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 1v4x_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTLSDKDKST VKALWGKISK SADAIGADAL GRMLAVYPQT KTYFSHWPDM DATA SEQUENCE SPGSGPVKAH GKKVMGGVAL AVSKIDDLTT GLGDLSELHA FKMRVDPSNF DATA SEQUENCE KILSHCILVV VAKMFPKEFT PDAHVSLDKF LASVALALAE RYR 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 2 T N 0.828 115.383 114.554 0.002 0.000 2.928 2 T HA 0.476 4.826 4.350 0.001 0.000 0.305 2 T C 0.371 175.081 174.700 0.016 0.000 1.035 2 T CA -0.685 61.419 62.100 0.007 0.000 1.145 2 T CB -0.401 68.469 68.868 0.004 0.000 0.963 2 T HN 0.657 nan 8.240 nan 0.000 0.545 3 L N 3.995 125.234 121.223 0.027 0.000 2.319 3 L HA 0.324 4.664 4.340 0.001 0.000 0.280 3 L C 1.325 178.209 176.870 0.023 0.000 1.099 3 L CA -0.789 54.074 54.840 0.038 0.000 0.828 3 L CB 0.686 42.786 42.059 0.068 0.000 1.150 3 L HN 0.967 nan 8.230 nan 0.000 0.442 4 S N 0.737 116.447 115.700 0.017 0.000 2.608 4 S HA 0.096 4.566 4.470 0.001 0.000 0.261 4 S C 0.661 175.264 174.600 0.005 0.000 1.314 4 S CA -0.715 57.490 58.200 0.009 0.000 0.992 4 S CB 1.101 64.304 63.200 0.005 0.000 0.935 4 S HN 0.601 nan 8.310 nan 0.000 0.564 5 D N 0.745 121.145 120.400 0.001 0.000 2.117 5 D HA -0.116 4.524 4.640 0.001 0.000 0.197 5 D C 1.835 178.131 176.300 -0.007 0.000 0.987 5 D CA 1.086 55.084 54.000 -0.003 0.000 0.829 5 D CB -0.270 40.528 40.800 -0.004 0.000 0.961 5 D HN 0.581 nan 8.370 nan 0.000 0.460 6 K N 1.186 121.583 120.400 -0.005 0.000 2.020 6 K HA -0.195 4.125 4.320 0.001 0.000 0.212 6 K C 1.336 177.931 176.600 -0.009 0.000 1.050 6 K CA 1.466 57.748 56.287 -0.008 0.000 0.929 6 K CB -0.292 32.204 32.500 -0.007 0.000 0.714 6 K HN 0.050 nan 8.250 nan 0.000 0.443 7 D N 0.659 121.058 120.400 -0.002 0.000 2.123 7 D HA -0.141 4.499 4.640 0.001 0.000 0.196 7 D C 1.995 178.283 176.300 -0.020 0.000 0.992 7 D CA 1.286 55.288 54.000 0.003 0.000 0.833 7 D CB 0.022 40.839 40.800 0.028 0.000 0.954 7 D HN 0.328 nan 8.370 nan 0.000 0.455 8 K N 0.441 120.829 120.400 -0.021 0.000 2.062 8 K HA -0.057 4.263 4.320 0.001 0.000 0.205 8 K C 2.299 178.862 176.600 -0.062 0.000 1.051 8 K CA 1.210 57.467 56.287 -0.049 0.000 0.941 8 K CB -0.009 32.475 32.500 -0.026 0.000 0.719 8 K HN 0.069 nan 8.250 nan 0.000 0.440 9 S N 0.016 115.693 115.700 -0.037 0.000 2.436 9 S HA -0.075 4.395 4.470 0.001 0.000 0.228 9 S C 1.967 176.547 174.600 -0.033 0.000 1.014 9 S CA 1.251 59.431 58.200 -0.033 0.000 0.950 9 S CB -0.358 62.830 63.200 -0.020 0.000 0.784 9 S HN 0.098 nan 8.310 nan 0.000 0.504 10 T N 2.441 116.976 114.554 -0.032 0.000 2.684 10 T HA -0.044 4.306 4.350 0.001 0.000 0.267 10 T C 1.845 176.521 174.700 -0.039 0.000 1.036 10 T CA 1.638 63.722 62.100 -0.026 0.000 1.148 10 T CB -0.607 68.251 68.868 -0.017 0.000 0.863 10 T HN 0.292 nan 8.240 nan 0.000 0.436 11 V N 1.249 121.109 119.914 -0.090 0.000 2.427 11 V HA -0.154 3.967 4.120 0.001 0.000 0.248 11 V C 2.393 178.412 176.094 -0.125 0.000 1.051 11 V CA 1.596 63.789 62.300 -0.177 0.000 1.048 11 V CB -0.452 31.104 31.823 -0.444 0.000 0.666 11 V HN 0.467 nan 8.190 nan 0.000 0.456 12 K N 0.309 120.648 120.400 -0.101 0.000 2.057 12 K HA -0.066 4.255 4.320 0.001 0.000 0.206 12 K C 2.312 178.928 176.600 0.027 0.000 1.050 12 K CA 1.409 57.682 56.287 -0.023 0.000 0.935 12 K CB -0.420 32.061 32.500 -0.032 0.000 0.715 12 K HN 0.458 nan 8.250 nan 0.000 0.439 13 A N 1.330 124.148 122.820 -0.004 0.000 1.877 13 A HA -0.151 4.169 4.320 0.001 0.000 0.216 13 A C 2.122 179.693 177.584 -0.022 0.000 1.186 13 A CA 1.171 53.201 52.037 -0.011 0.000 0.620 13 A CB -0.562 18.429 19.000 -0.014 0.000 0.822 13 A HN 0.228 nan 8.150 nan 0.000 0.443 14 L N -0.988 120.231 121.223 -0.007 0.000 2.017 14 L HA -0.148 4.192 4.340 0.001 0.000 0.208 14 L C 2.317 179.159 176.870 -0.047 0.000 1.073 14 L CA 2.034 56.862 54.840 -0.020 0.000 0.745 14 L CB -0.644 41.441 42.059 0.044 0.000 0.894 14 L HN 0.685 nan 8.230 nan 0.000 0.432 15 W N 0.390 121.589 121.300 -0.168 0.000 2.338 15 W HA -0.203 4.457 4.660 0.000 0.000 0.304 15 W C 2.002 178.432 176.519 -0.148 0.000 1.212 15 W CA 1.586 58.829 57.345 -0.170 0.000 1.264 15 W CB -0.499 28.857 29.460 -0.173 0.000 1.142 15 W HN 0.384 nan 8.180 nan 0.000 0.512 16 G N 0.877 109.601 108.800 -0.126 0.000 2.469 16 G HA2 -0.309 3.652 3.960 0.001 0.000 0.220 16 G HA3 -0.309 3.652 3.960 0.001 0.000 0.220 16 G C 1.598 176.339 174.900 -0.264 0.000 1.136 16 G CA 1.072 46.062 45.100 -0.184 0.000 0.759 16 G HN 0.239 nan 8.290 nan 0.000 0.562 17 K N 0.124 120.359 120.400 -0.275 0.000 2.116 17 K HA 0.109 4.429 4.320 0.001 0.000 0.203 17 K C 2.410 178.685 176.600 -0.542 0.000 1.052 17 K CA 1.132 57.233 56.287 -0.310 0.000 0.952 17 K CB -0.007 32.348 32.500 -0.242 0.000 0.729 17 K HN 0.643 nan 8.250 nan 0.000 0.446 18 I N -1.410 118.700 120.570 -0.768 0.000 3.941 18 I HA 0.016 4.187 4.170 0.001 0.000 0.321 18 I C 1.975 177.604 176.117 -0.813 0.000 1.284 18 I CA 0.268 60.961 61.300 -1.012 0.000 1.226 18 I CB 0.012 37.347 38.000 -1.107 0.000 1.045 18 I HN -0.116 nan 8.210 nan 0.000 0.420 19 S N 2.794 117.824 115.700 -1.117 0.000 2.419 19 S HA -0.194 4.277 4.470 0.001 0.000 0.233 19 S C 1.836 176.096 174.600 -0.566 0.000 1.016 19 S CA 1.410 58.790 58.200 -1.368 0.000 0.974 19 S CB -0.587 61.741 63.200 -1.453 0.000 0.786 19 S HN 0.622 nan 8.310 nan 0.000 0.492 20 K N 1.718 121.899 120.400 -0.366 0.000 2.283 20 K HA 0.184 4.505 4.320 0.001 0.000 0.202 20 K C 1.257 177.804 176.600 -0.088 0.000 1.048 20 K CA 1.149 57.336 56.287 -0.166 0.000 0.948 20 K CB -0.629 31.807 32.500 -0.107 0.000 0.742 20 K HN 0.315 nan 8.250 nan 0.000 0.458 21 S N 0.010 115.661 115.700 -0.082 0.000 2.601 21 S HA 0.404 4.875 4.470 0.001 0.000 0.244 21 S C 1.389 175.990 174.600 0.001 0.000 1.001 21 S CA -0.073 58.138 58.200 0.017 0.000 0.984 21 S CB 0.527 63.836 63.200 0.181 0.000 0.842 21 S HN 0.436 nan 8.310 nan 0.000 0.474 22 A N 2.435 125.221 122.820 -0.057 0.000 1.917 22 A HA -0.207 4.114 4.320 0.001 0.000 0.219 22 A C 1.792 179.422 177.584 0.077 0.000 1.182 22 A CA 1.928 53.991 52.037 0.042 0.000 0.633 22 A CB -0.507 18.570 19.000 0.128 0.000 0.819 22 A HN 0.371 nan 8.150 nan 0.000 0.448 23 D N -0.032 120.398 120.400 0.049 0.000 2.097 23 D HA -0.060 4.580 4.640 0.001 0.000 0.195 23 D C 2.219 178.539 176.300 0.034 0.000 0.989 23 D CA 1.678 55.704 54.000 0.043 0.000 0.827 23 D CB -0.513 40.305 40.800 0.029 0.000 0.966 23 D HN 0.453 nan 8.370 nan 0.000 0.456 24 A N 0.621 123.458 122.820 0.027 0.000 1.929 24 A HA -0.075 4.245 4.320 0.001 0.000 0.216 24 A C 2.379 179.978 177.584 0.026 0.000 1.176 24 A CA 0.654 52.701 52.037 0.017 0.000 0.628 24 A CB -0.617 18.385 19.000 0.003 0.000 0.816 24 A HN 0.178 nan 8.150 nan 0.000 0.444 25 I N -0.139 120.462 120.570 0.052 0.000 2.163 25 I HA -0.241 3.930 4.170 0.001 0.000 0.243 25 I C 2.729 178.873 176.117 0.046 0.000 1.085 25 I CA 1.310 62.646 61.300 0.060 0.000 1.347 25 I CB -0.873 37.187 38.000 0.099 0.000 1.044 25 I HN 0.386 nan 8.210 nan 0.000 0.408 26 G N 0.581 109.414 108.800 0.055 0.000 2.421 26 G HA2 -0.240 3.720 3.960 0.001 0.000 0.216 26 G HA3 -0.240 3.720 3.960 0.001 0.000 0.216 26 G C 1.893 176.806 174.900 0.022 0.000 1.171 26 G CA 0.917 46.040 45.100 0.038 0.000 0.775 26 G HN 0.501 nan 8.290 nan 0.000 0.543 27 A N 0.762 123.595 122.820 0.022 0.000 1.883 27 A HA -0.123 4.197 4.320 0.001 0.000 0.217 27 A C 2.133 179.725 177.584 0.012 0.000 1.186 27 A CA 2.348 54.395 52.037 0.017 0.000 0.624 27 A CB -0.569 18.436 19.000 0.009 0.000 0.822 27 A HN 0.356 nan 8.150 nan 0.000 0.444 28 D N -0.603 119.801 120.400 0.007 0.000 2.123 28 D HA 0.056 4.697 4.640 0.001 0.000 0.200 28 D C 2.093 178.397 176.300 0.005 0.000 0.976 28 D CA 1.403 55.403 54.000 0.001 0.000 0.831 28 D CB -0.224 40.570 40.800 -0.010 0.000 0.974 28 D HN 0.314 nan 8.370 nan 0.000 0.469 29 A N 0.056 122.881 122.820 0.007 0.000 1.898 29 A HA -0.070 4.250 4.320 0.001 0.000 0.216 29 A C 2.222 179.821 177.584 0.025 0.000 1.181 29 A CA 0.977 53.020 52.037 0.010 0.000 0.620 29 A CB -0.770 18.233 19.000 0.006 0.000 0.819 29 A HN 0.337 nan 8.150 nan 0.000 0.442 30 L N -0.201 121.034 121.223 0.020 0.000 2.056 30 L HA 0.013 4.353 4.340 0.001 0.000 0.207 30 L C 2.535 179.409 176.870 0.007 0.000 1.078 30 L CA 1.935 56.783 54.840 0.014 0.000 0.749 30 L CB -0.736 41.334 42.059 0.019 0.000 0.901 30 L HN 0.344 nan 8.230 nan 0.000 0.433 31 G N -1.005 107.804 108.800 0.015 0.000 2.442 31 G HA2 -0.268 3.693 3.960 0.001 0.000 0.219 31 G HA3 -0.268 3.693 3.960 0.001 0.000 0.219 31 G C 1.743 176.659 174.900 0.028 0.000 1.141 31 G CA 0.815 45.925 45.100 0.015 0.000 0.763 31 G HN 0.345 nan 8.290 nan 0.000 0.554 32 R N -0.723 119.800 120.500 0.040 0.000 2.090 32 R HA 0.175 4.515 4.340 0.001 0.000 0.228 32 R C 2.539 178.923 176.300 0.139 0.000 1.110 32 R CA 1.078 57.217 56.100 0.065 0.000 0.973 32 R CB -0.356 29.978 30.300 0.057 0.000 0.869 32 R HN 0.417 nan 8.270 nan 0.000 0.440 33 M N 0.985 120.675 119.600 0.151 0.000 2.065 33 M HA -0.218 4.263 4.480 0.001 0.000 0.259 33 M C 1.910 178.335 176.300 0.210 0.000 1.071 33 M CA 1.839 57.277 55.300 0.230 0.000 1.109 33 M CB -0.135 32.543 32.600 0.131 0.000 1.313 33 M HN 0.134 nan 8.290 nan 0.000 0.408 34 L N 0.233 121.510 121.223 0.090 0.000 2.013 34 L HA -0.231 4.110 4.340 0.001 0.000 0.212 34 L C 2.730 179.641 176.870 0.069 0.000 1.073 34 L CA 1.650 56.526 54.840 0.060 0.000 0.753 34 L CB -1.053 40.995 42.059 -0.020 0.000 0.890 34 L HN 0.486 nan 8.230 nan 0.000 0.432 35 A N -0.917 121.933 122.820 0.049 0.000 1.903 35 A HA -0.023 4.297 4.320 0.001 0.000 0.213 35 A C 2.208 179.777 177.584 -0.025 0.000 1.185 35 A CA 1.042 53.088 52.037 0.015 0.000 0.628 35 A CB -0.513 18.490 19.000 0.006 0.000 0.830 35 A HN 0.165 nan 8.150 nan 0.000 0.446 36 V N -1.822 118.063 119.914 -0.049 0.000 2.591 36 V HA -0.090 4.030 4.120 0.001 0.000 0.249 36 V C 0.411 176.186 176.094 -0.531 0.000 1.053 36 V CA 0.982 63.114 62.300 -0.281 0.000 1.068 36 V CB -0.826 30.805 31.823 -0.321 0.000 0.689 36 V HN 0.598 nan 8.190 nan 0.000 0.462 37 Y N 0.351 120.682 120.300 0.053 0.000 2.658 37 Y HA 0.373 4.923 4.550 0.000 0.000 0.362 37 Y C -1.717 174.218 175.900 0.057 0.000 1.017 37 Y CA -2.257 55.876 58.100 0.055 0.000 1.134 37 Y CB 0.728 39.230 38.460 0.069 0.000 1.144 37 Y HN 0.110 nan 8.280 nan 0.000 0.655 38 P HA -0.232 nan 4.420 nan 0.000 0.228 38 P C 1.159 178.521 177.300 0.103 0.000 1.151 38 P CA 1.172 64.329 63.100 0.094 0.000 0.770 38 P CB 0.419 32.147 31.700 0.045 0.000 0.786 39 Q N 1.026 120.898 119.800 0.120 0.000 2.173 39 Q HA -0.198 4.142 4.340 0.001 0.000 0.208 39 Q C 1.616 177.708 176.000 0.153 0.000 0.989 39 Q CA 2.731 58.601 55.803 0.111 0.000 0.872 39 Q CB -2.457 26.349 28.738 0.114 0.000 0.909 39 Q HN 0.350 nan 8.270 nan 0.000 0.420 40 T N -1.843 112.844 114.554 0.223 0.000 3.072 40 T HA 0.033 4.383 4.350 0.001 0.000 0.266 40 T C 1.596 176.538 174.700 0.403 0.000 1.127 40 T CA 0.828 63.136 62.100 0.346 0.000 1.107 40 T CB -0.028 69.026 68.868 0.310 0.000 0.910 40 T HN 0.338 nan 8.240 nan 0.000 0.513 41 K N 1.290 121.830 120.400 0.232 0.000 2.362 41 K HA -0.061 4.260 4.320 0.001 0.000 0.200 41 K C 2.505 179.171 176.600 0.110 0.000 1.046 41 K CA 1.541 57.946 56.287 0.196 0.000 0.952 41 K CB -0.372 32.183 32.500 0.091 0.000 0.753 41 K HN 0.690 nan 8.250 nan 0.000 0.466 42 T N -1.864 112.680 114.554 -0.017 0.000 2.962 42 T HA -0.144 4.207 4.350 0.001 0.000 0.270 42 T C 1.478 175.896 174.700 -0.469 0.000 1.088 42 T CA 0.879 62.822 62.100 -0.262 0.000 1.127 42 T CB -0.322 68.310 68.868 -0.394 0.000 0.883 42 T HN 0.215 nan 8.240 nan 0.000 0.493 43 Y N -0.143 120.065 120.300 -0.152 0.000 2.490 43 Y HA 0.407 4.958 4.550 0.001 0.000 0.281 43 Y C 0.799 176.141 175.900 -0.931 0.000 1.174 43 Y CA -0.536 57.276 58.100 -0.479 0.000 1.295 43 Y CB -0.057 38.049 38.460 -0.590 0.000 1.062 43 Y HN 0.246 nan 8.280 nan 0.000 0.522 44 F N -1.898 117.817 119.950 -0.393 0.000 2.735 44 F HA 0.146 4.672 4.527 -0.001 0.000 0.308 44 F C 1.867 177.194 175.800 -0.788 0.000 1.112 44 F CA -0.254 57.185 58.000 -0.936 0.000 1.235 44 F CB -0.058 38.441 39.000 -0.835 0.000 1.027 44 F HN -0.071 nan 8.300 nan 0.000 0.528 45 S N -0.884 114.615 115.700 -0.335 0.000 2.469 45 S HA -0.241 4.230 4.470 0.001 0.000 0.238 45 S C 1.485 176.050 174.600 -0.058 0.000 0.998 45 S CA 1.459 59.585 58.200 -0.123 0.000 0.957 45 S CB -1.114 62.053 63.200 -0.055 0.000 0.764 45 S HN 0.679 nan 8.310 nan 0.000 0.514 46 H N -1.881 117.153 119.070 -0.060 0.000 2.546 46 H HA 0.209 4.765 4.556 0.001 0.000 0.277 46 H C -0.128 175.372 175.328 0.288 0.000 1.004 46 H CA 0.119 56.205 56.048 0.064 0.000 1.231 46 H CB -0.303 29.482 29.762 0.037 0.000 1.382 46 H HN 0.397 nan 8.280 nan 0.000 0.580 47 W N 2.949 124.222 121.300 -0.045 0.000 2.351 47 W HA 0.237 4.898 4.660 0.001 0.000 0.311 47 W C -1.423 175.106 176.519 0.017 0.000 1.168 47 W CA -3.436 53.912 57.345 0.006 0.000 1.200 47 W CB 0.691 30.147 29.460 -0.007 0.000 1.221 47 W HN 0.060 nan 8.180 nan 0.000 0.519 48 P HA -0.165 nan 4.420 nan 0.000 0.215 48 P C 0.006 177.377 177.300 0.119 0.000 1.157 48 P CA 1.691 64.868 63.100 0.130 0.000 0.868 48 P CB 0.594 32.341 31.700 0.078 0.000 0.788 49 D N -1.093 119.382 120.400 0.124 0.000 2.575 49 D HA 0.271 4.912 4.640 0.001 0.000 0.250 49 D C 0.281 176.653 176.300 0.120 0.000 1.279 49 D CA -0.381 53.672 54.000 0.087 0.000 0.925 49 D CB 0.904 41.726 40.800 0.037 0.000 1.261 49 D HN -0.152 nan 8.370 nan 0.000 0.567 50 M N 1.305 120.981 119.600 0.126 0.000 2.383 50 M HA 0.070 4.550 4.480 0.001 0.000 0.247 50 M C 0.781 177.124 176.300 0.072 0.000 1.117 50 M CA -0.248 55.136 55.300 0.140 0.000 0.995 50 M CB 0.350 33.023 32.600 0.122 0.000 1.480 50 M HN 0.344 nan 8.290 nan 0.000 0.485 51 S N 0.656 116.386 115.700 0.049 0.000 2.584 51 S HA 0.275 4.745 4.470 0.001 0.000 0.270 51 S C -2.526 172.085 174.600 0.018 0.000 1.346 51 S CA -1.267 56.950 58.200 0.027 0.000 1.018 51 S CB -0.324 62.887 63.200 0.019 0.000 0.899 51 S HN 0.005 nan 8.310 nan 0.000 0.542 52 P HA 0.231 nan 4.420 nan 0.000 0.262 52 P C 1.056 178.355 177.300 -0.002 0.000 1.182 52 P CA 1.366 64.469 63.100 0.005 0.000 0.761 52 P CB -0.003 31.698 31.700 0.001 0.000 0.795 53 G N 2.014 110.810 108.800 -0.005 0.000 2.179 53 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 53 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 53 G C 0.431 175.317 174.900 -0.022 0.000 0.977 53 G CA 0.315 45.407 45.100 -0.013 0.000 0.641 53 G HN 0.812 nan 8.290 nan 0.000 0.533 54 S N -0.136 115.549 115.700 -0.023 0.000 2.589 54 S HA 0.531 5.001 4.470 0.001 0.000 0.265 54 S C 1.908 176.460 174.600 -0.080 0.000 1.342 54 S CA 0.632 58.807 58.200 -0.042 0.000 1.005 54 S CB 1.332 64.514 63.200 -0.030 0.000 0.909 54 S HN 1.541 nan 8.310 nan 0.000 0.555 55 G N 1.656 110.397 108.800 -0.100 0.000 2.514 55 G HA2 -0.128 3.833 3.960 0.001 0.000 0.217 55 G HA3 -0.128 3.833 3.960 0.001 0.000 0.217 55 G C -0.998 173.762 174.900 -0.233 0.000 1.198 55 G CA 0.968 45.988 45.100 -0.133 0.000 0.780 55 G HN 0.681 nan 8.290 nan 0.000 0.565 56 P HA -0.005 nan 4.420 nan 0.000 0.217 56 P C 2.102 178.997 177.300 -0.675 0.000 1.150 56 P CA 0.644 63.230 63.100 -0.857 0.000 0.832 56 P CB -0.035 30.868 31.700 -1.329 0.000 0.787 57 V N 0.381 120.129 119.914 -0.277 0.000 2.307 57 V HA -0.251 3.870 4.120 0.001 0.000 0.245 57 V C 2.202 178.294 176.094 -0.003 0.000 1.045 57 V CA 1.820 64.108 62.300 -0.021 0.000 1.024 57 V CB -1.001 30.839 31.823 0.028 0.000 0.651 57 V HN 0.158 nan 8.190 nan 0.000 0.449 58 K N 0.555 120.928 120.400 -0.044 0.000 2.063 58 K HA -0.159 4.162 4.320 0.001 0.000 0.208 58 K C 2.299 178.899 176.600 -0.001 0.000 1.048 58 K CA 1.590 57.866 56.287 -0.018 0.000 0.928 58 K CB -0.462 32.021 32.500 -0.028 0.000 0.713 58 K HN 0.472 nan 8.250 nan 0.000 0.442 59 A N 1.106 123.903 122.820 -0.039 0.000 1.898 59 A HA -0.208 4.112 4.320 0.001 0.000 0.216 59 A C 2.010 179.674 177.584 0.132 0.000 1.181 59 A CA 1.732 53.772 52.037 0.005 0.000 0.620 59 A CB -0.655 18.302 19.000 -0.073 0.000 0.819 59 A HN 0.324 nan 8.150 nan 0.000 0.442 60 H N -0.397 118.713 119.070 0.067 0.000 2.403 60 H HA 0.069 4.625 4.556 0.000 0.000 0.298 60 H C 2.192 177.644 175.328 0.207 0.000 1.059 60 H CA 1.305 57.511 56.048 0.263 0.000 1.363 60 H CB -0.634 29.516 29.762 0.647 0.000 1.410 60 H HN 0.333 nan 8.280 nan 0.000 0.528 61 G N 0.695 109.534 108.800 0.066 0.000 2.469 61 G HA2 -0.358 3.603 3.960 0.001 0.000 0.219 61 G HA3 -0.358 3.603 3.960 0.001 0.000 0.219 61 G C 1.748 176.644 174.900 -0.007 0.000 1.150 61 G CA 0.976 46.069 45.100 -0.012 0.000 0.763 61 G HN 0.458 nan 8.290 nan 0.000 0.561 62 K N 0.615 121.033 120.400 0.031 0.000 2.063 62 K HA -0.110 4.210 4.320 0.001 0.000 0.208 62 K C 2.492 179.124 176.600 0.054 0.000 1.048 62 K CA 1.442 57.758 56.287 0.049 0.000 0.928 62 K CB -0.200 32.332 32.500 0.053 0.000 0.713 62 K HN 0.246 nan 8.250 nan 0.000 0.442 63 K N 0.255 120.692 120.400 0.061 0.000 2.032 63 K HA -0.121 4.200 4.320 0.001 0.000 0.209 63 K C 2.096 178.710 176.600 0.023 0.000 1.048 63 K CA 1.555 57.890 56.287 0.081 0.000 0.927 63 K CB -0.147 32.472 32.500 0.199 0.000 0.712 63 K HN 0.002 nan 8.250 nan 0.000 0.441 64 V N 1.416 121.275 119.914 -0.091 0.000 2.295 64 V HA -0.258 3.862 4.120 0.001 0.000 0.246 64 V C 2.333 178.417 176.094 -0.015 0.000 1.049 64 V CA 1.522 63.775 62.300 -0.078 0.000 1.024 64 V CB -0.327 31.409 31.823 -0.144 0.000 0.648 64 V HN 0.340 nan 8.190 nan 0.000 0.447 65 M N 0.478 120.092 119.600 0.023 0.000 2.213 65 M HA -0.054 4.427 4.480 0.001 0.000 0.263 65 M C 2.260 178.626 176.300 0.109 0.000 1.062 65 M CA 1.748 57.105 55.300 0.095 0.000 1.105 65 M CB -1.926 30.768 32.600 0.158 0.000 1.385 65 M HN 0.423 nan 8.290 nan 0.000 0.417 66 G N -0.377 108.476 108.800 0.089 0.000 2.440 66 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 66 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 66 G C 1.594 176.511 174.900 0.028 0.000 1.154 66 G CA 1.072 46.221 45.100 0.081 0.000 0.767 66 G HN 0.548 nan 8.290 nan 0.000 0.552 67 G N 0.373 109.177 108.800 0.006 0.000 2.418 67 G HA2 -0.151 3.809 3.960 0.001 0.000 0.217 67 G HA3 -0.151 3.809 3.960 0.001 0.000 0.217 67 G C 1.776 176.615 174.900 -0.102 0.000 1.158 67 G CA 1.250 46.327 45.100 -0.039 0.000 0.771 67 G HN 0.333 nan 8.290 nan 0.000 0.545 68 V N 1.583 121.426 119.914 -0.119 0.000 2.358 68 V HA -0.112 4.008 4.120 0.001 0.000 0.246 68 V C 3.338 179.186 176.094 -0.410 0.000 1.047 68 V CA 1.899 64.076 62.300 -0.205 0.000 1.035 68 V CB -0.945 30.784 31.823 -0.158 0.000 0.658 68 V HN 0.482 nan 8.190 nan 0.000 0.452 69 A N 0.110 122.687 122.820 -0.405 0.000 1.892 69 A HA -0.272 4.049 4.320 0.001 0.000 0.218 69 A C 2.203 179.651 177.584 -0.226 0.000 1.188 69 A CA 2.448 54.261 52.037 -0.374 0.000 0.631 69 A CB -0.700 18.383 19.000 0.139 0.000 0.822 69 A HN 0.463 nan 8.150 nan 0.000 0.447 70 L N -0.295 120.862 121.223 -0.109 0.000 2.017 70 L HA -0.086 4.255 4.340 0.001 0.000 0.208 70 L C 2.726 179.547 176.870 -0.081 0.000 1.073 70 L CA 2.385 57.185 54.840 -0.067 0.000 0.745 70 L CB -0.958 41.078 42.059 -0.038 0.000 0.894 70 L HN 0.372 nan 8.230 nan 0.000 0.432 71 A N -1.035 121.732 122.820 -0.088 0.000 1.917 71 A HA -0.213 4.108 4.320 0.001 0.000 0.219 71 A C 2.290 179.934 177.584 0.099 0.000 1.182 71 A CA 2.323 54.354 52.037 -0.011 0.000 0.633 71 A CB -1.271 17.685 19.000 -0.074 0.000 0.819 71 A HN 0.350 nan 8.150 nan 0.000 0.448 72 V N -0.588 119.273 119.914 -0.088 0.000 2.343 72 V HA -0.202 3.918 4.120 0.001 0.000 0.247 72 V C 2.786 178.779 176.094 -0.169 0.000 1.051 72 V CA 2.310 64.419 62.300 -0.319 0.000 1.036 72 V CB -0.673 30.675 31.823 -0.792 0.000 0.654 72 V HN 0.672 nan 8.190 nan 0.000 0.451 73 S N -0.759 114.867 115.700 -0.123 0.000 2.402 73 S HA -0.114 4.356 4.470 0.001 0.000 0.229 73 S C 1.624 176.208 174.600 -0.026 0.000 1.021 73 S CA 1.002 59.172 58.200 -0.051 0.000 0.974 73 S CB -0.111 63.075 63.200 -0.024 0.000 0.800 73 S HN 0.457 nan 8.310 nan 0.000 0.484 74 K N 1.283 121.671 120.400 -0.019 0.000 2.493 74 K HA 0.287 4.608 4.320 0.001 0.000 0.207 74 K C 1.248 177.857 176.600 0.016 0.000 1.033 74 K CA -0.145 56.139 56.287 -0.005 0.000 1.161 74 K CB -0.313 32.179 32.500 -0.013 0.000 0.873 74 K HN 0.465 nan 8.250 nan 0.000 0.491 75 I N 1.183 121.771 120.570 0.030 0.000 2.335 75 I HA -0.291 3.879 4.170 0.001 0.000 0.251 75 I C 0.913 177.056 176.117 0.043 0.000 1.129 75 I CA 1.544 62.889 61.300 0.074 0.000 1.402 75 I CB 0.284 38.300 38.000 0.027 0.000 1.069 75 I HN 0.076 nan 8.210 nan 0.000 0.424 76 D N 0.439 120.849 120.400 0.016 0.000 2.264 76 D HA -0.126 4.515 4.640 0.001 0.000 0.208 76 D C 0.398 176.703 176.300 0.008 0.000 0.966 76 D CA 1.183 55.190 54.000 0.011 0.000 0.864 76 D CB -0.110 40.692 40.800 0.004 0.000 0.933 76 D HN 0.337 nan 8.370 nan 0.000 0.499 77 D N -0.580 119.824 120.400 0.006 0.000 2.668 77 D HA 0.112 4.753 4.640 0.001 0.000 0.247 77 D C 0.972 177.266 176.300 -0.011 0.000 1.268 77 D CA -0.213 53.785 54.000 -0.002 0.000 0.842 77 D CB 0.065 40.863 40.800 -0.003 0.000 1.399 77 D HN -0.092 nan 8.370 nan 0.000 0.530 78 L N 0.537 121.749 121.223 -0.018 0.000 2.141 78 L HA -0.074 4.266 4.340 0.001 0.000 0.209 78 L C 2.116 178.953 176.870 -0.056 0.000 1.094 78 L CA 1.126 55.938 54.840 -0.047 0.000 0.763 78 L CB -0.224 41.789 42.059 -0.077 0.000 0.908 78 L HN 0.278 nan 8.230 nan 0.000 0.437 79 T N -1.156 113.373 114.554 -0.041 0.000 2.652 79 T HA -0.190 4.161 4.350 0.001 0.000 0.267 79 T C 1.886 176.572 174.700 -0.024 0.000 1.039 79 T CA 2.087 64.167 62.100 -0.034 0.000 1.153 79 T CB -0.320 68.536 68.868 -0.021 0.000 0.863 79 T HN 0.338 nan 8.240 nan 0.000 0.428 80 T N 1.054 115.598 114.554 -0.016 0.000 2.812 80 T HA 0.050 4.400 4.350 0.001 0.000 0.264 80 T C 2.328 177.020 174.700 -0.013 0.000 1.042 80 T CA 1.097 63.191 62.100 -0.009 0.000 1.140 80 T CB -0.877 67.989 68.868 -0.004 0.000 0.870 80 T HN 0.500 nan 8.240 nan 0.000 0.445 81 G N 1.438 110.226 108.800 -0.020 0.000 2.469 81 G HA2 -0.130 3.830 3.960 0.001 0.000 0.220 81 G HA3 -0.130 3.830 3.960 0.001 0.000 0.220 81 G C 1.151 176.032 174.900 -0.031 0.000 1.136 81 G CA 0.588 45.675 45.100 -0.023 0.000 0.759 81 G HN 0.493 nan 8.290 nan 0.000 0.562 82 L N 0.979 122.174 121.223 -0.048 0.000 2.769 82 L HA 0.278 4.619 4.340 0.001 0.000 0.240 82 L C 2.633 179.479 176.870 -0.039 0.000 1.163 82 L CA 0.091 54.894 54.840 -0.062 0.000 0.962 82 L CB 0.398 42.385 42.059 -0.121 0.000 1.258 82 L HN 0.246 nan 8.230 nan 0.000 0.513 83 G N 0.484 109.272 108.800 -0.019 0.000 2.476 83 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 83 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 83 G C 1.049 175.957 174.900 0.013 0.000 1.164 83 G CA 0.960 46.059 45.100 -0.001 0.000 0.768 83 G HN 0.282 nan 8.290 nan 0.000 0.560 84 D N 0.303 120.714 120.400 0.018 0.000 2.117 84 D HA -0.040 4.601 4.640 0.001 0.000 0.197 84 D C 2.581 178.908 176.300 0.044 0.000 0.987 84 D CA 0.379 54.398 54.000 0.032 0.000 0.829 84 D CB -0.281 40.537 40.800 0.030 0.000 0.961 84 D HN 0.285 nan 8.370 nan 0.000 0.460 85 L N 0.302 121.552 121.223 0.045 0.000 2.141 85 L HA -0.123 4.217 4.340 0.001 0.000 0.209 85 L C 2.478 179.445 176.870 0.162 0.000 1.094 85 L CA 0.663 55.567 54.840 0.106 0.000 0.763 85 L CB -0.232 41.863 42.059 0.060 0.000 0.908 85 L HN 0.009 nan 8.230 nan 0.000 0.437 86 S N -0.093 115.635 115.700 0.047 0.000 2.356 86 S HA -0.260 4.210 4.470 0.001 0.000 0.223 86 S C 1.876 176.448 174.600 -0.046 0.000 1.032 86 S CA 1.784 60.006 58.200 0.037 0.000 1.005 86 S CB -0.027 63.175 63.200 0.003 0.000 0.867 86 S HN 0.421 nan 8.310 nan 0.000 0.449 87 E N 0.391 120.566 120.200 -0.042 0.000 2.058 87 E HA -0.140 4.211 4.350 0.001 0.000 0.194 87 E C 1.939 178.495 176.600 -0.074 0.000 0.997 87 E CA 1.334 57.698 56.400 -0.060 0.000 0.801 87 E CB -0.460 29.288 29.700 0.079 0.000 0.746 87 E HN 0.464 nan 8.360 nan 0.000 0.450 88 L N -0.155 121.062 121.223 -0.010 0.000 2.027 88 L HA -0.147 4.194 4.340 0.001 0.000 0.206 88 L C 1.967 178.743 176.870 -0.158 0.000 1.074 88 L CA 2.050 56.859 54.840 -0.051 0.000 0.745 88 L CB -0.486 41.548 42.059 -0.042 0.000 0.898 88 L HN 0.258 nan 8.230 nan 0.000 0.433 89 H N -1.150 117.872 119.070 -0.080 0.000 2.423 89 H HA -0.010 4.546 4.556 0.000 0.000 0.297 89 H C 2.130 177.222 175.328 -0.393 0.000 1.075 89 H CA 1.329 57.355 56.048 -0.036 0.000 1.342 89 H CB -0.254 29.657 29.762 0.248 0.000 1.395 89 H HN 0.481 nan 8.280 nan 0.000 0.530 90 A N -0.040 122.326 122.820 -0.757 0.000 1.873 90 A HA -0.097 4.224 4.320 0.001 0.000 0.215 90 A C 1.288 178.328 177.584 -0.908 0.000 1.186 90 A CA 1.557 52.645 52.037 -1.581 0.000 0.616 90 A CB -0.255 17.643 19.000 -1.837 0.000 0.823 90 A HN 0.335 nan 8.150 nan 0.000 0.442 91 F N -1.614 118.177 119.950 -0.264 0.000 2.740 91 F HA 0.326 4.853 4.527 0.001 0.000 0.304 91 F C 1.901 177.629 175.800 -0.119 0.000 1.098 91 F CA 0.208 58.111 58.000 -0.161 0.000 1.258 91 F CB 0.079 39.006 39.000 -0.121 0.000 1.061 91 F HN 0.096 nan 8.300 nan 0.000 0.598 92 K N 0.008 120.418 120.400 0.018 0.000 2.107 92 K HA 0.050 4.370 4.320 0.001 0.000 0.211 92 K C 1.697 178.263 176.600 -0.056 0.000 1.024 92 K CA 0.852 57.123 56.287 -0.026 0.000 0.953 92 K CB 0.035 32.502 32.500 -0.055 0.000 0.831 92 K HN -0.011 nan 8.250 nan 0.000 0.454 93 M N 0.861 120.399 119.600 -0.103 0.000 2.349 93 M HA 0.076 4.557 4.480 0.001 0.000 0.266 93 M C -0.121 176.185 176.300 0.010 0.000 1.076 93 M CA 0.854 56.107 55.300 -0.078 0.000 1.126 93 M CB 0.047 32.548 32.600 -0.164 0.000 1.392 93 M HN 0.095 nan 8.290 nan 0.000 0.440 94 R N 0.032 120.517 120.500 -0.026 0.000 3.264 94 R HA -0.122 4.219 4.340 0.001 0.000 0.251 94 R C -1.038 175.357 176.300 0.158 0.000 0.971 94 R CA -0.096 56.026 56.100 0.037 0.000 0.658 94 R CB -2.794 27.543 30.300 0.061 0.000 1.095 94 R HN 0.194 nan 8.270 nan 0.000 0.443 95 V N 1.781 121.719 119.914 0.040 0.000 2.450 95 V HA -0.037 4.083 4.120 0.001 0.000 0.281 95 V C 1.188 177.160 176.094 -0.204 0.000 1.019 95 V CA 0.001 62.075 62.300 -0.377 0.000 1.062 95 V CB 0.872 32.422 31.823 -0.454 0.000 0.979 95 V HN 0.224 nan 8.190 nan 0.000 0.477 96 D N 7.973 128.293 120.400 -0.132 0.000 2.570 96 D HA -0.022 4.618 4.640 0.001 0.000 0.243 96 D C -1.417 174.537 176.300 -0.578 0.000 1.171 96 D CA -1.218 52.664 54.000 -0.197 0.000 0.879 96 D CB 1.549 42.328 40.800 -0.036 0.000 1.143 96 D HN 0.289 nan 8.370 nan 0.000 0.511 97 P HA -0.151 nan 4.420 nan 0.000 0.223 97 P C 1.370 178.291 177.300 -0.631 0.000 1.144 97 P CA 1.070 63.568 63.100 -1.005 0.000 0.783 97 P CB 0.058 31.368 31.700 -0.650 0.000 0.771 98 S N -0.806 114.664 115.700 -0.383 0.000 2.400 98 S HA -0.211 4.260 4.470 0.001 0.000 0.232 98 S C 1.821 176.287 174.600 -0.223 0.000 1.025 98 S CA 1.235 59.300 58.200 -0.226 0.000 0.993 98 S CB -1.340 61.777 63.200 -0.138 0.000 0.808 98 S HN 0.181 nan 8.310 nan 0.000 0.478 99 N N 1.148 119.655 118.700 -0.322 0.000 2.381 99 N HA 0.020 4.760 4.740 0.001 0.000 0.182 99 N C 1.384 176.821 175.510 -0.121 0.000 1.025 99 N CA 1.185 54.100 53.050 -0.225 0.000 0.888 99 N CB -0.509 37.843 38.487 -0.224 0.000 0.965 99 N HN 0.584 nan 8.380 nan 0.000 0.438 100 F N 1.813 121.688 119.950 -0.126 0.000 2.134 100 F HA -0.107 4.421 4.527 0.002 0.000 0.299 100 F C 2.502 178.234 175.800 -0.113 0.000 1.097 100 F CA 0.686 58.605 58.000 -0.134 0.000 1.264 100 F CB -0.046 38.846 39.000 -0.179 0.000 1.001 100 F HN -0.057 nan 8.300 nan 0.000 0.479 101 K N 0.626 121.063 120.400 0.061 0.000 2.103 101 K HA -0.175 4.145 4.320 0.001 0.000 0.207 101 K C 1.870 178.451 176.600 -0.031 0.000 1.048 101 K CA 1.404 57.693 56.287 0.003 0.000 0.930 101 K CB -0.312 32.166 32.500 -0.037 0.000 0.716 101 K HN 0.310 nan 8.250 nan 0.000 0.444 102 I N 0.684 121.194 120.570 -0.099 0.000 2.179 102 I HA -0.282 3.889 4.170 0.001 0.000 0.242 102 I C 2.315 178.370 176.117 -0.104 0.000 1.088 102 I CA 0.715 61.876 61.300 -0.233 0.000 1.357 102 I CB -0.225 37.562 38.000 -0.355 0.000 1.051 102 I HN 0.111 nan 8.210 nan 0.000 0.409 103 L N 0.256 121.472 121.223 -0.011 0.000 2.093 103 L HA -0.135 4.206 4.340 0.001 0.000 0.208 103 L C 2.558 179.441 176.870 0.023 0.000 1.085 103 L CA 1.756 56.615 54.840 0.032 0.000 0.755 103 L CB -0.613 41.495 42.059 0.082 0.000 0.904 103 L HN 0.065 nan 8.230 nan 0.000 0.435 104 S N -1.131 114.586 115.700 0.029 0.000 2.359 104 S HA -0.298 4.172 4.470 0.001 0.000 0.224 104 S C 1.961 176.594 174.600 0.055 0.000 1.035 104 S CA 1.573 59.791 58.200 0.030 0.000 1.018 104 S CB -0.628 62.589 63.200 0.029 0.000 0.876 104 S HN 0.779 nan 8.310 nan 0.000 0.448 105 H N 0.535 119.595 119.070 -0.017 0.000 2.352 105 H HA -0.085 4.471 4.556 0.001 0.000 0.299 105 H C 2.138 177.475 175.328 0.014 0.000 1.097 105 H CA 1.826 57.876 56.048 0.004 0.000 1.311 105 H CB -0.783 28.962 29.762 -0.029 0.000 1.377 105 H HN 0.379 nan 8.280 nan 0.000 0.504 106 C N -0.037 119.201 119.300 -0.103 0.000 2.425 106 C HA -0.052 4.409 4.460 0.001 0.000 0.277 106 C C 2.932 177.847 174.990 -0.124 0.000 1.280 106 C CA 0.897 59.845 59.018 -0.117 0.000 1.744 106 C CB -1.046 26.713 27.740 0.032 0.000 1.989 106 C HN 0.603 nan 8.230 nan 0.000 0.491 107 I N 0.600 121.124 120.570 -0.077 0.000 2.226 107 I HA -0.212 3.959 4.170 0.001 0.000 0.245 107 I C 2.375 178.401 176.117 -0.151 0.000 1.100 107 I CA 1.543 62.805 61.300 -0.064 0.000 1.374 107 I CB -0.381 37.616 38.000 -0.005 0.000 1.057 107 I HN 0.327 nan 8.210 nan 0.000 0.413 108 L N -0.216 120.901 121.223 -0.177 0.000 2.046 108 L HA -0.188 4.152 4.340 0.001 0.000 0.208 108 L C 2.605 179.213 176.870 -0.438 0.000 1.077 108 L CA 0.977 55.630 54.840 -0.311 0.000 0.747 108 L CB -0.706 41.282 42.059 -0.120 0.000 0.896 108 L HN 0.083 nan 8.230 nan 0.000 0.432 109 V N -0.566 119.139 119.914 -0.348 0.000 2.332 109 V HA -0.253 3.868 4.120 0.001 0.000 0.248 109 V C 2.421 178.385 176.094 -0.216 0.000 1.055 109 V CA 1.585 63.722 62.300 -0.271 0.000 1.038 109 V CB -0.303 31.358 31.823 -0.271 0.000 0.651 109 V HN 0.210 nan 8.190 nan 0.000 0.450 110 V N -0.457 119.345 119.914 -0.185 0.000 2.427 110 V HA -0.181 3.940 4.120 0.001 0.000 0.248 110 V C 2.397 178.410 176.094 -0.134 0.000 1.051 110 V CA 1.602 63.828 62.300 -0.124 0.000 1.048 110 V CB -0.193 31.589 31.823 -0.068 0.000 0.666 110 V HN 0.414 nan 8.190 nan 0.000 0.456 111 V N 0.462 120.234 119.914 -0.236 0.000 2.343 111 V HA -0.268 3.852 4.120 0.001 0.000 0.247 111 V C 2.689 178.586 176.094 -0.329 0.000 1.051 111 V CA 2.098 64.240 62.300 -0.262 0.000 1.036 111 V CB -1.104 30.422 31.823 -0.493 0.000 0.654 111 V HN 0.565 nan 8.190 nan 0.000 0.451 112 A N -0.575 121.923 122.820 -0.536 0.000 1.898 112 A HA -0.209 4.111 4.320 0.001 0.000 0.216 112 A C 2.373 179.924 177.584 -0.055 0.000 1.181 112 A CA 1.856 53.773 52.037 -0.201 0.000 0.620 112 A CB -0.468 18.507 19.000 -0.043 0.000 0.819 112 A HN 0.435 nan 8.150 nan 0.000 0.442 113 K N -0.770 119.574 120.400 -0.094 0.000 2.057 113 K HA -0.073 4.247 4.320 0.001 0.000 0.207 113 K C 1.854 178.380 176.600 -0.122 0.000 1.049 113 K CA 1.745 57.985 56.287 -0.079 0.000 0.931 113 K CB -0.211 32.241 32.500 -0.080 0.000 0.714 113 K HN 0.549 nan 8.250 nan 0.000 0.440 114 M N -1.093 118.408 119.600 -0.164 0.000 2.501 114 M HA 0.045 4.525 4.480 0.001 0.000 0.261 114 M C -0.071 175.791 176.300 -0.729 0.000 1.129 114 M CA 0.643 55.696 55.300 -0.411 0.000 1.126 114 M CB 0.581 32.930 32.600 -0.418 0.000 1.359 114 M HN -0.075 nan 8.290 nan 0.000 0.471 115 F N -0.313 119.605 119.950 -0.054 0.000 2.566 115 F HA 0.303 4.830 4.527 0.000 0.000 0.347 115 F C -1.850 173.976 175.800 0.044 0.000 1.515 115 F CA -1.827 56.165 58.000 -0.013 0.000 1.103 115 F CB 0.151 39.140 39.000 -0.019 0.000 1.385 115 F HN -0.107 nan 8.300 nan 0.000 0.560 116 P HA -0.176 nan 4.420 nan 0.000 0.218 116 P C 1.192 178.585 177.300 0.156 0.000 1.149 116 P CA 1.485 64.666 63.100 0.134 0.000 0.817 116 P CB 0.364 32.100 31.700 0.060 0.000 0.785 117 K N 0.197 120.675 120.400 0.131 0.000 2.103 117 K HA -0.103 4.218 4.320 0.001 0.000 0.204 117 K C 1.946 178.625 176.600 0.132 0.000 1.052 117 K CA 1.275 57.629 56.287 0.111 0.000 0.945 117 K CB -0.280 32.270 32.500 0.082 0.000 0.722 117 K HN 0.189 nan 8.250 nan 0.000 0.443 118 E N 0.149 120.460 120.200 0.186 0.000 2.230 118 E HA -0.020 4.331 4.350 0.001 0.000 0.192 118 E C 0.241 176.967 176.600 0.210 0.000 0.987 118 E CA 0.295 56.796 56.400 0.167 0.000 0.841 118 E CB 0.005 29.801 29.700 0.161 0.000 0.783 118 E HN 0.136 nan 8.360 nan 0.000 0.481 119 F N 2.574 122.574 119.950 0.083 0.000 2.606 119 F HA 0.107 4.634 4.527 0.000 0.000 0.347 119 F C 0.352 176.201 175.800 0.082 0.000 1.207 119 F CA -0.679 57.364 58.000 0.073 0.000 1.306 119 F CB -0.163 38.878 39.000 0.068 0.000 1.657 119 F HN -0.149 nan 8.300 nan 0.000 0.606 120 T N 0.694 115.193 114.554 -0.091 0.000 2.766 120 T HA 0.183 4.533 4.350 0.001 0.000 0.295 120 T C -1.598 172.964 174.700 -0.230 0.000 1.024 120 T CA -1.448 60.590 62.100 -0.104 0.000 1.018 120 T CB 1.000 69.837 68.868 -0.053 0.000 1.002 120 T HN 0.132 nan 8.240 nan 0.000 0.532 121 P HA -0.073 nan 4.420 nan 0.000 0.216 121 P C 1.081 178.287 177.300 -0.157 0.000 1.150 121 P CA 1.091 64.104 63.100 -0.144 0.000 0.843 121 P CB -0.054 31.590 31.700 -0.093 0.000 0.787 122 D N -0.956 119.375 120.400 -0.114 0.000 2.117 122 D HA -0.138 4.503 4.640 0.001 0.000 0.197 122 D C 1.958 178.207 176.300 -0.086 0.000 0.987 122 D CA 1.378 55.327 54.000 -0.084 0.000 0.829 122 D CB -0.574 40.193 40.800 -0.055 0.000 0.961 122 D HN -0.031 nan 8.370 nan 0.000 0.460 123 A N -0.767 121.980 122.820 -0.122 0.000 1.902 123 A HA -0.222 4.098 4.320 0.001 0.000 0.217 123 A C 2.102 179.613 177.584 -0.121 0.000 1.181 123 A CA 1.916 53.893 52.037 -0.100 0.000 0.623 123 A CB -1.061 17.895 19.000 -0.075 0.000 0.818 123 A HN 0.567 nan 8.150 nan 0.000 0.443 124 H N -1.366 117.387 119.070 -0.528 0.000 2.353 124 H HA -0.077 4.479 4.556 0.000 0.000 0.300 124 H C 2.085 177.349 175.328 -0.107 0.000 1.090 124 H CA 1.391 57.120 56.048 -0.532 0.000 1.327 124 H CB 0.050 29.359 29.762 -0.755 0.000 1.383 124 H HN 0.219 nan 8.280 nan 0.000 0.508 125 V N -0.004 119.889 119.914 -0.036 0.000 2.343 125 V HA -0.221 3.900 4.120 0.001 0.000 0.247 125 V C 2.207 178.333 176.094 0.053 0.000 1.051 125 V CA 2.275 64.552 62.300 -0.037 0.000 1.036 125 V CB -0.302 31.470 31.823 -0.085 0.000 0.654 125 V HN 0.468 nan 8.190 nan 0.000 0.451 126 S N -0.229 115.503 115.700 0.053 0.000 2.371 126 S HA -0.088 4.382 4.470 0.001 0.000 0.224 126 S C 1.698 176.389 174.600 0.153 0.000 1.029 126 S CA 1.498 59.744 58.200 0.076 0.000 0.978 126 S CB -0.301 62.920 63.200 0.035 0.000 0.833 126 S HN 0.490 nan 8.310 nan 0.000 0.466 127 L N 2.217 123.557 121.223 0.194 0.000 2.093 127 L HA -0.073 4.267 4.340 0.001 0.000 0.208 127 L C 1.827 178.889 176.870 0.320 0.000 1.085 127 L CA 1.730 56.749 54.840 0.298 0.000 0.755 127 L CB -0.674 41.603 42.059 0.365 0.000 0.904 127 L HN 0.163 nan 8.230 nan 0.000 0.435 128 D N -0.756 119.819 120.400 0.292 0.000 2.117 128 D HA -0.208 4.432 4.640 0.001 0.000 0.197 128 D C 2.136 178.526 176.300 0.149 0.000 0.987 128 D CA 1.427 55.571 54.000 0.241 0.000 0.829 128 D CB 0.096 41.053 40.800 0.262 0.000 0.961 128 D HN 0.275 nan 8.370 nan 0.000 0.460 129 K N -0.777 119.705 120.400 0.136 0.000 2.026 129 K HA -0.131 4.190 4.320 0.001 0.000 0.208 129 K C 2.163 178.828 176.600 0.109 0.000 1.048 129 K CA 1.062 57.405 56.287 0.093 0.000 0.929 129 K CB -0.419 32.131 32.500 0.083 0.000 0.713 129 K HN 0.228 nan 8.250 nan 0.000 0.439 130 F N 1.849 121.804 119.950 0.008 0.000 2.095 130 F HA -0.208 4.319 4.527 0.001 0.000 0.298 130 F C 1.758 177.533 175.800 -0.041 0.000 1.104 130 F CA 1.354 59.341 58.000 -0.023 0.000 1.232 130 F CB -0.106 38.880 39.000 -0.024 0.000 0.987 130 F HN -0.095 nan 8.300 nan 0.000 0.475 131 L N -0.015 121.101 121.223 -0.179 0.000 2.201 131 L HA -0.131 4.209 4.340 0.001 0.000 0.212 131 L C 2.769 179.497 176.870 -0.238 0.000 1.105 131 L CA 0.847 55.505 54.840 -0.304 0.000 0.775 131 L CB -1.055 40.963 42.059 -0.067 0.000 0.913 131 L HN 0.293 nan 8.230 nan 0.000 0.440 132 A N -0.669 122.076 122.820 -0.124 0.000 1.930 132 A HA -0.150 4.170 4.320 0.001 0.000 0.217 132 A C 2.513 180.012 177.584 -0.142 0.000 1.175 132 A CA 1.829 53.810 52.037 -0.094 0.000 0.627 132 A CB -0.441 18.540 19.000 -0.032 0.000 0.815 132 A HN 0.335 nan 8.150 nan 0.000 0.443 133 S N -0.354 115.242 115.700 -0.174 0.000 2.368 133 S HA -0.119 4.352 4.470 0.001 0.000 0.224 133 S C 1.908 176.338 174.600 -0.284 0.000 1.029 133 S CA 1.339 59.428 58.200 -0.184 0.000 0.988 133 S CB -0.439 62.683 63.200 -0.131 0.000 0.838 133 S HN 0.342 nan 8.310 nan 0.000 0.462 134 V N 2.186 121.822 119.914 -0.463 0.000 2.255 134 V HA -0.261 3.859 4.120 0.001 0.000 0.247 134 V C 2.684 178.519 176.094 -0.432 0.000 1.051 134 V CA 1.861 63.859 62.300 -0.503 0.000 1.018 134 V CB -1.270 30.142 31.823 -0.684 0.000 0.641 134 V HN 0.550 nan 8.190 nan 0.000 0.445 135 A N -0.458 122.139 122.820 -0.371 0.000 1.908 135 A HA -0.226 4.094 4.320 0.001 0.000 0.218 135 A C 2.175 179.636 177.584 -0.205 0.000 1.181 135 A CA 2.248 54.093 52.037 -0.320 0.000 0.627 135 A CB -0.618 18.335 19.000 -0.078 0.000 0.818 135 A HN 0.445 nan 8.150 nan 0.000 0.445 136 L N -0.416 120.715 121.223 -0.154 0.000 2.056 136 L HA -0.031 4.310 4.340 0.001 0.000 0.207 136 L C 2.752 179.553 176.870 -0.114 0.000 1.078 136 L CA 2.062 56.840 54.840 -0.102 0.000 0.749 136 L CB -0.779 41.231 42.059 -0.082 0.000 0.901 136 L HN 0.357 nan 8.230 nan 0.000 0.433 137 A N -0.638 122.084 122.820 -0.162 0.000 1.902 137 A HA -0.187 4.133 4.320 0.001 0.000 0.217 137 A C 2.257 179.750 177.584 -0.152 0.000 1.181 137 A CA 1.969 53.919 52.037 -0.144 0.000 0.623 137 A CB -0.899 18.003 19.000 -0.164 0.000 0.818 137 A HN 0.483 nan 8.150 nan 0.000 0.443 138 L N -0.900 120.155 121.223 -0.281 0.000 2.083 138 L HA -0.184 4.156 4.340 0.001 0.000 0.209 138 L C 2.894 179.784 176.870 0.032 0.000 1.083 138 L CA 1.010 55.664 54.840 -0.311 0.000 0.752 138 L CB -0.454 41.046 42.059 -0.932 0.000 0.899 138 L HN 0.439 nan 8.230 nan 0.000 0.433 139 A N -0.966 121.867 122.820 0.022 0.000 2.209 139 A HA -0.106 4.214 4.320 0.001 0.000 0.212 139 A C 2.073 179.758 177.584 0.167 0.000 1.158 139 A CA 0.687 52.753 52.037 0.048 0.000 0.742 139 A CB -0.229 18.713 19.000 -0.097 0.000 0.790 139 A HN 0.275 nan 8.150 nan 0.000 0.472 140 E N 0.335 120.594 120.200 0.097 0.000 2.085 140 E HA -0.162 4.188 4.350 0.001 0.000 0.194 140 E C 1.430 178.084 176.600 0.090 0.000 0.994 140 E CA 0.915 57.353 56.400 0.062 0.000 0.801 140 E CB -0.140 29.573 29.700 0.021 0.000 0.743 140 E HN 0.296 nan 8.360 nan 0.000 0.453 141 R N -0.358 120.190 120.500 0.080 0.000 2.317 141 R HA 0.062 4.403 4.340 0.001 0.000 0.208 141 R C 1.544 177.745 176.300 -0.165 0.000 0.914 141 R CA -0.016 56.060 56.100 -0.040 0.000 1.060 141 R CB -0.677 29.523 30.300 -0.166 0.000 1.015 141 R HN 0.283 nan 8.270 nan 0.000 0.498 142 Y N 0.629 120.826 120.300 -0.172 0.000 2.263 142 Y HA -0.071 4.479 4.550 0.001 0.000 0.292 142 Y C 1.074 176.955 175.900 -0.032 0.000 1.130 142 Y CA 1.108 59.104 58.100 -0.174 0.000 1.179 142 Y CB 0.304 38.709 38.460 -0.090 0.000 0.998 142 Y HN 0.016 nan 8.280 nan 0.000 0.532 143 R N 0.000 120.601 120.500 0.168 0.000 2.786 143 R HA 0.000 4.340 4.340 0.001 0.000 0.208 143 R CA 0.000 56.183 56.100 0.138 0.000 0.921 143 R CB 0.000 30.372 30.300 0.120 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535