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 1i80_1_C DATA FIRST_RESID 7 DATA SEQUENCE DPDELARRAA QVIADRTGIG EHDVAVVLGS GWLPAVAALG SPTTVLPQAE DATA SEQUENCE LPGFVPPTAA GHAGELLSVP IGAHRVLVLA GRIHAYEGHD LRYVVHPVRA DATA SEQUENCE ARAAGAQIMV LTNAAGGLRA DLQVGQPVLI SDHLNLTARS PLVGGEFVDL DATA SEQUENCE TDAYSPRLRE LARQSDPQLA EGVYAGLPGP HYETPAEIRM LQTLGADLVG DATA SEQUENCE MSTVHETIAA RAAGAEVLGV SLVTNLAAGI TGEPLSHAEV LAAGAASATR DATA SEQUENCE MGALLADVIA RF 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.263 176.300 -0.061 0.000 2.045 7 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 7 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 8 P HA -0.055 nan 4.420 nan 0.000 0.216 8 P C 0.941 178.227 177.300 -0.023 0.000 1.150 8 P CA 0.722 63.783 63.100 -0.066 0.000 0.837 8 P CB 0.472 32.126 31.700 -0.076 0.000 0.786 9 D N -0.496 119.888 120.400 -0.027 0.000 2.084 9 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 9 D C 1.874 178.171 176.300 -0.004 0.000 0.990 9 D CA 1.041 55.031 54.000 -0.018 0.000 0.826 9 D CB -0.445 40.343 40.800 -0.020 0.000 0.971 9 D HN 0.228 nan 8.370 nan 0.000 0.453 10 E N 0.684 120.881 120.200 -0.006 0.000 2.150 10 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 10 E C 2.179 178.790 176.600 0.019 0.000 0.985 10 E CA 0.277 56.679 56.400 0.003 0.000 0.814 10 E CB -0.086 29.611 29.700 -0.005 0.000 0.752 10 E HN 0.138 nan 8.360 nan 0.000 0.466 11 L N 0.666 121.901 121.223 0.021 0.000 2.109 11 L HA 0.005 4.345 4.340 -0.001 0.000 0.207 11 L C 2.248 179.221 176.870 0.172 0.000 1.086 11 L CA 1.921 56.793 54.840 0.054 0.000 0.760 11 L CB -0.750 41.292 42.059 -0.028 0.000 0.910 11 L HN 0.073 nan 8.230 nan 0.000 0.437 12 A N -0.746 122.161 122.820 0.144 0.000 1.969 12 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 12 A C 2.494 180.100 177.584 0.036 0.000 1.169 12 A CA 1.432 53.502 52.037 0.056 0.000 0.635 12 A CB -0.519 18.439 19.000 -0.070 0.000 0.810 12 A HN 0.439 nan 8.150 nan 0.000 0.445 13 R N -0.462 120.058 120.500 0.034 0.000 2.073 13 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 13 R C 2.434 178.761 176.300 0.045 0.000 1.134 13 R CA 1.697 57.813 56.100 0.028 0.000 0.952 13 R CB -0.205 30.106 30.300 0.019 0.000 0.850 13 R HN 0.508 nan 8.270 nan 0.000 0.433 14 R N -0.448 120.088 120.500 0.060 0.000 2.096 14 R HA -0.071 4.269 4.340 -0.001 0.000 0.235 14 R C 2.290 178.646 176.300 0.093 0.000 1.127 14 R CA 1.299 57.439 56.100 0.066 0.000 0.968 14 R CB -0.281 30.058 30.300 0.064 0.000 0.861 14 R HN 0.242 nan 8.270 nan 0.000 0.440 15 A N 1.283 124.191 122.820 0.145 0.000 1.877 15 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 15 A C 2.384 180.037 177.584 0.115 0.000 1.186 15 A CA 1.688 53.847 52.037 0.204 0.000 0.620 15 A CB -0.727 18.495 19.000 0.369 0.000 0.822 15 A HN 0.393 nan 8.150 nan 0.000 0.443 16 A N -0.964 121.900 122.820 0.072 0.000 1.940 16 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 16 A C 2.154 179.763 177.584 0.042 0.000 1.176 16 A CA 2.248 54.310 52.037 0.041 0.000 0.631 16 A CB -0.526 18.489 19.000 0.026 0.000 0.814 16 A HN 0.559 nan 8.150 nan 0.000 0.446 17 Q N -0.084 119.742 119.800 0.044 0.000 2.050 17 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 17 Q C 1.875 177.896 176.000 0.034 0.000 0.980 17 Q CA 2.203 58.029 55.803 0.037 0.000 0.840 17 Q CB -0.620 28.139 28.738 0.034 0.000 0.898 17 Q HN 0.343 nan 8.270 nan 0.000 0.424 18 V N 0.475 120.411 119.914 0.036 0.000 2.343 18 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 18 V C 2.248 178.347 176.094 0.008 0.000 1.051 18 V CA 1.810 64.124 62.300 0.023 0.000 1.036 18 V CB -0.564 31.276 31.823 0.027 0.000 0.654 18 V HN 0.388 nan 8.190 nan 0.000 0.451 19 I N 0.360 120.932 120.570 0.003 0.000 2.226 19 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 19 I C 2.686 178.821 176.117 0.031 0.000 1.100 19 I CA 1.425 62.712 61.300 -0.021 0.000 1.374 19 I CB -0.607 37.352 38.000 -0.067 0.000 1.057 19 I HN 0.290 nan 8.210 nan 0.000 0.413 20 A N 0.748 123.600 122.820 0.054 0.000 1.865 20 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 20 A C 1.968 179.584 177.584 0.054 0.000 1.191 20 A CA 2.130 54.214 52.037 0.079 0.000 0.623 20 A CB -0.647 18.392 19.000 0.065 0.000 0.826 20 A HN 0.371 nan 8.150 nan 0.000 0.444 21 D N -0.748 119.673 120.400 0.035 0.000 2.178 21 D HA -0.092 4.548 4.640 -0.001 0.000 0.202 21 D C 1.952 178.264 176.300 0.021 0.000 0.974 21 D CA 0.759 54.774 54.000 0.025 0.000 0.841 21 D CB -0.258 40.554 40.800 0.019 0.000 0.953 21 D HN 0.302 nan 8.370 nan 0.000 0.478 22 R N 0.149 120.660 120.500 0.018 0.000 2.246 22 R HA 0.032 4.372 4.340 -0.001 0.000 0.199 22 R C 1.920 178.233 176.300 0.021 0.000 0.984 22 R CA 0.831 56.938 56.100 0.010 0.000 1.015 22 R CB -0.010 30.285 30.300 -0.008 0.000 0.930 22 R HN 0.313 nan 8.270 nan 0.000 0.475 23 T N -4.727 109.854 114.554 0.044 0.000 2.990 23 T HA 0.198 4.548 4.350 -0.001 0.000 0.249 23 T C 1.433 176.166 174.700 0.055 0.000 1.039 23 T CA 0.731 62.871 62.100 0.068 0.000 1.036 23 T CB 0.786 69.743 68.868 0.148 0.000 0.994 23 T HN 0.271 nan 8.240 nan 0.000 0.489 24 G N 1.775 110.603 108.800 0.046 0.000 2.205 24 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.261 24 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.261 24 G C 0.002 174.915 174.900 0.023 0.000 0.980 24 G CA 0.088 45.205 45.100 0.028 0.000 0.632 24 G HN 0.570 nan 8.290 nan 0.000 0.533 25 I N 2.283 122.877 120.570 0.040 0.000 2.312 25 I HA 0.380 4.550 4.170 -0.001 0.000 0.291 25 I C 1.975 178.108 176.117 0.027 0.000 1.031 25 I CA 0.162 61.457 61.300 -0.009 0.000 1.293 25 I CB 0.196 38.118 38.000 -0.129 0.000 1.403 25 I HN 0.084 nan 8.210 nan 0.000 0.484 26 G N 6.348 115.150 108.800 0.003 0.000 2.469 26 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.219 26 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.219 26 G C 0.408 175.339 174.900 0.051 0.000 1.150 26 G CA 0.745 45.859 45.100 0.023 0.000 0.763 26 G HN 0.790 nan 8.290 nan 0.000 0.561 27 E N -2.001 118.220 120.200 0.035 0.000 2.388 27 E HA 0.432 4.781 4.350 -0.001 0.000 0.281 27 E C -1.764 174.857 176.600 0.036 0.000 1.046 27 E CA -0.949 55.514 56.400 0.104 0.000 0.825 27 E CB 0.834 30.574 29.700 0.067 0.000 1.243 27 E HN 0.198 nan 8.360 nan 0.000 0.438 28 H N -0.017 119.068 119.070 0.024 0.000 2.544 28 H HA 0.358 4.913 4.556 -0.001 0.000 0.342 28 H C -0.247 175.100 175.328 0.033 0.000 1.185 28 H CA -0.495 55.572 56.048 0.032 0.000 1.264 28 H CB 1.252 31.029 29.762 0.026 0.000 1.607 28 H HN 0.546 nan 8.280 nan 0.000 0.550 29 D N 0.047 120.533 120.400 0.144 0.000 2.454 29 D HA 0.129 4.768 4.640 -0.001 0.000 0.219 29 D C -0.309 176.004 176.300 0.022 0.000 1.081 29 D CA 0.541 54.593 54.000 0.086 0.000 0.867 29 D CB 1.310 42.200 40.800 0.150 0.000 1.054 29 D HN 0.062 nan 8.370 nan 0.000 0.500 30 V N 0.535 120.475 119.914 0.043 0.000 3.049 30 V HA 0.732 4.851 4.120 -0.001 0.000 0.309 30 V C -1.005 175.116 176.094 0.045 0.000 1.148 30 V CA -1.118 61.189 62.300 0.013 0.000 0.990 30 V CB 2.259 34.070 31.823 -0.021 0.000 1.039 30 V HN 0.131 nan 8.190 nan 0.000 0.430 31 A N 2.200 125.033 122.820 0.022 0.000 2.414 31 A HA 0.955 5.274 4.320 -0.001 0.000 0.306 31 A C -1.379 176.209 177.584 0.006 0.000 1.054 31 A CA -0.630 51.414 52.037 0.012 0.000 0.724 31 A CB 2.070 21.063 19.000 -0.012 0.000 1.267 31 A HN 0.826 nan 8.150 nan 0.000 0.418 32 V N 1.868 121.783 119.914 0.001 0.000 2.531 32 V HA 0.465 4.584 4.120 -0.001 0.000 0.301 32 V C -0.610 175.467 176.094 -0.028 0.000 1.034 32 V CA -0.587 61.701 62.300 -0.019 0.000 0.865 32 V CB 1.734 33.553 31.823 -0.008 0.000 0.995 32 V HN 0.669 nan 8.190 nan 0.000 0.424 33 V N 6.257 126.134 119.914 -0.062 0.000 2.328 33 V HA 0.421 4.540 4.120 -0.001 0.000 0.278 33 V C -0.131 175.916 176.094 -0.079 0.000 1.021 33 V CA -0.390 61.877 62.300 -0.054 0.000 0.838 33 V CB 1.401 33.185 31.823 -0.064 0.000 0.999 33 V HN 0.647 nan 8.190 nan 0.000 0.447 34 L N 5.483 126.700 121.223 -0.010 0.000 2.259 34 L HA 0.581 4.921 4.340 -0.001 0.000 0.288 34 L C 1.100 178.029 176.870 0.099 0.000 1.051 34 L CA 0.086 54.956 54.840 0.051 0.000 0.824 34 L CB 0.851 42.987 42.059 0.128 0.000 1.206 34 L HN 0.755 nan 8.230 nan 0.000 0.429 35 G N 1.850 110.714 108.800 0.106 0.000 2.574 35 G HA2 0.280 4.239 3.960 -0.001 0.000 0.248 35 G HA3 0.280 4.239 3.960 -0.001 0.000 0.248 35 G C -0.242 174.838 174.900 0.300 0.000 1.422 35 G CA -0.497 44.714 45.100 0.185 0.000 1.051 35 G HN 0.490 nan 8.290 nan 0.000 0.560 36 S N -0.835 115.048 115.700 0.306 0.000 2.549 36 S HA 0.413 4.882 4.470 -0.001 0.000 0.283 36 S C 1.287 176.069 174.600 0.303 0.000 1.320 36 S CA 0.888 59.249 58.200 0.269 0.000 1.058 36 S CB 0.845 64.182 63.200 0.228 0.000 0.882 36 S HN 1.927 nan 8.310 nan 0.000 0.498 37 G N 1.782 110.691 108.800 0.182 0.000 2.176 37 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.253 37 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.253 37 G C 0.226 175.017 174.900 -0.183 0.000 0.979 37 G CA 0.271 45.384 45.100 0.022 0.000 0.641 37 G HN 0.745 nan 8.290 nan 0.000 0.530 38 W N -0.604 120.728 121.300 0.053 0.000 2.592 38 W HA 0.532 5.191 4.660 -0.001 0.000 0.306 38 W C 2.028 178.569 176.519 0.036 0.000 0.991 38 W CA 0.131 57.500 57.345 0.040 0.000 1.430 38 W CB -0.317 29.166 29.460 0.038 0.000 1.017 38 W HN 0.177 nan 8.180 nan 0.000 0.557 39 L N 2.685 124.040 121.223 0.221 0.000 2.042 39 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 39 L C -0.293 176.632 176.870 0.092 0.000 1.076 39 L CA 1.554 56.480 54.840 0.144 0.000 0.749 39 L CB -1.110 41.020 42.059 0.117 0.000 0.893 39 L HN -0.227 nan 8.230 nan 0.000 0.432 40 P HA -0.073 nan 4.420 nan 0.000 0.239 40 P C 0.628 177.943 177.300 0.026 0.000 1.184 40 P CA 1.153 64.269 63.100 0.026 0.000 0.760 40 P CB 0.048 31.747 31.700 -0.002 0.000 0.884 41 A N -0.484 122.369 122.820 0.055 0.000 2.275 41 A HA 0.153 4.473 4.320 -0.001 0.000 0.212 41 A C 2.059 179.693 177.584 0.084 0.000 1.201 41 A CA 0.075 52.150 52.037 0.064 0.000 0.843 41 A CB -0.881 18.178 19.000 0.098 0.000 0.873 41 A HN -0.020 nan 8.150 nan 0.000 0.492 42 V N 0.400 120.362 119.914 0.080 0.000 2.231 42 V HA -0.360 3.760 4.120 -0.001 0.000 0.248 42 V C 3.072 179.195 176.094 0.048 0.000 1.054 42 V CA 2.300 64.641 62.300 0.067 0.000 1.015 42 V CB -1.329 30.527 31.823 0.054 0.000 0.638 42 V HN 0.594 nan 8.190 nan 0.000 0.444 43 A N -0.082 122.759 122.820 0.035 0.000 1.986 43 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 43 A C 2.323 179.922 177.584 0.026 0.000 1.171 43 A CA 2.265 54.317 52.037 0.026 0.000 0.640 43 A CB -0.765 18.246 19.000 0.018 0.000 0.811 43 A HN 0.680 nan 8.150 nan 0.000 0.451 44 A N -0.612 122.226 122.820 0.031 0.000 2.119 44 A HA 0.140 4.460 4.320 -0.001 0.000 0.217 44 A C 1.975 179.578 177.584 0.033 0.000 1.153 44 A CA 1.044 53.097 52.037 0.028 0.000 0.692 44 A CB -0.468 18.549 19.000 0.029 0.000 0.799 44 A HN 0.492 nan 8.150 nan 0.000 0.458 45 L N -1.303 119.945 121.223 0.042 0.000 2.275 45 L HA 0.168 4.508 4.340 -0.001 0.000 0.215 45 L C 1.243 178.130 176.870 0.029 0.000 1.119 45 L CA 0.676 55.540 54.840 0.039 0.000 0.790 45 L CB -0.591 41.496 42.059 0.048 0.000 0.919 45 L HN 0.577 nan 8.230 nan 0.000 0.443 46 G N -0.929 107.886 108.800 0.026 0.000 2.317 46 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.445 46 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.445 46 G C -0.711 174.202 174.900 0.022 0.000 1.486 46 G CA -0.405 44.708 45.100 0.021 0.000 0.991 46 G HN 0.035 nan 8.290 nan 0.000 0.660 47 S N 0.952 116.663 115.700 0.017 0.000 2.531 47 S HA 0.628 5.097 4.470 -0.001 0.000 0.279 47 S C -2.127 172.485 174.600 0.020 0.000 1.305 47 S CA -0.850 57.360 58.200 0.016 0.000 1.058 47 S CB 1.249 64.456 63.200 0.012 0.000 0.899 47 S HN 0.527 nan 8.310 nan 0.000 0.493 48 P HA 0.227 nan 4.420 nan 0.000 0.272 48 P C 1.002 178.316 177.300 0.023 0.000 1.223 48 P CA -0.529 62.586 63.100 0.025 0.000 0.784 48 P CB 0.666 32.379 31.700 0.021 0.000 0.923 49 T N -2.604 111.968 114.554 0.029 0.000 3.040 49 T HA 0.126 4.476 4.350 -0.001 0.000 0.252 49 T C 0.417 175.132 174.700 0.025 0.000 1.064 49 T CA 0.564 62.679 62.100 0.025 0.000 1.110 49 T CB -0.215 68.668 68.868 0.026 0.000 0.921 49 T HN 0.356 nan 8.240 nan 0.000 0.480 50 T N 1.377 115.949 114.554 0.030 0.000 2.993 50 T HA 0.615 4.965 4.350 -0.001 0.000 0.312 50 T C -1.530 173.175 174.700 0.009 0.000 1.115 50 T CA -0.605 61.507 62.100 0.021 0.000 1.027 50 T CB 2.441 71.327 68.868 0.032 0.000 1.116 50 T HN 0.038 nan 8.240 nan 0.000 0.464 51 V N 4.642 124.554 119.914 -0.004 0.000 2.447 51 V HA 0.589 4.709 4.120 -0.001 0.000 0.292 51 V C -1.180 174.897 176.094 -0.028 0.000 1.021 51 V CA -0.930 61.361 62.300 -0.016 0.000 0.850 51 V CB 0.926 32.743 31.823 -0.010 0.000 1.005 51 V HN 0.735 nan 8.190 nan 0.000 0.426 52 L N 3.803 124.995 121.223 -0.052 0.000 2.386 52 L HA 0.854 5.194 4.340 -0.001 0.000 0.271 52 L C -2.934 173.880 176.870 -0.092 0.000 0.993 52 L CA -2.407 52.394 54.840 -0.066 0.000 0.819 52 L CB 1.098 43.111 42.059 -0.078 0.000 1.294 52 L HN 0.208 nan 8.230 nan 0.000 0.414 53 P HA 0.177 nan 4.420 nan 0.000 0.267 53 P C 0.101 177.327 177.300 -0.123 0.000 1.205 53 P CA -0.090 62.973 63.100 -0.062 0.000 0.765 53 P CB 0.656 32.362 31.700 0.009 0.000 0.828 54 Q N 2.807 122.523 119.800 -0.140 0.000 2.181 54 Q HA -0.197 4.142 4.340 -0.001 0.000 0.205 54 Q C 1.917 177.858 176.000 -0.098 0.000 0.980 54 Q CA 1.808 57.472 55.803 -0.232 0.000 0.862 54 Q CB -0.463 28.243 28.738 -0.054 0.000 0.905 54 Q HN 0.561 nan 8.270 nan 0.000 0.429 55 A N 1.009 123.826 122.820 -0.005 0.000 2.125 55 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 55 A C 1.386 178.977 177.584 0.012 0.000 1.156 55 A CA 1.082 53.140 52.037 0.034 0.000 0.671 55 A CB -0.129 18.910 19.000 0.064 0.000 0.794 55 A HN 0.327 nan 8.150 nan 0.000 0.459 56 E N -0.846 119.337 120.200 -0.027 0.000 2.474 56 E HA 0.236 4.585 4.350 -0.001 0.000 0.195 56 E C -0.599 175.978 176.600 -0.038 0.000 1.039 56 E CA -0.222 56.163 56.400 -0.025 0.000 0.881 56 E CB 0.201 29.883 29.700 -0.030 0.000 0.970 56 E HN 0.518 nan 8.360 nan 0.000 0.486 57 L N 2.109 123.288 121.223 -0.073 0.000 2.307 57 L HA 0.374 4.713 4.340 -0.001 0.000 0.284 57 L C -2.373 174.607 176.870 0.183 0.000 1.023 57 L CA -2.530 52.278 54.840 -0.055 0.000 0.810 57 L CB 1.027 42.820 42.059 -0.443 0.000 1.231 57 L HN -0.293 nan 8.230 nan 0.000 0.423 58 P HA 0.011 nan 4.420 nan 0.000 0.261 58 P C 0.833 178.308 177.300 0.291 0.000 1.183 58 P CA 0.806 64.030 63.100 0.207 0.000 0.761 58 P CB 0.649 32.441 31.700 0.153 0.000 0.785 59 G N 2.054 110.897 108.800 0.072 0.000 2.212 59 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.266 59 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.266 59 G C 0.871 175.593 174.900 -0.298 0.000 0.978 59 G CA 0.029 44.943 45.100 -0.311 0.000 0.632 59 G HN 0.404 nan 8.290 nan 0.000 0.537 60 F N 0.534 120.498 119.950 0.022 0.000 2.163 60 F HA 0.281 4.807 4.527 -0.001 0.000 0.297 60 F C 1.609 177.457 175.800 0.079 0.000 1.094 60 F CA 1.471 59.567 58.000 0.159 0.000 1.290 60 F CB 0.091 39.178 39.000 0.144 0.000 1.017 60 F HN 0.115 nan 8.300 nan 0.000 0.483 61 V N 1.848 121.865 119.914 0.172 0.000 2.495 61 V HA 0.317 4.436 4.120 -0.001 0.000 0.298 61 V C -2.141 173.789 176.094 -0.274 0.000 1.031 61 V CA -2.146 60.102 62.300 -0.087 0.000 0.871 61 V CB 1.390 33.191 31.823 -0.036 0.000 0.988 61 V HN -0.139 nan 8.190 nan 0.000 0.432 62 P HA 0.177 nan 4.420 nan 0.000 0.268 62 P C -2.014 175.102 177.300 -0.307 0.000 1.205 62 P CA -1.040 61.567 63.100 -0.821 0.000 0.771 62 P CB 0.689 31.655 31.700 -1.223 0.000 0.858 63 P HA -0.212 nan 4.420 nan 0.000 0.213 63 P C 1.414 178.683 177.300 -0.051 0.000 1.170 63 P CA 2.086 65.151 63.100 -0.057 0.000 0.898 63 P CB -0.597 31.098 31.700 -0.010 0.000 0.787 64 T N -0.098 114.432 114.554 -0.040 0.000 2.453 64 T HA -0.019 4.330 4.350 -0.001 0.000 0.243 64 T C 1.309 176.005 174.700 -0.007 0.000 1.254 64 T CA 0.773 62.867 62.100 -0.011 0.000 1.327 64 T CB -1.573 67.302 68.868 0.012 0.000 0.885 64 T HN 0.260 nan 8.240 nan 0.000 0.391 65 A N 2.059 124.895 122.820 0.028 0.000 2.540 65 A HA 0.584 4.903 4.320 -0.001 0.000 0.239 65 A C 0.544 178.130 177.584 0.003 0.000 1.061 65 A CA 0.037 52.115 52.037 0.068 0.000 0.758 65 A CB -0.821 18.331 19.000 0.253 0.000 0.991 65 A HN 1.366 nan 8.150 nan 0.000 0.502 66 A N 1.104 123.934 122.820 0.016 0.000 3.136 66 A HA 0.966 5.286 4.320 -0.001 0.000 0.299 66 A C 0.629 178.233 177.584 0.033 0.000 1.197 66 A CA 0.197 52.235 52.037 0.002 0.000 0.640 66 A CB 0.097 19.089 19.000 -0.014 0.000 1.440 66 A HN 2.488 nan 8.150 nan 0.000 0.614 67 G N -1.462 107.359 108.800 0.035 0.000 3.154 67 G HA2 0.268 4.227 3.960 -0.001 0.000 0.114 67 G HA3 0.268 4.227 3.960 -0.001 0.000 0.114 67 G C -0.217 174.747 174.900 0.106 0.000 2.421 67 G CA 0.519 45.655 45.100 0.059 0.000 1.271 67 G HN 1.664 nan 8.290 nan 0.000 0.371 68 H N 0.376 119.456 119.070 0.017 0.000 3.993 68 H HA 0.511 5.066 4.556 -0.001 0.000 0.502 68 H C 0.176 175.516 175.328 0.021 0.000 1.827 68 H CA -0.293 55.764 56.048 0.015 0.000 1.653 68 H CB 0.536 30.309 29.762 0.019 0.000 2.833 68 H HN 0.882 nan 8.280 nan 0.000 0.386 69 A N 2.886 125.792 122.820 0.144 0.000 2.325 69 A HA 0.572 4.892 4.320 -0.001 0.000 0.260 69 A C 1.136 178.694 177.584 -0.044 0.000 1.133 69 A CA 0.410 52.475 52.037 0.047 0.000 0.801 69 A CB -0.002 19.034 19.000 0.060 0.000 1.092 69 A HN 0.696 nan 8.150 nan 0.000 0.504 70 G N -1.436 107.352 108.800 -0.020 0.000 2.624 70 G HA2 0.504 4.463 3.960 -0.001 0.000 0.217 70 G HA3 0.504 4.463 3.960 -0.001 0.000 0.217 70 G C -0.136 174.726 174.900 -0.064 0.000 1.506 70 G CA -0.167 44.904 45.100 -0.048 0.000 1.072 70 G HN 0.790 nan 8.290 nan 0.000 0.568 71 E N -2.027 118.143 120.200 -0.051 0.000 2.404 71 E HA 0.567 4.916 4.350 -0.001 0.000 0.264 71 E C -1.662 174.896 176.600 -0.069 0.000 0.946 71 E CA -0.813 55.545 56.400 -0.070 0.000 0.806 71 E CB 2.441 32.105 29.700 -0.061 0.000 1.334 71 E HN 0.199 nan 8.360 nan 0.000 0.429 72 L N 1.829 122.988 121.223 -0.106 0.000 2.406 72 L HA 0.388 4.727 4.340 -0.001 0.000 0.270 72 L C -2.010 174.813 176.870 -0.079 0.000 0.982 72 L CA -0.508 54.266 54.840 -0.109 0.000 0.843 72 L CB 0.997 42.920 42.059 -0.227 0.000 1.225 72 L HN 0.336 nan 8.230 nan 0.000 0.412 73 L N 3.130 124.330 121.223 -0.039 0.000 2.334 73 L HA 0.652 4.992 4.340 -0.001 0.000 0.275 73 L C 0.342 177.218 176.870 0.010 0.000 1.036 73 L CA -0.141 54.692 54.840 -0.011 0.000 0.807 73 L CB 1.797 43.861 42.059 0.008 0.000 1.231 73 L HN 0.611 nan 8.230 nan 0.000 0.438 74 S N 1.578 117.308 115.700 0.050 0.000 2.498 74 S HA 0.777 5.246 4.470 -0.001 0.000 0.324 74 S C -0.923 173.743 174.600 0.111 0.000 1.071 74 S CA -0.459 57.828 58.200 0.146 0.000 1.113 74 S CB 0.395 63.738 63.200 0.239 0.000 0.976 74 S HN 0.324 nan 8.310 nan 0.000 0.462 75 V N 7.822 127.803 119.914 0.111 0.000 2.588 75 V HA 0.600 4.719 4.120 -0.001 0.000 0.304 75 V C -2.311 173.824 176.094 0.068 0.000 1.042 75 V CA -1.953 60.390 62.300 0.072 0.000 0.877 75 V CB 2.168 34.025 31.823 0.057 0.000 0.996 75 V HN 0.730 nan 8.190 nan 0.000 0.425 76 P HA 0.507 nan 4.420 nan 0.000 0.287 76 P C -1.049 176.272 177.300 0.035 0.000 1.281 76 P CA -0.116 63.002 63.100 0.031 0.000 0.781 76 P CB 1.275 32.980 31.700 0.008 0.000 0.903 77 I N 2.494 123.096 120.570 0.054 0.000 2.512 77 I HA 0.405 4.574 4.170 -0.001 0.000 0.287 77 I C 1.081 177.221 176.117 0.037 0.000 1.069 77 I CA -0.361 60.968 61.300 0.048 0.000 1.056 77 I CB 1.804 39.842 38.000 0.063 0.000 1.229 77 I HN 0.622 nan 8.210 nan 0.000 0.429 78 G N 4.933 113.725 108.800 -0.013 0.000 2.591 78 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.298 78 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.298 78 G C 0.643 175.467 174.900 -0.127 0.000 1.195 78 G CA 0.512 45.569 45.100 -0.073 0.000 0.989 78 G HN 0.959 nan 8.290 nan 0.000 0.551 79 A N -0.219 122.430 122.820 -0.285 0.000 2.387 79 A HA 0.504 4.823 4.320 -0.001 0.000 0.234 79 A C 0.777 178.209 177.584 -0.253 0.000 1.253 79 A CA 0.577 52.461 52.037 -0.254 0.000 0.894 79 A CB -0.127 18.719 19.000 -0.257 0.000 0.963 79 A HN 0.664 nan 8.150 nan 0.000 0.508 80 H N 0.486 119.559 119.070 0.004 0.000 2.488 80 H HA 0.420 4.976 4.556 -0.001 0.000 0.347 80 H C -0.220 175.103 175.328 -0.008 0.000 1.174 80 H CA -0.278 55.776 56.048 0.011 0.000 1.307 80 H CB 0.680 30.469 29.762 0.044 0.000 1.517 80 H HN 0.167 nan 8.280 nan 0.000 0.554 81 R N 1.773 122.342 120.500 0.116 0.000 2.275 81 R HA 0.341 4.680 4.340 -0.001 0.000 0.326 81 R C -0.910 175.478 176.300 0.147 0.000 0.973 81 R CA -0.689 55.407 56.100 -0.006 0.000 0.854 81 R CB 1.212 31.331 30.300 -0.300 0.000 1.156 81 R HN 0.216 nan 8.270 nan 0.000 0.487 82 V N 5.098 125.130 119.914 0.196 0.000 2.427 82 V HA 0.353 4.473 4.120 -0.001 0.000 0.286 82 V C 0.493 176.712 176.094 0.208 0.000 1.034 82 V CA -0.811 61.605 62.300 0.193 0.000 0.893 82 V CB 1.873 33.763 31.823 0.112 0.000 0.982 82 V HN 0.565 nan 8.190 nan 0.000 0.452 83 L N 5.251 126.546 121.223 0.121 0.000 2.260 83 L HA 0.453 4.793 4.340 -0.001 0.000 0.289 83 L C -0.511 176.365 176.870 0.010 0.000 1.057 83 L CA -0.400 54.432 54.840 -0.012 0.000 0.811 83 L CB 1.451 43.434 42.059 -0.125 0.000 1.184 83 L HN 0.416 nan 8.230 nan 0.000 0.429 84 V N 5.739 125.659 119.914 0.011 0.000 2.347 84 V HA 0.296 4.416 4.120 -0.001 0.000 0.280 84 V C 0.085 176.187 176.094 0.014 0.000 1.021 84 V CA -0.454 61.857 62.300 0.018 0.000 0.847 84 V CB 1.602 33.443 31.823 0.030 0.000 0.990 84 V HN 0.503 nan 8.190 nan 0.000 0.444 85 L N 4.846 126.083 121.223 0.023 0.000 2.268 85 L HA 0.621 4.960 4.340 -0.001 0.000 0.289 85 L C 0.669 177.562 176.870 0.038 0.000 1.064 85 L CA 0.059 54.923 54.840 0.039 0.000 0.824 85 L CB 1.155 43.252 42.059 0.065 0.000 1.202 85 L HN 0.756 nan 8.230 nan 0.000 0.433 86 A N 3.749 126.588 122.820 0.032 0.000 2.444 86 A HA 0.702 5.022 4.320 -0.001 0.000 0.332 86 A C 0.508 178.115 177.584 0.038 0.000 1.430 86 A CA 0.085 52.146 52.037 0.039 0.000 0.975 86 A CB 0.054 19.070 19.000 0.027 0.000 1.147 86 A HN 0.843 nan 8.150 nan 0.000 0.524 87 G N 2.605 111.437 108.800 0.054 0.000 3.373 87 G HA2 0.114 4.074 3.960 -0.001 0.000 0.685 87 G HA3 0.114 4.074 3.960 -0.001 0.000 0.685 87 G C -0.553 174.367 174.900 0.033 0.000 1.166 87 G CA -0.409 44.724 45.100 0.055 0.000 1.063 87 G HN 1.411 nan 8.290 nan 0.000 0.481 88 R N 1.059 121.551 120.500 -0.012 0.000 2.720 88 R HA 0.862 5.202 4.340 -0.001 0.000 0.272 88 R C 0.393 176.572 176.300 -0.202 0.000 0.991 88 R CA -1.133 54.899 56.100 -0.113 0.000 1.010 88 R CB 1.304 31.483 30.300 -0.203 0.000 1.141 88 R HN 1.089 nan 8.270 nan 0.000 0.494 89 I N -1.505 118.958 120.570 -0.179 0.000 2.353 89 I HA 0.404 4.574 4.170 -0.001 0.000 0.293 89 I C -0.728 175.239 176.117 -0.249 0.000 0.992 89 I CA -0.698 60.523 61.300 -0.130 0.000 1.268 89 I CB 1.131 39.092 38.000 -0.066 0.000 1.387 89 I HN 0.534 nan 8.210 nan 0.000 0.478 90 H N 3.787 122.762 119.070 -0.159 0.000 2.483 90 H HA 0.650 5.205 4.556 -0.001 0.000 0.338 90 H C 0.973 176.154 175.328 -0.246 0.000 1.152 90 H CA -0.049 55.848 56.048 -0.252 0.000 1.264 90 H CB 1.802 31.248 29.762 -0.527 0.000 1.510 90 H HN 0.805 nan 8.280 nan 0.000 0.530 91 A N 2.052 124.892 122.820 0.034 0.000 2.019 91 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 91 A C 1.648 179.247 177.584 0.025 0.000 1.164 91 A CA 1.546 53.615 52.037 0.052 0.000 0.644 91 A CB -1.056 18.026 19.000 0.137 0.000 0.805 91 A HN 0.868 nan 8.150 nan 0.000 0.449 92 Y N -0.036 120.312 120.300 0.080 0.000 2.483 92 Y HA 0.033 4.582 4.550 -0.001 0.000 0.291 92 Y C 1.430 177.318 175.900 -0.021 0.000 1.143 92 Y CA 1.196 59.306 58.100 0.017 0.000 1.289 92 Y CB -0.834 37.618 38.460 -0.014 0.000 0.983 92 Y HN 0.352 nan 8.280 nan 0.000 0.556 93 E N 0.463 120.538 120.200 -0.209 0.000 2.358 93 E HA 0.167 4.517 4.350 -0.001 0.000 0.195 93 E C 1.876 178.284 176.600 -0.320 0.000 1.010 93 E CA 1.072 57.333 56.400 -0.233 0.000 0.856 93 E CB -0.182 29.282 29.700 -0.393 0.000 0.795 93 E HN 0.685 nan 8.360 nan 0.000 0.504 94 G N 0.253 108.910 108.800 -0.238 0.000 2.179 94 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.220 94 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.220 94 G C -0.265 174.542 174.900 -0.156 0.000 0.990 94 G CA -0.157 44.840 45.100 -0.171 0.000 0.646 94 G HN 0.411 nan 8.290 nan 0.000 0.517 95 H N 0.827 119.890 119.070 -0.012 0.000 2.707 95 H HA 0.415 4.971 4.556 -0.000 0.000 0.359 95 H C 0.578 175.950 175.328 0.073 0.000 1.113 95 H CA 0.175 56.229 56.048 0.011 0.000 1.422 95 H CB 0.784 30.514 29.762 -0.053 0.000 1.443 95 H HN 0.339 nan 8.280 nan 0.000 0.591 96 D N 1.354 121.923 120.400 0.282 0.000 2.419 96 D HA -0.087 4.552 4.640 -0.001 0.000 0.236 96 D C 0.911 177.278 176.300 0.111 0.000 1.165 96 D CA 0.092 54.181 54.000 0.149 0.000 0.882 96 D CB 0.795 41.662 40.800 0.112 0.000 1.201 96 D HN 0.450 nan 8.370 nan 0.000 0.443 97 L N 2.620 123.833 121.223 -0.017 0.000 2.456 97 L HA -0.102 4.237 4.340 -0.001 0.000 0.224 97 L C 2.411 179.235 176.870 -0.077 0.000 1.148 97 L CA 0.646 55.439 54.840 -0.078 0.000 0.825 97 L CB -0.581 41.331 42.059 -0.245 0.000 0.937 97 L HN 0.547 nan 8.230 nan 0.000 0.450 98 R N -0.611 119.816 120.500 -0.121 0.000 2.148 98 R HA -0.192 4.148 4.340 -0.001 0.000 0.227 98 R C 1.837 178.000 176.300 -0.229 0.000 1.103 98 R CA 1.467 57.444 56.100 -0.206 0.000 0.983 98 R CB -0.733 29.380 30.300 -0.311 0.000 0.874 98 R HN 0.271 nan 8.270 nan 0.000 0.451 99 Y N 0.986 121.229 120.300 -0.095 0.000 2.263 99 Y HA -0.066 4.483 4.550 -0.001 0.000 0.292 99 Y C 2.514 178.358 175.900 -0.095 0.000 1.130 99 Y CA 0.874 58.899 58.100 -0.124 0.000 1.179 99 Y CB 0.158 38.532 38.460 -0.143 0.000 0.998 99 Y HN -0.151 nan 8.280 nan 0.000 0.532 100 V N -0.315 119.648 119.914 0.081 0.000 2.358 100 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 100 V C 2.053 178.139 176.094 -0.014 0.000 1.047 100 V CA 1.920 64.234 62.300 0.023 0.000 1.035 100 V CB -0.641 31.205 31.823 0.038 0.000 0.658 100 V HN 0.449 nan 8.190 nan 0.000 0.452 101 V N -2.514 117.384 119.914 -0.026 0.000 3.649 101 V HA 0.065 4.184 4.120 -0.001 0.000 0.275 101 V C 2.160 178.195 176.094 -0.099 0.000 1.281 101 V CA 1.164 63.433 62.300 -0.051 0.000 1.143 101 V CB -0.985 30.813 31.823 -0.042 0.000 0.892 101 V HN 0.583 nan 8.190 nan 0.000 0.441 102 H N 2.609 121.539 119.070 -0.233 0.000 2.319 102 H HA -0.040 4.515 4.556 -0.001 0.000 0.297 102 H C -0.229 174.839 175.328 -0.434 0.000 1.097 102 H CA 2.926 58.761 56.048 -0.356 0.000 1.285 102 H CB -1.329 28.152 29.762 -0.468 0.000 1.368 102 H HN 0.368 nan 8.280 nan 0.000 0.495 103 P HA -0.186 nan 4.420 nan 0.000 0.216 103 P C 1.798 178.950 177.300 -0.246 0.000 1.153 103 P CA 1.634 64.499 63.100 -0.393 0.000 0.858 103 P CB 0.009 31.644 31.700 -0.108 0.000 0.789 104 V N -0.428 119.373 119.914 -0.190 0.000 2.307 104 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 104 V C 2.462 178.460 176.094 -0.161 0.000 1.045 104 V CA 1.846 64.064 62.300 -0.137 0.000 1.024 104 V CB -0.927 30.834 31.823 -0.103 0.000 0.651 104 V HN 0.047 nan 8.190 nan 0.000 0.449 105 R N -0.008 120.369 120.500 -0.205 0.000 2.081 105 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 105 R C 2.421 178.590 176.300 -0.218 0.000 1.131 105 R CA 1.507 57.495 56.100 -0.185 0.000 0.960 105 R CB -0.604 29.600 30.300 -0.160 0.000 0.856 105 R HN 0.542 nan 8.270 nan 0.000 0.436 106 A N 1.136 123.728 122.820 -0.381 0.000 1.902 106 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 106 A C 2.368 179.881 177.584 -0.119 0.000 1.181 106 A CA 1.643 53.510 52.037 -0.283 0.000 0.623 106 A CB -0.705 18.055 19.000 -0.399 0.000 0.818 106 A HN 0.400 nan 8.150 nan 0.000 0.443 107 A N -0.173 122.582 122.820 -0.108 0.000 1.908 107 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 107 A C 2.184 179.742 177.584 -0.043 0.000 1.181 107 A CA 2.203 54.205 52.037 -0.059 0.000 0.627 107 A CB -0.450 18.519 19.000 -0.052 0.000 0.818 107 A HN 0.482 nan 8.150 nan 0.000 0.445 108 R N 0.161 120.624 120.500 -0.062 0.000 2.081 108 R HA -0.017 4.322 4.340 -0.001 0.000 0.235 108 R C 2.082 178.364 176.300 -0.030 0.000 1.131 108 R CA 1.881 57.954 56.100 -0.046 0.000 0.960 108 R CB -0.795 29.470 30.300 -0.059 0.000 0.856 108 R HN 0.385 nan 8.270 nan 0.000 0.436 109 A N -0.021 122.776 122.820 -0.039 0.000 2.015 109 A HA 0.047 4.367 4.320 -0.001 0.000 0.219 109 A C 2.128 179.713 177.584 0.002 0.000 1.163 109 A CA 1.436 53.461 52.037 -0.020 0.000 0.646 109 A CB -0.700 18.284 19.000 -0.027 0.000 0.806 109 A HN 0.454 nan 8.150 nan 0.000 0.448 110 A N -1.939 120.884 122.820 0.005 0.000 2.238 110 A HA 0.412 4.732 4.320 -0.001 0.000 0.208 110 A C 1.738 179.364 177.584 0.069 0.000 1.177 110 A CA 1.223 53.285 52.037 0.041 0.000 0.804 110 A CB -0.794 18.216 19.000 0.018 0.000 0.823 110 A HN 1.789 nan 8.150 nan 0.000 0.482 111 G N -2.137 106.686 108.800 0.038 0.000 2.179 111 G HA2 0.105 4.065 3.960 -0.001 0.000 0.220 111 G HA3 0.105 4.065 3.960 -0.001 0.000 0.220 111 G C 0.439 175.360 174.900 0.034 0.000 0.990 111 G CA 0.063 45.186 45.100 0.038 0.000 0.646 111 G HN 1.587 nan 8.290 nan 0.000 0.517 112 A N 0.253 123.092 122.820 0.032 0.000 2.492 112 A HA 0.596 4.916 4.320 -0.001 0.000 0.254 112 A C 1.064 178.637 177.584 -0.019 0.000 1.091 112 A CA 1.062 53.109 52.037 0.016 0.000 0.768 112 A CB 0.214 19.221 19.000 0.012 0.000 1.028 112 A HN 0.505 nan 8.150 nan 0.000 0.498 113 Q N 1.536 121.316 119.800 -0.033 0.000 2.247 113 Q HA 0.325 4.664 4.340 -0.001 0.000 0.211 113 Q C -0.628 175.311 176.000 -0.101 0.000 0.861 113 Q CA 0.458 56.226 55.803 -0.059 0.000 0.949 113 Q CB 0.506 29.214 28.738 -0.050 0.000 1.115 113 Q HN 0.806 nan 8.270 nan 0.000 0.507 114 I N 1.242 121.747 120.570 -0.108 0.000 2.533 114 I HA 0.351 4.520 4.170 -0.001 0.000 0.290 114 I C -0.875 175.188 176.117 -0.089 0.000 1.056 114 I CA -0.728 60.477 61.300 -0.158 0.000 1.057 114 I CB 1.949 39.787 38.000 -0.269 0.000 1.240 114 I HN -0.074 nan 8.210 nan 0.000 0.423 115 M N 6.151 125.694 119.600 -0.095 0.000 2.243 115 M HA 0.448 4.927 4.480 -0.001 0.000 0.324 115 M C -0.820 175.458 176.300 -0.037 0.000 1.031 115 M CA -0.810 54.454 55.300 -0.060 0.000 0.949 115 M CB 1.891 34.443 32.600 -0.080 0.000 1.615 115 M HN 0.138 nan 8.290 nan 0.000 0.430 116 V N 5.526 125.435 119.914 -0.008 0.000 2.328 116 V HA 0.451 4.570 4.120 -0.001 0.000 0.278 116 V C -0.122 175.916 176.094 -0.093 0.000 1.021 116 V CA -0.497 61.796 62.300 -0.012 0.000 0.838 116 V CB 1.238 33.077 31.823 0.026 0.000 0.999 116 V HN 0.680 nan 8.190 nan 0.000 0.447 117 L N 5.799 126.953 121.223 -0.115 0.000 2.280 117 L HA 0.627 4.967 4.340 -0.001 0.000 0.287 117 L C 0.520 177.215 176.870 -0.292 0.000 1.023 117 L CA -0.230 54.513 54.840 -0.161 0.000 0.819 117 L CB 1.804 43.806 42.059 -0.094 0.000 1.212 117 L HN 0.737 nan 8.230 nan 0.000 0.420 118 T N 0.247 114.540 114.554 -0.434 0.000 2.950 118 T HA 0.665 5.014 4.350 -0.001 0.000 0.288 118 T C -0.529 173.883 174.700 -0.480 0.000 1.035 118 T CA -0.793 60.835 62.100 -0.786 0.000 1.028 118 T CB 2.313 70.194 68.868 -1.645 0.000 1.109 118 T HN 0.819 nan 8.240 nan 0.000 0.514 119 N N -0.724 117.781 118.700 -0.326 0.000 3.185 119 N HA 0.480 5.220 4.740 -0.001 0.000 0.238 119 N C -1.571 174.167 175.510 0.380 0.000 1.451 119 N CA -1.319 51.774 53.050 0.072 0.000 0.888 119 N CB 1.456 39.929 38.487 -0.024 0.000 1.413 119 N HN 0.937 nan 8.380 nan 0.000 0.511 120 A N 0.025 123.049 122.820 0.340 0.000 2.306 120 A HA 0.873 5.192 4.320 -0.001 0.000 0.314 120 A C -0.447 177.296 177.584 0.265 0.000 1.164 120 A CA -0.129 52.090 52.037 0.303 0.000 0.822 120 A CB 0.826 19.971 19.000 0.242 0.000 1.130 120 A HN 1.007 nan 8.150 nan 0.000 0.496 121 A N 1.028 123.990 122.820 0.237 0.000 2.594 121 A HA 0.773 5.093 4.320 -0.001 0.000 0.295 121 A C 0.024 177.700 177.584 0.155 0.000 1.071 121 A CA -0.037 52.131 52.037 0.218 0.000 0.685 121 A CB 1.065 20.247 19.000 0.303 0.000 1.285 121 A HN 1.887 nan 8.150 nan 0.000 0.405 122 G N -0.143 108.726 108.800 0.115 0.000 2.420 122 G HA2 0.550 4.509 3.960 -0.001 0.000 0.284 122 G HA3 0.550 4.509 3.960 -0.001 0.000 0.284 122 G C 0.252 175.194 174.900 0.070 0.000 1.177 122 G CA 0.152 45.309 45.100 0.095 0.000 0.841 122 G HN 1.299 nan 8.290 nan 0.000 0.527 123 G N 0.058 108.894 108.800 0.060 0.000 2.332 123 G HA2 0.459 4.419 3.960 -0.001 0.000 0.310 123 G HA3 0.459 4.419 3.960 -0.001 0.000 0.310 123 G C 0.304 175.223 174.900 0.031 0.000 1.123 123 G CA -0.463 44.665 45.100 0.047 0.000 0.873 123 G HN 0.410 nan 8.290 nan 0.000 0.460 124 L N 1.407 122.644 121.223 0.023 0.000 2.609 124 L HA 0.360 4.700 4.340 -0.001 0.000 0.230 124 L C 1.701 178.579 176.870 0.013 0.000 1.064 124 L CA 0.206 55.055 54.840 0.014 0.000 0.873 124 L CB -0.068 41.993 42.059 0.003 0.000 1.139 124 L HN 0.427 nan 8.230 nan 0.000 0.490 125 R N 0.529 121.040 120.500 0.017 0.000 2.340 125 R HA 0.335 4.674 4.340 -0.001 0.000 0.300 125 R C 1.261 177.571 176.300 0.016 0.000 1.069 125 R CA 0.463 56.572 56.100 0.015 0.000 0.984 125 R CB 1.350 31.660 30.300 0.017 0.000 1.003 125 R HN 0.176 nan 8.270 nan 0.000 0.459 126 A N 3.733 126.561 122.820 0.013 0.000 1.997 126 A HA -0.269 4.050 4.320 -0.001 0.000 0.221 126 A C 1.334 178.926 177.584 0.013 0.000 1.172 126 A CA 2.226 54.270 52.037 0.012 0.000 0.645 126 A CB -0.530 18.476 19.000 0.010 0.000 0.813 126 A HN 0.944 nan 8.150 nan 0.000 0.454 127 D N -0.981 119.428 120.400 0.014 0.000 2.347 127 D HA 0.110 4.749 4.640 -0.001 0.000 0.213 127 D C 0.531 176.842 176.300 0.018 0.000 0.985 127 D CA 0.066 54.075 54.000 0.015 0.000 0.879 127 D CB -0.356 40.453 40.800 0.015 0.000 0.919 127 D HN 0.426 nan 8.370 nan 0.000 0.526 128 L N 1.068 122.305 121.223 0.022 0.000 2.367 128 L HA 0.257 4.596 4.340 -0.001 0.000 0.275 128 L C 0.333 177.218 176.870 0.024 0.000 1.129 128 L CA -0.139 54.717 54.840 0.027 0.000 0.839 128 L CB 0.864 42.944 42.059 0.035 0.000 1.133 128 L HN 0.105 nan 8.230 nan 0.000 0.453 129 Q N 1.611 121.425 119.800 0.023 0.000 2.351 129 Q HA 0.452 4.791 4.340 -0.001 0.000 0.273 129 Q C -0.832 175.179 176.000 0.017 0.000 1.077 129 Q CA -1.032 54.781 55.803 0.017 0.000 0.843 129 Q CB 2.856 31.600 28.738 0.011 0.000 1.367 129 Q HN 0.339 nan 8.270 nan 0.000 0.449 130 V N 1.319 121.240 119.914 0.012 0.000 2.673 130 V HA 0.148 4.268 4.120 -0.001 0.000 0.303 130 V C 1.260 177.352 176.094 -0.004 0.000 1.046 130 V CA 1.858 64.163 62.300 0.009 0.000 1.126 130 V CB 0.318 32.144 31.823 0.004 0.000 0.934 130 V HN 1.124 nan 8.190 nan 0.000 0.487 131 G N 3.338 112.129 108.800 -0.014 0.000 2.176 131 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.253 131 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.253 131 G C 0.263 175.142 174.900 -0.034 0.000 0.979 131 G CA 0.381 45.456 45.100 -0.041 0.000 0.641 131 G HN 0.829 nan 8.290 nan 0.000 0.530 132 Q N 1.618 121.417 119.800 -0.002 0.000 2.296 132 Q HA 0.516 4.855 4.340 -0.001 0.000 0.257 132 Q C -2.354 173.675 176.000 0.049 0.000 0.942 132 Q CA -2.149 53.665 55.803 0.018 0.000 0.939 132 Q CB 1.794 30.548 28.738 0.027 0.000 1.198 132 Q HN 0.298 nan 8.270 nan 0.000 0.429 133 P HA 0.110 nan 4.420 nan 0.000 0.279 133 P C -1.082 176.297 177.300 0.131 0.000 1.239 133 P CA -0.250 62.942 63.100 0.154 0.000 0.789 133 P CB 1.315 33.129 31.700 0.190 0.000 0.933 134 V N 4.293 124.294 119.914 0.144 0.000 2.577 134 V HA 0.253 4.373 4.120 -0.001 0.000 0.303 134 V C 0.537 176.670 176.094 0.066 0.000 1.042 134 V CA -0.846 61.508 62.300 0.091 0.000 0.872 134 V CB 1.765 33.635 31.823 0.079 0.000 0.998 134 V HN 0.412 nan 8.190 nan 0.000 0.423 135 L N 4.890 126.139 121.223 0.043 0.000 2.456 135 L HA 0.389 4.729 4.340 -0.001 0.000 0.272 135 L C -0.136 176.706 176.870 -0.046 0.000 1.189 135 L CA -0.007 54.840 54.840 0.012 0.000 0.846 135 L CB 0.578 42.654 42.059 0.028 0.000 1.111 135 L HN 0.473 nan 8.230 nan 0.000 0.475 136 I N 1.857 122.349 120.570 -0.130 0.000 2.312 136 I HA 0.030 4.200 4.170 -0.001 0.000 0.291 136 I C 1.156 177.070 176.117 -0.338 0.000 1.031 136 I CA 0.054 61.167 61.300 -0.311 0.000 1.293 136 I CB 1.606 39.247 38.000 -0.598 0.000 1.403 136 I HN 0.788 nan 8.210 nan 0.000 0.484 137 S N 3.046 118.612 115.700 -0.223 0.000 2.458 137 S HA 0.115 4.584 4.470 -0.001 0.000 0.223 137 S C 0.391 174.933 174.600 -0.097 0.000 1.019 137 S CA 0.145 58.284 58.200 -0.102 0.000 0.937 137 S CB 0.253 63.430 63.200 -0.038 0.000 0.788 137 S HN 0.731 nan 8.310 nan 0.000 0.511 138 D N -0.411 119.854 120.400 -0.225 0.000 2.725 138 D HA 0.295 4.935 4.640 -0.001 0.000 0.292 138 D C -1.550 174.715 176.300 -0.057 0.000 1.288 138 D CA -0.495 53.460 54.000 -0.075 0.000 0.784 138 D CB 1.288 42.097 40.800 0.015 0.000 1.308 138 D HN 0.514 nan 8.370 nan 0.000 0.429 139 H N -0.951 118.181 119.070 0.104 0.000 2.985 139 H HA 0.699 5.255 4.556 -0.001 0.000 0.360 139 H C -1.116 174.265 175.328 0.088 0.000 1.221 139 H CA -1.047 55.074 56.048 0.122 0.000 1.121 139 H CB 1.397 31.320 29.762 0.267 0.000 1.854 139 H HN 0.187 nan 8.280 nan 0.000 0.551 140 L N 2.591 123.966 121.223 0.254 0.000 2.318 140 L HA 0.196 4.536 4.340 -0.001 0.000 0.277 140 L C -0.137 176.714 176.870 -0.032 0.000 1.008 140 L CA -0.858 54.051 54.840 0.115 0.000 0.846 140 L CB 1.364 43.433 42.059 0.017 0.000 1.220 140 L HN 0.589 nan 8.230 nan 0.000 0.423 141 N N 4.803 123.487 118.700 -0.026 0.000 2.415 141 N HA 0.204 4.944 4.740 -0.001 0.000 0.250 141 N C -0.166 175.299 175.510 -0.074 0.000 1.127 141 N CA -0.053 52.905 53.050 -0.154 0.000 0.945 141 N CB 0.711 39.140 38.487 -0.097 0.000 1.196 141 N HN 0.601 nan 8.380 nan 0.000 0.499 142 L N 2.759 123.922 121.223 -0.099 0.000 2.984 142 L HA 0.168 4.507 4.340 -0.001 0.000 0.246 142 L C 1.520 178.366 176.870 -0.040 0.000 1.268 142 L CA -0.073 54.733 54.840 -0.057 0.000 1.054 142 L CB -0.017 42.001 42.059 -0.067 0.000 1.393 142 L HN 0.528 nan 8.230 nan 0.000 0.532 143 T N -3.929 110.608 114.554 -0.029 0.000 3.060 143 T HA 0.235 4.584 4.350 -0.001 0.000 0.249 143 T C 1.321 176.059 174.700 0.062 0.000 1.079 143 T CA 0.460 62.575 62.100 0.026 0.000 1.013 143 T CB 0.418 69.328 68.868 0.070 0.000 0.975 143 T HN 0.290 nan 8.240 nan 0.000 0.518 144 A N 0.787 123.637 122.820 0.050 0.000 2.847 144 A HA -0.188 4.131 4.320 -0.001 0.000 0.263 144 A C 0.506 178.130 177.584 0.065 0.000 1.391 144 A CA 1.330 53.396 52.037 0.048 0.000 0.866 144 A CB -2.263 16.758 19.000 0.034 0.000 1.057 144 A HN 0.740 nan 8.150 nan 0.000 0.673 145 R N -1.456 119.116 120.500 0.121 0.000 2.922 145 R HA 0.866 5.206 4.340 -0.001 0.000 0.256 145 R C -0.332 176.056 176.300 0.146 0.000 1.138 145 R CA 0.019 56.181 56.100 0.103 0.000 0.995 145 R CB 1.764 32.104 30.300 0.067 0.000 1.226 145 R HN 0.684 nan 8.270 nan 0.000 0.481 146 S N -0.194 115.505 115.700 -0.002 0.000 2.537 146 S HA 0.382 4.852 4.470 -0.001 0.000 0.271 146 S C -2.383 172.134 174.600 -0.138 0.000 1.148 146 S CA -1.244 56.963 58.200 0.011 0.000 0.868 146 S CB 1.844 65.058 63.200 0.025 0.000 1.115 146 S HN 0.523 nan 8.310 nan 0.000 0.461 147 P HA 0.230 nan 4.420 nan 0.000 0.245 147 P C -0.247 177.003 177.300 -0.083 0.000 1.206 147 P CA 0.134 63.149 63.100 -0.143 0.000 0.781 147 P CB -0.007 31.638 31.700 -0.091 0.000 0.994 148 L N 0.440 121.631 121.223 -0.054 0.000 2.292 148 L HA 0.369 4.709 4.340 -0.001 0.000 0.284 148 L C 0.073 176.917 176.870 -0.042 0.000 1.065 148 L CA -0.932 53.881 54.840 -0.044 0.000 0.806 148 L CB 1.726 43.765 42.059 -0.034 0.000 1.175 148 L HN -0.329 nan 8.230 nan 0.000 0.431 149 V N 2.219 122.108 119.914 -0.041 0.000 2.459 149 V HA 0.900 5.020 4.120 -0.001 0.000 0.295 149 V C 0.534 176.614 176.094 -0.025 0.000 1.029 149 V CA -0.113 62.166 62.300 -0.035 0.000 0.874 149 V CB 1.019 32.818 31.823 -0.040 0.000 0.985 149 V HN 1.062 nan 8.190 nan 0.000 0.438 150 G N 3.779 112.568 108.800 -0.018 0.000 2.631 150 G HA2 0.188 4.148 3.960 -0.001 0.000 0.504 150 G HA3 0.188 4.148 3.960 -0.001 0.000 0.504 150 G C 0.328 175.225 174.900 -0.005 0.000 1.306 150 G CA -0.277 44.817 45.100 -0.010 0.000 0.897 150 G HN 1.436 nan 8.290 nan 0.000 0.520 151 G N -0.404 108.399 108.800 0.005 0.000 3.707 151 G HA2 0.510 4.469 3.960 -0.001 0.000 0.286 151 G HA3 0.510 4.469 3.960 -0.001 0.000 0.286 151 G C 0.245 175.167 174.900 0.036 0.000 1.112 151 G CA 0.445 45.556 45.100 0.017 0.000 0.861 151 G HN 0.667 nan 8.290 nan 0.000 0.534 152 E N -0.145 120.073 120.200 0.030 0.000 2.415 152 E HA 0.183 4.532 4.350 -0.001 0.000 0.262 152 E C -0.480 176.172 176.600 0.088 0.000 1.038 152 E CA -0.424 56.012 56.400 0.060 0.000 0.921 152 E CB 0.764 30.486 29.700 0.036 0.000 0.950 152 E HN 0.219 nan 8.360 nan 0.000 0.438 153 F N 2.870 122.813 119.950 -0.013 0.000 2.471 153 F HA 0.270 4.796 4.527 -0.001 0.000 0.365 153 F C -0.674 175.116 175.800 -0.015 0.000 1.095 153 F CA -0.348 57.644 58.000 -0.012 0.000 1.174 153 F CB 0.413 39.405 39.000 -0.012 0.000 1.105 153 F HN 0.066 nan 8.300 nan 0.000 0.535 154 V N 6.088 125.718 119.914 -0.474 0.000 2.357 154 V HA 0.137 4.256 4.120 -0.001 0.000 0.281 154 V C -0.742 175.078 176.094 -0.457 0.000 1.015 154 V CA -0.889 61.221 62.300 -0.316 0.000 0.827 154 V CB 1.340 33.066 31.823 -0.162 0.000 1.018 154 V HN 0.697 nan 8.190 nan 0.000 0.432 155 D N 3.967 124.153 120.400 -0.356 0.000 2.264 155 D HA 0.384 5.023 4.640 -0.001 0.000 0.250 155 D C 0.501 176.721 176.300 -0.134 0.000 1.113 155 D CA -0.172 53.686 54.000 -0.237 0.000 0.871 155 D CB 1.332 42.128 40.800 -0.007 0.000 1.167 155 D HN 0.458 nan 8.370 nan 0.000 0.447 156 L N 3.122 124.271 121.223 -0.124 0.000 2.872 156 L HA 0.208 4.547 4.340 -0.001 0.000 0.245 156 L C 0.287 177.099 176.870 -0.096 0.000 1.211 156 L CA -0.261 54.506 54.840 -0.121 0.000 1.013 156 L CB 0.090 42.074 42.059 -0.124 0.000 1.326 156 L HN 0.403 nan 8.230 nan 0.000 0.525 157 T N 0.232 114.750 114.554 -0.059 0.000 2.851 157 T HA 0.040 4.389 4.350 -0.001 0.000 0.298 157 T C 0.323 174.999 174.700 -0.040 0.000 0.977 157 T CA -0.106 61.975 62.100 -0.032 0.000 1.126 157 T CB 0.596 69.460 68.868 -0.005 0.000 0.916 157 T HN 0.231 nan 8.240 nan 0.000 0.529 158 D N 1.117 121.502 120.400 -0.025 0.000 2.708 158 D HA -0.207 4.432 4.640 -0.001 0.000 0.236 158 D C 1.174 177.429 176.300 -0.075 0.000 1.146 158 D CA 0.809 54.796 54.000 -0.021 0.000 0.662 158 D CB -1.086 39.703 40.800 -0.020 0.000 1.059 158 D HN 0.724 nan 8.370 nan 0.000 0.428 159 A N -0.835 121.908 122.820 -0.129 0.000 2.019 159 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 159 A C 0.766 178.060 177.584 -0.484 0.000 1.164 159 A CA 0.989 52.833 52.037 -0.322 0.000 0.644 159 A CB -0.086 18.640 19.000 -0.455 0.000 0.805 159 A HN 0.356 nan 8.150 nan 0.000 0.449 160 Y N 0.370 120.609 120.300 -0.102 0.000 2.717 160 Y HA 0.397 4.946 4.550 -0.001 0.000 0.329 160 Y C 0.882 176.740 175.900 -0.069 0.000 1.017 160 Y CA -0.652 57.399 58.100 -0.081 0.000 1.275 160 Y CB 0.668 39.088 38.460 -0.066 0.000 1.109 160 Y HN 0.114 nan 8.280 nan 0.000 0.511 161 S N 4.502 120.187 115.700 -0.025 0.000 3.074 161 S HA -0.083 4.386 4.470 -0.001 0.000 0.359 161 S C -1.438 173.161 174.600 -0.001 0.000 1.207 161 S CA -0.711 57.466 58.200 -0.038 0.000 1.061 161 S CB 0.521 63.662 63.200 -0.098 0.000 0.769 161 S HN 0.446 nan 8.310 nan 0.000 0.512 162 P HA -0.086 nan 4.420 nan 0.000 0.217 162 P C 1.780 179.087 177.300 0.010 0.000 1.150 162 P CA 0.553 63.662 63.100 0.016 0.000 0.832 162 P CB 0.100 31.807 31.700 0.012 0.000 0.787 163 R N 0.022 120.517 120.500 -0.009 0.000 2.083 163 R HA -0.113 4.226 4.340 -0.001 0.000 0.237 163 R C 2.116 178.414 176.300 -0.003 0.000 1.137 163 R CA 1.497 57.591 56.100 -0.010 0.000 0.951 163 R CB -1.165 29.113 30.300 -0.035 0.000 0.851 163 R HN 0.239 nan 8.270 nan 0.000 0.434 164 L N -0.254 120.944 121.223 -0.041 0.000 2.141 164 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 164 L C 2.640 179.565 176.870 0.091 0.000 1.094 164 L CA 1.202 56.027 54.840 -0.026 0.000 0.763 164 L CB -0.329 41.621 42.059 -0.181 0.000 0.908 164 L HN 0.137 nan 8.230 nan 0.000 0.437 165 R N -0.070 120.467 120.500 0.063 0.000 2.115 165 R HA -0.175 4.165 4.340 -0.001 0.000 0.230 165 R C 2.233 178.577 176.300 0.074 0.000 1.111 165 R CA 1.161 57.306 56.100 0.075 0.000 0.976 165 R CB -0.150 30.184 30.300 0.055 0.000 0.870 165 R HN 0.360 nan 8.270 nan 0.000 0.445 166 E N 0.750 120.987 120.200 0.062 0.000 2.106 166 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 166 E C 1.731 178.377 176.600 0.077 0.000 0.984 166 E CA 0.862 57.296 56.400 0.057 0.000 0.806 166 E CB 0.071 29.797 29.700 0.043 0.000 0.750 166 E HN 0.297 nan 8.360 nan 0.000 0.458 167 L N 0.323 121.613 121.223 0.110 0.000 2.093 167 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 167 L C 2.668 179.617 176.870 0.130 0.000 1.085 167 L CA 0.905 55.832 54.840 0.144 0.000 0.755 167 L CB -0.436 41.773 42.059 0.250 0.000 0.904 167 L HN 0.204 nan 8.230 nan 0.000 0.435 168 A N 0.106 123.014 122.820 0.146 0.000 1.933 168 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 168 A C 2.346 179.972 177.584 0.070 0.000 1.175 168 A CA 1.383 53.483 52.037 0.106 0.000 0.628 168 A CB -0.456 18.614 19.000 0.117 0.000 0.814 168 A HN 0.320 nan 8.150 nan 0.000 0.444 169 R N -0.565 119.975 120.500 0.066 0.000 2.235 169 R HA -0.060 4.280 4.340 -0.001 0.000 0.213 169 R C 2.147 178.473 176.300 0.042 0.000 1.059 169 R CA 1.000 57.130 56.100 0.050 0.000 0.997 169 R CB -0.163 30.164 30.300 0.045 0.000 0.884 169 R HN 0.692 nan 8.270 nan 0.000 0.462 170 Q N -0.579 119.249 119.800 0.047 0.000 2.172 170 Q HA -0.092 4.248 4.340 -0.001 0.000 0.200 170 Q C 2.045 178.062 176.000 0.030 0.000 0.964 170 Q CA 1.341 57.167 55.803 0.038 0.000 0.855 170 Q CB 0.033 28.796 28.738 0.043 0.000 0.918 170 Q HN 0.148 nan 8.270 nan 0.000 0.444 171 S N 0.316 116.034 115.700 0.030 0.000 2.371 171 S HA -0.102 4.367 4.470 -0.001 0.000 0.224 171 S C 0.421 175.035 174.600 0.023 0.000 1.029 171 S CA 0.867 59.079 58.200 0.021 0.000 0.978 171 S CB 0.257 63.465 63.200 0.014 0.000 0.833 171 S HN 0.243 nan 8.310 nan 0.000 0.466 172 D N -0.349 120.070 120.400 0.030 0.000 2.328 172 D HA 0.356 4.995 4.640 -0.001 0.000 0.243 172 D C -2.540 173.779 176.300 0.032 0.000 1.324 172 D CA -1.757 52.261 54.000 0.030 0.000 0.966 172 D CB 1.560 42.381 40.800 0.035 0.000 1.324 172 D HN -0.015 nan 8.370 nan 0.000 0.549 173 P HA -0.089 nan 4.420 nan 0.000 0.224 173 P C 0.842 178.157 177.300 0.026 0.000 1.142 173 P CA 1.070 64.186 63.100 0.026 0.000 0.778 173 P CB 0.313 32.026 31.700 0.022 0.000 0.764 174 Q N -1.397 118.419 119.800 0.026 0.000 2.360 174 Q HA 0.132 4.472 4.340 -0.001 0.000 0.202 174 Q C 0.396 176.413 176.000 0.029 0.000 0.915 174 Q CA -0.255 55.563 55.803 0.024 0.000 0.943 174 Q CB -0.002 28.749 28.738 0.021 0.000 1.064 174 Q HN 0.324 nan 8.270 nan 0.000 0.511 175 L N 1.812 123.056 121.223 0.036 0.000 2.601 175 L HA -0.023 4.317 4.340 -0.001 0.000 0.277 175 L C 0.494 177.387 176.870 0.038 0.000 1.219 175 L CA -0.466 54.400 54.840 0.043 0.000 0.915 175 L CB 0.193 42.283 42.059 0.052 0.000 1.160 175 L HN 0.142 nan 8.230 nan 0.000 0.494 176 A N 4.574 127.417 122.820 0.039 0.000 2.296 176 A HA 0.457 4.776 4.320 -0.001 0.000 0.264 176 A C -0.146 177.458 177.584 0.032 0.000 1.097 176 A CA -0.235 51.822 52.037 0.033 0.000 0.811 176 A CB 0.800 19.820 19.000 0.034 0.000 1.072 176 A HN 0.787 nan 8.150 nan 0.000 0.495 177 E N -1.278 118.936 120.200 0.024 0.000 2.314 177 E HA 0.575 4.924 4.350 -0.001 0.000 0.272 177 E C -0.481 176.123 176.600 0.008 0.000 0.884 177 E CA -0.386 56.022 56.400 0.013 0.000 0.753 177 E CB 2.137 31.844 29.700 0.012 0.000 1.213 177 E HN 1.097 nan 8.360 nan 0.000 0.432 178 G N 0.830 109.626 108.800 -0.006 0.000 2.623 178 G HA2 0.387 4.347 3.960 -0.001 0.000 0.290 178 G HA3 0.387 4.347 3.960 -0.001 0.000 0.290 178 G C -1.445 173.446 174.900 -0.015 0.000 1.437 178 G CA -0.591 44.509 45.100 -0.000 0.000 0.798 178 G HN 0.370 nan 8.290 nan 0.000 0.488 179 V N 0.936 120.852 119.914 0.004 0.000 2.432 179 V HA 0.335 4.454 4.120 -0.001 0.000 0.271 179 V C -0.567 175.564 176.094 0.062 0.000 1.046 179 V CA -0.418 61.891 62.300 0.014 0.000 0.945 179 V CB 0.826 32.658 31.823 0.016 0.000 0.992 179 V HN 0.636 nan 8.190 nan 0.000 0.471 180 Y N 4.656 124.914 120.300 -0.070 0.000 2.326 180 Y HA 0.650 5.200 4.550 -0.001 0.000 0.337 180 Y C 0.267 176.155 175.900 -0.019 0.000 1.023 180 Y CA -0.686 57.385 58.100 -0.048 0.000 1.143 180 Y CB 1.085 39.497 38.460 -0.080 0.000 1.183 180 Y HN 0.688 nan 8.280 nan 0.000 0.485 181 A N 4.716 127.220 122.820 -0.527 0.000 2.260 181 A HA 0.638 4.958 4.320 -0.001 0.000 0.314 181 A C 0.053 177.175 177.584 -0.770 0.000 1.257 181 A CA -0.177 51.593 52.037 -0.444 0.000 0.871 181 A CB 0.016 18.855 19.000 -0.268 0.000 1.166 181 A HN 1.052 nan 8.150 nan 0.000 0.522 182 G N 2.030 110.537 108.800 -0.488 0.000 2.347 182 G HA2 0.531 4.491 3.960 -0.001 0.000 0.314 182 G HA3 0.531 4.491 3.960 -0.001 0.000 0.314 182 G C -0.749 174.010 174.900 -0.235 0.000 1.126 182 G CA -0.182 44.706 45.100 -0.353 0.000 0.929 182 G HN 0.475 nan 8.290 nan 0.000 0.441 183 L N 3.368 124.466 121.223 -0.209 0.000 2.332 183 L HA 0.508 4.848 4.340 -0.001 0.000 0.269 183 L C -1.262 175.540 176.870 -0.114 0.000 1.016 183 L CA -2.155 52.592 54.840 -0.154 0.000 0.809 183 L CB 2.162 44.116 42.059 -0.175 0.000 1.280 183 L HN 0.260 nan 8.230 nan 0.000 0.447 184 P HA 0.035 nan 4.420 nan 0.000 0.216 184 P C 0.398 177.656 177.300 -0.070 0.000 1.153 184 P CA 1.234 64.322 63.100 -0.020 0.000 0.848 184 P CB 0.119 31.827 31.700 0.013 0.000 0.787 185 G N -0.473 108.165 108.800 -0.270 0.000 2.645 185 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.239 185 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.239 185 G C -1.828 172.865 174.900 -0.344 0.000 1.331 185 G CA 0.089 44.914 45.100 -0.458 0.000 0.890 185 G HN 0.139 nan 8.290 nan 0.000 0.572 186 P HA 0.058 nan 4.420 nan 0.000 0.240 186 P C 0.772 177.792 177.300 -0.466 0.000 1.190 186 P CA 1.163 63.902 63.100 -0.601 0.000 0.781 186 P CB -0.243 30.858 31.700 -0.998 0.000 0.931 187 H N -0.747 118.202 119.070 -0.203 0.000 2.852 187 H HA 0.072 4.628 4.556 -0.000 0.000 0.362 187 H C -0.490 174.776 175.328 -0.104 0.000 1.122 187 H CA -0.145 55.853 56.048 -0.084 0.000 1.419 187 H CB -0.211 29.525 29.762 -0.043 0.000 1.401 187 H HN -0.032 nan 8.280 nan 0.000 0.609 188 Y N 0.493 120.791 120.300 -0.002 0.000 2.334 188 Y HA 0.120 4.669 4.550 -0.001 0.000 0.325 188 Y C 0.671 176.613 175.900 0.069 0.000 1.308 188 Y CA -0.479 57.603 58.100 -0.029 0.000 1.389 188 Y CB 0.651 39.089 38.460 -0.036 0.000 1.328 188 Y HN 0.655 nan 8.280 nan 0.000 0.532 189 E N -0.290 120.014 120.200 0.174 0.000 2.349 189 E HA 0.249 4.598 4.350 -0.001 0.000 0.262 189 E C -0.227 176.435 176.600 0.103 0.000 1.088 189 E CA -0.513 55.962 56.400 0.126 0.000 0.899 189 E CB 0.301 30.034 29.700 0.055 0.000 1.044 189 E HN 0.545 nan 8.360 nan 0.000 0.420 190 T N -1.479 113.118 114.554 0.071 0.000 2.882 190 T HA 0.235 4.584 4.350 -0.001 0.000 0.287 190 T C -1.895 172.822 174.700 0.029 0.000 1.014 190 T CA -1.759 60.365 62.100 0.039 0.000 1.049 190 T CB 1.064 69.944 68.868 0.020 0.000 1.001 190 T HN 0.101 nan 8.240 nan 0.000 0.525 191 P HA -0.014 nan 4.420 nan 0.000 0.218 191 P C 1.614 178.920 177.300 0.010 0.000 1.148 191 P CA 1.290 64.398 63.100 0.013 0.000 0.822 191 P CB -0.244 31.461 31.700 0.008 0.000 0.784 192 A N 0.011 122.836 122.820 0.008 0.000 1.902 192 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 192 A C 2.119 179.706 177.584 0.005 0.000 1.181 192 A CA 1.668 53.707 52.037 0.005 0.000 0.623 192 A CB -1.195 17.806 19.000 0.002 0.000 0.818 192 A HN 0.174 nan 8.150 nan 0.000 0.443 193 E N -0.385 119.820 120.200 0.010 0.000 2.110 193 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 193 E C 1.817 178.418 176.600 0.002 0.000 0.988 193 E CA 1.005 57.411 56.400 0.009 0.000 0.804 193 E CB -0.179 29.533 29.700 0.021 0.000 0.745 193 E HN 0.522 nan 8.360 nan 0.000 0.458 194 I N 0.989 121.562 120.570 0.006 0.000 2.252 194 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 194 I C 2.213 178.329 176.117 -0.002 0.000 1.102 194 I CA 1.334 62.635 61.300 0.001 0.000 1.385 194 I CB -0.852 37.154 38.000 0.010 0.000 1.064 194 I HN 0.102 nan 8.210 nan 0.000 0.414 195 R N 0.045 120.545 120.500 0.001 0.000 2.120 195 R HA -0.171 4.169 4.340 -0.001 0.000 0.234 195 R C 2.255 178.553 176.300 -0.002 0.000 1.123 195 R CA 1.311 57.411 56.100 0.000 0.000 0.975 195 R CB -0.370 29.931 30.300 0.001 0.000 0.866 195 R HN 0.375 nan 8.270 nan 0.000 0.446 196 M N 0.986 120.584 119.600 -0.003 0.000 2.067 196 M HA -0.166 4.314 4.480 -0.001 0.000 0.260 196 M C 1.956 178.251 176.300 -0.010 0.000 1.069 196 M CA 1.729 57.026 55.300 -0.005 0.000 1.117 196 M CB -0.055 32.543 32.600 -0.004 0.000 1.334 196 M HN 0.104 nan 8.290 nan 0.000 0.407 197 L N -0.006 121.207 121.223 -0.016 0.000 2.079 197 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 197 L C 2.554 179.413 176.870 -0.018 0.000 1.081 197 L CA 1.497 56.321 54.840 -0.025 0.000 0.752 197 L CB -0.910 41.124 42.059 -0.041 0.000 0.896 197 L HN 0.481 nan 8.230 nan 0.000 0.433 198 Q N -0.550 119.243 119.800 -0.012 0.000 2.050 198 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 198 Q C 2.217 178.215 176.000 -0.004 0.000 0.980 198 Q CA 2.108 57.907 55.803 -0.006 0.000 0.840 198 Q CB -0.224 28.513 28.738 -0.002 0.000 0.898 198 Q HN 0.440 nan 8.270 nan 0.000 0.424 199 T N 1.319 115.871 114.554 -0.003 0.000 2.803 199 T HA -0.088 4.262 4.350 -0.001 0.000 0.269 199 T C 1.584 176.284 174.700 -0.001 0.000 1.052 199 T CA 0.824 62.923 62.100 -0.001 0.000 1.136 199 T CB -0.069 68.798 68.868 -0.001 0.000 0.864 199 T HN 0.203 nan 8.240 nan 0.000 0.467 200 L N 0.115 121.335 121.223 -0.004 0.000 2.552 200 L HA 0.217 4.557 4.340 -0.001 0.000 0.227 200 L C 1.937 178.807 176.870 -0.001 0.000 1.146 200 L CA 0.497 55.336 54.840 -0.003 0.000 0.858 200 L CB -0.420 41.634 42.059 -0.008 0.000 0.969 200 L HN 0.491 nan 8.230 nan 0.000 0.451 201 G N -0.066 108.733 108.800 -0.001 0.000 2.141 201 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.231 201 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.231 201 G C 0.289 175.188 174.900 -0.001 0.000 0.984 201 G CA -0.079 45.022 45.100 0.002 0.000 0.660 201 G HN 0.467 nan 8.290 nan 0.000 0.525 202 A N -0.110 122.704 122.820 -0.011 0.000 2.354 202 A HA 0.652 4.971 4.320 -0.001 0.000 0.269 202 A C 0.912 178.489 177.584 -0.012 0.000 1.109 202 A CA 0.488 52.513 52.037 -0.021 0.000 0.800 202 A CB 0.517 19.485 19.000 -0.054 0.000 1.045 202 A HN 0.144 nan 8.150 nan 0.000 0.489 203 D N 0.772 121.171 120.400 -0.001 0.000 2.422 203 D HA 0.210 4.849 4.640 -0.001 0.000 0.218 203 D C -0.097 176.216 176.300 0.021 0.000 1.047 203 D CA 0.864 54.871 54.000 0.012 0.000 0.885 203 D CB 0.357 41.170 40.800 0.021 0.000 1.035 203 D HN 0.468 nan 8.370 nan 0.000 0.502 204 L N 0.582 121.816 121.223 0.019 0.000 2.388 204 L HA 0.523 4.863 4.340 -0.001 0.000 0.264 204 L C -0.881 175.927 176.870 -0.104 0.000 0.998 204 L CA -0.934 53.929 54.840 0.039 0.000 0.817 204 L CB 3.410 45.577 42.059 0.179 0.000 1.338 204 L HN -0.325 nan 8.230 nan 0.000 0.414 205 V N 1.211 121.056 119.914 -0.115 0.000 2.588 205 V HA 0.984 5.104 4.120 -0.001 0.000 0.304 205 V C -0.330 175.630 176.094 -0.223 0.000 1.042 205 V CA 0.206 62.348 62.300 -0.263 0.000 0.877 205 V CB 1.689 33.425 31.823 -0.145 0.000 0.996 205 V HN 0.854 nan 8.190 nan 0.000 0.425 206 G N 4.584 113.134 108.800 -0.417 0.000 2.788 206 G HA2 0.550 4.509 3.960 -0.001 0.000 0.293 206 G HA3 0.550 4.509 3.960 -0.001 0.000 0.293 206 G C -0.726 174.109 174.900 -0.109 0.000 1.392 206 G CA -0.653 44.392 45.100 -0.092 0.000 0.810 206 G HN 0.673 nan 8.290 nan 0.000 0.508 207 M N 1.195 120.812 119.600 0.029 0.000 2.692 207 M HA 0.335 4.815 4.480 -0.001 0.000 0.372 207 M C 0.383 176.772 176.300 0.149 0.000 1.192 207 M CA -0.314 54.991 55.300 0.008 0.000 0.928 207 M CB 0.775 33.326 32.600 -0.083 0.000 1.366 207 M HN 0.600 nan 8.290 nan 0.000 0.517 208 S N -2.722 113.110 115.700 0.219 0.000 3.003 208 S HA 0.595 5.064 4.470 -0.001 0.000 0.313 208 S C 0.570 175.253 174.600 0.138 0.000 1.230 208 S CA 0.233 58.542 58.200 0.182 0.000 0.977 208 S CB 1.448 64.772 63.200 0.207 0.000 1.340 208 S HN 0.206 nan 8.310 nan 0.000 0.608 209 T N 0.250 114.828 114.554 0.040 0.000 11.905 209 T HA -0.299 4.050 4.350 -0.001 0.000 0.415 209 T C 1.618 176.317 174.700 -0.002 0.000 1.473 209 T CA 2.945 65.031 62.100 -0.024 0.000 2.431 209 T CB -2.700 66.049 68.868 -0.199 0.000 2.843 209 T HN 1.797 nan 8.240 nan 0.000 0.889 210 V N 0.146 120.020 119.914 -0.067 0.000 2.332 210 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 210 V C 1.988 178.018 176.094 -0.107 0.000 1.055 210 V CA 2.797 64.957 62.300 -0.233 0.000 1.038 210 V CB -1.102 30.373 31.823 -0.579 0.000 0.651 210 V HN 0.807 nan 8.190 nan 0.000 0.450 211 H N 0.601 119.671 119.070 0.001 0.000 2.389 211 H HA -0.027 4.528 4.556 -0.001 0.000 0.299 211 H C 2.425 177.748 175.328 -0.008 0.000 1.081 211 H CA 1.583 57.631 56.048 0.000 0.000 1.345 211 H CB 0.021 29.779 29.762 -0.005 0.000 1.393 211 H HN 0.523 nan 8.280 nan 0.000 0.520 212 E N -0.027 120.228 120.200 0.093 0.000 2.106 212 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 212 E C 2.057 178.651 176.600 -0.009 0.000 0.984 212 E CA 1.541 57.954 56.400 0.021 0.000 0.806 212 E CB 0.036 29.731 29.700 -0.008 0.000 0.750 212 E HN 0.346 nan 8.360 nan 0.000 0.458 213 T N 1.157 115.715 114.554 0.006 0.000 2.708 213 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 213 T C 1.950 176.613 174.700 -0.061 0.000 1.037 213 T CA 0.972 63.031 62.100 -0.067 0.000 1.146 213 T CB -0.209 68.637 68.868 -0.036 0.000 0.865 213 T HN 0.100 nan 8.240 nan 0.000 0.435 214 I N 1.427 122.018 120.570 0.034 0.000 2.127 214 I HA -0.210 3.959 4.170 -0.001 0.000 0.241 214 I C 2.938 179.043 176.117 -0.020 0.000 1.075 214 I CA 1.308 62.620 61.300 0.019 0.000 1.334 214 I CB -0.530 37.522 38.000 0.086 0.000 1.040 214 I HN 0.188 nan 8.210 nan 0.000 0.405 215 A N 0.680 123.493 122.820 -0.011 0.000 1.933 215 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 215 A C 2.535 180.083 177.584 -0.058 0.000 1.175 215 A CA 1.800 53.816 52.037 -0.036 0.000 0.628 215 A CB -0.781 18.197 19.000 -0.037 0.000 0.814 215 A HN 0.451 nan 8.150 nan 0.000 0.444 216 A N -0.051 122.727 122.820 -0.071 0.000 1.845 216 A HA -0.175 4.145 4.320 -0.001 0.000 0.215 216 A C 2.241 179.768 177.584 -0.095 0.000 1.195 216 A CA 1.510 53.492 52.037 -0.091 0.000 0.616 216 A CB -0.503 18.428 19.000 -0.114 0.000 0.832 216 A HN 0.427 nan 8.150 nan 0.000 0.443 217 R N -0.416 120.018 120.500 -0.110 0.000 2.096 217 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 217 R C 2.376 178.633 176.300 -0.072 0.000 1.127 217 R CA 1.394 57.430 56.100 -0.106 0.000 0.968 217 R CB -1.051 29.171 30.300 -0.130 0.000 0.861 217 R HN 0.543 nan 8.270 nan 0.000 0.440 218 A N 1.085 123.867 122.820 -0.063 0.000 1.972 218 A HA -0.007 4.313 4.320 -0.001 0.000 0.219 218 A C 2.122 179.683 177.584 -0.039 0.000 1.169 218 A CA 1.574 53.584 52.037 -0.045 0.000 0.635 218 A CB -0.272 18.702 19.000 -0.043 0.000 0.810 218 A HN 0.337 nan 8.150 nan 0.000 0.446 219 A N -1.805 120.985 122.820 -0.050 0.000 2.251 219 A HA 0.431 4.750 4.320 -0.001 0.000 0.209 219 A C 1.643 179.200 177.584 -0.046 0.000 1.187 219 A CA 1.074 53.082 52.037 -0.047 0.000 0.823 219 A CB -0.885 18.080 19.000 -0.058 0.000 0.846 219 A HN 1.850 nan 8.150 nan 0.000 0.486 220 G N -2.030 106.741 108.800 -0.048 0.000 2.137 220 G HA2 0.128 4.088 3.960 -0.001 0.000 0.237 220 G HA3 0.128 4.088 3.960 -0.001 0.000 0.237 220 G C 0.262 175.125 174.900 -0.062 0.000 1.002 220 G CA 0.313 45.385 45.100 -0.047 0.000 0.702 220 G HN 1.584 nan 8.290 nan 0.000 0.515 221 A N -0.453 122.321 122.820 -0.078 0.000 2.320 221 A HA 0.810 5.129 4.320 -0.001 0.000 0.334 221 A C 0.242 177.753 177.584 -0.122 0.000 1.147 221 A CA -0.416 51.565 52.037 -0.094 0.000 0.820 221 A CB 0.963 19.908 19.000 -0.092 0.000 1.218 221 A HN 0.394 nan 8.150 nan 0.000 0.482 222 E N -0.173 119.941 120.200 -0.143 0.000 2.349 222 E HA 0.514 4.863 4.350 -0.001 0.000 0.262 222 E C -1.070 175.416 176.600 -0.189 0.000 1.088 222 E CA -0.462 55.834 56.400 -0.173 0.000 0.899 222 E CB 1.533 31.111 29.700 -0.203 0.000 1.044 222 E HN 0.344 nan 8.360 nan 0.000 0.420 223 V N 2.428 122.222 119.914 -0.200 0.000 2.638 223 V HA 0.289 4.409 4.120 -0.001 0.000 0.306 223 V C -1.130 174.909 176.094 -0.091 0.000 1.052 223 V CA -0.859 61.332 62.300 -0.180 0.000 0.885 223 V CB 1.748 33.397 31.823 -0.290 0.000 0.999 223 V HN 0.410 nan 8.190 nan 0.000 0.424 224 L N 4.160 125.369 121.223 -0.024 0.000 2.319 224 L HA 0.942 5.282 4.340 -0.001 0.000 0.281 224 L C 0.218 177.136 176.870 0.080 0.000 1.005 224 L CA 0.234 55.115 54.840 0.068 0.000 0.828 224 L CB 1.414 43.544 42.059 0.119 0.000 1.227 224 L HN 0.740 nan 8.230 nan 0.000 0.415 225 G N 4.292 113.179 108.800 0.146 0.000 2.415 225 G HA2 0.638 4.597 3.960 -0.001 0.000 0.327 225 G HA3 0.638 4.597 3.960 -0.001 0.000 0.327 225 G C -1.656 173.194 174.900 -0.083 0.000 1.182 225 G CA -0.503 44.614 45.100 0.029 0.000 0.924 225 G HN 0.499 nan 8.290 nan 0.000 0.470 226 V N 1.339 121.141 119.914 -0.187 0.000 2.569 226 V HA 0.473 4.592 4.120 -0.001 0.000 0.301 226 V C -0.014 176.027 176.094 -0.090 0.000 1.044 226 V CA -0.829 61.392 62.300 -0.132 0.000 0.874 226 V CB 1.500 33.212 31.823 -0.185 0.000 1.002 226 V HN 0.740 nan 8.190 nan 0.000 0.424 227 S N 4.258 120.007 115.700 0.081 0.000 2.617 227 S HA 0.758 5.227 4.470 -0.001 0.000 0.283 227 S C -0.620 174.225 174.600 0.409 0.000 1.189 227 S CA -0.455 57.872 58.200 0.212 0.000 1.036 227 S CB 1.662 64.957 63.200 0.157 0.000 1.014 227 S HN 0.618 nan 8.310 nan 0.000 0.522 228 L N 3.525 125.032 121.223 0.472 0.000 2.319 228 L HA 0.531 4.871 4.340 -0.001 0.000 0.281 228 L C -0.959 176.006 176.870 0.159 0.000 1.005 228 L CA -0.495 54.491 54.840 0.244 0.000 0.828 228 L CB 1.133 43.172 42.059 -0.034 0.000 1.227 228 L HN 0.411 nan 8.230 nan 0.000 0.415 229 V N 4.863 124.841 119.914 0.106 0.000 2.421 229 V HA 0.122 4.242 4.120 -0.001 0.000 0.271 229 V C 1.431 177.560 176.094 0.060 0.000 1.031 229 V CA 0.716 63.070 62.300 0.090 0.000 1.032 229 V CB 0.338 32.202 31.823 0.069 0.000 1.009 229 V HN 0.969 nan 8.190 nan 0.000 0.477 230 T N 0.731 115.333 114.554 0.080 0.000 3.060 230 T HA 0.157 4.507 4.350 -0.001 0.000 0.249 230 T C 0.483 175.217 174.700 0.057 0.000 1.079 230 T CA 0.078 62.215 62.100 0.062 0.000 1.013 230 T CB -0.159 68.765 68.868 0.094 0.000 0.975 230 T HN 0.757 nan 8.240 nan 0.000 0.518 231 N N 0.201 118.938 118.700 0.062 0.000 3.521 231 N HA 0.163 4.902 4.740 -0.001 0.000 0.228 231 N C -1.638 173.901 175.510 0.048 0.000 1.328 231 N CA -0.820 52.257 53.050 0.045 0.000 0.907 231 N CB 0.662 39.176 38.487 0.044 0.000 1.487 231 N HN 0.106 nan 8.380 nan 0.000 0.503 232 L N 0.890 122.132 121.223 0.032 0.000 2.371 232 L HA 0.552 4.892 4.340 -0.001 0.000 0.272 232 L C 1.377 178.268 176.870 0.035 0.000 1.124 232 L CA -0.740 54.118 54.840 0.030 0.000 0.816 232 L CB 0.847 42.918 42.059 0.019 0.000 1.129 232 L HN 0.826 nan 8.230 nan 0.000 0.448 233 A N 2.456 125.299 122.820 0.038 0.000 2.507 233 A HA 0.400 4.719 4.320 -0.001 0.000 0.235 233 A C 0.581 178.185 177.584 0.033 0.000 1.070 233 A CA 0.036 52.099 52.037 0.043 0.000 0.768 233 A CB 0.127 19.145 19.000 0.031 0.000 1.011 233 A HN 0.857 nan 8.150 nan 0.000 0.502 234 A N 0.506 123.351 122.820 0.042 0.000 2.565 234 A HA 0.457 4.776 4.320 -0.001 0.000 0.237 234 A C 1.717 179.311 177.584 0.017 0.000 1.053 234 A CA 0.995 53.048 52.037 0.028 0.000 0.755 234 A CB -0.884 18.142 19.000 0.043 0.000 0.980 234 A HN 2.802 nan 8.150 nan 0.000 0.506 235 G N 1.321 110.126 108.800 0.009 0.000 2.176 235 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.253 235 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.253 235 G C 0.760 175.663 174.900 0.005 0.000 0.979 235 G CA 0.620 45.724 45.100 0.006 0.000 0.641 235 G HN 0.709 nan 8.290 nan 0.000 0.530 236 I N 1.123 121.697 120.570 0.007 0.000 2.339 236 I HA -0.033 4.136 4.170 -0.001 0.000 0.245 236 I C 3.002 179.121 176.117 0.004 0.000 1.096 236 I CA 2.002 63.306 61.300 0.006 0.000 1.408 236 I CB -0.501 37.505 38.000 0.010 0.000 1.092 236 I HN 0.366 nan 8.210 nan 0.000 0.423 237 T N -1.746 112.810 114.554 0.003 0.000 2.995 237 T HA 0.087 4.436 4.350 -0.001 0.000 0.269 237 T C 1.653 176.352 174.700 -0.002 0.000 1.091 237 T CA 0.912 63.012 62.100 0.000 0.000 1.128 237 T CB 0.129 68.995 68.868 -0.002 0.000 0.891 237 T HN 0.556 nan 8.240 nan 0.000 0.492 238 G N 0.466 109.265 108.800 -0.002 0.000 2.175 238 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.244 238 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.244 238 G C -0.220 174.676 174.900 -0.006 0.000 0.982 238 G CA 0.100 45.198 45.100 -0.003 0.000 0.641 238 G HN 0.629 nan 8.290 nan 0.000 0.527 239 E N 0.535 120.731 120.200 -0.008 0.000 2.336 239 E HA 0.535 4.884 4.350 -0.001 0.000 0.267 239 E C -2.239 174.351 176.600 -0.016 0.000 0.906 239 E CA -1.520 54.873 56.400 -0.011 0.000 0.781 239 E CB 2.105 31.798 29.700 -0.011 0.000 1.261 239 E HN 0.205 nan 8.360 nan 0.000 0.436 240 P HA 0.164 nan 4.420 nan 0.000 0.272 240 P C 0.094 177.368 177.300 -0.043 0.000 1.240 240 P CA -0.256 62.825 63.100 -0.031 0.000 0.791 240 P CB 0.751 32.432 31.700 -0.033 0.000 0.978 241 L N 0.282 121.464 121.223 -0.069 0.000 2.473 241 L HA 0.195 4.535 4.340 -0.001 0.000 0.268 241 L C 1.108 177.926 176.870 -0.087 0.000 1.215 241 L CA 0.074 54.856 54.840 -0.096 0.000 0.823 241 L CB 0.231 42.178 42.059 -0.186 0.000 1.099 241 L HN 0.439 nan 8.230 nan 0.000 0.483 242 S N -0.726 114.933 115.700 -0.069 0.000 2.640 242 S HA 0.186 4.656 4.470 -0.001 0.000 0.320 242 S C 0.706 175.307 174.600 0.003 0.000 1.097 242 S CA -0.667 57.514 58.200 -0.031 0.000 1.092 242 S CB 0.590 63.779 63.200 -0.019 0.000 0.988 242 S HN 0.739 nan 8.310 nan 0.000 0.470 243 H N 4.408 123.410 119.070 -0.113 0.000 2.319 243 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 243 H C 2.069 177.364 175.328 -0.055 0.000 1.092 243 H CA 1.662 57.650 56.048 -0.101 0.000 1.302 243 H CB 0.039 29.752 29.762 -0.081 0.000 1.373 243 H HN 0.799 nan 8.280 nan 0.000 0.497 244 A N 0.931 123.737 122.820 -0.024 0.000 1.892 244 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 244 A C 2.288 179.844 177.584 -0.047 0.000 1.188 244 A CA 1.964 53.946 52.037 -0.091 0.000 0.631 244 A CB -0.727 18.233 19.000 -0.065 0.000 0.822 244 A HN 0.724 nan 8.150 nan 0.000 0.447 245 E N -0.247 119.942 120.200 -0.017 0.000 2.077 245 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 245 E C 1.882 178.485 176.600 0.005 0.000 0.989 245 E CA 1.457 57.851 56.400 -0.011 0.000 0.800 245 E CB -0.150 29.545 29.700 -0.008 0.000 0.746 245 E HN 0.333 nan 8.360 nan 0.000 0.452 246 V N 1.369 121.303 119.914 0.033 0.000 2.332 246 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 246 V C 2.456 178.584 176.094 0.057 0.000 1.055 246 V CA 1.555 63.897 62.300 0.070 0.000 1.038 246 V CB -0.435 31.466 31.823 0.130 0.000 0.651 246 V HN 0.335 nan 8.190 nan 0.000 0.450 247 L N -0.038 121.204 121.223 0.030 0.000 2.056 247 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 247 L C 2.712 179.566 176.870 -0.025 0.000 1.078 247 L CA 1.481 56.318 54.840 -0.006 0.000 0.749 247 L CB -0.778 41.233 42.059 -0.080 0.000 0.901 247 L HN 0.343 nan 8.230 nan 0.000 0.433 248 A N 0.044 122.844 122.820 -0.034 0.000 1.972 248 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 248 A C 2.538 180.096 177.584 -0.044 0.000 1.169 248 A CA 1.556 53.569 52.037 -0.039 0.000 0.635 248 A CB -0.618 18.360 19.000 -0.036 0.000 0.810 248 A HN 0.397 nan 8.150 nan 0.000 0.446 249 A N -0.383 122.415 122.820 -0.036 0.000 1.883 249 A HA 0.065 4.385 4.320 -0.001 0.000 0.217 249 A C 2.389 179.914 177.584 -0.097 0.000 1.186 249 A CA 2.070 54.075 52.037 -0.052 0.000 0.624 249 A CB -1.324 17.659 19.000 -0.028 0.000 0.822 249 A HN 0.696 nan 8.150 nan 0.000 0.444 250 G N -0.921 107.825 108.800 -0.091 0.000 2.394 250 G HA2 0.101 4.061 3.960 -0.001 0.000 0.214 250 G HA3 0.101 4.061 3.960 -0.001 0.000 0.214 250 G C 1.765 176.591 174.900 -0.124 0.000 1.176 250 G CA 1.290 46.303 45.100 -0.144 0.000 0.786 250 G HN 0.790 nan 8.290 nan 0.000 0.533 251 A N 1.248 124.023 122.820 -0.074 0.000 1.902 251 A HA 0.235 4.555 4.320 -0.001 0.000 0.217 251 A C 2.800 180.345 177.584 -0.066 0.000 1.181 251 A CA 2.358 54.360 52.037 -0.059 0.000 0.623 251 A CB -0.805 18.170 19.000 -0.042 0.000 0.818 251 A HN 0.744 nan 8.150 nan 0.000 0.443 252 A N 0.211 122.989 122.820 -0.069 0.000 1.873 252 A HA -0.061 4.258 4.320 -0.001 0.000 0.215 252 A C 2.339 179.876 177.584 -0.078 0.000 1.186 252 A CA 2.168 54.167 52.037 -0.063 0.000 0.616 252 A CB -0.930 18.037 19.000 -0.055 0.000 0.823 252 A HN 1.072 nan 8.150 nan 0.000 0.442 253 S N -0.288 115.343 115.700 -0.114 0.000 2.650 253 S HA 0.419 4.889 4.470 -0.001 0.000 0.219 253 S C 1.636 176.142 174.600 -0.156 0.000 0.960 253 S CA 0.765 58.882 58.200 -0.138 0.000 0.925 253 S CB -0.332 62.756 63.200 -0.187 0.000 0.775 253 S HN 0.793 nan 8.310 nan 0.000 0.525 254 A N 2.762 125.506 122.820 -0.127 0.000 1.852 254 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 254 A C 2.427 179.975 177.584 -0.060 0.000 1.215 254 A CA 2.528 54.506 52.037 -0.099 0.000 0.641 254 A CB -1.916 17.049 19.000 -0.058 0.000 0.838 254 A HN 0.553 nan 8.150 nan 0.000 0.450 255 T N -0.912 113.618 114.554 -0.040 0.000 2.746 255 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 255 T C 2.050 176.740 174.700 -0.017 0.000 1.039 255 T CA 1.501 63.589 62.100 -0.019 0.000 1.142 255 T CB -0.260 68.599 68.868 -0.016 0.000 0.866 255 T HN 0.537 nan 8.240 nan 0.000 0.444 256 R N 0.292 120.772 120.500 -0.034 0.000 2.075 256 R HA -0.038 4.302 4.340 -0.001 0.000 0.232 256 R C 2.266 178.556 176.300 -0.017 0.000 1.126 256 R CA 1.182 57.266 56.100 -0.026 0.000 0.963 256 R CB -0.184 30.092 30.300 -0.040 0.000 0.858 256 R HN 0.263 nan 8.270 nan 0.000 0.435 257 M N -0.352 119.214 119.600 -0.056 0.000 2.132 257 M HA -0.015 4.464 4.480 -0.001 0.000 0.263 257 M C 2.344 178.716 176.300 0.120 0.000 1.065 257 M CA 1.572 56.859 55.300 -0.023 0.000 1.122 257 M CB -1.279 31.130 32.600 -0.319 0.000 1.365 257 M HN 0.329 nan 8.290 nan 0.000 0.411 258 G N -0.004 108.842 108.800 0.077 0.000 2.418 258 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.217 258 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.217 258 G C 1.670 176.611 174.900 0.069 0.000 1.158 258 G CA 1.223 46.380 45.100 0.096 0.000 0.771 258 G HN 0.533 nan 8.290 nan 0.000 0.545 259 A N 0.414 123.259 122.820 0.043 0.000 1.902 259 A HA 0.077 4.397 4.320 -0.001 0.000 0.217 259 A C 2.347 179.949 177.584 0.030 0.000 1.181 259 A CA 1.690 53.744 52.037 0.027 0.000 0.623 259 A CB -0.454 18.555 19.000 0.015 0.000 0.818 259 A HN 0.456 nan 8.150 nan 0.000 0.443 260 L N 0.015 121.267 121.223 0.050 0.000 2.017 260 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 260 L C 2.291 179.186 176.870 0.042 0.000 1.073 260 L CA 1.801 56.674 54.840 0.054 0.000 0.745 260 L CB -0.630 41.484 42.059 0.092 0.000 0.894 260 L HN 0.410 nan 8.230 nan 0.000 0.432 261 L N -0.551 120.719 121.223 0.078 0.000 2.042 261 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 261 L C 2.694 179.535 176.870 -0.049 0.000 1.076 261 L CA 1.290 56.146 54.840 0.027 0.000 0.749 261 L CB -1.079 41.029 42.059 0.080 0.000 0.893 261 L HN 0.415 nan 8.230 nan 0.000 0.432 262 A N -0.081 122.729 122.820 -0.017 0.000 1.902 262 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 262 A C 1.960 179.504 177.584 -0.067 0.000 1.181 262 A CA 2.204 54.220 52.037 -0.035 0.000 0.623 262 A CB -0.667 18.331 19.000 -0.004 0.000 0.818 262 A HN 0.438 nan 8.150 nan 0.000 0.443 263 D N -0.910 119.459 120.400 -0.052 0.000 2.144 263 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 263 D C 1.804 178.039 176.300 -0.108 0.000 0.978 263 D CA 1.368 55.335 54.000 -0.055 0.000 0.833 263 D CB 0.037 40.822 40.800 -0.025 0.000 0.961 263 D HN 0.152 nan 8.370 nan 0.000 0.470 264 V N 0.461 120.282 119.914 -0.155 0.000 2.270 264 V HA -0.185 3.935 4.120 -0.001 0.000 0.245 264 V C 2.458 178.143 176.094 -0.681 0.000 1.043 264 V CA 1.247 63.384 62.300 -0.271 0.000 1.014 264 V CB -0.406 31.296 31.823 -0.202 0.000 0.645 264 V HN 0.305 nan 8.190 nan 0.000 0.447 265 I N 0.707 120.825 120.570 -0.753 0.000 2.335 265 I HA -0.272 3.897 4.170 -0.001 0.000 0.251 265 I C 2.621 178.495 176.117 -0.405 0.000 1.129 265 I CA 1.456 62.159 61.300 -0.995 0.000 1.402 265 I CB -0.578 37.178 38.000 -0.406 0.000 1.069 265 I HN 0.305 nan 8.210 nan 0.000 0.424 266 A N 0.987 123.705 122.820 -0.170 0.000 1.972 266 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 266 A C 2.342 179.946 177.584 0.034 0.000 1.169 266 A CA 1.444 53.476 52.037 -0.009 0.000 0.635 266 A CB -0.505 18.474 19.000 -0.036 0.000 0.810 266 A HN 0.384 nan 8.150 nan 0.000 0.446 267 R N -1.664 118.825 120.500 -0.018 0.000 2.193 267 R HA 0.088 4.428 4.340 -0.001 0.000 0.213 267 R C 0.126 176.598 176.300 0.286 0.000 1.055 267 R CA -0.038 56.119 56.100 0.095 0.000 0.995 267 R CB -0.231 30.114 30.300 0.076 0.000 0.893 267 R HN 0.411 nan 8.270 nan 0.000 0.459 268 F N 0.000 120.042 119.950 0.153 0.000 2.286 268 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 268 F CA 0.000 58.073 58.000 0.122 0.000 1.383 268 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 268 F HN 0.000 nan 8.300 nan 0.000 0.574