 0.172 176.717 176.600 -0.091 0.000 0.997 229 E CA 1.358 57.703 56.400 -0.091 0.000 0.810 229 E CB 0.124 29.792 29.700 -0.053 0.000 0.738 229 E HN 0.574 nan 8.360 nan 0.000 0.467 230 D N -1.841 118.498 120.400 -0.102 0.000 2.348 230 D HA 0.019 4.651 4.640 -0.013 0.000 0.211 230 D C 1.348 177.547 176.300 -0.168 0.000 0.998 230 D CA 0.979 54.946 54.000 -0.055 0.000 0.873 230 D CB 0.386 41.213 40.800 0.045 0.000 0.925 230 D HN 0.321 nan 8.370 nan 0.000 0.524 231 G N -0.071 108.512 108.800 -0.361 0.000 2.231 231 G HA2 -0.231 3.721 3.960 -0.013 0.000 0.206 231 G HA3 -0.231 3.721 3.960 -0.013 0.000 0.206 231 G C 0.324 174.710 174.900 -0.856 0.000 0.996 231 G CA 0.110 44.928 45.100 -0.471 0.000 0.645 231 G HN 0.564 nan 8.290 nan 0.000 0.498 232 S N 0.593 115.632 115.700 -1.101 0.000 2.572 232 S HA 0.607 5.069 4.470 -0.013 0.000 0.279 232 S C 0.012 174.171 174.600 -0.735 0.000 1.341 232 S CA -0.267 57.271 58.200 -1.104 0.000 1.043 232 S CB 0.865 63.362 63.200 -1.172 0.000 0.887 232 S HN 0.318 nan 8.310 nan 0.000 0.516 233 F N 1.141 120.874 119.950 -0.363 0.000 2.420 233 F HA 0.208 4.727 4.527 -0.013 0.000 0.352 233 F C 1.693 177.329 175.800 -0.275 0.000 1.108 233 F CA -0.693 57.165 58.000 -0.236 0.000 1.162 233 F CB 0.596 39.540 39.000 -0.093 0.000 1.118 233 F HN 0.356 nan 8.300 nan 0.000 0.510 234 V N 2.787 122.636 119.914 -0.108 0.000 2.220 234 V HA -0.372 3.740 4.120 -0.013 0.000 0.250 234 V C 1.916 177.869 176.094 -0.236 0.000 1.056 234 V CA 2.322 64.468 62.300 -0.255 0.000 1.016 234 V CB -0.860 30.740 31.823 -0.371 0.000 0.639 234 V HN 0.835 nan 8.190 nan 0.000 0.446 235 H N -0.617 118.451 119.070 -0.004 0.000 2.495 235 H HA -0.047 4.501 4.556 -0.013 0.000 0.287 235 H C 2.205 177.499 175.328 -0.056 0.000 1.033 235 H CA 1.006 57.029 56.048 -0.043 0.000 1.307 235 H CB 0.098 29.821 29.762 -0.065 0.000 1.401 235 H HN 0.386 nan 8.280 nan 0.000 0.555 236 E N 0.146 120.403 120.200 0.095 0.000 2.285 236 E HA -0.047 4.295 4.350 -0.013 0.000 0.194 236 E C 1.472 178.112 176.600 0.067 0.000 0.997 236 E CA 0.365 56.832 56.400 0.111 0.000 0.845 236 E CB 0.024 29.869 29.700 0.241 0.000 0.782 236 E HN 0.458 nan 8.360 nan 0.000 0.491 237 M N 0.709 120.272 119.600 -0.063 0.000 2.686 237 M HA -0.014 4.458 4.480 -0.013 0.000 0.246 237 M C 1.348 177.604 176.300 -0.074 0.000 1.096 237 M CA 0.867 56.075 55.300 -0.153 0.000 1.076 237 M CB -1.054 31.215 32.600 -0.551 0.000 1.504 237 M HN 0.036 nan 8.290 nan 0.000 0.524 238 T N -2.978 111.536 114.554 -0.067 0.000 3.176 238 T HA 0.190 4.532 4.350 -0.013 0.000 0.263 238 T C 1.021 175.592 174.700 -0.215 0.000 1.021 238 T CA -0.357 61.661 62.100 -0.137 0.000 0.905 238 T CB 0.184 69.017 68.868 -0.059 0.000 1.057 238 T HN 0.200 nan 8.240 nan 0.000 0.558 239 R N 0.649 121.104 120.500 -0.075 0.000 2.427 239 R HA 0.264 4.596 4.340 -0.013 0.000 0.262 239 R C 0.586 176.918 176.300 0.053 0.000 0.943 239 R CA -0.254 55.919 56.100 0.123 0.000 1.081 239 R CB -0.705 29.850 30.300 0.424 0.000 1.166 239 R HN 0.525 nan 8.270 nan 0.000 0.534 240 H N 1.201 120.277 119.070 0.010 0.000 1.457 240 H HA -0.235 4.313 4.556 -0.013 0.000 0.090 240 H C 1.442 176.732 175.328 -0.064 0.000 0.619 240 H CA 2.072 58.087 56.048 -0.054 0.000 1.901 240 H CB -1.043 28.628 29.762 -0.151 0.000 2.256 240 H HN 0.357 nan 8.280 nan 0.000 0.961 241 E N 2.730 122.905 120.200 -0.042 0.000 2.285 241 E HA -0.080 4.262 4.350 -0.013 0.000 0.194 241 E C 0.976 177.592 176.600 0.026 0.000 0.997 241 E CA 1.083 57.461 56.400 -0.037 0.000 0.845 241 E CB -0.096 29.556 29.700 -0.081 0.000 0.782 241 E HN 0.631 nan 8.360 nan 0.000 0.491 242 Q N 0.904 120.708 119.800 0.008 0.000 2.222 242 Q HA 0.257 4.589 4.340 -0.013 0.000 0.206 242 Q C 1.375 177.739 176.000 0.606 0.000 0.877 242 Q CA -0.076 56.055 55.803 0.546 0.000 0.958 242 Q CB 0.790 30.440 28.738 1.520 0.000 1.075 242 Q HN 0.138 nan 8.270 nan 0.000 0.483 243 S N 1.545 117.482 115.700 0.394 0.000 2.353 243 S HA -0.152 4.311 4.470 -0.013 0.000 0.222 243 S C 1.751 176.581 174.600 0.383 0.000 1.035 243 S CA 1.058 59.469 58.200 0.353 0.000 1.025 243 S CB -0.099 63.234 63.200 0.223 0.000 0.902 243 S HN 0.312 nan 8.310 nan 0.000 0.440 244 L N 1.375 122.812 121.223 0.356 0.000 2.083 244 L HA -0.074 4.258 4.340 -0.013 0.000 0.209 244 L C 2.053 179.218 176.870 0.492 0.000 1.083 244 L CA 2.047 57.119 54.840 0.386 0.000 0.752 244 L CB -1.088 41.150 42.059 0.298 0.000 0.899 244 L HN 0.403 nan 8.230 nan 0.000 0.433 245 H N -1.430 117.832 119.070 0.318 0.000 2.352 245 H HA -0.205 4.343 4.556 -0.013 0.000 0.299 245 H C 1.896 177.255 175.328 0.051 0.000 1.097 245 H CA 2.353 58.469 56.048 0.113 0.000 1.311 245 H CB -0.349 29.320 29.762 -0.156 0.000 1.377 245 H HN 0.404 nan 8.280 nan 0.000 0.504 246 F N -0.320 119.791 119.950 0.268 0.000 2.367 246 F HA -0.070 4.449 4.527 -0.013 0.000 0.298 246 F C 2.677 178.605 175.800 0.213 0.000 1.094 246 F CA 0.805 58.926 58.000 0.202 0.000 1.409 246 F CB 0.039 39.153 39.000 0.190 0.000 1.064 246 F HN 0.282 nan 8.300 nan 0.000 0.528 247 Q N 1.070 121.123 119.800 0.422 0.000 2.084 247 Q HA -0.229 4.103 4.340 -0.013 0.000 0.202 247 Q C 1.985 178.178 176.000 0.321 0.000 0.978 247 Q CA 1.985 58.039 55.803 0.419 0.000 0.844 247 Q CB -0.589 28.396 28.738 0.412 0.000 0.898 247 Q HN 0.352 nan 8.270 nan 0.000 0.426 248 N N -1.075 117.816 118.700 0.317 0.000 2.084 248 N HA -0.215 4.517 4.740 -0.013 0.000 0.190 248 N C 1.699 177.262 175.510 0.087 0.000 1.030 248 N CA 1.352 54.553 53.050 0.252 0.000 0.849 248 N CB -0.323 38.404 38.487 0.400 0.000 1.012 248 N HN 0.374 nan 8.380 nan 0.000 0.423 249 Y N 1.664 121.921 120.300 -0.071 0.000 2.193 249 Y HA -0.153 4.389 4.550 -0.013 0.000 0.285 249 Y C 2.458 178.335 175.900 -0.038 0.000 1.166 249 Y CA 1.506 59.586 58.100 -0.033 0.000 1.181 249 Y CB -0.723 37.735 38.460 -0.003 0.000 0.976 249 Y HN 0.199 nan 8.280 nan 0.000 0.520 250 A N -0.572 122.223 122.820 -0.040 0.000 2.015 250 A HA -0.174 4.138 4.320 -0.013 0.000 0.219 250 A C 2.128 179.456 177.584 -0.426 0.000 1.163 250 A CA 1.675 53.547 52.037 -0.275 0.000 0.646 250 A CB -0.575 18.161 19.000 -0.440 0.000 0.806 250 A HN 0.423 nan 8.150 nan 0.000 0.448 251 M N -0.593 118.753 119.600 -0.424 0.000 2.296 251 M HA -0.008 4.464 4.480 -0.013 0.000 0.265 251 M C 1.978 177.987 176.300 -0.485 0.000 1.064 251 M CA 0.943 55.877 55.300 -0.610 0.000 1.109 251 M CB -1.238 30.576 32.600 -1.309 0.000 1.396 251 M HN 0.398 nan 8.290 nan 0.000 0.430 252 L N 0.512 121.481 121.223 -0.423 0.000 1.961 252 L HA -0.154 4.178 4.340 -0.013 0.000 0.210 252 L C -0.273 176.354 176.870 -0.404 0.000 1.072 252 L CA 1.657 56.354 54.840 -0.238 0.000 0.749 252 L CB -2.109 39.838 42.059 -0.186 0.000 0.889 252 L HN 0.159 nan 8.230 nan 0.000 0.432 253 P HA -0.111 nan 4.420 nan 0.000 0.225 253 P C 1.854 178.962 177.300 -0.319 0.000 1.156 253 P CA 1.262 63.987 63.100 -0.624 0.000 0.787 253 P CB 0.115 31.208 31.700 -1.012 0.000 0.802 254 L N -0.709 120.316 121.223 -0.331 0.000 2.056 254 L HA -0.095 4.237 4.340 -0.013 0.000 0.207 254 L C 2.492 179.322 176.870 -0.066 0.000 1.078 254 L CA 1.690 56.406 54.840 -0.207 0.000 0.749 254 L CB -1.575 40.280 42.059 -0.340 0.000 0.901 254 L HN -0.009 nan 8.230 nan 0.000 0.433 255 T N -0.428 114.101 114.554 -0.042 0.000 2.746 255 T HA -0.153 4.189 4.350 -0.013 0.000 0.267 255 T C 1.958 176.626 174.700 -0.053 0.000 1.039 255 T CA 1.180 63.333 62.100 0.088 0.000 1.142 255 T CB -0.063 68.982 68.868 0.295 0.000 0.866 255 T HN 0.102 nan 8.240 nan 0.000 0.444 256 M N 0.607 120.130 119.600 -0.128 0.000 2.132 256 M HA 0.123 4.595 4.480 -0.013 0.000 0.263 256 M C 2.269 178.532 176.300 -0.060 0.000 1.065 256 M CA 1.034 56.239 55.300 -0.159 0.000 1.122 256 M CB -1.330 31.203 32.600 -0.111 0.000 1.365 256 M HN 0.265 nan 8.290 nan 0.000 0.411 257 I N 0.298 120.822 120.570 -0.076 0.000 2.127 257 I HA -0.305 3.857 4.170 -0.013 0.000 0.241 257 I C 2.592 178.566 176.117 -0.238 0.000 1.075 257 I CA 1.474 62.703 61.300 -0.118 0.000 1.334 257 I CB -0.701 37.223 38.000 -0.127 0.000 1.040 257 I HN 0.240 nan 8.210 nan 0.000 0.405 258 A N 0.308 122.903 122.820 -0.376 0.000 1.908 258 A HA -0.219 4.093 4.320 -0.013 0.000 0.218 258 A C 2.238 179.641 177.584 -0.301 0.000 1.181 258 A CA 1.673 53.346 52.037 -0.606 0.000 0.627 258 A CB -0.495 17.857 19.000 -1.079 0.000 0.818 258 A HN 0.383 nan 8.150 nan 0.000 0.445 259 E N -0.382 119.747 120.200 -0.118 0.000 2.077 259 E HA -0.120 4.222 4.350 -0.013 0.000 0.193 259 E C 2.191 178.824 176.600 0.055 0.000 0.989 259 E CA 1.748 58.163 56.400 0.026 0.000 0.800 259 E CB -0.840 28.847 29.700 -0.023 0.000 0.746 259 E HN 0.638 nan 8.360 nan 0.000 0.452 260 T N 1.402 115.996 114.554 0.066 0.000 2.701 260 T HA -0.081 4.261 4.350 -0.013 0.000 0.263 260 T C 2.016 176.792 174.700 0.127 0.000 1.040 260 T CA 1.535 63.726 62.100 0.151 0.000 1.147 260 T CB -0.332 68.654 68.868 0.198 0.000 0.865 260 T HN 0.274 nan 8.240 nan 0.000 0.426 261 A N 1.828 124.679 122.820 0.052 0.000 1.986 261 A HA -0.162 4.150 4.320 -0.013 0.000 0.220 261 A C 2.555 180.158 177.584 0.031 0.000 1.171 261 A CA 2.340 54.399 52.037 0.036 0.000 0.640 261 A CB -0.931 17.909 19.000 -0.266 0.000 0.811 261 A HN 0.595 nan 8.150 nan 0.000 0.451 262 S N -0.953 114.749 115.700 0.003 0.000 2.436 262 S HA -0.070 4.392 4.470 -0.013 0.000 0.228 262 S C 1.825 176.459 174.600 0.056 0.000 1.014 262 S CA 0.615 58.836 58.200 0.035 0.000 0.950 262 S CB -0.325 62.914 63.200 0.065 0.000 0.784 262 S HN 0.520 nan 8.310 nan 0.000 0.504 263 R N 0.721 121.260 120.500 0.065 0.000 2.280 263 R HA 0.184 4.516 4.340 -0.013 0.000 0.207 263 R C 1.089 177.414 176.300 0.041 0.000 1.043 263 R CA 0.548 56.680 56.100 0.054 0.000 1.006 263 R CB -0.343 29.995 30.300 0.063 0.000 0.885 263 R HN 0.539 nan 8.270 nan 0.000 0.467 264 Q N -0.744 119.091 119.800 0.058 0.000 2.247 264 Q HA 0.181 4.514 4.340 -0.013 0.000 0.204 264 Q C 0.734 176.778 176.000 0.074 0.000 0.872 264 Q CA 0.376 56.205 55.803 0.043 0.000 0.951 264 Q CB 1.071 29.833 28.738 0.040 0.000 1.099 264 Q HN 0.462 nan 8.270 nan 0.000 0.501 265 G N 1.235 110.077 108.800 0.069 0.000 2.141 265 G HA2 -0.256 3.696 3.960 -0.013 0.000 0.242 265 G HA3 -0.256 3.696 3.960 -0.013 0.000 0.242 265 G C 0.034 174.984 174.900 0.083 0.000 0.982 265 G CA -0.086 45.057 45.100 0.072 0.000 0.662 265 G HN 0.304 nan 8.290 nan 0.000 0.527 266 I N 0.532 121.141 120.570 0.065 0.000 2.460 266 I HA 0.460 4.622 4.170 -0.013 0.000 0.298 266 I C -0.336 175.768 176.117 -0.023 0.000 0.989 266 I CA -0.730 60.586 61.300 0.026 0.000 1.173 266 I CB 1.831 39.778 38.000 -0.088 0.000 1.338 266 I HN 0.017 nan 8.210 nan 0.000 0.456 267 D N 5.862 126.279 120.400 0.027 0.000 2.540 267 D HA 0.273 4.906 4.640 -0.013 0.000 0.251 267 D C 0.752 177.052 176.300 -0.001 0.000 1.159 267 D CA -0.039 54.000 54.000 0.066 0.000 0.974 267 D CB 0.491 41.390 40.800 0.165 0.000 0.996 267 D HN 0.422 nan 8.370 nan 0.000 0.512 268 L N 1.787 122.828 121.223 -0.304 0.000 2.376 268 L HA -0.098 4.234 4.340 -0.013 0.000 0.219 268 L C 1.418 178.139 176.870 -0.247 0.000 1.133 268 L CA 0.580 55.100 54.840 -0.532 0.000 0.816 268 L CB -0.222 41.035 42.059 -1.337 0.000 0.933 268 L HN 0.468 nan 8.230 nan 0.000 0.449 269 Y N -0.118 120.176 120.300 -0.009 0.000 2.224 269 Y HA -0.247 4.295 4.550 -0.014 0.000 0.289 269 Y C 2.627 178.638 175.900 0.184 0.000 1.146 269 Y CA 0.930 59.116 58.100 0.144 0.000 1.182 269 Y CB -0.214 38.458 38.460 0.353 0.000 0.983 269 Y HN 0.171 nan 8.280 nan 0.000 0.524 270 A N -0.974 122.066 122.820 0.367 0.000 2.121 270 A HA -0.179 4.133 4.320 -0.013 0.000 0.218 270 A C 0.417 178.154 177.584 0.256 0.000 1.154 270 A CA 0.291 52.501 52.037 0.289 0.000 0.679 270 A CB -1.069 18.084 19.000 0.256 0.000 0.795 270 A HN 0.464 nan 8.150 nan 0.000 0.458 271 Y N 1.805 122.223 120.300 0.197 0.000 2.377 271 Y HA 0.389 4.931 4.550 -0.013 0.000 0.330 271 Y C 0.280 176.287 175.900 0.179 0.000 1.108 271 Y CA -0.177 58.054 58.100 0.219 0.000 1.308 271 Y CB 0.438 39.083 38.460 0.308 0.000 1.216 271 Y HN 0.326 nan 8.280 nan 0.000 0.518 272 K N 4.227 124.314 120.400 -0.521 0.000 2.502 272 K HA 0.485 4.797 4.320 -0.013 0.000 0.257 272 K C -1.504 174.767 176.600 -0.548 0.000 0.938 272 K CA -1.072 54.996 56.287 -0.365 0.000 0.819 272 K CB 2.132 34.535 32.500 -0.162 0.000 1.333 272 K HN 0.376 nan 8.250 nan 0.000 0.434 273 E N 2.184 122.212 120.200 -0.288 0.000 2.102 273 E HA 0.161 4.504 4.350 -0.013 0.000 0.263 273 E C -0.981 175.548 176.600 -0.118 0.000 0.894 273 E CA -0.450 55.845 56.400 -0.174 0.000 0.746 273 E CB 0.894 30.564 29.700 -0.051 0.000 1.129 273 E HN 0.804 nan 8.360 nan 0.000 0.416 274 N N 2.122 120.758 118.700 -0.107 0.000 2.740 274 N HA -0.282 4.450 4.740 -0.013 0.000 0.248 274 N C 0.823 176.285 175.510 -0.080 0.000 1.062 274 N CA 0.283 53.286 53.050 -0.078 0.000 0.704 274 N CB -1.062 37.389 38.487 -0.061 0.000 0.968 274 N HN 0.870 nan 8.380 nan 0.000 0.547 275 G N -1.056 107.690 108.800 -0.090 0.000 2.245 275 G HA2 -0.415 3.537 3.960 -0.013 0.000 0.264 275 G HA3 -0.415 3.537 3.960 -0.013 0.000 0.264 275 G C 0.255 175.109 174.900 -0.075 0.000 0.985 275 G CA 0.730 45.786 45.100 -0.073 0.000 0.625 275 G HN 0.546 nan 8.290 nan 0.000 0.536 276 R N 1.250 121.694 120.500 -0.093 0.000 2.404 276 R HA 0.576 4.908 4.340 -0.013 0.000 0.291 276 R C -0.159 176.079 176.300 -0.104 0.000 1.025 276 R CA 0.190 56.228 56.100 -0.103 0.000 0.991 276 R CB 0.824 31.047 30.300 -0.129 0.000 1.053 276 R HN 0.521 nan 8.270 nan 0.000 0.479 277 D N 0.749 121.091 120.400 -0.096 0.000 2.812 277 D HA 0.047 4.679 4.640 -0.013 0.000 0.318 277 D C 0.530 176.745 176.300 -0.141 0.000 1.234 277 D CA -0.807 53.145 54.000 -0.079 0.000 0.989 277 D CB 0.175 40.973 40.800 -0.002 0.000 1.442 277 D HN 0.391 nan 8.370 nan 0.000 0.537 278 I N -0.146 120.332 120.570 -0.153 0.000 2.454 278 I HA -0.253 3.909 4.170 -0.013 0.000 0.254 278 I C 1.507 177.488 176.117 -0.225 0.000 1.156 278 I CA 1.110 62.296 61.300 -0.190 0.000 1.433 278 I CB -0.054 37.902 38.000 -0.073 0.000 1.082 278 I HN 0.303 nan 8.210 nan 0.000 0.432 279 H N 0.255 119.273 119.070 -0.088 0.000 2.387 279 H HA -0.107 4.441 4.556 -0.013 0.000 0.299 279 H C 2.533 177.748 175.328 -0.189 0.000 1.090 279 H CA 1.686 57.629 56.048 -0.175 0.000 1.332 279 H CB -0.540 29.102 29.762 -0.201 0.000 1.386 279 H HN 0.444 nan 8.280 nan 0.000 0.516 280 S N 0.686 116.343 115.700 -0.071 0.000 2.406 280 S HA -0.002 4.460 4.470 -0.013 0.000 0.228 280 S C 2.452 176.948 174.600 -0.173 0.000 1.020 280 S CA 0.655 58.787 58.200 -0.114 0.000 0.965 280 S CB -0.287 62.838 63.200 -0.125 0.000 0.798 280 S HN 0.470 nan 8.310 nan 0.000 0.488 281 A N 2.772 125.427 122.820 -0.275 0.000 1.902 281 A HA -0.082 4.230 4.320 -0.013 0.000 0.217 281 A C 2.271 179.718 177.584 -0.229 0.000 1.181 281 A CA 1.530 53.340 52.037 -0.378 0.000 0.623 281 A CB -0.681 17.968 19.000 -0.585 0.000 0.818 281 A HN 0.544 nan 8.150 nan 0.000 0.443 282 R N -0.020 120.323 120.500 -0.261 0.000 2.070 282 R HA -0.150 4.182 4.340 -0.013 0.000 0.233 282 R C 2.060 178.059 176.300 -0.502 0.000 1.137 282 R CA 1.846 57.719 56.100 -0.378 0.000 0.945 282 R CB -0.365 29.719 30.300 -0.359 0.000 0.845 282 R HN 0.467 nan 8.270 nan 0.000 0.430 283 K N -0.225 119.970 120.400 -0.341 0.000 2.059 283 K HA -0.231 4.081 4.320 -0.013 0.000 0.212 283 K C 1.964 178.522 176.600 -0.070 0.000 1.050 283 K CA 2.136 58.300 56.287 -0.205 0.000 0.927 283 K CB -0.403 32.035 32.500 -0.103 0.000 0.714 283 K HN 0.189 nan 8.250 nan 0.000 0.447 284 F N 1.236 121.085 119.950 -0.167 0.000 2.134 284 F HA -0.212 4.307 4.527 -0.013 0.000 0.299 284 F C 2.009 177.788 175.800 -0.035 0.000 1.097 284 F CA 1.047 58.990 58.000 -0.096 0.000 1.264 284 F CB -0.249 38.671 39.000 -0.133 0.000 1.001 284 F HN -0.258 nan 8.300 nan 0.000 0.479 285 V N 0.220 120.177 119.914 0.072 0.000 2.282 285 V HA -0.333 3.779 4.120 -0.013 0.000 0.249 285 V C 2.371 178.575 176.094 0.183 0.000 1.057 285 V CA 1.983 64.358 62.300 0.126 0.000 1.032 285 V CB -0.824 31.163 31.823 0.273 0.000 0.645 285 V HN 0.282 nan 8.190 nan 0.000 0.447 286 F N 0.578 120.535 119.950 0.012 0.000 2.113 286 F HA -0.047 4.472 4.527 -0.014 0.000 0.297 286 F C 2.486 178.208 175.800 -0.130 0.000 1.103 286 F CA 0.883 58.864 58.000 -0.032 0.000 1.248 286 F CB -1.707 37.282 39.000 -0.017 0.000 0.999 286 F HN 0.149 nan 8.300 nan 0.000 0.475 287 A N 0.220 123.059 122.820 0.030 0.000 1.883 287 A HA -0.083 4.229 4.320 -0.013 0.000 0.217 287 A C 2.443 179.901 177.584 -0.210 0.000 1.186 287 A CA 2.170 54.148 52.037 -0.098 0.000 0.624 287 A CB -1.250 17.674 19.000 -0.128 0.000 0.822 287 A HN 0.283 nan 8.150 nan 0.000 0.444 288 A N -1.269 121.313 122.820 -0.397 0.000 2.066 288 A HA 0.155 4.468 4.320 -0.013 0.000 0.218 288 A C 2.151 179.582 177.584 -0.255 0.000 1.157 288 A CA 1.406 53.178 52.037 -0.441 0.000 0.670 288 A CB -0.566 17.952 19.000 -0.805 0.000 0.804 288 A HN 0.421 nan 8.150 nan 0.000 0.453 289 V N -0.588 119.191 119.914 -0.225 0.000 2.591 289 V HA -0.072 4.040 4.120 -0.013 0.000 0.249 289 V C 2.187 178.201 176.094 -0.132 0.000 1.053 289 V CA 2.004 64.160 62.300 -0.240 0.000 1.068 289 V CB -0.260 31.383 31.823 -0.301 0.000 0.689 289 V HN 0.568 nan 8.190 nan 0.000 0.462 290 K N 0.410 120.742 120.400 -0.113 0.000 2.487 290 K HA 0.040 4.352 4.320 -0.013 0.000 0.192 290 K C 0.232 176.786 176.600 -0.076 0.000 1.027 290 K CA 0.436 56.669 56.287 -0.090 0.000 1.054 290 K CB 0.129 32.579 32.500 -0.082 0.000 0.824 290 K HN 0.491 nan 8.250 nan 0.000 0.510 291 N N -0.800 117.848 118.700 -0.087 0.000 3.570 291 N HA 0.082 4.814 4.740 -0.013 0.000 0.193 291 N C -2.886 172.580 175.510 -0.073 0.000 1.465 291 N CA -0.868 52.142 53.050 -0.067 0.000 0.791 291 N CB 0.995 39.446 38.487 -0.059 0.000 1.677 291 N HN -0.251 nan 8.380 nan 0.000 0.678 292 P HA 0.112 nan 4.420 nan 0.000 0.247 292 P C 0.424 177.724 177.300 -0.000 0.000 1.225 292 P CA 0.246 63.329 63.100 -0.028 0.000 0.768 292 P CB 0.373 32.073 31.700 -0.001 0.000 1.020 293 D N -0.138 120.256 120.400 -0.010 0.000 2.149 293 D HA -0.171 4.461 4.640 -0.013 0.000 0.194 293 D C 1.790 178.096 176.300 0.010 0.000 1.001 293 D CA 1.060 55.059 54.000 -0.001 0.000 0.849 293 D CB -0.656 40.138 40.800 -0.010 0.000 0.939 293 D HN 0.150 nan 8.370 nan 0.000 0.449 294 L N 0.158 121.380 121.223 -0.002 0.000 2.261 294 L HA -0.154 4.178 4.340 -0.013 0.000 0.216 294 L C 1.593 178.560 176.870 0.161 0.000 1.114 294 L CA 0.481 55.344 54.840 0.040 0.000 0.777 294 L CB -0.033 41.982 42.059 -0.075 0.000 0.910 294 L HN 0.171 nan 8.230 nan 0.000 0.440 295 I N -1.264 119.394 120.570 0.147 0.000 3.968 295 I HA -0.062 4.100 4.170 -0.013 0.000 0.328 295 I C 2.018 178.238 176.117 0.171 0.000 1.290 295 I CA 0.356 61.823 61.300 0.278 0.000 1.163 295 I CB -0.376 37.772 38.000 0.247 0.000 1.024 295 I HN 0.143 nan 8.210 nan 0.000 0.413 296 K N 1.495 121.940 120.400 0.075 0.000 2.113 296 K HA -0.214 4.098 4.320 -0.013 0.000 0.208 296 K C 1.840 178.426 176.600 -0.023 0.000 1.047 296 K CA 1.036 57.342 56.287 0.030 0.000 0.928 296 K CB -0.282 32.223 32.500 0.008 0.000 0.716 296 K HN 0.280 nan 8.250 nan 0.000 0.446 297 K N -0.178 120.158 120.400 -0.107 0.000 2.052 297 K HA -0.222 4.090 4.320 -0.013 0.000 0.215 297 K C 1.951 178.308 176.600 -0.405 0.000 1.053 297 K CA 2.172 58.255 56.287 -0.340 0.000 0.934 297 K CB -0.139 31.999 32.500 -0.603 0.000 0.717 297 K HN 0.227 nan 8.250 nan 0.000 0.450 298 Y N -2.028 118.298 120.300 0.044 0.000 2.524 298 Y HA 0.363 4.906 4.550 -0.013 0.000 0.270 298 Y C 0.273 176.179 175.900 0.009 0.000 1.094 298 Y CA -0.170 57.941 58.100 0.019 0.000 1.276 298 Y CB 0.857 39.331 38.460 0.023 0.000 1.130 298 Y HN -0.020 nan 8.280 nan 0.000 0.536 299 A N -0.464 122.455 122.820 0.166 0.000 2.427 299 A HA 0.522 4.835 4.320 -0.013 0.000 0.298 299 A C 0.474 178.117 177.584 0.098 0.000 1.036 299 A CA -0.325 51.782 52.037 0.117 0.000 0.701 299 A CB 0.844 19.912 19.000 0.114 0.000 1.250 299 A HN 0.129 nan 8.150 nan 0.000 0.412 300 S N 1.186 116.941 115.700 0.092 0.000 2.387 300 S HA -0.028 4.434 4.470 -0.013 0.000 0.226 300 S C 0.569 175.207 174.600 0.063 0.000 1.026 300 S CA 0.919 59.160 58.200 0.067 0.000 0.972 300 S CB -0.430 62.807 63.200 0.062 0.000 0.814 300 S HN 0.785 nan 8.310 nan 0.000 0.477 301 E N 2.856 123.102 120.200 0.077 0.000 2.418 301 E HA 0.268 4.610 4.350 -0.013 0.000 0.261 301 E C -2.690 173.944 176.600 0.058 0.000 1.070 301 E CA -1.579 54.855 56.400 0.056 0.000 0.931 301 E CB -0.259 29.469 29.700 0.048 0.000 0.954 301 E HN 0.220 nan 8.360 nan 0.000 0.439 302 P HA 0.072 nan 4.420 nan 0.000 0.281 302 P C -0.943 176.394 177.300 0.061 0.000 1.252 302 P CA -0.482 62.648 63.100 0.050 0.000 0.778 302 P CB 0.684 32.407 31.700 0.039 0.000 0.895 303 Q N 1.633 121.482 119.800 0.083 0.000 2.332 303 Q HA 0.098 4.430 4.340 -0.013 0.000 0.263 303 Q C 0.092 176.163 176.000 0.118 0.000 0.979 303 Q CA 0.170 56.042 55.803 0.115 0.000 0.885 303 Q CB 0.378 29.203 28.738 0.145 0.000 1.218 303 Q HN 0.429 nan 8.270 nan 0.000 0.405 304 D N 1.816 122.289 120.400 0.121 0.000 2.382 304 D HA -0.010 4.622 4.640 -0.013 0.000 0.259 304 D C 0.230 176.644 176.300 0.190 0.000 1.224 304 D CA 0.189 54.253 54.000 0.106 0.000 0.894 304 D CB 0.553 41.382 40.800 0.048 0.000 1.127 304 D HN 0.526 nan 8.370 nan 0.000 0.487 305 T N 0.671 115.345 114.554 0.198 0.000 3.248 305 T HA 0.101 4.443 4.350 -0.013 0.000 0.271 305 T C 1.534 176.375 174.700 0.235 0.000 1.005 305 T CA -0.574 61.739 62.100 0.354 0.000 0.902 305 T CB -0.090 68.966 68.868 0.313 0.000 1.102 305 T HN 0.488 nan 8.240 nan 0.000 0.548 306 R N 1.108 121.661 120.500 0.088 0.000 2.127 306 R HA 0.047 4.379 4.340 -0.013 0.000 0.238 306 R C 2.261 178.508 176.300 -0.087 0.000 1.134 306 R CA 1.445 57.543 56.100 -0.004 0.000 0.975 306 R CB -0.926 29.342 30.300 -0.053 0.000 0.865 306 R HN 0.375 nan 8.270 nan 0.000 0.447 307 A N 1.203 123.908 122.820 -0.192 0.000 2.015 307 A HA 0.015 4.327 4.320 -0.013 0.000 0.219 307 A C 0.739 177.932 177.584 -0.652 0.000 1.163 307 A CA 0.468 52.231 52.037 -0.456 0.000 0.646 307 A CB -0.343 18.266 19.000 -0.652 0.000 0.806 307 A HN 0.375 nan 8.150 nan 0.000 0.448 308 F N 0.887 120.748 119.950 -0.148 0.000 2.759 308 F HA 0.345 4.864 4.527 -0.013 0.000 0.322 308 F C 0.272 175.655 175.800 -0.696 0.000 1.199 308 F CA -0.017 57.673 58.000 -0.517 0.000 1.272 308 F CB 0.118 38.983 39.000 -0.224 0.000 1.467 308 F HN -0.038 nan 8.300 nan 0.000 0.561 309 K N 0.496 120.659 120.400 -0.395 0.000 2.426 309 K HA 0.471 4.783 4.320 -0.013 0.000 0.251 309 K C -2.852 173.647 176.600 -0.169 0.000 0.941 309 K CA -2.246 53.928 56.287 -0.189 0.000 0.808 309 K CB 1.888 34.351 32.500 -0.061 0.000 1.265 309 K HN -0.149 nan 8.250 nan 0.000 0.432 310 P HA -0.039 nan 4.420 nan 0.000 0.265 310 P C 0.594 177.873 177.300 -0.035 0.000 1.193 310 P CA 0.915 64.010 63.100 -0.009 0.000 0.765 310 P CB 0.450 32.173 31.700 0.037 0.000 0.823 311 G N 1.516 110.294 108.800 -0.038 0.000 2.179 311 G HA2 -0.238 3.714 3.960 -0.013 0.000 0.260 311 G HA3 -0.238 3.714 3.960 -0.013 0.000 0.260 311 G C 0.334 175.216 174.900 -0.030 0.000 0.977 311 G CA -0.402 44.682 45.100 -0.027 0.000 0.641 311 G HN 0.500 nan 8.290 nan 0.000 0.533 312 R N 0.865 121.324 120.500 -0.068 0.000 2.489 312 R HA 0.351 4.683 4.340 -0.013 0.000 0.287 312 R C 1.763 178.043 176.300 -0.034 0.000 1.053 312 R CA 0.333 56.392 56.100 -0.068 0.000 1.036 312 R CB 0.533 30.750 30.300 -0.139 0.000 0.966 312 R HN 0.344 nan 8.270 nan 0.000 0.432 313 G N 2.250 111.051 108.800 0.001 0.000 2.498 313 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.219 313 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.219 313 G C 0.620 175.550 174.900 0.051 0.000 1.119 313 G CA 0.368 45.482 45.100 0.023 0.000 0.766 313 G HN 0.577 nan 8.290 nan 0.000 0.552 314 D N 0.108 120.532 120.400 0.040 0.000 2.309 314 D HA -0.024 4.608 4.640 -0.013 0.000 0.212 314 D C 1.984 178.398 176.300 0.189 0.000 0.968 314 D CA 0.461 54.521 54.000 0.100 0.000 0.882 314 D CB 0.024 40.802 40.800 -0.037 0.000 0.918 314 D HN 0.344 nan 8.370 nan 0.000 0.503 315 L N -0.073 121.177 121.223 0.045 0.000 2.628 315 L HA 0.172 4.504 4.340 -0.013 0.000 0.229 315 L C 1.593 178.352 176.870 -0.185 0.000 1.137 315 L CA -0.197 54.589 54.840 -0.090 0.000 0.909 315 L CB -0.036 41.951 42.059 -0.120 0.000 1.137 315 L HN -0.081 nan 8.230 nan 0.000 0.470 316 N N 1.508 120.220 118.700 0.020 0.000 2.094 316 N HA -0.237 4.495 4.740 -0.013 0.000 0.191 316 N C 1.838 177.434 175.510 0.143 0.000 1.023 316 N CA 1.805 54.889 53.050 0.056 0.000 0.857 316 N CB -0.090 38.483 38.487 0.144 0.000 1.013 316 N HN 0.564 nan 8.380 nan 0.000 0.426 317 W N 0.697 122.153 121.300 0.260 0.000 2.342 317 W HA -0.116 4.536 4.660 -0.013 0.000 0.297 317 W C 1.435 178.188 176.519 0.390 0.000 1.213 317 W CA 0.457 58.014 57.345 0.354 0.000 1.251 317 W CB -1.180 28.422 29.460 0.236 0.000 1.136 317 W HN 0.032 nan 8.180 nan 0.000 0.526 318 I N 1.348 121.493 120.570 -0.708 0.000 2.335 318 I HA -0.278 3.884 4.170 -0.013 0.000 0.251 318 I C 2.680 178.771 176.117 -0.043 0.000 1.129 318 I CA 1.605 62.620 61.300 -0.474 0.000 1.402 318 I CB -0.598 37.046 38.000 -0.594 0.000 1.069 318 I HN -0.055 nan 8.210 nan 0.000 0.424 319 E N 0.533 120.669 120.200 -0.107 0.000 2.072 319 E HA -0.204 4.138 4.350 -0.013 0.000 0.191 319 E C 2.190 178.728 176.600 -0.104 0.000 0.985 319 E CA 1.522 57.834 56.400 -0.147 0.000 0.801 319 E CB -0.296 29.237 29.700 -0.279 0.000 0.750 319 E HN 0.595 nan 8.360 nan 0.000 0.452 320 Y N 1.437 121.810 120.300 0.121 0.000 2.200 320 Y HA -0.159 4.383 4.550 -0.014 0.000 0.290 320 Y C 2.713 178.695 175.900 0.137 0.000 1.137 320 Y CA 1.215 59.398 58.100 0.138 0.000 1.163 320 Y CB -0.171 38.417 38.460 0.214 0.000 0.988 320 Y HN 0.053 nan 8.280 nan 0.000 0.518 321 Q N -0.058 120.016 119.800 0.457 0.000 2.049 321 Q HA -0.202 4.130 4.340 -0.013 0.000 0.198 321 Q C 2.403 178.575 176.000 0.287 0.000 0.971 321 Q CA 1.339 57.470 55.803 0.546 0.000 0.833 321 Q CB -0.230 29.065 28.738 0.930 0.000 0.896 321 Q HN 0.429 nan 8.270 nan 0.000 0.434 322 R N 0.622 121.084 120.500 -0.062 0.000 2.096 322 R HA -0.135 4.197 4.340 -0.013 0.000 0.235 322 R C 2.073 178.150 176.300 -0.371 0.000 1.127 322 R CA 1.332 56.954 56.100 -0.796 0.000 0.968 322 R CB -0.276 29.568 30.300 -0.760 0.000 0.861 322 R HN 0.195 nan 8.270 nan 0.000 0.440 323 A N 0.900 123.605 122.820 -0.191 0.000 1.972 323 A HA -0.154 4.158 4.320 -0.013 0.000 0.219 323 A C 2.209 179.656 177.584 -0.228 0.000 1.169 323 A CA 1.407 53.335 52.037 -0.181 0.000 0.635 323 A CB -0.484 18.439 19.000 -0.127 0.000 0.810 323 A HN 0.432 nan 8.150 nan 0.000 0.446 324 R N -2.210 118.108 120.500 -0.303 0.000 2.127 324 R HA 0.088 4.420 4.340 -0.013 0.000 0.217 324 R C 0.992 176.911 176.300 -0.634 0.000 1.074 324 R CA 1.301 57.050 56.100 -0.584 0.000 0.991 324 R CB -0.083 29.615 30.300 -1.003 0.000 0.895 324 R HN 0.554 nan 8.270 nan 0.000 0.450 325 F N -1.853 118.052 119.950 -0.075 0.000 2.752 325 F HA 0.339 4.858 4.527 -0.013 0.000 0.310 325 F C 1.263 177.035 175.800 -0.047 0.000 1.097 325 F CA 0.189 58.184 58.000 -0.008 0.000 1.238 325 F CB 1.321 40.428 39.000 0.178 0.000 1.061 325 F HN 0.181 nan 8.300 nan 0.000 0.591 326 G N 1.790 110.547 108.800 -0.071 0.000 2.160 326 G HA2 -0.337 3.615 3.960 -0.013 0.000 0.251 326 G HA3 -0.337 3.615 3.960 -0.013 0.000 0.251 326 G C 0.275 175.182 174.900 0.012 0.000 1.008 326 G CA 0.271 45.325 45.100 -0.077 0.000 0.724 326 G HN 0.394 nan 8.290 nan 0.000 0.514 327 F N -0.314 119.721 119.950 0.141 0.000 2.331 327 F HA 0.790 5.310 4.527 -0.013 0.000 0.293 327 F C 0.630 176.493 175.800 0.104 0.000 1.277 327 F CA -0.685 57.390 58.000 0.126 0.000 1.204 327 F CB 0.238 39.343 39.000 0.176 0.000 1.374 327 F HN 0.583 nan 8.300 nan 0.000 0.520 328 A N -0.326 122.745 122.820 0.419 0.000 2.437 328 A HA 0.412 4.724 4.320 -0.013 0.000 0.292 328 A C -1.372 176.351 177.584 0.231 0.000 1.173 328 A CA -0.607 51.551 52.037 0.202 0.000 0.785 328 A CB 0.825 19.885 19.000 0.099 0.000 1.351 328 A HN 0.736 nan 8.150 nan 0.000 0.431 329 D N 0.521 120.965 120.400 0.074 0.000 2.498 329 D HA 0.129 4.761 4.640 -0.013 0.000 0.229 329 D C 1.123 177.344 176.300 -0.132 0.000 1.188 329 D CA 0.257 54.238 54.000 -0.031 0.000 1.028 329 D CB 0.101 40.877 40.800 -0.040 0.000 1.087 329 D HN 0.574 nan 8.370 nan 0.000 0.510 330 E N 1.846 121.934 120.200 -0.188 0.000 2.427 330 E HA -0.085 4.257 4.350 -0.013 0.000 0.196 330 E C 1.181 177.578 176.600 -0.339 0.000 1.028 330 E CA 0.499 56.778 56.400 -0.202 0.000 0.864 330 E CB -0.009 29.609 29.700 -0.136 0.000 0.813 330 E HN 0.463 nan 8.360 nan 0.000 0.514 331 L N 0.178 121.066 121.223 -0.558 0.000 2.585 331 L HA 0.299 4.631 4.340 -0.013 0.000 0.226 331 L C 1.210 177.569 176.870 -0.853 0.000 1.113 331 L CA 0.231 54.553 54.840 -0.862 0.000 0.876 331 L CB 0.157 41.342 42.059 -1.457 0.000 1.072 331 L HN 0.383 nan 8.230 nan 0.000 0.468 332 G N 0.010 108.525 108.800 -0.475 0.000 2.246 332 G HA2 -0.303 3.649 3.960 -0.013 0.000 0.273 332 G HA3 -0.303 3.649 3.960 -0.013 0.000 0.273 332 G C 0.466 175.330 174.900 -0.060 0.000 1.055 332 G CA 0.182 45.147 45.100 -0.225 0.000 0.851 332 G HN 0.409 nan 8.290 nan 0.000 0.500 333 F N -0.892 119.017 119.950 -0.067 0.000 2.619 333 F HA 0.267 4.786 4.527 -0.013 0.000 0.293 333 F C 1.897 177.659 175.800 -0.064 0.000 1.119 333 F CA -0.137 57.835 58.000 -0.047 0.000 1.445 333 F CB 0.225 39.201 39.000 -0.039 0.000 1.119 333 F HN 0.173 nan 8.300 nan 0.000 0.573 334 M N 1.422 121.080 119.600 0.096 0.000 3.568 334 M HA 0.120 4.592 4.480 -0.013 0.000 0.213 334 M C 1.105 177.366 176.300 -0.064 0.000 1.256 334 M CA 0.274 55.563 55.300 -0.019 0.000 1.418 334 M CB -1.180 31.386 32.600 -0.057 0.000 1.102 334 M HN 0.057 nan 8.290 nan 0.000 0.599 335 T N -2.442 112.095 114.554 -0.029 0.000 3.033 335 T HA 0.205 4.547 4.350 -0.013 0.000 0.248 335 T C 0.851 175.511 174.700 -0.066 0.000 1.040 335 T CA 0.078 62.153 62.100 -0.042 0.000 1.133 335 T CB -0.068 68.797 68.868 -0.006 0.000 0.895 335 T HN 0.335 nan 8.240 nan 0.000 0.465 336 V N -0.815 119.064 119.914 -0.058 0.000 2.881 336 V HA 0.739 4.851 4.120 -0.013 0.000 0.316 336 V C -3.130 172.911 176.094 -0.089 0.000 1.070 336 V CA -3.205 59.056 62.300 -0.065 0.000 0.976 336 V CB 1.320 33.121 31.823 -0.036 0.000 1.038 336 V HN -0.085 nan 8.190 nan 0.000 0.446 337 P HA 0.293 nan 4.420 nan 0.000 0.268 337 P C -0.802 176.480 177.300 -0.029 0.000 1.208 337 P CA 0.083 63.138 63.100 -0.076 0.000 0.777 337 P CB 0.229 31.903 31.700 -0.043 0.000 0.875 338 I N 2.315 122.875 120.570 -0.016 0.000 2.441 338 I HA 0.443 4.605 4.170 -0.013 0.000 0.295 338 I C -0.418 175.776 176.117 0.128 0.000 0.994 338 I CA -0.466 60.849 61.300 0.026 0.000 1.144 338 I CB 0.840 38.823 38.000 -0.028 0.000 1.314 338 I HN 0.330 nan 8.210 nan 0.000 0.445 339 F N 4.995 124.933 119.950 -0.020 0.000 2.585 339 F HA 0.454 4.973 4.527 -0.013 0.000 0.319 339 F C -1.308 174.502 175.800 0.017 0.000 1.165 339 F CA -0.463 57.538 58.000 0.002 0.000 0.949 339 F CB 1.417 40.414 39.000 -0.004 0.000 1.218 339 F HN 0.460 nan 8.300 nan 0.000 0.453 340 D N 8.279 128.388 120.400 -0.485 0.000 2.386 340 D HA 0.406 5.038 4.640 -0.013 0.000 0.247 340 D C -2.324 173.644 176.300 -0.552 0.000 1.336 340 D CA -2.266 51.501 54.000 -0.388 0.000 0.976 340 D CB 2.330 43.071 40.800 -0.100 0.000 1.257 340 D HN 0.126 nan 8.370 nan 0.000 0.570 341 P HA -0.121 nan 4.420 nan 0.000 0.216 341 P C 1.065 178.275 177.300 -0.151 0.000 1.150 341 P CA 0.990 63.829 63.100 -0.435 0.000 0.843 341 P CB 0.246 31.814 31.700 -0.221 0.000 0.787 342 R N -1.050 119.402 120.500 -0.081 0.000 2.280 342 R HA 0.021 4.353 4.340 -0.013 0.000 0.207 342 R C 0.589 176.994 176.300 0.174 0.000 1.043 342 R CA 1.401 57.558 56.100 0.096 0.000 1.006 342 R CB -0.521 29.789 30.300 0.017 0.000 0.885 342 R HN 0.296 nan 8.270 nan 0.000 0.467 343 T N -3.761 110.767 114.554 -0.044 0.000 3.483 343 T HA 0.368 4.710 4.350 -0.013 0.000 0.258 343 T C 0.696 175.128 174.700 -0.448 0.000 1.013 343 T CA -0.053 61.901 62.100 -0.242 0.000 1.078 343 T CB 1.170 70.029 68.868 -0.015 0.000 1.111 343 T HN 0.230 nan 8.240 nan 0.000 0.538 344 G N 0.056 108.524 108.800 -0.553 0.000 2.136 344 G HA2 0.192 4.144 3.960 -0.013 0.000 0.242 344 G HA3 0.192 4.144 3.960 -0.013 0.000 0.242 344 G C 1.013 175.908 174.900 -0.009 0.000 0.989 344 G CA 0.314 45.194 45.100 -0.367 0.000 0.682 344 G HN 1.859 nan 8.290 nan 0.000 0.522 345 G N -0.744 107.939 108.800 -0.194 0.000 2.552 345 G HA2 0.068 4.020 3.960 -0.013 0.000 0.267 345 G HA3 0.068 4.020 3.960 -0.013 0.000 0.267 345 G C 0.524 175.356 174.900 -0.113 0.000 1.174 345 G CA 1.041 45.931 45.100 -0.350 0.000 0.955 345 G HN 2.027 nan 8.290 nan 0.000 0.546 346 S N 1.501 117.345 115.700 0.240 0.000 2.409 346 S HA 0.612 5.074 4.470 -0.013 0.000 0.308 346 S C 1.363 176.010 174.600 0.079 0.000 1.080 346 S CA 0.645 58.988 58.200 0.238 0.000 1.081 346 S CB 0.611 63.990 63.200 0.298 0.000 1.009 346 S HN 1.865 nan 8.310 nan 0.000 0.502 347 A N 4.435 127.226 122.820 -0.048 0.000 2.066 347 A HA 0.033 4.346 4.320 -0.013 0.000 0.218 347 A C 2.079 179.541 177.584 -0.203 0.000 1.157 347 A CA 1.646 53.486 52.037 -0.329 0.000 0.670 347 A CB -0.892 17.647 19.000 -0.769 0.000 0.804 347 A HN 0.747 nan 8.150 nan 0.000 0.453 348 T N 0.307 114.810 114.554 -0.085 0.000 2.674 348 T HA -0.163 4.180 4.350 -0.013 0.000 0.265 348 T C 1.831 176.566 174.700 0.058 0.000 1.039 348 T CA 1.562 63.641 62.100 -0.036 0.000 1.150 348 T CB -0.422 68.398 68.868 -0.079 0.000 0.864 348 T HN 0.331 nan 8.240 nan 0.000 0.427 349 L N 0.684 121.945 121.223 0.063 0.000 2.043 349 L HA -0.028 4.304 4.340 -0.013 0.000 0.212 349 L C 2.006 178.930 176.870 0.090 0.000 1.075 349 L CA 1.763 56.658 54.840 0.091 0.000 0.752 349 L CB -0.483 41.633 42.059 0.094 0.000 0.891 349 L HN 0.276 nan 8.230 nan 0.000 0.432 350 L N -2.139 119.116 121.223 0.053 0.000 2.513 350 L HA 0.196 4.528 4.340 -0.013 0.000 0.222 350 L C 1.939 178.810 176.870 0.000 0.000 1.096 350 L CA 0.571 55.437 54.840 0.043 0.000 0.857 350 L CB -0.290 41.824 42.059 0.092 0.000 1.026 350 L HN 0.303 nan 8.230 nan 0.000 0.469 351 A N -1.588 121.197 122.820 -0.059 0.000 1.977 351 A HA 0.073 4.385 4.320 -0.013 0.000 0.197 351 A C 0.505 178.048 177.584 -0.068 0.000 1.554 351 A CA -0.252 51.733 52.037 -0.086 0.000 1.037 351 A CB -0.163 18.710 19.000 -0.213 0.000 1.083 351 A HN 0.188 nan 8.150 nan 0.000 0.471 352 Y N 1.702 121.915 120.300 -0.145 0.000 2.712 352 Y HA 0.325 4.866 4.550 -0.014 0.000 0.333 352 Y C 0.066 175.901 175.900 -0.108 0.000 1.225 352 Y CA 0.799 58.829 58.100 -0.117 0.000 1.499 352 Y CB 0.308 38.721 38.460 -0.077 0.000 1.288 352 Y HN 0.138 nan 8.280 nan 0.000 0.575 353 K N 8.258 128.212 120.400 -0.744 0.000 2.413 353 K HA 0.422 4.734 4.320 -0.013 0.000 0.257 353 K C -2.843 173.235 176.600 -0.869 0.000 0.946 353 K CA -2.282 53.579 56.287 -0.709 0.000 0.823 353 K CB 1.554 33.743 32.500 -0.518 0.000 1.109 353 K HN 0.344 nan 8.250 nan 0.000 0.427 354 P HA 0.041 nan 4.420 nan 0.000 0.271 354 P C -0.989 176.197 177.300 -0.190 0.000 1.233 354 P CA -0.460 62.435 63.100 -0.342 0.000 0.764 354 P CB 0.675 32.345 31.700 -0.050 0.000 0.825 355 Q N 2.811 122.517 119.800 -0.157 0.000 2.239 355 Q HA 0.357 4.689 4.340 -0.013 0.000 0.286 355 Q C 1.202 177.169 176.000 -0.055 0.000 1.102 355 Q CA 1.370 57.111 55.803 -0.103 0.000 0.936 355 Q CB -0.660 28.038 28.738 -0.068 0.000 1.127 355 Q HN 0.833 nan 8.270 nan 0.000 0.380 356 G N 0.000 108.769 108.800 -0.052 0.000 5.446 356 G HA2 0.000 3.952 3.960 -0.013 0.000 0.244 356 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 356 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 356 G HN 0.000 nan 8.290 nan 0.000 0.925