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 1tdt_1_C DATA FIRST_RESID 4 DATA SEQUENCE LQNVIESAFE RRADITPANV DTVTREAVNQ VIGLLDSGAL RVAEKIDGQW DATA SEQUENCE VTHQWLKKAV LLSFRINDNK VMDGAETRYY DKVPMKFADY DEARFQKEGF DATA SEQUENCE RVVPPATVRQ GAFIARNTVL MPSYVNIGAY VDEGTMVDTW ATVGSCAQIG DATA SEQUENCE KNVHLSGGVG IGGVLEPLQA NPTIIEDNCF IGARSEVVEG VIVEEGSVIS DATA SEQUENCE MGVYLGQSTR IYDRETGEIH YGRVPAGSVV VSGNLPSKDG SYSLYCAVIV DATA SEQUENCE KKV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.784 176.870 -0.143 0.000 1.165 4 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 4 L CB 0.000 42.060 42.059 0.002 0.000 0.961 5 Q N 0.152 119.643 119.800 -0.515 0.000 2.096 5 Q HA -0.214 4.096 4.340 -0.051 0.000 0.204 5 Q C 1.313 177.131 176.000 -0.303 0.000 0.982 5 Q CA 2.459 57.786 55.803 -0.792 0.000 0.850 5 Q CB 0.071 27.982 28.738 -1.379 0.000 0.901 5 Q HN 0.531 nan 8.270 nan 0.000 0.422 6 N N -0.523 118.045 118.700 -0.220 0.000 2.142 6 N HA -0.117 4.592 4.740 -0.051 0.000 0.186 6 N C 1.672 177.160 175.510 -0.036 0.000 1.023 6 N CA 1.310 54.295 53.050 -0.109 0.000 0.852 6 N CB -0.178 38.252 38.487 -0.094 0.000 0.998 6 N HN 0.073 nan 8.380 nan 0.000 0.424 7 V N 1.408 121.308 119.914 -0.022 0.000 2.295 7 V HA -0.201 3.888 4.120 -0.051 0.000 0.246 7 V C 2.142 178.277 176.094 0.067 0.000 1.049 7 V CA 1.112 63.425 62.300 0.022 0.000 1.024 7 V CB -0.467 31.370 31.823 0.024 0.000 0.648 7 V HN 0.236 nan 8.190 nan 0.000 0.447 8 I N 0.465 121.096 120.570 0.101 0.000 2.127 8 I HA -0.240 3.899 4.170 -0.051 0.000 0.241 8 I C 2.586 178.812 176.117 0.181 0.000 1.075 8 I CA 1.742 63.145 61.300 0.172 0.000 1.334 8 I CB -1.470 36.707 38.000 0.294 0.000 1.040 8 I HN 0.494 nan 8.210 nan 0.000 0.405 9 E N 0.627 120.907 120.200 0.133 0.000 2.110 9 E HA -0.154 4.165 4.350 -0.051 0.000 0.193 9 E C 2.294 178.986 176.600 0.154 0.000 0.988 9 E CA 1.608 58.091 56.400 0.138 0.000 0.804 9 E CB -0.164 29.578 29.700 0.071 0.000 0.745 9 E HN 0.422 nan 8.360 nan 0.000 0.458 10 S N 1.246 117.005 115.700 0.098 0.000 2.345 10 S HA -0.141 4.298 4.470 -0.051 0.000 0.220 10 S C 2.270 176.925 174.600 0.092 0.000 1.031 10 S CA 0.999 59.245 58.200 0.077 0.000 0.996 10 S CB -0.302 62.924 63.200 0.043 0.000 0.882 10 S HN 0.400 nan 8.310 nan 0.000 0.445 11 A N 1.077 123.958 122.820 0.102 0.000 1.908 11 A HA -0.117 4.172 4.320 -0.051 0.000 0.218 11 A C 1.904 179.555 177.584 0.111 0.000 1.181 11 A CA 1.520 53.613 52.037 0.093 0.000 0.627 11 A CB -0.966 18.092 19.000 0.096 0.000 0.818 11 A HN 0.450 nan 8.150 nan 0.000 0.445 12 F N 1.015 120.987 119.950 0.036 0.000 2.126 12 F HA -0.197 4.297 4.527 -0.056 0.000 0.299 12 F C 2.283 178.102 175.800 0.031 0.000 1.096 12 F CA 2.128 60.150 58.000 0.037 0.000 1.255 12 F CB -0.034 38.995 39.000 0.048 0.000 0.997 12 F HN 0.235 nan 8.300 nan 0.000 0.479 13 E N 0.347 120.605 120.200 0.095 0.000 2.160 13 E HA -0.189 4.131 4.350 -0.051 0.000 0.195 13 E C 1.911 178.474 176.600 -0.061 0.000 0.991 13 E CA 1.266 57.675 56.400 0.016 0.000 0.810 13 E CB -0.403 29.332 29.700 0.058 0.000 0.742 13 E HN 0.541 nan 8.360 nan 0.000 0.466 14 R N 0.847 121.317 120.500 -0.051 0.000 2.388 14 R HA 0.178 4.487 4.340 -0.051 0.000 0.247 14 R C 2.010 178.257 176.300 -0.089 0.000 0.931 14 R CA -0.010 56.058 56.100 -0.054 0.000 1.082 14 R CB -0.039 30.250 30.300 -0.020 0.000 1.135 14 R HN 0.135 nan 8.270 nan 0.000 0.525 15 R N 1.137 121.533 120.500 -0.173 0.000 2.178 15 R HA -0.217 4.092 4.340 -0.051 0.000 0.257 15 R C 1.768 177.995 176.300 -0.121 0.000 1.163 15 R CA 2.015 57.999 56.100 -0.193 0.000 0.981 15 R CB -0.619 29.439 30.300 -0.404 0.000 0.878 15 R HN 0.157 nan 8.270 nan 0.000 0.454 16 A N 1.012 123.764 122.820 -0.115 0.000 2.121 16 A HA -0.092 4.197 4.320 -0.051 0.000 0.218 16 A C 1.096 178.656 177.584 -0.041 0.000 1.154 16 A CA 1.390 53.385 52.037 -0.069 0.000 0.679 16 A CB -0.079 18.884 19.000 -0.062 0.000 0.795 16 A HN 0.432 nan 8.150 nan 0.000 0.458 17 D N -0.502 119.875 120.400 -0.038 0.000 2.339 17 D HA 0.202 4.811 4.640 -0.051 0.000 0.217 17 D C 0.145 176.438 176.300 -0.012 0.000 1.050 17 D CA 0.287 54.275 54.000 -0.020 0.000 0.856 17 D CB 0.276 41.066 40.800 -0.016 0.000 0.922 17 D HN 0.440 nan 8.370 nan 0.000 0.518 18 I N 0.860 121.420 120.570 -0.015 0.000 2.412 18 I HA 0.249 4.388 4.170 -0.051 0.000 0.296 18 I C 0.506 176.626 176.117 0.004 0.000 0.987 18 I CA -0.397 60.901 61.300 -0.003 0.000 1.180 18 I CB 1.986 39.986 38.000 -0.001 0.000 1.340 18 I HN -0.209 nan 8.210 nan 0.000 0.455 19 T N 1.859 116.420 114.554 0.012 0.000 2.787 19 T HA 0.442 4.761 4.350 -0.051 0.000 0.297 19 T C -2.559 172.154 174.700 0.022 0.000 1.221 19 T CA -1.704 60.407 62.100 0.017 0.000 1.006 19 T CB 2.037 70.913 68.868 0.015 0.000 1.328 19 T HN 0.185 nan 8.240 nan 0.000 0.509 20 P HA 0.158 nan 4.420 nan 0.000 0.226 20 P C 1.310 178.623 177.300 0.022 0.000 1.153 20 P CA 0.858 63.973 63.100 0.025 0.000 0.777 20 P CB -0.297 31.418 31.700 0.025 0.000 0.794 21 A N 0.872 123.704 122.820 0.020 0.000 2.016 21 A HA -0.078 4.211 4.320 -0.051 0.000 0.217 21 A C 1.649 179.242 177.584 0.015 0.000 1.162 21 A CA 1.329 53.377 52.037 0.018 0.000 0.662 21 A CB -0.745 18.265 19.000 0.017 0.000 0.812 21 A HN 0.310 nan 8.150 nan 0.000 0.450 22 N N -0.883 117.825 118.700 0.014 0.000 2.184 22 N HA 0.046 4.755 4.740 -0.051 0.000 0.234 22 N C -0.161 175.357 175.510 0.013 0.000 1.282 22 N CA 0.131 53.188 53.050 0.013 0.000 0.877 22 N CB -0.300 38.193 38.487 0.010 0.000 1.184 22 N HN 0.120 nan 8.380 nan 0.000 0.510 23 V N 3.121 123.045 119.914 0.016 0.000 2.617 23 V HA -0.005 4.084 4.120 -0.051 0.000 0.304 23 V C 0.187 176.291 176.094 0.017 0.000 1.040 23 V CA -0.167 62.144 62.300 0.017 0.000 1.149 23 V CB 0.084 31.919 31.823 0.022 0.000 0.914 23 V HN 0.405 nan 8.190 nan 0.000 0.487 24 D N 4.163 124.573 120.400 0.016 0.000 2.357 24 D HA 0.023 4.633 4.640 -0.051 0.000 0.242 24 D C 0.957 177.267 176.300 0.017 0.000 1.153 24 D CA 0.116 54.125 54.000 0.015 0.000 0.918 24 D CB 1.248 42.056 40.800 0.014 0.000 1.181 24 D HN 0.564 nan 8.370 nan 0.000 0.435 25 T N 1.140 115.703 114.554 0.015 0.000 2.635 25 T HA -0.151 4.168 4.350 -0.051 0.000 0.267 25 T C 2.020 176.730 174.700 0.016 0.000 1.040 25 T CA 1.381 63.489 62.100 0.015 0.000 1.156 25 T CB -0.314 68.561 68.868 0.012 0.000 0.863 25 T HN 0.348 nan 8.240 nan 0.000 0.430 26 V N 1.568 121.492 119.914 0.016 0.000 2.255 26 V HA -0.223 3.866 4.120 -0.051 0.000 0.247 26 V C 2.825 178.933 176.094 0.024 0.000 1.051 26 V CA 2.282 64.592 62.300 0.017 0.000 1.018 26 V CB -1.256 30.576 31.823 0.014 0.000 0.641 26 V HN 0.568 nan 8.190 nan 0.000 0.445 27 T N -0.270 114.300 114.554 0.027 0.000 2.720 27 T HA -0.269 4.050 4.350 -0.051 0.000 0.268 27 T C 2.003 176.724 174.700 0.035 0.000 1.037 27 T CA 1.953 64.074 62.100 0.035 0.000 1.144 27 T CB -0.313 68.576 68.868 0.036 0.000 0.864 27 T HN 0.471 nan 8.240 nan 0.000 0.444 28 R N 0.985 121.502 120.500 0.028 0.000 2.075 28 R HA -0.118 4.191 4.340 -0.051 0.000 0.232 28 R C 2.382 178.698 176.300 0.025 0.000 1.126 28 R CA 1.754 57.869 56.100 0.026 0.000 0.963 28 R CB -0.199 30.114 30.300 0.023 0.000 0.858 28 R HN 0.343 nan 8.270 nan 0.000 0.435 29 E N 0.461 120.676 120.200 0.024 0.000 2.058 29 E HA -0.176 4.143 4.350 -0.051 0.000 0.194 29 E C 1.766 178.383 176.600 0.029 0.000 0.997 29 E CA 1.914 58.327 56.400 0.023 0.000 0.801 29 E CB -0.239 29.473 29.700 0.020 0.000 0.746 29 E HN 0.468 nan 8.360 nan 0.000 0.450 30 A N -0.071 122.771 122.820 0.036 0.000 1.902 30 A HA -0.127 4.162 4.320 -0.051 0.000 0.217 30 A C 2.479 180.098 177.584 0.059 0.000 1.181 30 A CA 1.594 53.663 52.037 0.052 0.000 0.623 30 A CB -0.676 18.360 19.000 0.060 0.000 0.818 30 A HN 0.218 nan 8.150 nan 0.000 0.443 31 V N 0.656 120.598 119.914 0.047 0.000 2.427 31 V HA -0.275 3.814 4.120 -0.051 0.000 0.248 31 V C 2.147 178.249 176.094 0.012 0.000 1.051 31 V CA 2.195 64.513 62.300 0.031 0.000 1.048 31 V CB -1.126 30.711 31.823 0.023 0.000 0.666 31 V HN 0.639 nan 8.190 nan 0.000 0.456 32 N N -0.129 118.580 118.700 0.017 0.000 2.120 32 N HA -0.257 4.452 4.740 -0.051 0.000 0.188 32 N C 1.963 177.481 175.510 0.012 0.000 1.024 32 N CA 1.324 54.381 53.050 0.011 0.000 0.852 32 N CB -0.111 38.385 38.487 0.015 0.000 1.003 32 N HN 0.606 nan 8.380 nan 0.000 0.424 33 Q N 1.117 120.931 119.800 0.023 0.000 2.050 33 Q HA -0.120 4.189 4.340 -0.051 0.000 0.202 33 Q C 1.897 177.913 176.000 0.027 0.000 0.980 33 Q CA 1.318 57.137 55.803 0.027 0.000 0.840 33 Q CB 0.058 28.818 28.738 0.037 0.000 0.898 33 Q HN 0.127 nan 8.270 nan 0.000 0.424 34 V N 1.089 121.024 119.914 0.035 0.000 2.343 34 V HA -0.250 3.839 4.120 -0.051 0.000 0.247 34 V C 2.358 178.428 176.094 -0.040 0.000 1.051 34 V CA 1.244 63.551 62.300 0.013 0.000 1.036 34 V CB -0.505 31.333 31.823 0.026 0.000 0.654 34 V HN 0.460 nan 8.190 nan 0.000 0.451 35 I N 1.183 121.730 120.570 -0.039 0.000 2.286 35 I HA -0.135 4.004 4.170 -0.051 0.000 0.248 35 I C 2.577 178.678 176.117 -0.027 0.000 1.115 35 I CA 1.913 63.182 61.300 -0.051 0.000 1.392 35 I CB -1.852 36.118 38.000 -0.049 0.000 1.065 35 I HN 0.384 nan 8.210 nan 0.000 0.418 36 G N 0.502 109.296 108.800 -0.009 0.000 2.443 36 G HA2 -0.134 3.795 3.960 -0.051 0.000 0.219 36 G HA3 -0.134 3.795 3.960 -0.051 0.000 0.219 36 G C 1.818 176.722 174.900 0.007 0.000 1.131 36 G CA 0.205 45.308 45.100 0.005 0.000 0.775 36 G HN 0.332 nan 8.290 nan 0.000 0.547 37 L N -0.352 120.869 121.223 -0.004 0.000 2.109 37 L HA 0.125 4.435 4.340 -0.051 0.000 0.207 37 L C 2.766 179.620 176.870 -0.027 0.000 1.086 37 L CA 0.314 55.148 54.840 -0.011 0.000 0.760 37 L CB -0.264 41.793 42.059 -0.004 0.000 0.910 37 L HN 0.159 nan 8.230 nan 0.000 0.437 38 L N -0.425 120.777 121.223 -0.035 0.000 2.072 38 L HA -0.202 4.108 4.340 -0.051 0.000 0.205 38 L C 2.137 179.024 176.870 0.028 0.000 1.079 38 L CA 1.219 56.045 54.840 -0.024 0.000 0.752 38 L CB -0.419 41.609 42.059 -0.051 0.000 0.906 38 L HN 0.229 nan 8.230 nan 0.000 0.436 39 D N -0.365 120.052 120.400 0.028 0.000 2.182 39 D HA -0.184 4.425 4.640 -0.051 0.000 0.201 39 D C 2.037 178.442 176.300 0.175 0.000 0.986 39 D CA 1.404 55.444 54.000 0.067 0.000 0.847 39 D CB 0.187 41.008 40.800 0.035 0.000 0.942 39 D HN 0.287 nan 8.370 nan 0.000 0.467 40 S N -2.189 113.580 115.700 0.115 0.000 2.556 40 S HA 0.355 4.795 4.470 -0.051 0.000 0.216 40 S C 1.708 176.228 174.600 -0.133 0.000 0.970 40 S CA 0.375 58.663 58.200 0.146 0.000 0.912 40 S CB 0.620 63.868 63.200 0.080 0.000 0.790 40 S HN 0.390 nan 8.310 nan 0.000 0.504 41 G N 0.902 109.479 108.800 -0.373 0.000 2.176 41 G HA2 -0.283 3.646 3.960 -0.051 0.000 0.253 41 G HA3 -0.283 3.646 3.960 -0.051 0.000 0.253 41 G C 1.071 175.765 174.900 -0.344 0.000 0.979 41 G CA 0.099 44.657 45.100 -0.904 0.000 0.641 41 G HN 1.165 nan 8.290 nan 0.000 0.530 42 A N -0.714 121.997 122.820 -0.182 0.000 1.972 42 A HA 0.518 4.807 4.320 -0.051 0.000 0.219 42 A C 1.219 178.769 177.584 -0.057 0.000 1.169 42 A CA 1.610 53.594 52.037 -0.089 0.000 0.635 42 A CB -0.018 18.954 19.000 -0.046 0.000 0.810 42 A HN 0.895 nan 8.150 nan 0.000 0.446 43 L N -1.656 119.535 121.223 -0.054 0.000 2.350 43 L HA 0.641 4.950 4.340 -0.051 0.000 0.260 43 L C -0.494 176.361 176.870 -0.025 0.000 1.015 43 L CA -1.172 53.635 54.840 -0.055 0.000 0.821 43 L CB 2.321 44.324 42.059 -0.093 0.000 1.370 43 L HN 0.498 nan 8.230 nan 0.000 0.416 44 R N -0.160 120.321 120.500 -0.032 0.000 2.643 44 R HA 0.493 4.803 4.340 -0.051 0.000 0.269 44 R C -0.304 176.013 176.300 0.029 0.000 1.037 44 R CA -0.927 55.187 56.100 0.023 0.000 0.894 44 R CB 1.198 31.501 30.300 0.005 0.000 1.238 44 R HN 0.173 nan 8.270 nan 0.000 0.459 45 V N 0.462 120.386 119.914 0.017 0.000 2.287 45 V HA -0.105 3.984 4.120 -0.051 0.000 0.248 45 V C 1.019 177.161 176.094 0.080 0.000 1.053 45 V CA 2.216 64.519 62.300 0.006 0.000 1.027 45 V CB -0.658 31.144 31.823 -0.034 0.000 0.646 45 V HN 0.856 nan 8.190 nan 0.000 0.447 46 A N 0.043 122.919 122.820 0.093 0.000 2.401 46 A HA 0.748 5.037 4.320 -0.051 0.000 0.310 46 A C -0.445 177.300 177.584 0.268 0.000 1.075 46 A CA -0.560 51.558 52.037 0.134 0.000 0.746 46 A CB 1.445 20.521 19.000 0.127 0.000 1.277 46 A HN 0.510 nan 8.150 nan 0.000 0.425 47 E N 0.844 121.171 120.200 0.212 0.000 2.413 47 E HA 0.509 4.828 4.350 -0.051 0.000 0.277 47 E C -1.281 175.089 176.600 -0.385 0.000 0.958 47 E CA -0.978 55.416 56.400 -0.009 0.000 0.779 47 E CB 1.561 31.249 29.700 -0.020 0.000 1.278 47 E HN 0.407 nan 8.360 nan 0.000 0.456 48 K N 2.440 122.296 120.400 -0.907 0.000 2.267 48 K HA 0.374 4.664 4.320 -0.051 0.000 0.282 48 K C -1.018 175.299 176.600 -0.472 0.000 1.078 48 K CA -0.296 55.382 56.287 -1.014 0.000 0.903 48 K CB 0.469 32.149 32.500 -1.365 0.000 1.111 48 K HN 0.436 nan 8.250 nan 0.000 0.475 49 I N 4.518 124.899 120.570 -0.315 0.000 2.411 49 I HA 0.125 4.265 4.170 -0.051 0.000 0.284 49 I C -0.723 175.309 176.117 -0.143 0.000 1.012 49 I CA -0.589 60.606 61.300 -0.176 0.000 1.119 49 I CB 1.629 39.569 38.000 -0.099 0.000 1.261 49 I HN 0.719 nan 8.210 nan 0.000 0.448 50 D N 5.219 125.544 120.400 -0.125 0.000 2.716 50 D HA -0.164 4.445 4.640 -0.051 0.000 0.239 50 D C 1.062 177.305 176.300 -0.094 0.000 1.125 50 D CA 1.716 55.662 54.000 -0.090 0.000 0.681 50 D CB -1.126 39.639 40.800 -0.059 0.000 1.070 50 D HN 1.104 nan 8.370 nan 0.000 0.432 51 G N -1.194 107.526 108.800 -0.133 0.000 2.184 51 G HA2 -0.326 3.604 3.960 -0.051 0.000 0.264 51 G HA3 -0.326 3.604 3.960 -0.051 0.000 0.264 51 G C 0.033 174.862 174.900 -0.118 0.000 0.975 51 G CA 0.464 45.495 45.100 -0.114 0.000 0.642 51 G HN 0.422 nan 8.290 nan 0.000 0.536 52 Q N -1.164 118.540 119.800 -0.160 0.000 2.356 52 Q HA 0.498 4.808 4.340 -0.051 0.000 0.270 52 Q C -0.785 175.106 176.000 -0.183 0.000 1.058 52 Q CA -0.764 54.978 55.803 -0.100 0.000 0.802 52 Q CB 1.307 30.028 28.738 -0.029 0.000 1.303 52 Q HN 0.350 nan 8.270 nan 0.000 0.444 53 W N 2.482 123.758 121.300 -0.040 0.000 2.311 53 W HA 0.401 5.033 4.660 -0.047 0.000 0.310 53 W C 0.385 176.856 176.519 -0.080 0.000 1.274 53 W CA -0.365 56.944 57.345 -0.059 0.000 1.215 53 W CB 0.905 30.334 29.460 -0.051 0.000 1.227 53 W HN 0.290 nan 8.180 nan 0.000 0.523 54 V N 1.041 121.004 119.914 0.082 0.000 2.680 54 V HA 0.711 4.800 4.120 -0.051 0.000 0.309 54 V C -0.309 175.686 176.094 -0.166 0.000 1.052 54 V CA -0.831 61.434 62.300 -0.059 0.000 0.908 54 V CB 1.564 33.310 31.823 -0.128 0.000 1.001 54 V HN 0.380 nan 8.190 nan 0.000 0.431 55 T N 4.441 118.887 114.554 -0.180 0.000 2.767 55 T HA 0.469 4.789 4.350 -0.051 0.000 0.284 55 T C -0.436 174.108 174.700 -0.260 0.000 0.973 55 T CA -0.117 61.870 62.100 -0.187 0.000 0.996 55 T CB 0.204 69.030 68.868 -0.070 0.000 0.927 55 T HN 0.798 nan 8.240 nan 0.000 0.456 56 H N 3.803 122.873 119.070 -0.000 0.000 2.908 56 H HA 0.162 4.686 4.556 -0.052 0.000 0.269 56 H C 1.231 176.511 175.328 -0.079 0.000 1.303 56 H CA -0.196 55.858 56.048 0.009 0.000 1.341 56 H CB 0.695 30.418 29.762 -0.065 0.000 1.519 56 H HN 0.760 nan 8.280 nan 0.000 0.505 57 Q N 2.460 122.310 119.800 0.083 0.000 2.181 57 Q HA -0.166 4.144 4.340 -0.051 0.000 0.205 57 Q C 1.966 177.939 176.000 -0.045 0.000 0.980 57 Q CA 1.351 57.148 55.803 -0.010 0.000 0.862 57 Q CB -0.053 28.676 28.738 -0.015 0.000 0.905 57 Q HN 0.775 nan 8.270 nan 0.000 0.429 58 W N 0.941 122.204 121.300 -0.063 0.000 2.421 58 W HA -0.125 4.507 4.660 -0.047 0.000 0.270 58 W C 0.983 177.443 176.519 -0.098 0.000 1.233 58 W CA 0.579 57.864 57.345 -0.100 0.000 1.226 58 W CB -0.594 28.831 29.460 -0.059 0.000 1.121 58 W HN 0.122 nan 8.180 nan 0.000 0.579 59 L N 1.101 121.877 121.223 -0.745 0.000 2.131 59 L HA -0.070 4.239 4.340 -0.051 0.000 0.206 59 L C 2.795 179.439 176.870 -0.377 0.000 1.087 59 L CA 1.236 55.629 54.840 -0.745 0.000 0.767 59 L CB -0.645 40.973 42.059 -0.735 0.000 0.917 59 L HN -0.161 nan 8.230 nan 0.000 0.441 60 K N 0.410 120.644 120.400 -0.278 0.000 2.057 60 K HA -0.174 4.115 4.320 -0.051 0.000 0.207 60 K C 2.120 178.581 176.600 -0.231 0.000 1.049 60 K CA 1.279 57.441 56.287 -0.208 0.000 0.931 60 K CB -0.013 32.393 32.500 -0.158 0.000 0.714 60 K HN 0.181 nan 8.250 nan 0.000 0.440 61 K N 0.407 120.621 120.400 -0.309 0.000 2.103 61 K HA -0.135 4.154 4.320 -0.051 0.000 0.207 61 K C 2.134 178.669 176.600 -0.109 0.000 1.048 61 K CA 1.309 57.362 56.287 -0.389 0.000 0.930 61 K CB -0.123 32.056 32.500 -0.536 0.000 0.716 61 K HN 0.140 nan 8.250 nan 0.000 0.444 62 A N 0.758 123.501 122.820 -0.129 0.000 1.930 62 A HA -0.110 4.179 4.320 -0.051 0.000 0.217 62 A C 2.314 179.798 177.584 -0.168 0.000 1.175 62 A CA 1.300 53.281 52.037 -0.094 0.000 0.627 62 A CB -0.507 18.404 19.000 -0.149 0.000 0.815 62 A HN 0.072 nan 8.150 nan 0.000 0.443 63 V N 0.028 119.790 119.914 -0.252 0.000 2.307 63 V HA -0.241 3.848 4.120 -0.051 0.000 0.245 63 V C 2.552 178.255 176.094 -0.651 0.000 1.045 63 V CA 1.922 63.967 62.300 -0.425 0.000 1.024 63 V CB -0.775 30.827 31.823 -0.368 0.000 0.651 63 V HN 0.569 nan 8.190 nan 0.000 0.449 64 L N -0.773 120.250 121.223 -0.333 0.000 2.079 64 L HA -0.206 4.103 4.340 -0.051 0.000 0.210 64 L C 2.363 179.222 176.870 -0.018 0.000 1.081 64 L CA 1.495 56.266 54.840 -0.116 0.000 0.752 64 L CB -0.495 41.680 42.059 0.193 0.000 0.896 64 L HN 0.297 nan 8.230 nan 0.000 0.433 65 L N -0.754 120.479 121.223 0.016 0.000 2.109 65 L HA -0.160 4.149 4.340 -0.051 0.000 0.207 65 L C 2.867 179.736 176.870 -0.001 0.000 1.086 65 L CA 1.255 56.129 54.840 0.056 0.000 0.760 65 L CB -0.502 41.617 42.059 0.100 0.000 0.910 65 L HN 0.397 nan 8.230 nan 0.000 0.437 66 S N -0.013 115.615 115.700 -0.120 0.000 2.383 66 S HA -0.206 4.234 4.470 -0.051 0.000 0.229 66 S C 1.871 176.506 174.600 0.059 0.000 1.030 66 S CA 1.102 59.251 58.200 -0.087 0.000 1.002 66 S CB -0.678 62.418 63.200 -0.173 0.000 0.829 66 S HN 0.258 nan 8.310 nan 0.000 0.467 67 F N 2.148 122.112 119.950 0.024 0.000 2.293 67 F HA 0.240 4.756 4.527 -0.019 0.000 0.300 67 F C 2.688 178.495 175.800 0.011 0.000 1.086 67 F CA 0.144 58.152 58.000 0.013 0.000 1.375 67 F CB -0.637 38.375 39.000 0.021 0.000 1.045 67 F HN 0.215 nan 8.300 nan 0.000 0.516 68 R N 0.360 120.978 120.500 0.197 0.000 2.100 68 R HA 0.047 4.356 4.340 -0.051 0.000 0.220 68 R C 2.154 178.499 176.300 0.075 0.000 1.091 68 R CA 1.384 57.551 56.100 0.113 0.000 0.986 68 R CB -0.443 29.902 30.300 0.075 0.000 0.888 68 R HN 0.392 nan 8.270 nan 0.000 0.444 69 I N -1.481 119.130 120.570 0.068 0.000 3.578 69 I HA 0.109 4.248 4.170 -0.051 0.000 0.295 69 I C -0.244 175.900 176.117 0.046 0.000 1.280 69 I CA 0.276 61.605 61.300 0.048 0.000 1.347 69 I CB 0.072 38.095 38.000 0.039 0.000 1.051 69 I HN -0.106 nan 8.210 nan 0.000 0.460 70 N N 2.080 120.817 118.700 0.062 0.000 2.361 70 N HA 0.270 4.980 4.740 -0.051 0.000 0.302 70 N C -1.179 174.348 175.510 0.028 0.000 1.074 70 N CA -0.403 52.676 53.050 0.047 0.000 0.850 70 N CB 1.884 40.408 38.487 0.061 0.000 1.228 70 N HN 0.139 nan 8.380 nan 0.000 0.491 71 D N 0.260 120.663 120.400 0.005 0.000 2.332 71 D HA 0.248 4.857 4.640 -0.051 0.000 0.252 71 D C -0.312 175.933 176.300 -0.091 0.000 1.050 71 D CA -0.311 53.675 54.000 -0.025 0.000 0.970 71 D CB 0.972 41.769 40.800 -0.004 0.000 1.141 71 D HN 0.264 nan 8.370 nan 0.000 0.485 72 N N 0.981 119.566 118.700 -0.192 0.000 2.518 72 N HA 0.356 5.066 4.740 -0.051 0.000 0.266 72 N C 0.008 175.270 175.510 -0.414 0.000 1.196 72 N CA 0.206 52.979 53.050 -0.463 0.000 0.947 72 N CB 0.869 38.776 38.487 -0.966 0.000 1.098 72 N HN 0.426 nan 8.380 nan 0.000 0.450 73 K N 0.301 120.488 120.400 -0.354 0.000 2.435 73 K HA 0.495 4.785 4.320 -0.051 0.000 0.251 73 K C -0.475 176.176 176.600 0.085 0.000 0.954 73 K CA -0.775 55.473 56.287 -0.065 0.000 0.820 73 K CB 0.782 33.282 32.500 -0.001 0.000 1.292 73 K HN 0.322 nan 8.250 nan 0.000 0.436 74 V N 3.100 123.164 119.914 0.249 0.000 2.637 74 V HA 0.390 4.479 4.120 -0.051 0.000 0.296 74 V C 0.278 176.477 176.094 0.175 0.000 1.046 74 V CA -0.031 62.433 62.300 0.274 0.000 1.066 74 V CB 0.652 32.587 31.823 0.186 0.000 0.968 74 V HN 0.886 nan 8.190 nan 0.000 0.483 75 M N 3.675 123.396 119.600 0.201 0.000 2.134 75 M HA 0.405 4.854 4.480 -0.051 0.000 0.310 75 M C -0.966 175.455 176.300 0.201 0.000 0.966 75 M CA -0.596 54.831 55.300 0.212 0.000 0.922 75 M CB 1.588 34.350 32.600 0.271 0.000 1.537 75 M HN 0.491 nan 8.290 nan 0.000 0.424 76 D N 2.280 122.766 120.400 0.143 0.000 2.383 76 D HA 0.413 5.023 4.640 -0.051 0.000 0.252 76 D C 0.267 176.648 176.300 0.134 0.000 1.166 76 D CA 0.826 54.879 54.000 0.088 0.000 0.879 76 D CB 1.162 42.003 40.800 0.067 0.000 1.164 76 D HN 0.718 nan 8.370 nan 0.000 0.462 77 G N 0.652 109.464 108.800 0.021 0.000 2.521 77 G HA2 0.528 4.457 3.960 -0.051 0.000 0.323 77 G HA3 0.528 4.457 3.960 -0.051 0.000 0.323 77 G C 0.506 175.426 174.900 0.032 0.000 1.211 77 G CA -0.198 44.947 45.100 0.074 0.000 0.979 77 G HN 0.524 nan 8.290 nan 0.000 0.490 78 A N -0.343 122.512 122.820 0.057 0.000 1.859 78 A HA 0.120 4.409 4.320 -0.051 0.000 0.212 78 A C 2.024 179.609 177.584 0.001 0.000 1.238 78 A CA 1.583 53.641 52.037 0.035 0.000 0.613 78 A CB -0.423 18.608 19.000 0.051 0.000 0.904 78 A HN 0.630 nan 8.150 nan 0.000 0.457 79 E N -0.118 120.082 120.200 0.000 0.000 2.358 79 E HA -0.013 4.306 4.350 -0.051 0.000 0.195 79 E C 0.676 177.241 176.600 -0.060 0.000 1.010 79 E CA 1.356 57.746 56.400 -0.017 0.000 0.856 79 E CB -0.336 29.364 29.700 0.000 0.000 0.795 79 E HN 0.372 nan 8.360 nan 0.000 0.504 80 T N -0.973 113.512 114.554 -0.115 0.000 2.654 80 T HA 0.637 4.957 4.350 -0.051 0.000 0.289 80 T C -1.390 173.087 174.700 -0.371 0.000 1.062 80 T CA -0.729 61.238 62.100 -0.221 0.000 1.041 80 T CB 1.723 70.452 68.868 -0.232 0.000 1.417 80 T HN 0.016 nan 8.240 nan 0.000 0.510 81 R N -0.279 119.930 120.500 -0.486 0.000 2.795 81 R HA 0.707 5.017 4.340 -0.051 0.000 0.275 81 R C -1.605 174.327 176.300 -0.614 0.000 0.981 81 R CA -0.550 55.268 56.100 -0.470 0.000 0.917 81 R CB 1.692 31.883 30.300 -0.181 0.000 1.202 81 R HN 0.575 nan 8.270 nan 0.000 0.469 82 Y N -0.028 120.319 120.300 0.079 0.000 2.633 82 Y HA 0.490 5.008 4.550 -0.052 0.000 0.339 82 Y C -1.109 174.902 175.900 0.185 0.000 1.045 82 Y CA -0.949 57.211 58.100 0.099 0.000 1.098 82 Y CB 1.490 39.992 38.460 0.071 0.000 1.296 82 Y HN 0.459 nan 8.280 nan 0.000 0.494 83 Y N 1.498 121.904 120.300 0.177 0.000 2.359 83 Y HA 0.486 5.003 4.550 -0.056 0.000 0.336 83 Y C -1.738 174.203 175.900 0.068 0.000 1.098 83 Y CA -1.022 57.133 58.100 0.092 0.000 1.272 83 Y CB 0.880 39.370 38.460 0.050 0.000 1.112 83 Y HN 0.766 nan 8.280 nan 0.000 0.481 84 D N 2.167 122.459 120.400 -0.180 0.000 2.626 84 D HA 0.370 4.979 4.640 -0.051 0.000 0.278 84 D C -0.275 175.906 176.300 -0.199 0.000 1.211 84 D CA -0.488 53.402 54.000 -0.183 0.000 0.903 84 D CB 1.609 42.374 40.800 -0.059 0.000 1.408 84 D HN 0.479 nan 8.370 nan 0.000 0.454 85 K N -0.335 119.979 120.400 -0.143 0.000 2.358 85 K HA 0.341 4.630 4.320 -0.051 0.000 0.200 85 K C -0.423 176.179 176.600 0.004 0.000 1.030 85 K CA -0.176 56.061 56.287 -0.082 0.000 1.097 85 K CB 0.668 33.127 32.500 -0.070 0.000 0.862 85 K HN 0.054 nan 8.250 nan 0.000 0.534 86 V N 3.753 123.676 119.914 0.015 0.000 2.370 86 V HA 0.332 4.421 4.120 -0.051 0.000 0.283 86 V C -2.307 173.800 176.094 0.022 0.000 1.023 86 V CA -2.109 60.227 62.300 0.060 0.000 0.857 86 V CB 1.044 32.934 31.823 0.112 0.000 0.985 86 V HN 0.128 nan 8.190 nan 0.000 0.443 87 P HA 0.342 nan 4.420 nan 0.000 0.274 87 P C -0.614 176.669 177.300 -0.028 0.000 1.256 87 P CA -0.615 62.487 63.100 0.003 0.000 0.795 87 P CB 0.481 32.187 31.700 0.009 0.000 1.038 88 M N 1.102 120.686 119.600 -0.027 0.000 2.180 88 M HA 0.153 4.602 4.480 -0.051 0.000 0.358 88 M C 1.583 177.806 176.300 -0.128 0.000 1.233 88 M CA -0.091 55.166 55.300 -0.072 0.000 1.114 88 M CB 0.588 33.183 32.600 -0.008 0.000 1.594 88 M HN 0.499 nan 8.290 nan 0.000 0.467 89 K N 2.618 122.827 120.400 -0.318 0.000 2.032 89 K HA -0.136 4.153 4.320 -0.051 0.000 0.209 89 K C 0.731 177.094 176.600 -0.396 0.000 1.048 89 K CA 1.907 57.913 56.287 -0.468 0.000 0.927 89 K CB 0.111 32.069 32.500 -0.903 0.000 0.712 89 K HN 0.477 nan 8.250 nan 0.000 0.441 90 F N 0.411 120.261 119.950 -0.167 0.000 2.765 90 F HA 0.287 4.784 4.527 -0.049 0.000 0.302 90 F C 1.891 177.720 175.800 0.050 0.000 1.111 90 F CA -0.027 57.815 58.000 -0.262 0.000 1.359 90 F CB -0.441 38.440 39.000 -0.198 0.000 1.097 90 F HN 0.070 nan 8.300 nan 0.000 0.577 91 A N -0.066 122.877 122.820 0.206 0.000 1.948 91 A HA -0.200 4.089 4.320 -0.051 0.000 0.220 91 A C 1.721 179.428 177.584 0.204 0.000 1.177 91 A CA 2.186 54.335 52.037 0.187 0.000 0.636 91 A CB -0.460 18.611 19.000 0.119 0.000 0.815 91 A HN 0.217 nan 8.150 nan 0.000 0.449 92 D N -2.357 118.185 120.400 0.237 0.000 2.395 92 D HA 0.186 4.796 4.640 -0.051 0.000 0.213 92 D C -0.566 175.835 176.300 0.168 0.000 1.110 92 D CA -0.206 53.895 54.000 0.169 0.000 0.835 92 D CB -0.065 40.793 40.800 0.095 0.000 0.965 92 D HN 0.387 nan 8.370 nan 0.000 0.505 93 Y N 2.240 122.536 120.300 -0.008 0.000 2.578 93 Y HA 0.153 4.674 4.550 -0.049 0.000 0.339 93 Y C 1.102 176.982 175.900 -0.034 0.000 1.231 93 Y CA -0.408 57.594 58.100 -0.163 0.000 1.461 93 Y CB 0.487 38.552 38.460 -0.660 0.000 1.323 93 Y HN -0.033 nan 8.280 nan 0.000 0.590 94 D N -0.569 119.850 120.400 0.031 0.000 2.533 94 D HA 0.194 4.803 4.640 -0.051 0.000 0.247 94 D C 0.623 177.030 176.300 0.178 0.000 1.056 94 D CA -0.791 53.275 54.000 0.111 0.000 1.054 94 D CB 0.561 41.383 40.800 0.037 0.000 1.400 94 D HN 0.548 nan 8.370 nan 0.000 0.533 95 E N -0.102 120.197 120.200 0.164 0.000 2.065 95 E HA -0.291 4.028 4.350 -0.051 0.000 0.201 95 E C 1.936 178.601 176.600 0.108 0.000 1.016 95 E CA 1.935 58.430 56.400 0.157 0.000 0.818 95 E CB -0.288 29.458 29.700 0.077 0.000 0.749 95 E HN 0.534 nan 8.360 nan 0.000 0.453 96 A N 0.984 123.827 122.820 0.038 0.000 1.908 96 A HA -0.249 4.040 4.320 -0.051 0.000 0.218 96 A C 2.161 179.722 177.584 -0.038 0.000 1.181 96 A CA 1.839 53.873 52.037 -0.005 0.000 0.627 96 A CB -0.595 18.392 19.000 -0.022 0.000 0.818 96 A HN 0.226 nan 8.150 nan 0.000 0.445 97 R N -1.881 118.564 120.500 -0.093 0.000 2.066 97 R HA -0.106 4.204 4.340 -0.051 0.000 0.232 97 R C 1.849 178.071 176.300 -0.131 0.000 1.131 97 R CA 1.696 57.666 56.100 -0.217 0.000 0.955 97 R CB -0.417 29.561 30.300 -0.538 0.000 0.851 97 R HN 0.436 nan 8.270 nan 0.000 0.432 98 F N 1.384 121.319 119.950 -0.025 0.000 2.095 98 F HA -0.227 4.268 4.527 -0.053 0.000 0.298 98 F C 2.544 178.197 175.800 -0.245 0.000 1.104 98 F CA 1.598 59.515 58.000 -0.139 0.000 1.232 98 F CB -0.533 38.395 39.000 -0.119 0.000 0.987 98 F HN 0.149 nan 8.300 nan 0.000 0.475 99 Q N 0.053 119.881 119.800 0.047 0.000 2.030 99 Q HA -0.259 4.050 4.340 -0.051 0.000 0.204 99 Q C 2.617 178.584 176.000 -0.056 0.000 0.986 99 Q CA 2.462 58.251 55.803 -0.023 0.000 0.843 99 Q CB -0.429 28.303 28.738 -0.009 0.000 0.904 99 Q HN 0.477 nan 8.270 nan 0.000 0.420 100 K N 1.425 121.793 120.400 -0.053 0.000 2.063 100 K HA -0.212 4.077 4.320 -0.051 0.000 0.208 100 K C 1.569 178.139 176.600 -0.049 0.000 1.048 100 K CA 1.820 58.079 56.287 -0.046 0.000 0.928 100 K CB -0.801 31.672 32.500 -0.045 0.000 0.713 100 K HN 0.390 nan 8.250 nan 0.000 0.442 101 E N -1.168 118.971 120.200 -0.102 0.000 2.208 101 E HA 0.045 4.364 4.350 -0.051 0.000 0.193 101 E C 1.167 177.654 176.600 -0.189 0.000 0.988 101 E CA 0.395 56.724 56.400 -0.118 0.000 0.828 101 E CB -0.082 29.540 29.700 -0.130 0.000 0.763 101 E HN 0.697 nan 8.360 nan 0.000 0.478 102 G N 2.114 110.758 108.800 -0.260 0.000 2.295 102 G HA2 -0.265 3.664 3.960 -0.051 0.000 0.287 102 G HA3 -0.265 3.664 3.960 -0.051 0.000 0.287 102 G C -0.128 174.710 174.900 -0.104 0.000 1.055 102 G CA 0.856 45.859 45.100 -0.161 0.000 0.922 102 G HN 0.278 nan 8.290 nan 0.000 0.503 103 F N -2.385 117.577 119.950 0.020 0.000 2.640 103 F HA 0.909 5.407 4.527 -0.047 0.000 0.324 103 F C -0.034 175.728 175.800 -0.062 0.000 1.077 103 F CA -2.616 55.367 58.000 -0.028 0.000 0.965 103 F CB 1.154 40.127 39.000 -0.046 0.000 1.351 103 F HN 0.060 nan 8.300 nan 0.000 0.487 104 R N 0.600 121.235 120.500 0.225 0.000 2.711 104 R HA 0.770 5.079 4.340 -0.051 0.000 0.284 104 R C -1.815 174.506 176.300 0.036 0.000 0.968 104 R CA -1.143 54.979 56.100 0.037 0.000 0.924 104 R CB 2.496 32.773 30.300 -0.038 0.000 1.162 104 R HN 0.645 nan 8.270 nan 0.000 0.465 105 V N 3.640 123.482 119.914 -0.119 0.000 2.357 105 V HA 0.197 4.286 4.120 -0.051 0.000 0.281 105 V C -0.174 175.831 176.094 -0.147 0.000 1.015 105 V CA -0.830 61.389 62.300 -0.136 0.000 0.827 105 V CB 1.639 33.309 31.823 -0.255 0.000 1.018 105 V HN 0.453 nan 8.190 nan 0.000 0.432 106 V N 7.612 127.466 119.914 -0.101 0.000 2.455 106 V HA 0.261 4.350 4.120 -0.051 0.000 0.273 106 V C -1.914 174.135 176.094 -0.075 0.000 1.045 106 V CA -1.768 60.472 62.300 -0.100 0.000 0.976 106 V CB 1.154 32.916 31.823 -0.102 0.000 0.993 106 V HN 0.656 nan 8.190 nan 0.000 0.475 107 P HA 0.150 nan 4.420 nan 0.000 0.264 107 P C -2.395 174.895 177.300 -0.017 0.000 1.193 107 P CA -1.095 61.994 63.100 -0.020 0.000 0.763 107 P CB 0.040 31.732 31.700 -0.013 0.000 0.810 108 P HA 0.243 nan 4.420 nan 0.000 0.253 108 P C -0.074 177.285 177.300 0.098 0.000 1.863 108 P CA -0.551 62.597 63.100 0.079 0.000 1.145 108 P CB 0.022 31.803 31.700 0.135 0.000 1.666 109 A N 0.633 123.485 122.820 0.053 0.000 2.586 109 A HA 0.322 4.611 4.320 -0.051 0.000 0.231 109 A C 0.300 177.965 177.584 0.135 0.000 1.055 109 A CA 1.001 53.087 52.037 0.082 0.000 0.756 109 A CB -0.347 18.671 19.000 0.030 0.000 0.988 109 A HN 0.270 nan 8.150 nan 0.000 0.509 110 T N 1.121 115.770 114.554 0.158 0.000 2.916 110 T HA 0.560 4.879 4.350 -0.051 0.000 0.298 110 T C -0.864 173.811 174.700 -0.041 0.000 1.031 110 T CA -0.406 61.776 62.100 0.137 0.000 0.993 110 T CB 1.564 70.557 68.868 0.208 0.000 1.045 110 T HN 0.638 nan 8.240 nan 0.000 0.454 111 V N 2.778 122.601 119.914 -0.152 0.000 2.709 111 V HA 0.533 4.622 4.120 -0.051 0.000 0.308 111 V C -0.019 175.828 176.094 -0.411 0.000 1.062 111 V CA -1.091 60.970 62.300 -0.398 0.000 0.901 111 V CB 2.119 33.635 31.823 -0.513 0.000 1.003 111 V HN 0.711 nan 8.190 nan 0.000 0.425 112 R N 1.865 122.131 120.500 -0.390 0.000 2.459 112 R HA 0.383 4.692 4.340 -0.051 0.000 0.281 112 R C 0.062 176.215 176.300 -0.245 0.000 1.050 112 R CA -0.504 55.449 56.100 -0.245 0.000 1.055 112 R CB 1.170 31.377 30.300 -0.155 0.000 1.045 112 R HN 0.794 nan 8.270 nan 0.000 0.495 113 Q N 0.496 120.193 119.800 -0.171 0.000 2.364 113 Q HA 0.143 4.452 4.340 -0.051 0.000 0.267 113 Q C 0.449 176.393 176.000 -0.093 0.000 0.999 113 Q CA 1.193 56.914 55.803 -0.137 0.000 0.886 113 Q CB 0.655 29.349 28.738 -0.074 0.000 1.243 113 Q HN 0.861 nan 8.270 nan 0.000 0.415 114 G N 1.522 110.275 108.800 -0.078 0.000 2.179 114 G HA2 -0.166 3.764 3.960 -0.051 0.000 0.220 114 G HA3 -0.166 3.764 3.960 -0.051 0.000 0.220 114 G C -0.261 174.607 174.900 -0.052 0.000 0.990 114 G CA -0.130 44.936 45.100 -0.057 0.000 0.646 114 G HN 0.951 nan 8.290 nan 0.000 0.517 115 A N -0.161 122.606 122.820 -0.089 0.000 2.330 115 A HA 0.796 5.086 4.320 -0.051 0.000 0.327 115 A C -0.786 176.759 177.584 -0.065 0.000 1.155 115 A CA -0.649 51.334 52.037 -0.090 0.000 0.803 115 A CB 1.247 20.135 19.000 -0.185 0.000 1.208 115 A HN 1.308 nan 8.150 nan 0.000 0.477 116 F N 4.152 123.978 119.950 -0.207 0.000 2.415 116 F HA 0.628 5.123 4.527 -0.053 0.000 0.348 116 F C -0.748 174.835 175.800 -0.362 0.000 1.119 116 F CA -1.217 56.611 58.000 -0.286 0.000 1.069 116 F CB 0.900 39.665 39.000 -0.391 0.000 1.124 116 F HN 0.332 nan 8.300 nan 0.000 0.472 117 I N 6.590 126.476 120.570 -1.140 0.000 2.382 117 I HA 0.409 4.549 4.170 -0.051 0.000 0.285 117 I C 0.357 175.735 176.117 -1.232 0.000 1.007 117 I CA -0.734 59.930 61.300 -1.060 0.000 1.142 117 I CB 0.462 37.826 38.000 -1.059 0.000 1.289 117 I HN 0.721 nan 8.210 nan 0.000 0.453 118 A N 6.922 129.181 122.820 -0.935 0.000 2.272 118 A HA 0.484 4.773 4.320 -0.051 0.000 0.275 118 A C 0.661 178.242 177.584 -0.006 0.000 1.096 118 A CA -0.526 51.260 52.037 -0.419 0.000 0.822 118 A CB 0.432 19.398 19.000 -0.056 0.000 1.088 118 A HN 0.790 nan 8.150 nan 0.000 0.495 119 R N 0.194 120.762 120.500 0.114 0.000 2.638 119 R HA 0.005 4.315 4.340 -0.051 0.000 0.268 119 R C 0.004 176.365 176.300 0.102 0.000 1.006 119 R CA 1.330 57.514 56.100 0.139 0.000 1.088 119 R CB -0.425 29.945 30.300 0.117 0.000 0.950 119 R HN 0.916 nan 8.270 nan 0.000 0.419 120 N N 0.018 118.774 118.700 0.094 0.000 2.878 120 N HA -0.183 4.526 4.740 -0.051 0.000 0.247 120 N C -1.159 174.383 175.510 0.053 0.000 1.021 120 N CA 1.120 54.206 53.050 0.059 0.000 0.873 120 N CB -0.781 37.733 38.487 0.045 0.000 1.128 120 N HN 0.602 nan 8.380 nan 0.000 0.571 121 T N 0.571 115.176 114.554 0.085 0.000 2.922 121 T HA 0.558 4.877 4.350 -0.051 0.000 0.285 121 T C 0.162 174.888 174.700 0.043 0.000 1.005 121 T CA -0.329 61.792 62.100 0.034 0.000 1.061 121 T CB 2.193 71.040 68.868 -0.034 0.000 1.007 121 T HN -0.051 nan 8.240 nan 0.000 0.502 122 V N 3.922 123.830 119.914 -0.009 0.000 2.444 122 V HA 0.410 4.500 4.120 -0.051 0.000 0.294 122 V C -0.453 175.616 176.094 -0.042 0.000 1.022 122 V CA -0.767 61.521 62.300 -0.020 0.000 0.850 122 V CB 1.392 33.190 31.823 -0.041 0.000 0.992 122 V HN 0.687 nan 8.190 nan 0.000 0.426 123 L N 5.747 126.944 121.223 -0.043 0.000 2.277 123 L HA 0.478 4.787 4.340 -0.051 0.000 0.284 123 L C 0.146 176.977 176.870 -0.065 0.000 1.028 123 L CA -0.237 54.569 54.840 -0.055 0.000 0.835 123 L CB 1.252 43.279 42.059 -0.054 0.000 1.215 123 L HN 0.516 nan 8.230 nan 0.000 0.425 124 M N 3.756 123.309 119.600 -0.079 0.000 1.921 124 M HA 0.317 4.766 4.480 -0.051 0.000 0.243 124 M C -2.102 174.109 176.300 -0.148 0.000 1.280 124 M CA -2.511 52.716 55.300 -0.122 0.000 0.988 124 M CB -0.389 32.128 32.600 -0.138 0.000 1.336 124 M HN 0.103 nan 8.290 nan 0.000 0.496 125 P HA 0.039 nan 4.420 nan 0.000 0.257 125 P C -0.823 176.376 177.300 -0.168 0.000 1.189 125 P CA 0.385 63.321 63.100 -0.274 0.000 0.780 125 P CB -0.004 31.321 31.700 -0.625 0.000 0.772 126 S N 2.890 118.617 115.700 0.044 0.000 2.703 126 S HA 0.603 5.043 4.470 -0.051 0.000 0.273 126 S C -1.897 172.842 174.600 0.231 0.000 1.178 126 S CA -0.728 57.561 58.200 0.148 0.000 0.838 126 S CB 1.169 64.403 63.200 0.056 0.000 1.178 126 S HN 0.221 nan 8.310 nan 0.000 0.494 127 Y N 0.327 120.661 120.300 0.057 0.000 2.373 127 Y HA 0.674 5.200 4.550 -0.039 0.000 0.336 127 Y C -1.477 174.421 175.900 -0.002 0.000 0.979 127 Y CA -0.855 57.261 58.100 0.028 0.000 1.080 127 Y CB 1.900 40.381 38.460 0.035 0.000 1.190 127 Y HN 0.696 nan 8.280 nan 0.000 0.446 128 V N 6.442 126.017 119.914 -0.564 0.000 2.350 128 V HA 0.298 4.388 4.120 -0.051 0.000 0.285 128 V C -0.114 175.598 176.094 -0.637 0.000 1.014 128 V CA -1.051 60.986 62.300 -0.438 0.000 0.831 128 V CB 1.040 32.690 31.823 -0.288 0.000 1.000 128 V HN 0.758 nan 8.190 nan 0.000 0.433 129 N N 2.652 121.107 118.700 -0.408 0.000 2.424 129 N HA 0.295 5.004 4.740 -0.051 0.000 0.257 129 N C -0.035 175.396 175.510 -0.131 0.000 1.250 129 N CA -0.366 52.544 53.050 -0.234 0.000 0.946 129 N CB 1.286 39.785 38.487 0.021 0.000 1.175 129 N HN 0.764 nan 8.380 nan 0.000 0.477 130 I N 0.271 120.815 120.570 -0.042 0.000 2.815 130 I HA 0.060 4.200 4.170 -0.051 0.000 0.291 130 I C 1.305 177.409 176.117 -0.021 0.000 1.209 130 I CA 1.223 62.508 61.300 -0.025 0.000 1.431 130 I CB 0.054 38.081 38.000 0.046 0.000 1.351 130 I HN 0.833 nan 8.210 nan 0.000 0.585 131 G N 4.560 113.338 108.800 -0.037 0.000 2.179 131 G HA2 -0.241 3.688 3.960 -0.051 0.000 0.260 131 G HA3 -0.241 3.688 3.960 -0.051 0.000 0.260 131 G C 0.323 175.234 174.900 0.020 0.000 0.977 131 G CA 0.156 45.242 45.100 -0.023 0.000 0.641 131 G HN 1.244 nan 8.290 nan 0.000 0.533 132 A N -0.629 122.196 122.820 0.007 0.000 2.332 132 A HA 0.683 4.972 4.320 -0.051 0.000 0.258 132 A C -0.452 177.207 177.584 0.125 0.000 1.087 132 A CA 0.020 52.080 52.037 0.040 0.000 0.802 132 A CB 0.740 19.727 19.000 -0.022 0.000 1.042 132 A HN 1.383 nan 8.150 nan 0.000 0.489 133 Y N 1.151 121.475 120.300 0.040 0.000 2.327 133 Y HA 0.489 5.007 4.550 -0.053 0.000 0.325 133 Y C -1.039 174.917 175.900 0.092 0.000 0.999 133 Y CA -0.731 57.449 58.100 0.133 0.000 1.195 133 Y CB 1.795 40.350 38.460 0.157 0.000 1.132 133 Y HN 0.393 nan 8.280 nan 0.000 0.455 134 V N 6.142 126.058 119.914 0.003 0.000 2.326 134 V HA 0.239 4.328 4.120 -0.051 0.000 0.281 134 V C -0.115 175.962 176.094 -0.028 0.000 1.015 134 V CA -0.862 61.434 62.300 -0.007 0.000 0.823 134 V CB 1.029 32.770 31.823 -0.136 0.000 1.009 134 V HN 0.691 nan 8.190 nan 0.000 0.436 135 D N 2.847 123.369 120.400 0.204 0.000 2.371 135 D HA 0.141 4.750 4.640 -0.051 0.000 0.242 135 D C 0.538 176.911 176.300 0.122 0.000 1.218 135 D CA -0.192 53.962 54.000 0.255 0.000 0.945 135 D CB 0.913 41.928 40.800 0.358 0.000 1.137 135 D HN 0.598 nan 8.370 nan 0.000 0.464 136 E N -0.377 119.910 120.200 0.145 0.000 2.568 136 E HA 0.152 4.471 4.350 -0.051 0.000 0.262 136 E C 0.814 177.458 176.600 0.072 0.000 0.961 136 E CA 0.854 57.314 56.400 0.100 0.000 0.945 136 E CB 0.140 29.910 29.700 0.116 0.000 0.924 136 E HN 0.675 nan 8.360 nan 0.000 0.467 137 G N 3.251 112.081 108.800 0.049 0.000 2.225 137 G HA2 -0.305 3.625 3.960 -0.051 0.000 0.267 137 G HA3 -0.305 3.625 3.960 -0.051 0.000 0.267 137 G C 0.298 175.206 174.900 0.014 0.000 1.024 137 G CA 0.614 45.732 45.100 0.030 0.000 0.784 137 G HN 0.489 nan 8.290 nan 0.000 0.507 138 T N 0.207 114.768 114.554 0.012 0.000 2.909 138 T HA 0.575 4.895 4.350 -0.051 0.000 0.289 138 T C 0.309 174.992 174.700 -0.028 0.000 1.005 138 T CA 0.391 62.494 62.100 0.005 0.000 1.084 138 T CB 1.350 70.230 68.868 0.020 0.000 0.975 138 T HN 0.531 nan 8.240 nan 0.000 0.509 139 M N 4.164 123.740 119.600 -0.040 0.000 2.243 139 M HA 0.546 4.995 4.480 -0.051 0.000 0.324 139 M C -1.727 174.591 176.300 0.030 0.000 1.031 139 M CA -0.798 54.459 55.300 -0.071 0.000 0.949 139 M CB 1.063 33.499 32.600 -0.274 0.000 1.615 139 M HN 0.257 nan 8.290 nan 0.000 0.430 140 V N 5.186 125.102 119.914 0.005 0.000 2.334 140 V HA 0.420 4.509 4.120 -0.051 0.000 0.281 140 V C -0.302 175.795 176.094 0.005 0.000 1.016 140 V CA -0.778 61.530 62.300 0.014 0.000 0.832 140 V CB 0.913 32.724 31.823 -0.019 0.000 0.999 140 V HN 0.804 nan 8.190 nan 0.000 0.439 141 D N 2.187 122.604 120.400 0.030 0.000 2.414 141 D HA 0.241 4.851 4.640 -0.051 0.000 0.251 141 D C 0.614 176.863 176.300 -0.086 0.000 1.252 141 D CA -0.081 53.913 54.000 -0.011 0.000 0.999 141 D CB 0.563 41.376 40.800 0.021 0.000 1.093 141 D HN 0.492 nan 8.370 nan 0.000 0.515 142 T N 0.503 114.950 114.554 -0.179 0.000 2.867 142 T HA -0.001 4.318 4.350 -0.051 0.000 0.297 142 T C 0.244 174.787 174.700 -0.262 0.000 0.989 142 T CA 0.296 62.148 62.100 -0.414 0.000 1.159 142 T CB -0.402 68.105 68.868 -0.602 0.000 0.928 142 T HN 0.515 nan 8.240 nan 0.000 0.538 143 W N -0.393 120.920 121.300 0.021 0.000 3.750 143 W HA -0.191 4.439 4.660 -0.049 0.000 0.329 143 W C 0.584 177.115 176.519 0.019 0.000 1.247 143 W CA -0.332 57.025 57.345 0.019 0.000 0.698 143 W CB -2.218 27.249 29.460 0.011 0.000 2.324 143 W HN 0.889 nan 8.180 nan 0.000 1.357 144 A N 0.340 123.266 122.820 0.177 0.000 2.264 144 A HA 0.901 5.190 4.320 -0.051 0.000 0.304 144 A C 0.368 178.034 177.584 0.137 0.000 1.100 144 A CA 0.190 52.296 52.037 0.115 0.000 0.839 144 A CB 0.802 19.828 19.000 0.044 0.000 1.121 144 A HN 0.083 nan 8.150 nan 0.000 0.496 145 T N 0.596 115.214 114.554 0.108 0.000 2.921 145 T HA 0.476 4.795 4.350 -0.051 0.000 0.297 145 T C -1.030 173.713 174.700 0.073 0.000 1.013 145 T CA -0.318 61.859 62.100 0.129 0.000 0.990 145 T CB 1.396 70.348 68.868 0.140 0.000 1.023 145 T HN 0.433 nan 8.240 nan 0.000 0.447 146 V N 3.274 123.217 119.914 0.049 0.000 2.277 146 V HA 0.557 4.647 4.120 -0.051 0.000 0.269 146 V C 1.075 177.177 176.094 0.013 0.000 1.036 146 V CA -0.632 61.672 62.300 0.007 0.000 0.821 146 V CB 0.859 32.663 31.823 -0.032 0.000 1.052 146 V HN 1.060 nan 8.190 nan 0.000 0.462 147 G N 2.771 111.591 108.800 0.032 0.000 2.634 147 G HA2 0.243 4.172 3.960 -0.051 0.000 0.255 147 G HA3 0.243 4.172 3.960 -0.051 0.000 0.255 147 G C 0.344 175.259 174.900 0.024 0.000 1.205 147 G CA -0.258 44.869 45.100 0.045 0.000 0.884 147 G HN 0.611 nan 8.290 nan 0.000 0.549 148 S N -1.427 114.299 115.700 0.043 0.000 2.702 148 S HA 0.013 4.453 4.470 -0.051 0.000 0.314 148 S C 1.231 175.841 174.600 0.016 0.000 1.244 148 S CA 0.608 58.833 58.200 0.040 0.000 1.058 148 S CB -0.671 62.574 63.200 0.076 0.000 0.783 148 S HN 1.175 nan 8.310 nan 0.000 0.503 149 C N 1.954 121.257 119.300 0.006 0.000 4.663 149 C HA -0.220 4.210 4.460 -0.051 0.000 0.272 149 C C 1.117 176.105 174.990 -0.004 0.000 1.566 149 C CA 0.038 59.054 59.018 -0.002 0.000 1.735 149 C CB -2.755 24.973 27.740 -0.019 0.000 1.857 149 C HN 1.123 nan 8.230 nan 0.000 0.674 150 A N 0.603 123.420 122.820 -0.004 0.000 2.483 150 A HA 0.438 4.727 4.320 -0.051 0.000 0.238 150 A C 0.341 177.924 177.584 -0.001 0.000 1.070 150 A CA 0.776 52.798 52.037 -0.024 0.000 0.770 150 A CB 0.237 19.224 19.000 -0.021 0.000 1.008 150 A HN 0.527 nan 8.150 nan 0.000 0.497 151 Q N 1.606 121.364 119.800 -0.069 0.000 2.348 151 Q HA 0.424 4.734 4.340 -0.051 0.000 0.265 151 Q C -0.997 174.981 176.000 -0.037 0.000 0.998 151 Q CA -0.305 55.472 55.803 -0.044 0.000 0.831 151 Q CB 1.626 30.219 28.738 -0.242 0.000 1.251 151 Q HN 0.577 nan 8.270 nan 0.000 0.456 152 I N 1.948 122.572 120.570 0.091 0.000 2.362 152 I HA 0.360 4.499 4.170 -0.051 0.000 0.289 152 I C 1.049 177.256 176.117 0.151 0.000 0.994 152 I CA -0.408 60.938 61.300 0.077 0.000 1.158 152 I CB 1.029 39.065 38.000 0.060 0.000 1.315 152 I HN 0.527 nan 8.210 nan 0.000 0.451 153 G N 6.134 115.009 108.800 0.125 0.000 2.583 153 G HA2 0.192 4.121 3.960 -0.051 0.000 0.275 153 G HA3 0.192 4.121 3.960 -0.051 0.000 0.275 153 G C 0.021 175.013 174.900 0.153 0.000 1.342 153 G CA -0.521 44.681 45.100 0.170 0.000 1.030 153 G HN 0.552 nan 8.290 nan 0.000 0.520 154 K N 0.583 121.071 120.400 0.147 0.000 2.185 154 K HA 0.148 4.437 4.320 -0.051 0.000 0.271 154 K C 0.069 176.726 176.600 0.095 0.000 1.013 154 K CA -0.300 56.060 56.287 0.122 0.000 0.943 154 K CB 0.516 33.085 32.500 0.116 0.000 0.998 154 K HN 0.523 nan 8.250 nan 0.000 0.468 155 N N -0.349 118.397 118.700 0.077 0.000 2.727 155 N HA -0.177 4.532 4.740 -0.051 0.000 0.249 155 N C -0.942 174.619 175.510 0.084 0.000 1.048 155 N CA 0.459 53.549 53.050 0.067 0.000 0.714 155 N CB -1.405 37.121 38.487 0.065 0.000 0.959 155 N HN 0.137 nan 8.380 nan 0.000 0.544 156 V N 0.287 120.250 119.914 0.082 0.000 2.539 156 V HA 0.189 4.279 4.120 -0.051 0.000 0.292 156 V C 0.615 176.782 176.094 0.122 0.000 1.045 156 V CA -0.498 61.859 62.300 0.095 0.000 0.945 156 V CB 1.754 33.618 31.823 0.069 0.000 0.993 156 V HN 0.311 nan 8.190 nan 0.000 0.464 157 H N 5.207 124.278 119.070 0.001 0.000 2.595 157 H HA 0.500 5.025 4.556 -0.052 0.000 0.313 157 H C -0.970 174.241 175.328 -0.194 0.000 1.023 157 H CA -0.926 55.094 56.048 -0.046 0.000 1.218 157 H CB 0.944 30.742 29.762 0.061 0.000 1.403 157 H HN 0.497 nan 8.280 nan 0.000 0.477 158 L N 4.967 126.253 121.223 0.105 0.000 2.259 158 L HA 0.225 4.535 4.340 -0.051 0.000 0.288 158 L C 0.422 177.185 176.870 -0.177 0.000 1.051 158 L CA -0.440 54.335 54.840 -0.109 0.000 0.824 158 L CB 1.209 43.247 42.059 -0.035 0.000 1.206 158 L HN 0.614 nan 8.230 nan 0.000 0.429 159 S N 1.551 116.978 115.700 -0.456 0.000 2.606 159 S HA 0.219 4.659 4.470 -0.051 0.000 0.257 159 S C 0.731 175.239 174.600 -0.153 0.000 1.327 159 S CA -0.377 57.584 58.200 -0.397 0.000 0.984 159 S CB 0.906 63.826 63.200 -0.467 0.000 0.941 159 S HN 0.746 nan 8.310 nan 0.000 0.576 160 G N -0.565 108.183 108.800 -0.086 0.000 2.414 160 G HA2 0.400 4.329 3.960 -0.051 0.000 0.236 160 G HA3 0.400 4.329 3.960 -0.051 0.000 0.236 160 G C 1.078 175.992 174.900 0.023 0.000 1.293 160 G CA -0.059 45.030 45.100 -0.018 0.000 0.869 160 G HN 1.499 nan 8.290 nan 0.000 0.556 161 G N -0.125 108.730 108.800 0.092 0.000 2.168 161 G HA2 -0.208 3.721 3.960 -0.051 0.000 0.257 161 G HA3 -0.208 3.721 3.960 -0.051 0.000 0.257 161 G C 0.396 175.340 174.900 0.074 0.000 0.997 161 G CA 0.369 45.545 45.100 0.127 0.000 0.708 161 G HN 1.138 nan 8.290 nan 0.000 0.520 162 V N 0.394 120.326 119.914 0.031 0.000 2.583 162 V HA 0.639 4.728 4.120 -0.051 0.000 0.287 162 V C 1.090 177.203 176.094 0.031 0.000 1.051 162 V CA 0.459 62.761 62.300 0.004 0.000 1.010 162 V CB 1.611 33.398 31.823 -0.061 0.000 0.988 162 V HN 0.747 nan 8.190 nan 0.000 0.478 163 G N 5.057 113.880 108.800 0.038 0.000 2.470 163 G HA2 0.648 4.578 3.960 -0.051 0.000 0.320 163 G HA3 0.648 4.578 3.960 -0.051 0.000 0.320 163 G C -0.920 173.997 174.900 0.029 0.000 1.245 163 G CA -0.483 44.644 45.100 0.045 0.000 0.935 163 G HN 0.451 nan 8.290 nan 0.000 0.476 164 I N 2.693 123.278 120.570 0.025 0.000 2.359 164 I HA 0.280 4.419 4.170 -0.051 0.000 0.284 164 I C 1.125 177.253 176.117 0.017 0.000 1.018 164 I CA -0.760 60.545 61.300 0.010 0.000 1.173 164 I CB 0.762 38.759 38.000 -0.005 0.000 1.326 164 I HN 0.530 nan 8.210 nan 0.000 0.462 165 G N 4.729 113.539 108.800 0.015 0.000 2.353 165 G HA2 0.337 4.266 3.960 -0.051 0.000 0.239 165 G HA3 0.337 4.266 3.960 -0.051 0.000 0.239 165 G C 0.508 175.416 174.900 0.014 0.000 1.295 165 G CA -0.237 44.874 45.100 0.019 0.000 0.884 165 G HN 0.763 nan 8.290 nan 0.000 0.537 166 G N -0.810 108.005 108.800 0.026 0.000 2.503 166 G HA2 0.463 4.392 3.960 -0.051 0.000 0.257 166 G HA3 0.463 4.392 3.960 -0.051 0.000 0.257 166 G C -0.574 174.339 174.900 0.021 0.000 1.214 166 G CA -0.330 44.786 45.100 0.028 0.000 0.839 166 G HN 0.909 nan 8.290 nan 0.000 0.559 167 V N 3.173 123.096 119.914 0.016 0.000 2.538 167 V HA 0.205 4.294 4.120 -0.051 0.000 0.265 167 V C 0.702 176.804 176.094 0.013 0.000 0.977 167 V CA -0.367 61.940 62.300 0.012 0.000 0.852 167 V CB 0.712 32.532 31.823 -0.005 0.000 1.058 167 V HN 0.746 nan 8.190 nan 0.000 0.462 168 L N 1.428 122.672 121.223 0.035 0.000 2.187 168 L HA 0.370 4.679 4.340 -0.051 0.000 0.197 168 L C 0.999 177.885 176.870 0.028 0.000 1.090 168 L CA 0.928 55.788 54.840 0.034 0.000 0.781 168 L CB 0.470 42.581 42.059 0.085 0.000 0.956 168 L HN 0.540 nan 8.230 nan 0.000 0.463 169 E N 0.303 120.533 120.200 0.049 0.000 2.191 169 E HA 0.297 4.616 4.350 -0.051 0.000 0.274 169 E C -2.219 174.403 176.600 0.035 0.000 0.948 169 E CA -2.060 54.368 56.400 0.048 0.000 0.802 169 E CB 1.195 30.939 29.700 0.073 0.000 1.137 169 E HN 0.066 nan 8.360 nan 0.000 0.397 170 P HA 0.060 nan 4.420 nan 0.000 0.272 170 P C 0.563 177.872 177.300 0.015 0.000 1.230 170 P CA -0.078 63.040 63.100 0.030 0.000 0.788 170 P CB 0.782 32.498 31.700 0.025 0.000 0.949 171 L N 0.244 121.473 121.223 0.010 0.000 2.131 171 L HA -0.196 4.113 4.340 -0.051 0.000 0.210 171 L C 2.622 179.478 176.870 -0.023 0.000 1.092 171 L CA 1.445 56.270 54.840 -0.026 0.000 0.759 171 L CB -0.490 41.535 42.059 -0.056 0.000 0.903 171 L HN 0.526 nan 8.230 nan 0.000 0.435 172 Q N 0.423 120.221 119.800 -0.004 0.000 2.046 172 Q HA -0.032 4.277 4.340 -0.051 0.000 0.200 172 Q C 1.073 177.070 176.000 -0.006 0.000 0.975 172 Q CA 0.791 56.593 55.803 -0.002 0.000 0.836 172 Q CB 0.046 28.790 28.738 0.009 0.000 0.896 172 Q HN 0.487 nan 8.270 nan 0.000 0.428 173 A N 3.022 125.840 122.820 -0.003 0.000 2.584 173 A HA -0.053 4.236 4.320 -0.051 0.000 0.239 173 A C -0.034 177.540 177.584 -0.017 0.000 1.043 173 A CA 0.083 52.117 52.037 -0.005 0.000 0.756 173 A CB -0.289 18.710 19.000 -0.000 0.000 0.963 173 A HN 0.615 nan 8.150 nan 0.000 0.511 174 N N 3.360 122.049 118.700 -0.019 0.000 2.503 174 N HA 0.337 5.046 4.740 -0.051 0.000 0.267 174 N C -2.831 172.648 175.510 -0.053 0.000 1.214 174 N CA -1.179 51.850 53.050 -0.034 0.000 0.959 174 N CB 0.525 38.995 38.487 -0.028 0.000 1.142 174 N HN 0.320 nan 8.380 nan 0.000 0.455 175 P HA 0.098 nan 4.420 nan 0.000 0.275 175 P C -0.286 176.943 177.300 -0.119 0.000 1.266 175 P CA -0.202 62.851 63.100 -0.078 0.000 0.793 175 P CB 0.064 31.718 31.700 -0.077 0.000 1.074 176 T N 1.334 115.829 114.554 -0.098 0.000 2.888 176 T HA 0.252 4.571 4.350 -0.051 0.000 0.301 176 T C 0.315 174.900 174.700 -0.193 0.000 1.001 176 T CA 0.247 62.279 62.100 -0.114 0.000 1.147 176 T CB -0.348 68.481 68.868 -0.065 0.000 0.931 176 T HN 0.133 nan 8.240 nan 0.000 0.541 177 I N 4.555 124.965 120.570 -0.268 0.000 2.406 177 I HA 0.382 4.522 4.170 -0.051 0.000 0.290 177 I C -0.422 175.530 176.117 -0.275 0.000 0.999 177 I CA -0.911 60.137 61.300 -0.419 0.000 1.124 177 I CB 1.677 39.192 38.000 -0.808 0.000 1.289 177 I HN 0.473 nan 8.210 nan 0.000 0.441 178 I N 5.558 126.008 120.570 -0.200 0.000 2.390 178 I HA 0.344 4.484 4.170 -0.051 0.000 0.283 178 I C 0.696 176.790 176.117 -0.038 0.000 1.016 178 I CA -0.528 60.717 61.300 -0.092 0.000 1.151 178 I CB 0.927 38.900 38.000 -0.046 0.000 1.293 178 I HN 0.558 nan 8.210 nan 0.000 0.458 179 E N 3.430 123.632 120.200 0.004 0.000 2.416 179 E HA 0.058 4.377 4.350 -0.051 0.000 0.254 179 E C -0.503 176.159 176.600 0.104 0.000 1.241 179 E CA -0.540 55.923 56.400 0.105 0.000 0.969 179 E CB 0.800 30.590 29.700 0.150 0.000 0.999 179 E HN 0.390 nan 8.360 nan 0.000 0.481 180 D N 1.469 121.947 120.400 0.130 0.000 2.449 180 D HA -0.039 4.571 4.640 -0.051 0.000 0.236 180 D C 0.171 176.526 176.300 0.092 0.000 1.149 180 D CA 0.461 54.527 54.000 0.110 0.000 0.878 180 D CB 0.170 41.033 40.800 0.106 0.000 1.198 180 D HN 0.355 nan 8.370 nan 0.000 0.446 181 N N -0.731 118.023 118.700 0.091 0.000 2.714 181 N HA -0.197 4.512 4.740 -0.051 0.000 0.250 181 N C -0.664 174.910 175.510 0.108 0.000 1.117 181 N CA 0.449 53.554 53.050 0.093 0.000 0.719 181 N CB -1.759 36.773 38.487 0.076 0.000 1.081 181 N HN 0.300 nan 8.380 nan 0.000 0.557 182 C N 0.534 119.897 119.300 0.106 0.000 2.466 182 C HA 0.597 5.027 4.460 -0.051 0.000 0.379 182 C C 0.752 175.841 174.990 0.166 0.000 1.251 182 C CA -0.695 58.391 59.018 0.113 0.000 2.263 182 C CB 0.083 27.861 27.740 0.062 0.000 2.511 182 C HN 0.355 nan 8.230 nan 0.000 0.573 183 F N 4.417 124.384 119.950 0.029 0.000 2.460 183 F HA 0.663 5.161 4.527 -0.048 0.000 0.341 183 F C -0.718 175.068 175.800 -0.024 0.000 1.130 183 F CA -0.828 57.184 58.000 0.019 0.000 0.962 183 F CB 0.413 39.424 39.000 0.019 0.000 1.171 183 F HN 0.322 nan 8.300 nan 0.000 0.436 184 I N 5.827 125.964 120.570 -0.721 0.000 2.339 184 I HA 0.340 4.479 4.170 -0.051 0.000 0.290 184 I C 0.827 176.456 176.117 -0.813 0.000 0.994 184 I CA -0.524 60.462 61.300 -0.522 0.000 1.191 184 I CB 0.754 38.576 38.000 -0.297 0.000 1.343 184 I HN 0.733 nan 8.210 nan 0.000 0.458 185 G N 4.329 112.881 108.800 -0.413 0.000 2.544 185 G HA2 0.402 4.332 3.960 -0.051 0.000 0.242 185 G HA3 0.402 4.332 3.960 -0.051 0.000 0.242 185 G C 0.315 175.106 174.900 -0.180 0.000 1.247 185 G CA -0.359 44.617 45.100 -0.208 0.000 0.840 185 G HN 0.849 nan 8.290 nan 0.000 0.578 186 A N 1.723 124.475 122.820 -0.113 0.000 2.587 186 A HA 0.329 4.618 4.320 -0.051 0.000 0.235 186 A C 1.372 178.936 177.584 -0.033 0.000 1.044 186 A CA 0.442 52.440 52.037 -0.066 0.000 0.754 186 A CB -0.021 18.971 19.000 -0.014 0.000 0.968 186 A HN 1.156 nan 8.150 nan 0.000 0.509 187 R N 0.238 120.733 120.500 -0.007 0.000 3.875 187 R HA -0.131 4.178 4.340 -0.051 0.000 0.321 187 R C 0.077 176.390 176.300 0.022 0.000 1.196 187 R CA 1.063 57.187 56.100 0.040 0.000 0.868 187 R CB -2.870 27.475 30.300 0.076 0.000 1.333 187 R HN 0.659 nan 8.270 nan 0.000 0.522 188 S N 0.505 116.173 115.700 -0.054 0.000 2.652 188 S HA 0.453 4.892 4.470 -0.051 0.000 0.270 188 S C 0.083 174.682 174.600 -0.003 0.000 1.243 188 S CA -0.597 57.532 58.200 -0.119 0.000 0.999 188 S CB 2.346 65.458 63.200 -0.146 0.000 0.973 188 S HN 0.266 nan 8.310 nan 0.000 0.544 189 E N 0.793 121.017 120.200 0.040 0.000 2.278 189 E HA 0.526 4.845 4.350 -0.051 0.000 0.272 189 E C -1.937 174.708 176.600 0.075 0.000 0.890 189 E CA -0.482 55.981 56.400 0.105 0.000 0.770 189 E CB 1.297 31.129 29.700 0.220 0.000 1.212 189 E HN 0.274 nan 8.360 nan 0.000 0.415 190 V N 5.417 125.354 119.914 0.039 0.000 2.407 190 V HA 0.681 4.771 4.120 -0.051 0.000 0.291 190 V C -0.135 175.972 176.094 0.023 0.000 1.018 190 V CA -0.587 61.728 62.300 0.026 0.000 0.842 190 V CB 1.056 32.876 31.823 -0.005 0.000 0.996 190 V HN 0.614 nan 8.190 nan 0.000 0.426 191 V N 0.892 120.825 119.914 0.031 0.000 3.105 191 V HA 0.710 4.799 4.120 -0.051 0.000 0.311 191 V C 0.101 176.206 176.094 0.019 0.000 1.287 191 V CA -0.998 61.316 62.300 0.023 0.000 1.066 191 V CB 1.709 33.550 31.823 0.030 0.000 1.105 191 V HN 0.811 nan 8.190 nan 0.000 0.462 192 E N 0.485 120.694 120.200 0.015 0.000 2.440 192 E HA -0.178 4.142 4.350 -0.051 0.000 0.246 192 E C 1.030 177.633 176.600 0.005 0.000 1.165 192 E CA 0.909 57.317 56.400 0.014 0.000 0.726 192 E CB -1.703 28.013 29.700 0.027 0.000 1.271 192 E HN 2.193 nan 8.360 nan 0.000 0.397 193 G N -1.453 107.338 108.800 -0.015 0.000 2.143 193 G HA2 -0.340 3.590 3.960 -0.051 0.000 0.249 193 G HA3 -0.340 3.590 3.960 -0.051 0.000 0.249 193 G C 0.424 175.303 174.900 -0.034 0.000 0.981 193 G CA 0.009 45.088 45.100 -0.034 0.000 0.665 193 G HN 0.382 nan 8.290 nan 0.000 0.528 194 V N 0.965 120.868 119.914 -0.018 0.000 2.843 194 V HA 0.351 4.440 4.120 -0.051 0.000 0.305 194 V C 1.111 177.172 176.094 -0.055 0.000 1.065 194 V CA 0.368 62.662 62.300 -0.010 0.000 1.116 194 V CB 1.308 33.139 31.823 0.014 0.000 0.968 194 V HN 0.314 nan 8.190 nan 0.000 0.487 195 I N 4.506 125.044 120.570 -0.053 0.000 2.355 195 I HA 0.323 4.463 4.170 -0.051 0.000 0.288 195 I C -0.479 175.600 176.117 -0.064 0.000 0.999 195 I CA -0.552 60.689 61.300 -0.100 0.000 1.163 195 I CB 1.731 39.672 38.000 -0.099 0.000 1.316 195 I HN 0.239 nan 8.210 nan 0.000 0.454 196 V N 6.628 126.499 119.914 -0.072 0.000 2.333 196 V HA 0.197 4.287 4.120 -0.051 0.000 0.274 196 V C 0.374 176.456 176.094 -0.019 0.000 1.028 196 V CA -0.668 61.609 62.300 -0.038 0.000 0.851 196 V CB 0.737 32.542 31.823 -0.031 0.000 1.000 196 V HN 0.701 nan 8.190 nan 0.000 0.456 197 E N 2.940 123.139 120.200 -0.002 0.000 2.404 197 E HA 0.127 4.447 4.350 -0.051 0.000 0.261 197 E C 0.351 176.975 176.600 0.040 0.000 1.074 197 E CA -0.284 56.136 56.400 0.033 0.000 0.917 197 E CB 0.948 30.665 29.700 0.029 0.000 0.965 197 E HN 0.737 nan 8.360 nan 0.000 0.433 198 E N 0.502 120.742 120.200 0.067 0.000 2.696 198 E HA -0.174 4.145 4.350 -0.051 0.000 0.270 198 E C 0.642 177.273 176.600 0.051 0.000 0.958 198 E CA 0.919 57.359 56.400 0.068 0.000 0.964 198 E CB 0.044 29.788 29.700 0.074 0.000 0.948 198 E HN 0.740 nan 8.360 nan 0.000 0.472 199 G N 3.072 111.907 108.800 0.058 0.000 2.166 199 G HA2 -0.302 3.627 3.960 -0.051 0.000 0.260 199 G HA3 -0.302 3.627 3.960 -0.051 0.000 0.260 199 G C 0.076 175.006 174.900 0.049 0.000 0.986 199 G CA 0.499 45.630 45.100 0.053 0.000 0.683 199 G HN 0.512 nan 8.290 nan 0.000 0.527 200 S N -1.148 114.582 115.700 0.050 0.000 2.601 200 S HA 0.600 5.039 4.470 -0.051 0.000 0.271 200 S C 0.304 174.955 174.600 0.085 0.000 1.305 200 S CA -0.329 57.898 58.200 0.044 0.000 1.022 200 S CB 2.325 65.538 63.200 0.022 0.000 0.940 200 S HN 0.673 nan 8.310 nan 0.000 0.525 201 V N 3.785 123.749 119.914 0.084 0.000 2.444 201 V HA 0.423 4.512 4.120 -0.051 0.000 0.294 201 V C -0.582 175.594 176.094 0.136 0.000 1.022 201 V CA -0.608 61.785 62.300 0.155 0.000 0.850 201 V CB 1.313 33.187 31.823 0.084 0.000 0.992 201 V HN 0.699 nan 8.190 nan 0.000 0.426 202 I N 4.155 124.834 120.570 0.182 0.000 2.378 202 I HA 0.404 4.543 4.170 -0.051 0.000 0.291 202 I C 0.903 177.103 176.117 0.140 0.000 0.992 202 I CA 0.059 61.414 61.300 0.092 0.000 1.154 202 I CB 1.909 39.916 38.000 0.012 0.000 1.315 202 I HN 0.777 nan 8.210 nan 0.000 0.448 203 S N 7.362 123.115 115.700 0.088 0.000 2.596 203 S HA 0.487 4.927 4.470 -0.051 0.000 0.262 203 S C 0.309 174.933 174.600 0.040 0.000 1.218 203 S CA -0.644 57.617 58.200 0.101 0.000 0.998 203 S CB 0.675 63.908 63.200 0.056 0.000 1.060 203 S HN 0.516 nan 8.310 nan 0.000 0.552 204 M N 0.463 120.082 119.600 0.032 0.000 2.241 204 M HA 0.418 4.867 4.480 -0.051 0.000 0.335 204 M C 1.342 177.599 176.300 -0.071 0.000 1.122 204 M CA 0.555 55.847 55.300 -0.013 0.000 1.164 204 M CB -0.005 32.605 32.600 0.017 0.000 1.459 204 M HN 1.120 nan 8.290 nan 0.000 0.461 205 G N 1.519 110.236 108.800 -0.138 0.000 2.323 205 G HA2 -0.160 3.769 3.960 -0.051 0.000 0.292 205 G HA3 -0.160 3.769 3.960 -0.051 0.000 0.292 205 G C -0.442 174.062 174.900 -0.659 0.000 1.040 205 G CA -0.225 44.695 45.100 -0.300 0.000 0.942 205 G HN 0.562 nan 8.290 nan 0.000 0.506 206 V N 0.532 120.095 119.914 -0.586 0.000 2.398 206 V HA 0.586 4.676 4.120 -0.051 0.000 0.286 206 V C -0.290 175.443 176.094 -0.601 0.000 1.026 206 V CA -0.895 61.150 62.300 -0.425 0.000 0.868 206 V CB 1.201 32.951 31.823 -0.121 0.000 0.982 206 V HN 0.276 nan 8.190 nan 0.000 0.443 207 Y N 5.259 125.645 120.300 0.143 0.000 2.356 207 Y HA 0.646 5.165 4.550 -0.051 0.000 0.334 207 Y C -0.166 175.798 175.900 0.106 0.000 0.958 207 Y CA -0.923 57.194 58.100 0.028 0.000 1.196 207 Y CB 1.035 39.400 38.460 -0.158 0.000 1.137 207 Y HN 0.395 nan 8.280 nan 0.000 0.485 208 L N 3.954 125.282 121.223 0.175 0.000 2.298 208 L HA 0.830 5.139 4.340 -0.051 0.000 0.284 208 L C 0.535 177.475 176.870 0.117 0.000 1.013 208 L CA -0.473 54.453 54.840 0.142 0.000 0.824 208 L CB 1.520 43.629 42.059 0.084 0.000 1.221 208 L HN 0.831 nan 8.230 nan 0.000 0.418 209 G N 0.806 109.682 108.800 0.127 0.000 2.788 209 G HA2 0.282 4.211 3.960 -0.051 0.000 0.293 209 G HA3 0.282 4.211 3.960 -0.051 0.000 0.293 209 G C 0.026 174.996 174.900 0.117 0.000 1.305 209 G CA -0.244 44.917 45.100 0.101 0.000 1.005 209 G HN 0.429 nan 8.290 nan 0.000 0.496 210 Q N -0.441 119.419 119.800 0.100 0.000 2.437 210 Q HA -0.069 4.240 4.340 -0.051 0.000 0.210 210 Q C 2.293 178.395 176.000 0.169 0.000 0.972 210 Q CA 1.474 57.347 55.803 0.116 0.000 0.903 210 Q CB 0.282 29.062 28.738 0.070 0.000 0.967 210 Q HN 0.573 nan 8.270 nan 0.000 0.486 211 S N -1.726 114.076 115.700 0.170 0.000 2.523 211 S HA 0.106 4.545 4.470 -0.051 0.000 0.217 211 S C 0.774 175.557 174.600 0.305 0.000 0.996 211 S CA -0.419 57.909 58.200 0.214 0.000 0.921 211 S CB 0.229 63.503 63.200 0.124 0.000 0.829 211 S HN -0.007 nan 8.310 nan 0.000 0.495 212 T N 3.912 118.617 114.554 0.252 0.000 2.853 212 T HA 0.225 4.545 4.350 -0.051 0.000 0.298 212 T C 0.069 174.848 174.700 0.131 0.000 0.978 212 T CA -0.044 62.189 62.100 0.222 0.000 1.152 212 T CB 0.327 69.326 68.868 0.217 0.000 0.914 212 T HN 0.312 nan 8.240 nan 0.000 0.539 213 R N 2.785 123.317 120.500 0.053 0.000 2.267 213 R HA 0.332 4.642 4.340 -0.051 0.000 0.319 213 R C -0.180 176.057 176.300 -0.104 0.000 1.067 213 R CA -0.210 55.778 56.100 -0.186 0.000 0.936 213 R CB 0.333 30.579 30.300 -0.089 0.000 1.006 213 R HN 0.598 nan 8.270 nan 0.000 0.452 214 I N 4.355 124.836 120.570 -0.149 0.000 2.361 214 I HA 0.094 4.233 4.170 -0.051 0.000 0.282 214 I C -0.592 175.557 176.117 0.055 0.000 1.075 214 I CA -0.680 60.616 61.300 -0.007 0.000 1.205 214 I CB 0.249 38.264 38.000 0.026 0.000 1.406 214 I HN 0.510 nan 8.210 nan 0.000 0.481 215 Y N 5.859 126.114 120.300 -0.075 0.000 2.393 215 Y HA 0.135 4.654 4.550 -0.052 0.000 0.338 215 Y C 0.394 176.286 175.900 -0.014 0.000 1.029 215 Y CA -0.329 57.732 58.100 -0.064 0.000 1.239 215 Y CB 0.552 38.961 38.460 -0.086 0.000 1.170 215 Y HN 0.441 nan 8.280 nan 0.000 0.515 216 D N 6.859 126.934 120.400 -0.541 0.000 2.441 216 D HA 0.067 4.676 4.640 -0.051 0.000 0.221 216 D C 1.161 177.005 176.300 -0.761 0.000 1.156 216 D CA -0.271 53.471 54.000 -0.431 0.000 0.896 216 D CB 0.541 41.244 40.800 -0.162 0.000 1.028 216 D HN 0.879 nan 8.370 nan 0.000 0.509 217 R N 3.068 123.256 120.500 -0.519 0.000 2.139 217 R HA -0.172 4.137 4.340 -0.051 0.000 0.243 217 R C 1.556 177.739 176.300 -0.195 0.000 1.145 217 R CA 1.255 57.173 56.100 -0.302 0.000 0.976 217 R CB -0.163 30.144 30.300 0.012 0.000 0.866 217 R HN 0.389 nan 8.270 nan 0.000 0.449 218 E N 0.545 120.647 120.200 -0.163 0.000 2.072 218 E HA -0.138 4.181 4.350 -0.051 0.000 0.190 218 E C 1.524 178.062 176.600 -0.103 0.000 0.982 218 E CA 1.836 58.177 56.400 -0.097 0.000 0.803 218 E CB 0.141 29.799 29.700 -0.069 0.000 0.755 218 E HN 0.626 nan 8.360 nan 0.000 0.453 219 T N -3.948 110.520 114.554 -0.144 0.000 3.037 219 T HA 0.240 4.559 4.350 -0.051 0.000 0.251 219 T C 1.450 176.064 174.700 -0.143 0.000 1.079 219 T CA 0.775 62.806 62.100 -0.115 0.000 1.067 219 T CB 0.660 69.476 68.868 -0.087 0.000 0.948 219 T HN 0.298 nan 8.240 nan 0.000 0.496 220 G N 1.099 109.737 108.800 -0.270 0.000 2.184 220 G HA2 -0.247 3.682 3.960 -0.051 0.000 0.264 220 G HA3 -0.247 3.682 3.960 -0.051 0.000 0.264 220 G C -0.144 174.657 174.900 -0.166 0.000 0.975 220 G CA 0.275 45.254 45.100 -0.202 0.000 0.642 220 G HN 0.671 nan 8.290 nan 0.000 0.536 221 E N -0.445 119.606 120.200 -0.248 0.000 2.373 221 E HA 0.572 4.891 4.350 -0.051 0.000 0.263 221 E C 0.232 176.647 176.600 -0.309 0.000 1.073 221 E CA -0.276 55.975 56.400 -0.248 0.000 0.894 221 E CB 0.767 30.279 29.700 -0.313 0.000 1.008 221 E HN 0.350 nan 8.360 nan 0.000 0.420 222 I N 2.994 123.380 120.570 -0.307 0.000 2.466 222 I HA 0.223 4.362 4.170 -0.051 0.000 0.289 222 I C -0.209 175.610 176.117 -0.497 0.000 1.026 222 I CA -0.623 60.496 61.300 -0.302 0.000 1.078 222 I CB 1.181 39.081 38.000 -0.166 0.000 1.249 222 I HN 0.394 nan 8.210 nan 0.000 0.429 223 H N 5.480 124.400 119.070 -0.250 0.000 2.525 223 H HA 0.500 5.024 4.556 -0.052 0.000 0.340 223 H C -1.439 173.676 175.328 -0.355 0.000 1.168 223 H CA -0.477 55.466 56.048 -0.174 0.000 1.247 223 H CB 2.016 31.737 29.762 -0.068 0.000 1.568 223 H HN 0.388 nan 8.280 nan 0.000 0.536 224 Y N -1.561 118.835 120.300 0.160 0.000 2.442 224 Y HA 0.334 4.853 4.550 -0.053 0.000 0.344 224 Y C 1.062 177.015 175.900 0.089 0.000 0.976 224 Y CA -0.151 58.012 58.100 0.106 0.000 1.040 224 Y CB 2.128 40.631 38.460 0.072 0.000 1.228 224 Y HN 0.994 nan 8.280 nan 0.000 0.451 225 G N 2.105 111.033 108.800 0.213 0.000 2.175 225 G HA2 -0.308 3.622 3.960 -0.051 0.000 0.265 225 G HA3 -0.308 3.622 3.960 -0.051 0.000 0.265 225 G C 0.059 175.006 174.900 0.078 0.000 0.979 225 G CA 0.698 45.874 45.100 0.127 0.000 0.663 225 G HN 0.661 nan 8.290 nan 0.000 0.533 226 R N -0.903 119.642 120.500 0.074 0.000 2.536 226 R HA 0.492 4.801 4.340 -0.051 0.000 0.269 226 R C -1.509 174.770 176.300 -0.036 0.000 1.113 226 R CA -0.638 55.475 56.100 0.022 0.000 0.948 226 R CB 1.630 31.952 30.300 0.038 0.000 1.237 226 R HN 0.197 nan 8.270 nan 0.000 0.441 227 V N 5.955 125.835 119.914 -0.056 0.000 2.311 227 V HA 0.345 4.434 4.120 -0.051 0.000 0.275 227 V C -2.094 173.935 176.094 -0.109 0.000 1.022 227 V CA -2.043 60.200 62.300 -0.094 0.000 0.830 227 V CB 1.279 33.072 31.823 -0.050 0.000 1.012 227 V HN 0.708 nan 8.190 nan 0.000 0.452 228 P HA 0.074 nan 4.420 nan 0.000 0.265 228 P C 0.111 177.367 177.300 -0.074 0.000 1.187 228 P CA 0.177 63.191 63.100 -0.143 0.000 0.766 228 P CB 0.476 32.047 31.700 -0.215 0.000 0.820 229 A N 3.425 126.225 122.820 -0.034 0.000 2.587 229 A HA 0.329 4.618 4.320 -0.051 0.000 0.235 229 A C 1.629 179.205 177.584 -0.014 0.000 1.044 229 A CA 0.872 52.904 52.037 -0.008 0.000 0.754 229 A CB -1.438 17.567 19.000 0.007 0.000 0.968 229 A HN 0.938 nan 8.150 nan 0.000 0.509 230 G N 1.835 110.635 108.800 -0.001 0.000 2.155 230 G HA2 -0.218 3.711 3.960 -0.051 0.000 0.257 230 G HA3 -0.218 3.711 3.960 -0.051 0.000 0.257 230 G C 0.476 175.369 174.900 -0.011 0.000 0.983 230 G CA 0.519 45.618 45.100 -0.002 0.000 0.676 230 G HN 1.282 nan 8.290 nan 0.000 0.528 231 S N -0.970 114.717 115.700 -0.021 0.000 2.585 231 S HA 0.508 4.948 4.470 -0.051 0.000 0.273 231 S C 0.409 175.004 174.600 -0.008 0.000 1.339 231 S CA -0.129 58.054 58.200 -0.028 0.000 1.028 231 S CB 2.171 65.340 63.200 -0.051 0.000 0.906 231 S HN 0.721 nan 8.310 nan 0.000 0.528 232 V N 3.524 123.432 119.914 -0.011 0.000 2.326 232 V HA 0.371 4.460 4.120 -0.051 0.000 0.281 232 V C -0.452 175.641 176.094 -0.003 0.000 1.015 232 V CA -0.564 61.735 62.300 -0.001 0.000 0.823 232 V CB 1.077 32.894 31.823 -0.009 0.000 1.009 232 V HN 0.653 nan 8.190 nan 0.000 0.436 233 V N 5.913 125.831 119.914 0.007 0.000 2.513 233 V HA 0.767 4.856 4.120 -0.051 0.000 0.299 233 V C -0.033 176.062 176.094 0.003 0.000 1.035 233 V CA -0.561 61.740 62.300 0.001 0.000 0.889 233 V CB 1.950 33.773 31.823 -0.000 0.000 0.988 233 V HN 0.732 nan 8.190 nan 0.000 0.440 234 V N 1.302 121.210 119.914 -0.009 0.000 3.141 234 V HA 0.760 4.849 4.120 -0.051 0.000 0.312 234 V C -0.122 175.945 176.094 -0.045 0.000 1.157 234 V CA -0.594 61.697 62.300 -0.014 0.000 1.041 234 V CB 2.210 34.028 31.823 -0.008 0.000 1.071 234 V HN 0.688 nan 8.190 nan 0.000 0.441 235 S N 0.426 116.101 115.700 -0.042 0.000 2.580 235 S HA 0.844 5.283 4.470 -0.051 0.000 0.274 235 S C 0.300 174.814 174.600 -0.143 0.000 1.329 235 S CA 0.450 58.587 58.200 -0.104 0.000 1.036 235 S CB 0.965 64.202 63.200 0.061 0.000 0.919 235 S HN 1.568 nan 8.310 nan 0.000 0.515 236 G N 1.748 110.365 108.800 -0.304 0.000 2.731 236 G HA2 0.535 4.464 3.960 -0.051 0.000 0.309 236 G HA3 0.535 4.464 3.960 -0.051 0.000 0.309 236 G C -1.661 173.081 174.900 -0.263 0.000 1.273 236 G CA -0.653 44.325 45.100 -0.203 0.000 0.798 236 G HN 0.617 nan 8.290 nan 0.000 0.509 237 N N -1.082 117.512 118.700 -0.178 0.000 2.484 237 N HA 0.506 5.215 4.740 -0.051 0.000 0.269 237 N C -1.674 173.732 175.510 -0.173 0.000 1.237 237 N CA -0.587 52.378 53.050 -0.140 0.000 0.838 237 N CB 2.712 41.166 38.487 -0.054 0.000 1.593 237 N HN 0.257 nan 8.380 nan 0.000 0.485 238 L N 2.407 123.531 121.223 -0.165 0.000 2.341 238 L HA 0.556 4.865 4.340 -0.051 0.000 0.278 238 L C -2.257 174.507 176.870 -0.176 0.000 1.005 238 L CA -1.742 52.968 54.840 -0.217 0.000 0.818 238 L CB 2.153 44.064 42.059 -0.246 0.000 1.259 238 L HN 0.318 nan 8.230 nan 0.000 0.418 239 P HA 0.132 nan 4.420 nan 0.000 0.276 239 P C -0.601 176.539 177.300 -0.268 0.000 1.244 239 P CA -0.468 62.502 63.100 -0.216 0.000 0.801 239 P CB 1.180 32.778 31.700 -0.170 0.000 1.006 240 S N -0.193 115.250 115.700 -0.428 0.000 2.603 240 S HA 0.382 4.821 4.470 -0.051 0.000 0.268 240 S C 1.707 176.161 174.600 -0.243 0.000 1.317 240 S CA 0.107 58.033 58.200 -0.457 0.000 1.012 240 S CB 0.368 63.012 63.200 -0.928 0.000 0.926 240 S HN 0.555 nan 8.310 nan 0.000 0.539 241 K N 1.613 121.924 120.400 -0.150 0.000 2.052 241 K HA -0.256 4.033 4.320 -0.051 0.000 0.215 241 K C 1.542 178.097 176.600 -0.074 0.000 1.053 241 K CA 2.535 58.772 56.287 -0.083 0.000 0.934 241 K CB -2.048 30.427 32.500 -0.042 0.000 0.717 241 K HN 0.966 nan 8.250 nan 0.000 0.450 242 D N -2.408 117.950 120.400 -0.069 0.000 2.097 242 D HA 0.100 4.709 4.640 -0.051 0.000 0.197 242 D C 1.476 177.740 176.300 -0.059 0.000 0.984 242 D CA 1.658 55.633 54.000 -0.042 0.000 0.826 242 D CB -0.619 40.178 40.800 -0.004 0.000 0.973 242 D HN 1.139 nan 8.370 nan 0.000 0.460 243 G N -0.314 108.421 108.800 -0.108 0.000 2.143 243 G HA2 -0.258 3.672 3.960 -0.051 0.000 0.175 243 G HA3 -0.258 3.672 3.960 -0.051 0.000 0.175 243 G C 0.920 175.780 174.900 -0.066 0.000 1.004 243 G CA 0.837 45.875 45.100 -0.103 0.000 0.671 243 G HN 0.664 nan 8.290 nan 0.000 0.512 244 S N -0.675 115.002 115.700 -0.038 0.000 2.496 244 S HA 0.497 4.936 4.470 -0.051 0.000 0.224 244 S C 0.691 175.406 174.600 0.193 0.000 0.996 244 S CA 1.444 59.699 58.200 0.091 0.000 0.927 244 S CB -0.154 63.144 63.200 0.164 0.000 0.774 244 S HN 2.013 nan 8.310 nan 0.000 0.524 245 Y N -0.729 119.570 120.300 -0.002 0.000 2.741 245 Y HA 0.700 5.219 4.550 -0.052 0.000 0.339 245 Y C -0.984 174.915 175.900 -0.003 0.000 1.226 245 Y CA -1.025 57.075 58.100 0.001 0.000 1.072 245 Y CB 0.576 39.039 38.460 0.005 0.000 1.331 245 Y HN 0.143 nan 8.280 nan 0.000 0.453 246 S N 1.524 117.254 115.700 0.050 0.000 2.595 246 S HA 0.892 5.331 4.470 -0.051 0.000 0.281 246 S C -1.799 172.880 174.600 0.131 0.000 1.117 246 S CA -0.851 57.327 58.200 -0.036 0.000 0.873 246 S CB 1.942 65.110 63.200 -0.052 0.000 1.108 246 S HN 0.873 nan 8.310 nan 0.000 0.477 247 L N 1.951 123.221 121.223 0.079 0.000 2.354 247 L HA 0.523 4.833 4.340 -0.051 0.000 0.269 247 L C -0.591 176.352 176.870 0.122 0.000 1.005 247 L CA -1.163 53.766 54.840 0.148 0.000 0.819 247 L CB 1.610 43.771 42.059 0.170 0.000 1.311 247 L HN 0.880 nan 8.230 nan 0.000 0.423 248 Y N 2.362 122.700 120.300 0.063 0.000 2.788 248 Y HA 0.160 4.682 4.550 -0.047 0.000 0.341 248 Y C 0.279 176.212 175.900 0.054 0.000 1.258 248 Y CA 0.291 58.430 58.100 0.066 0.000 1.503 248 Y CB 0.610 39.129 38.460 0.098 0.000 1.325 248 Y HN 0.798 nan 8.280 nan 0.000 0.614 249 C N 3.161 122.043 119.300 -0.697 0.000 3.275 249 C HA 0.890 5.319 4.460 -0.051 0.000 0.340 249 C C -0.998 173.603 174.990 -0.648 0.000 1.366 249 C CA -0.681 58.077 59.018 -0.434 0.000 1.227 249 C CB 0.657 28.284 27.740 -0.189 0.000 1.512 249 C HN 1.238 nan 8.230 nan 0.000 0.461 250 A N 0.921 123.599 122.820 -0.238 0.000 2.337 250 A HA 0.852 5.141 4.320 -0.051 0.000 0.329 250 A C -0.802 176.755 177.584 -0.045 0.000 1.146 250 A CA -0.489 51.462 52.037 -0.143 0.000 0.800 250 A CB 1.083 20.078 19.000 -0.009 0.000 1.220 250 A HN 1.710 nan 8.150 nan 0.000 0.472 251 V N 3.198 123.097 119.914 -0.026 0.000 2.540 251 V HA 0.337 4.427 4.120 -0.051 0.000 0.302 251 V C -0.325 175.779 176.094 0.017 0.000 1.035 251 V CA -0.242 62.087 62.300 0.048 0.000 0.873 251 V CB 1.569 33.434 31.823 0.069 0.000 0.992 251 V HN 0.759 nan 8.190 nan 0.000 0.428 252 I N 5.026 125.599 120.570 0.005 0.000 2.308 252 I HA 0.120 4.260 4.170 -0.051 0.000 0.293 252 I C 1.145 177.248 176.117 -0.023 0.000 1.078 252 I CA -0.052 61.235 61.300 -0.021 0.000 1.292 252 I CB 1.484 39.460 38.000 -0.041 0.000 1.423 252 I HN 0.660 nan 8.210 nan 0.000 0.493 253 V N 2.121 122.027 119.914 -0.013 0.000 3.506 253 V HA 0.374 4.464 4.120 -0.051 0.000 0.263 253 V C 0.682 176.766 176.094 -0.018 0.000 1.203 253 V CA 0.944 63.238 62.300 -0.011 0.000 1.133 253 V CB -1.177 30.645 31.823 -0.002 0.000 0.802 253 V HN 0.703 nan 8.190 nan 0.000 0.459 254 K N -0.137 120.250 120.400 -0.021 0.000 2.660 254 K HA 0.755 5.044 4.320 -0.051 0.000 0.285 254 K C -1.319 175.267 176.600 -0.023 0.000 0.997 254 K CA -0.694 55.580 56.287 -0.022 0.000 0.861 254 K CB 1.032 33.522 32.500 -0.018 0.000 1.469 254 K HN 0.278 nan 8.250 nan 0.000 0.395 255 K N 1.083 121.470 120.400 -0.022 0.000 2.502 255 K HA 0.637 4.927 4.320 -0.051 0.000 0.254 255 K C -0.257 176.334 176.600 -0.015 0.000 0.947 255 K CA -0.725 55.549 56.287 -0.021 0.000 0.834 255 K CB 1.877 34.363 32.500 -0.024 0.000 1.112 255 K HN 0.450 nan 8.250 nan 0.000 0.427 256 V N 0.000 119.907 119.914 -0.012 0.000 2.409 256 V HA 0.000 4.089 4.120 -0.051 0.000 0.244 256 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 256 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 256 V HN 0.000 nan 8.190 nan 0.000 0.556