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 1w66_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMAGSIRSK LSAIDVRQLG TVDYRTAWQL QRELADARVA GGADTLLLLE DATA SEQUENCE HPAVYTAGRR TETHERPIDG TPVVDTDRGG KITWHGPGQL VGYPIIGLAE DATA SEQUENCE PLDVVNYVRR LEESLIQVCA DLGLHAGRVD GRSGVWLPGR PARKVAAIGV DATA SEQUENCE RVSRATTLHG FALNCDCDLA AFTAIVPCGI SDAAVTSLSA ELGRTVTVDE DATA SEQUENCE VRATVAAAVC AALDGVLP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 -1 G C 0.000 174.909 174.900 0.015 0.000 0.946 -1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 0 A N -0.588 122.242 122.820 0.016 0.000 2.067 0 A HA 0.166 4.497 4.320 0.017 0.000 0.219 0 A C 2.034 179.632 177.584 0.024 0.000 1.158 0 A CA 2.029 54.079 52.037 0.021 0.000 0.661 0 A CB -0.374 18.639 19.000 0.022 0.000 0.801 0 A HN 0.413 nan 8.150 nan 0.000 0.452 1 M N -0.573 119.038 119.600 0.019 0.000 2.509 1 M HA 0.288 4.779 4.480 0.017 0.000 0.250 1 M C 1.137 177.448 176.300 0.020 0.000 1.132 1 M CA -0.115 55.197 55.300 0.019 0.000 1.080 1 M CB -1.434 31.173 32.600 0.012 0.000 1.408 1 M HN 0.344 nan 8.290 nan 0.000 0.484 2 A N 0.342 123.173 122.820 0.018 0.000 2.313 2 A HA 0.587 4.918 4.320 0.017 0.000 0.261 2 A C 1.089 178.686 177.584 0.021 0.000 1.090 2 A CA 0.422 52.469 52.037 0.017 0.000 0.807 2 A CB -0.442 18.566 19.000 0.014 0.000 1.055 2 A HN 0.635 nan 8.150 nan 0.000 0.492 3 G N -0.763 108.049 108.800 0.020 0.000 2.752 3 G HA2 0.115 4.085 3.960 0.017 0.000 0.234 3 G HA3 0.115 4.085 3.960 0.017 0.000 0.234 3 G C 0.187 175.104 174.900 0.028 0.000 1.367 3 G CA 0.148 45.261 45.100 0.022 0.000 0.879 3 G HN 2.014 nan 8.290 nan 0.000 0.563 4 S N -1.492 114.226 115.700 0.029 0.000 2.503 4 S HA 0.603 5.083 4.470 0.017 0.000 0.301 4 S C 0.984 175.609 174.600 0.041 0.000 1.087 4 S CA 0.086 58.307 58.200 0.036 0.000 1.042 4 S CB 1.524 64.742 63.200 0.030 0.000 1.043 4 S HN 1.382 nan 8.310 nan 0.000 0.489 5 I N 3.724 124.328 120.570 0.056 0.000 3.419 5 I HA 0.250 4.430 4.170 0.017 0.000 0.286 5 I C 0.954 177.093 176.117 0.036 0.000 1.268 5 I CA 0.383 61.720 61.300 0.062 0.000 1.414 5 I CB -0.082 37.987 38.000 0.115 0.000 1.074 5 I HN 0.574 nan 8.210 nan 0.000 0.457 6 R N -0.173 120.346 120.500 0.032 0.000 2.531 6 R HA 0.193 4.543 4.340 0.017 0.000 0.273 6 R C 1.597 177.901 176.300 0.007 0.000 1.070 6 R CA 0.606 56.714 56.100 0.014 0.000 1.112 6 R CB 0.608 30.920 30.300 0.021 0.000 1.049 6 R HN 0.235 nan 8.270 nan 0.000 0.508 7 S N 0.631 116.329 115.700 -0.003 0.000 2.470 7 S HA -0.029 4.452 4.470 0.017 0.000 0.225 7 S C 0.628 175.228 174.600 0.000 0.000 1.006 7 S CA 0.419 58.618 58.200 -0.003 0.000 0.934 7 S CB 0.218 63.413 63.200 -0.009 0.000 0.778 7 S HN 0.558 nan 8.310 nan 0.000 0.517 8 K N 0.612 121.014 120.400 0.002 0.000 2.482 8 K HA 0.461 4.791 4.320 0.017 0.000 0.251 8 K C -1.503 175.102 176.600 0.008 0.000 0.936 8 K CA -0.665 55.624 56.287 0.003 0.000 0.791 8 K CB 1.424 33.924 32.500 0.001 0.000 1.213 8 K HN 0.164 nan 8.250 nan 0.000 0.428 9 L N 3.727 124.955 121.223 0.009 0.000 2.512 9 L HA 0.281 4.631 4.340 0.017 0.000 0.247 9 L C -0.673 176.202 176.870 0.010 0.000 1.204 9 L CA -0.281 54.566 54.840 0.011 0.000 1.153 9 L CB 0.601 42.667 42.059 0.011 0.000 1.415 9 L HN 0.542 nan 8.230 nan 0.000 0.406 10 S N 0.523 116.229 115.700 0.010 0.000 2.600 10 S HA 0.705 5.185 4.470 0.017 0.000 0.300 10 S C 0.160 174.767 174.600 0.012 0.000 1.087 10 S CA -0.722 57.484 58.200 0.009 0.000 0.965 10 S CB 2.078 65.282 63.200 0.006 0.000 1.089 10 S HN 0.459 nan 8.310 nan 0.000 0.496 11 A N 1.684 124.511 122.820 0.011 0.000 2.511 11 A HA 0.389 4.720 4.320 0.017 0.000 0.242 11 A C 0.072 177.665 177.584 0.015 0.000 1.069 11 A CA -0.150 51.895 52.037 0.013 0.000 0.763 11 A CB -0.519 18.487 19.000 0.011 0.000 1.001 11 A HN 0.754 nan 8.150 nan 0.000 0.498 12 I N 1.768 122.350 120.570 0.021 0.000 2.556 12 I HA 0.002 4.182 4.170 0.017 0.000 0.284 12 I C 0.269 176.398 176.117 0.020 0.000 1.114 12 I CA -0.009 61.306 61.300 0.025 0.000 1.418 12 I CB 0.689 38.711 38.000 0.037 0.000 1.394 12 I HN 0.654 nan 8.210 nan 0.000 0.552 13 D N 6.812 127.222 120.400 0.016 0.000 2.352 13 D HA 0.164 4.814 4.640 0.017 0.000 0.245 13 D C -0.631 175.678 176.300 0.014 0.000 1.224 13 D CA -0.117 53.890 54.000 0.012 0.000 0.879 13 D CB 0.707 41.511 40.800 0.007 0.000 1.057 13 D HN 0.065 nan 8.370 nan 0.000 0.491 14 V N 6.068 125.990 119.914 0.013 0.000 2.406 14 V HA 0.342 4.473 4.120 0.017 0.000 0.272 14 V C 0.646 176.742 176.094 0.003 0.000 1.043 14 V CA -0.462 61.846 62.300 0.013 0.000 0.915 14 V CB 0.953 32.785 31.823 0.016 0.000 0.988 14 V HN 0.409 nan 8.190 nan 0.000 0.466 15 R N 4.286 124.784 120.500 -0.003 0.000 2.320 15 R HA 0.375 4.726 4.340 0.017 0.000 0.319 15 R C -0.798 175.488 176.300 -0.023 0.000 0.969 15 R CA -0.649 55.445 56.100 -0.011 0.000 0.857 15 R CB 1.451 31.744 30.300 -0.011 0.000 1.160 15 R HN 0.588 nan 8.270 nan 0.000 0.491 16 Q N 4.349 124.136 119.800 -0.022 0.000 2.472 16 Q HA 0.215 4.565 4.340 0.017 0.000 0.227 16 Q C 0.031 176.010 176.000 -0.036 0.000 1.156 16 Q CA 0.084 55.868 55.803 -0.032 0.000 0.924 16 Q CB 0.711 29.436 28.738 -0.023 0.000 1.354 16 Q HN 0.477 nan 8.270 nan 0.000 0.525 17 L N -0.100 121.093 121.223 -0.051 0.000 2.431 17 L HA 0.539 4.889 4.340 0.017 0.000 0.260 17 L C 1.308 178.143 176.870 -0.057 0.000 1.098 17 L CA -0.645 54.165 54.840 -0.049 0.000 0.800 17 L CB 0.527 42.555 42.059 -0.052 0.000 1.210 17 L HN 0.527 nan 8.230 nan 0.000 0.465 18 G N -0.441 108.331 108.800 -0.046 0.000 3.137 18 G HA2 0.201 4.171 3.960 0.017 0.000 0.163 18 G HA3 0.201 4.171 3.960 0.017 0.000 0.163 18 G C -0.469 174.397 174.900 -0.058 0.000 1.602 18 G CA -0.171 44.902 45.100 -0.045 0.000 1.067 18 G HN 0.480 nan 8.290 nan 0.000 0.568 19 T N 0.592 115.123 114.554 -0.037 0.000 2.733 19 T HA 0.518 4.878 4.350 0.017 0.000 0.294 19 T C -0.693 174.007 174.700 0.000 0.000 0.956 19 T CA -0.060 62.022 62.100 -0.030 0.000 0.987 19 T CB 1.268 70.127 68.868 -0.015 0.000 0.920 19 T HN 0.224 nan 8.240 nan 0.000 0.470 20 V N 3.658 123.586 119.914 0.024 0.000 2.525 20 V HA 0.264 4.394 4.120 0.017 0.000 0.299 20 V C 0.079 176.290 176.094 0.194 0.000 1.034 20 V CA -1.278 61.067 62.300 0.075 0.000 0.863 20 V CB 1.899 33.754 31.823 0.052 0.000 0.999 20 V HN 0.921 nan 8.190 nan 0.000 0.423 21 D N 2.396 122.876 120.400 0.134 0.000 2.506 21 D HA -0.087 4.563 4.640 0.017 0.000 0.234 21 D C 0.947 177.330 176.300 0.139 0.000 1.143 21 D CA 0.467 54.547 54.000 0.133 0.000 0.871 21 D CB 0.551 41.401 40.800 0.083 0.000 1.190 21 D HN 0.559 nan 8.370 nan 0.000 0.459 22 Y N 3.364 123.611 120.300 -0.088 0.000 2.081 22 Y HA -0.302 4.257 4.550 0.015 0.000 0.280 22 Y C 2.343 178.266 175.900 0.037 0.000 1.163 22 Y CA 2.117 60.041 58.100 -0.292 0.000 1.135 22 Y CB -0.139 38.107 38.460 -0.356 0.000 0.970 22 Y HN 0.479 nan 8.280 nan 0.000 0.498 23 R N -0.027 120.568 120.500 0.159 0.000 2.081 23 R HA -0.108 4.242 4.340 0.017 0.000 0.235 23 R C 2.107 178.444 176.300 0.063 0.000 1.131 23 R CA 2.301 58.513 56.100 0.187 0.000 0.960 23 R CB -1.078 29.335 30.300 0.189 0.000 0.856 23 R HN 0.344 nan 8.270 nan 0.000 0.436 24 T N 0.220 114.799 114.554 0.042 0.000 2.746 24 T HA -0.111 4.250 4.350 0.017 0.000 0.267 24 T C 1.753 176.458 174.700 0.008 0.000 1.039 24 T CA 1.523 63.634 62.100 0.018 0.000 1.142 24 T CB -0.465 68.421 68.868 0.029 0.000 0.866 24 T HN 0.434 nan 8.240 nan 0.000 0.444 25 A N 0.555 123.388 122.820 0.021 0.000 1.930 25 A HA -0.076 4.254 4.320 0.017 0.000 0.217 25 A C 2.055 179.598 177.584 -0.069 0.000 1.175 25 A CA 1.179 53.230 52.037 0.024 0.000 0.627 25 A CB -0.921 18.196 19.000 0.195 0.000 0.815 25 A HN 0.643 nan 8.150 nan 0.000 0.443 26 W N 1.047 122.117 121.300 -0.384 0.000 2.358 26 W HA -0.154 4.501 4.660 -0.008 0.000 0.303 26 W C 2.180 178.536 176.519 -0.271 0.000 1.208 26 W CA 1.656 58.745 57.345 -0.428 0.000 1.274 26 W CB -0.775 28.445 29.460 -0.400 0.000 1.138 26 W HN 0.532 nan 8.180 nan 0.000 0.515 27 Q N -0.350 119.411 119.800 -0.065 0.000 2.050 27 Q HA -0.238 4.112 4.340 0.017 0.000 0.202 27 Q C 2.188 178.130 176.000 -0.097 0.000 0.980 27 Q CA 1.901 57.620 55.803 -0.140 0.000 0.840 27 Q CB -0.889 27.780 28.738 -0.116 0.000 0.898 27 Q HN 0.235 nan 8.270 nan 0.000 0.424 28 L N 1.040 122.223 121.223 -0.065 0.000 2.046 28 L HA -0.216 4.134 4.340 0.017 0.000 0.208 28 L C 2.108 178.935 176.870 -0.071 0.000 1.077 28 L CA 1.787 56.593 54.840 -0.056 0.000 0.747 28 L CB -0.446 41.593 42.059 -0.033 0.000 0.896 28 L HN 0.187 nan 8.230 nan 0.000 0.432 29 Q N -0.680 119.056 119.800 -0.107 0.000 2.077 29 Q HA -0.260 4.091 4.340 0.017 0.000 0.206 29 Q C 2.356 178.293 176.000 -0.105 0.000 0.989 29 Q CA 2.148 57.864 55.803 -0.145 0.000 0.853 29 Q CB -0.258 28.299 28.738 -0.302 0.000 0.907 29 Q HN 0.531 nan 8.270 nan 0.000 0.418 30 R N 0.413 120.858 120.500 -0.092 0.000 2.081 30 R HA -0.150 4.201 4.340 0.017 0.000 0.235 30 R C 2.236 178.493 176.300 -0.072 0.000 1.131 30 R CA 1.313 57.363 56.100 -0.083 0.000 0.960 30 R CB -0.145 30.084 30.300 -0.117 0.000 0.856 30 R HN 0.343 nan 8.270 nan 0.000 0.436 31 E N 0.940 121.097 120.200 -0.072 0.000 2.077 31 E HA -0.184 4.176 4.350 0.017 0.000 0.193 31 E C 1.918 178.490 176.600 -0.046 0.000 0.989 31 E CA 1.000 57.366 56.400 -0.057 0.000 0.800 31 E CB 0.024 29.692 29.700 -0.054 0.000 0.746 31 E HN 0.261 nan 8.360 nan 0.000 0.452 32 L N 0.218 121.413 121.223 -0.046 0.000 2.093 32 L HA -0.125 4.226 4.340 0.017 0.000 0.208 32 L C 2.610 179.459 176.870 -0.036 0.000 1.085 32 L CA 0.924 55.742 54.840 -0.036 0.000 0.755 32 L CB -0.386 41.653 42.059 -0.033 0.000 0.904 32 L HN 0.211 nan 8.230 nan 0.000 0.435 33 A N -0.130 122.663 122.820 -0.044 0.000 1.898 33 A HA -0.217 4.113 4.320 0.017 0.000 0.216 33 A C 1.938 179.502 177.584 -0.034 0.000 1.181 33 A CA 1.866 53.879 52.037 -0.040 0.000 0.620 33 A CB -0.476 18.497 19.000 -0.045 0.000 0.819 33 A HN 0.325 nan 8.150 nan 0.000 0.442 34 D N 0.157 120.535 120.400 -0.035 0.000 2.117 34 D HA -0.066 4.585 4.640 0.017 0.000 0.197 34 D C 2.207 178.491 176.300 -0.026 0.000 0.987 34 D CA 1.524 55.506 54.000 -0.031 0.000 0.829 34 D CB -0.424 40.355 40.800 -0.034 0.000 0.961 34 D HN 0.421 nan 8.370 nan 0.000 0.460 35 A N 0.834 123.638 122.820 -0.027 0.000 1.933 35 A HA -0.185 4.145 4.320 0.017 0.000 0.218 35 A C 2.168 179.740 177.584 -0.019 0.000 1.175 35 A CA 1.685 53.709 52.037 -0.022 0.000 0.628 35 A CB -0.351 18.637 19.000 -0.021 0.000 0.814 35 A HN 0.072 nan 8.150 nan 0.000 0.444 36 R N -0.020 120.468 120.500 -0.021 0.000 2.075 36 R HA -0.051 4.299 4.340 0.017 0.000 0.232 36 R C 1.730 178.019 176.300 -0.018 0.000 1.126 36 R CA 2.046 58.135 56.100 -0.019 0.000 0.963 36 R CB -1.154 29.133 30.300 -0.022 0.000 0.858 36 R HN 0.228 nan 8.270 nan 0.000 0.435 37 V N 0.990 120.892 119.914 -0.020 0.000 2.490 37 V HA -0.161 3.970 4.120 0.017 0.000 0.250 37 V C 2.123 178.208 176.094 -0.015 0.000 1.061 37 V CA 1.835 64.124 62.300 -0.018 0.000 1.064 37 V CB -0.865 30.947 31.823 -0.018 0.000 0.670 37 V HN 0.526 nan 8.190 nan 0.000 0.461 38 A N -0.706 122.105 122.820 -0.015 0.000 2.235 38 A HA 0.377 4.707 4.320 0.017 0.000 0.208 38 A C 1.861 179.438 177.584 -0.011 0.000 1.172 38 A CA 1.104 53.133 52.037 -0.013 0.000 0.786 38 A CB -0.453 18.538 19.000 -0.015 0.000 0.804 38 A HN 1.164 nan 8.150 nan 0.000 0.479 39 G N -2.603 106.190 108.800 -0.011 0.000 2.175 39 G HA2 0.026 3.996 3.960 0.017 0.000 0.182 39 G HA3 0.026 3.996 3.960 0.017 0.000 0.182 39 G C 0.702 175.597 174.900 -0.008 0.000 1.003 39 G CA 0.116 45.211 45.100 -0.009 0.000 0.666 39 G HN 1.211 nan 8.290 nan 0.000 0.506 40 G N 0.068 108.862 108.800 -0.010 0.000 2.508 40 G HA2 0.753 4.724 3.960 0.017 0.000 0.278 40 G HA3 0.753 4.724 3.960 0.017 0.000 0.278 40 G C 0.700 175.596 174.900 -0.007 0.000 1.389 40 G CA 0.416 45.511 45.100 -0.009 0.000 1.050 40 G HN 1.486 nan 8.290 nan 0.000 0.522 41 A N -0.717 122.099 122.820 -0.006 0.000 2.351 41 A HA 0.481 4.812 4.320 0.017 0.000 0.257 41 A C -0.066 177.517 177.584 -0.002 0.000 1.087 41 A CA -0.400 51.636 52.037 -0.002 0.000 0.798 41 A CB 0.207 19.207 19.000 -0.000 0.000 1.033 41 A HN 0.520 nan 8.150 nan 0.000 0.488 42 D N 0.949 121.351 120.400 0.003 0.000 2.382 42 D HA 0.428 5.078 4.640 0.017 0.000 0.245 42 D C -0.091 176.218 176.300 0.015 0.000 1.120 42 D CA 0.991 54.996 54.000 0.008 0.000 0.890 42 D CB 0.911 41.721 40.800 0.015 0.000 1.201 42 D HN 0.443 nan 8.370 nan 0.000 0.433 43 T N 1.425 115.991 114.554 0.019 0.000 2.900 43 T HA 0.480 4.840 4.350 0.017 0.000 0.295 43 T C -0.773 173.951 174.700 0.040 0.000 1.044 43 T CA -0.688 61.425 62.100 0.022 0.000 0.995 43 T CB 1.624 70.498 68.868 0.010 0.000 1.072 43 T HN 0.124 nan 8.240 nan 0.000 0.473 44 L N 3.414 124.661 121.223 0.039 0.000 2.342 44 L HA 0.588 4.939 4.340 0.017 0.000 0.276 44 L C -1.346 175.532 176.870 0.014 0.000 0.997 44 L CA -0.621 54.246 54.840 0.046 0.000 0.838 44 L CB 0.657 42.757 42.059 0.067 0.000 1.224 44 L HN 0.600 nan 8.230 nan 0.000 0.416 45 L N 5.981 127.207 121.223 0.005 0.000 2.305 45 L HA 0.480 4.831 4.340 0.017 0.000 0.281 45 L C -0.664 176.128 176.870 -0.130 0.000 1.085 45 L CA -0.396 54.426 54.840 -0.030 0.000 0.813 45 L CB 1.111 43.188 42.059 0.031 0.000 1.157 45 L HN 0.535 nan 8.230 nan 0.000 0.436 46 L N 5.544 126.688 121.223 -0.133 0.000 2.381 46 L HA 0.642 4.992 4.340 0.017 0.000 0.274 46 L C -0.743 176.012 176.870 -0.192 0.000 0.988 46 L CA -0.582 54.147 54.840 -0.186 0.000 0.824 46 L CB 1.878 43.882 42.059 -0.092 0.000 1.263 46 L HN 0.488 nan 8.230 nan 0.000 0.410 47 L N 0.536 121.587 121.223 -0.286 0.000 2.765 47 L HA 0.678 5.028 4.340 0.017 0.000 0.263 47 L C -1.265 175.405 176.870 -0.334 0.000 1.068 47 L CA -0.729 53.946 54.840 -0.275 0.000 0.903 47 L CB 1.857 43.746 42.059 -0.284 0.000 1.512 47 L HN 0.368 nan 8.230 nan 0.000 0.404 48 E N -0.162 119.873 120.200 -0.276 0.000 2.212 48 E HA 0.528 4.889 4.350 0.017 0.000 0.268 48 E C -1.288 175.149 176.600 -0.273 0.000 0.902 48 E CA -0.900 55.338 56.400 -0.270 0.000 0.779 48 E CB 1.470 31.088 29.700 -0.135 0.000 1.172 48 E HN 0.505 nan 8.360 nan 0.000 0.409 49 H N 1.364 120.351 119.070 -0.138 0.000 2.472 49 H HA 0.300 4.864 4.556 0.014 0.000 0.335 49 H C -2.186 173.071 175.328 -0.120 0.000 1.136 49 H CA -2.479 53.511 56.048 -0.096 0.000 1.264 49 H CB 0.811 30.532 29.762 -0.068 0.000 1.486 49 H HN 0.241 nan 8.280 nan 0.000 0.517 50 P HA 0.015 nan 4.420 nan 0.000 0.268 50 P C -0.533 176.705 177.300 -0.104 0.000 1.208 50 P CA -0.247 62.846 63.100 -0.011 0.000 0.777 50 P CB 0.416 32.126 31.700 0.017 0.000 0.875 51 A N 1.871 124.611 122.820 -0.132 0.000 2.580 51 A HA 0.327 4.657 4.320 0.017 0.000 0.244 51 A C 0.020 177.444 177.584 -0.268 0.000 1.045 51 A CA 0.611 52.502 52.037 -0.244 0.000 0.761 51 A CB -0.689 18.349 19.000 0.064 0.000 0.962 51 A HN 0.454 nan 8.150 nan 0.000 0.512 52 V N 4.167 123.757 119.914 -0.541 0.000 3.023 52 V HA 0.518 4.649 4.120 0.017 0.000 0.294 52 V C -1.867 173.913 176.094 -0.523 0.000 1.324 52 V CA -0.741 61.328 62.300 -0.385 0.000 0.979 52 V CB 1.797 33.442 31.823 -0.298 0.000 1.093 52 V HN 0.802 nan 8.190 nan 0.000 0.434 53 Y N 3.509 123.709 120.300 -0.167 0.000 2.323 53 Y HA 0.733 5.292 4.550 0.015 0.000 0.331 53 Y C 0.841 176.572 175.900 -0.282 0.000 1.092 53 Y CA 0.076 58.073 58.100 -0.173 0.000 1.150 53 Y CB 2.010 40.430 38.460 -0.067 0.000 1.200 53 Y HN 0.763 nan 8.280 nan 0.000 0.472 54 T N -0.235 114.221 114.554 -0.163 0.000 2.900 54 T HA 0.913 5.273 4.350 0.017 0.000 0.295 54 T C -1.004 173.603 174.700 -0.156 0.000 1.044 54 T CA -0.974 60.963 62.100 -0.272 0.000 0.995 54 T CB 1.734 70.299 68.868 -0.505 0.000 1.072 54 T HN 0.815 nan 8.240 nan 0.000 0.473 55 A N 1.722 124.457 122.820 -0.141 0.000 2.353 55 A HA 0.859 5.190 4.320 0.017 0.000 0.299 55 A C 0.487 178.017 177.584 -0.090 0.000 1.089 55 A CA -0.526 51.454 52.037 -0.094 0.000 0.736 55 A CB 0.982 19.939 19.000 -0.072 0.000 1.195 55 A HN 1.356 nan 8.150 nan 0.000 0.447 56 G N 0.364 109.117 108.800 -0.079 0.000 2.651 56 G HA2 0.354 4.325 3.960 0.017 0.000 0.260 56 G HA3 0.354 4.325 3.960 0.017 0.000 0.260 56 G C 0.795 175.678 174.900 -0.028 0.000 1.216 56 G CA -0.221 44.841 45.100 -0.062 0.000 0.913 56 G HN 0.956 nan 8.290 nan 0.000 0.535 57 R N -0.489 120.007 120.500 -0.007 0.000 2.127 57 R HA -0.070 4.281 4.340 0.017 0.000 0.238 57 R C 2.432 178.735 176.300 0.004 0.000 1.134 57 R CA 1.337 57.442 56.100 0.008 0.000 0.975 57 R CB -0.138 30.177 30.300 0.024 0.000 0.865 57 R HN 0.557 nan 8.270 nan 0.000 0.447 58 R N -0.212 120.290 120.500 0.003 0.000 2.280 58 R HA 0.018 4.368 4.340 0.017 0.000 0.207 58 R C 0.109 176.403 176.300 -0.010 0.000 1.043 58 R CA 0.705 56.807 56.100 0.005 0.000 1.006 58 R CB -0.037 30.270 30.300 0.013 0.000 0.885 58 R HN 0.128 nan 8.270 nan 0.000 0.467 59 T N 2.004 116.543 114.554 -0.026 0.000 2.905 59 T HA -0.024 4.336 4.350 0.017 0.000 0.299 59 T C 0.194 174.857 174.700 -0.063 0.000 1.024 59 T CA 0.593 62.659 62.100 -0.056 0.000 1.151 59 T CB 0.614 69.444 68.868 -0.064 0.000 0.987 59 T HN 0.174 nan 8.240 nan 0.000 0.535 60 E N 1.647 121.779 120.200 -0.112 0.000 2.248 60 E HA 0.216 4.577 4.350 0.017 0.000 0.272 60 E C 1.060 177.563 176.600 -0.162 0.000 1.008 60 E CA -0.646 55.690 56.400 -0.107 0.000 0.856 60 E CB 0.946 30.597 29.700 -0.080 0.000 1.120 60 E HN 0.500 nan 8.360 nan 0.000 0.397 61 T N 1.071 115.596 114.554 -0.048 0.000 2.720 61 T HA -0.207 4.153 4.350 0.017 0.000 0.268 61 T C 1.585 176.251 174.700 -0.056 0.000 1.037 61 T CA 1.700 63.781 62.100 -0.032 0.000 1.144 61 T CB -0.339 68.545 68.868 0.027 0.000 0.864 61 T HN 0.565 nan 8.240 nan 0.000 0.444 62 H N 0.992 120.048 119.070 -0.023 0.000 2.546 62 H HA 0.132 4.699 4.556 0.018 0.000 0.277 62 H C 1.373 176.681 175.328 -0.033 0.000 1.004 62 H CA 0.938 56.971 56.048 -0.025 0.000 1.231 62 H CB -0.263 29.490 29.762 -0.016 0.000 1.382 62 H HN 0.472 nan 8.280 nan 0.000 0.580 63 E N 0.916 120.796 120.200 -0.533 0.000 2.435 63 E HA 0.079 4.440 4.350 0.017 0.000 0.195 63 E C 0.531 177.006 176.600 -0.208 0.000 1.029 63 E CA -0.249 55.944 56.400 -0.346 0.000 0.865 63 E CB 0.442 29.923 29.700 -0.365 0.000 0.833 63 E HN 0.423 nan 8.360 nan 0.000 0.510 64 R N 1.393 121.778 120.500 -0.192 0.000 2.726 64 R HA 0.162 4.513 4.340 0.017 0.000 0.272 64 R C -2.385 173.781 176.300 -0.224 0.000 1.097 64 R CA -1.763 54.215 56.100 -0.203 0.000 1.198 64 R CB -0.260 29.949 30.300 -0.151 0.000 1.114 64 R HN -0.149 nan 8.270 nan 0.000 0.550 65 P HA -0.060 nan 4.420 nan 0.000 0.264 65 P C 0.316 177.517 177.300 -0.164 0.000 1.193 65 P CA 0.242 63.144 63.100 -0.331 0.000 0.763 65 P CB 0.312 31.744 31.700 -0.446 0.000 0.810 66 I N 0.536 121.037 120.570 -0.116 0.000 3.334 66 I HA -0.037 4.143 4.170 0.017 0.000 0.282 66 I C 0.733 176.823 176.117 -0.045 0.000 1.313 66 I CA 1.036 62.300 61.300 -0.061 0.000 1.396 66 I CB -1.195 36.782 38.000 -0.038 0.000 1.054 66 I HN 0.143 nan 8.210 nan 0.000 0.495 67 D N -0.088 120.281 120.400 -0.052 0.000 2.440 67 D HA 0.262 4.912 4.640 0.017 0.000 0.216 67 D C 1.651 177.937 176.300 -0.024 0.000 1.150 67 D CA 0.121 54.105 54.000 -0.027 0.000 0.832 67 D CB -0.205 40.588 40.800 -0.012 0.000 0.992 67 D HN 0.370 nan 8.370 nan 0.000 0.502 68 G N 0.276 109.049 108.800 -0.044 0.000 2.155 68 G HA2 -0.301 3.670 3.960 0.017 0.000 0.257 68 G HA3 -0.301 3.670 3.960 0.017 0.000 0.257 68 G C 0.432 175.320 174.900 -0.020 0.000 0.983 68 G CA 0.468 45.548 45.100 -0.033 0.000 0.676 68 G HN 0.439 nan 8.290 nan 0.000 0.528 69 T N 2.581 117.127 114.554 -0.015 0.000 2.908 69 T HA 0.376 4.736 4.350 0.017 0.000 0.301 69 T C -1.458 173.265 174.700 0.039 0.000 1.019 69 T CA 0.083 62.215 62.100 0.054 0.000 1.152 69 T CB 1.007 69.985 68.868 0.185 0.000 0.966 69 T HN 0.181 nan 8.240 nan 0.000 0.540 70 P HA 0.259 nan 4.420 nan 0.000 0.269 70 P C -1.006 176.339 177.300 0.075 0.000 1.217 70 P CA -0.322 62.806 63.100 0.046 0.000 0.783 70 P CB 0.499 32.227 31.700 0.047 0.000 0.898 71 V N 2.086 122.017 119.914 0.029 0.000 2.709 71 V HA 0.237 4.367 4.120 0.017 0.000 0.308 71 V C -0.182 175.906 176.094 -0.009 0.000 1.062 71 V CA -0.784 61.527 62.300 0.018 0.000 0.901 71 V CB 2.388 34.191 31.823 -0.033 0.000 1.003 71 V HN 0.171 nan 8.190 nan 0.000 0.425 72 V N 3.331 123.210 119.914 -0.057 0.000 2.432 72 V HA 0.274 4.404 4.120 0.017 0.000 0.271 72 V C 0.002 176.059 176.094 -0.062 0.000 1.046 72 V CA -0.509 61.759 62.300 -0.053 0.000 0.945 72 V CB 1.136 32.873 31.823 -0.144 0.000 0.992 72 V HN 0.813 nan 8.190 nan 0.000 0.471 73 D N 3.001 123.419 120.400 0.031 0.000 2.350 73 D HA 0.352 5.003 4.640 0.017 0.000 0.249 73 D C 0.210 176.557 176.300 0.078 0.000 1.119 73 D CA 0.434 54.456 54.000 0.038 0.000 0.886 73 D CB 1.778 42.622 40.800 0.073 0.000 1.195 73 D HN 0.626 nan 8.370 nan 0.000 0.437 74 T N -0.393 114.133 114.554 -0.046 0.000 2.883 74 T HA 0.212 4.573 4.350 0.017 0.000 0.296 74 T C -0.279 174.365 174.700 -0.093 0.000 1.117 74 T CA -0.792 61.175 62.100 -0.221 0.000 1.006 74 T CB 1.367 69.916 68.868 -0.533 0.000 1.191 74 T HN 0.314 nan 8.240 nan 0.000 0.508 75 D N 1.091 121.474 120.400 -0.028 0.000 2.340 75 D HA 0.083 4.733 4.640 0.017 0.000 0.217 75 D C 0.666 176.941 176.300 -0.041 0.000 1.081 75 D CA -0.400 53.653 54.000 0.089 0.000 0.842 75 D CB -0.194 40.805 40.800 0.331 0.000 0.934 75 D HN 0.662 nan 8.370 nan 0.000 0.511 76 R N -0.057 120.221 120.500 -0.369 0.000 2.679 76 R HA 0.518 4.869 4.340 0.017 0.000 0.269 76 R C 0.928 177.173 176.300 -0.092 0.000 1.076 76 R CA -0.500 55.425 56.100 -0.291 0.000 1.160 76 R CB 0.217 30.175 30.300 -0.571 0.000 1.054 76 R HN -0.083 nan 8.270 nan 0.000 0.507 77 G N -0.441 108.360 108.800 0.001 0.000 2.664 77 G HA2 0.393 4.364 3.960 0.017 0.000 0.242 77 G HA3 0.393 4.364 3.960 0.017 0.000 0.242 77 G C 0.275 175.182 174.900 0.011 0.000 1.225 77 G CA -0.048 45.067 45.100 0.025 0.000 0.849 77 G HN 0.965 nan 8.290 nan 0.000 0.581 78 G N -0.413 108.401 108.800 0.024 0.000 2.710 78 G HA2 -0.118 3.852 3.960 0.017 0.000 0.668 78 G HA3 -0.118 3.852 3.960 0.017 0.000 0.668 78 G C 0.139 175.042 174.900 0.006 0.000 1.320 78 G CA 0.244 45.360 45.100 0.027 0.000 0.860 78 G HN 0.786 nan 8.290 nan 0.000 0.538 79 K N -0.941 119.465 120.400 0.010 0.000 3.861 79 K HA 0.665 4.995 4.320 0.017 0.000 0.225 79 K C 0.773 177.361 176.600 -0.020 0.000 1.097 79 K CA -0.392 55.889 56.287 -0.009 0.000 1.792 79 K CB 0.398 32.894 32.500 -0.006 0.000 2.642 79 K HN 0.511 nan 8.250 nan 0.000 0.702 80 I N 0.668 121.227 120.570 -0.018 0.000 2.437 80 I HA 0.180 4.360 4.170 0.017 0.000 0.298 80 I C -0.423 175.714 176.117 0.034 0.000 0.984 80 I CA 0.177 61.464 61.300 -0.020 0.000 1.214 80 I CB 1.765 39.732 38.000 -0.055 0.000 1.365 80 I HN 0.400 nan 8.210 nan 0.000 0.469 81 T N 4.788 119.354 114.554 0.020 0.000 2.681 81 T HA 0.426 4.787 4.350 0.017 0.000 0.296 81 T C -2.269 172.413 174.700 -0.029 0.000 1.157 81 T CA -0.460 61.672 62.100 0.053 0.000 1.025 81 T CB 1.108 69.981 68.868 0.007 0.000 1.441 81 T HN 0.606 nan 8.240 nan 0.000 0.504 82 W N 1.942 122.982 121.300 -0.435 0.000 2.915 82 W HA 0.682 5.353 4.660 0.019 0.000 0.337 82 W C -1.238 174.893 176.519 -0.648 0.000 1.102 82 W CA -0.427 56.505 57.345 -0.690 0.000 1.224 82 W CB 1.157 29.992 29.460 -1.041 0.000 1.416 82 W HN 0.650 nan 8.180 nan 0.000 0.503 83 H N 2.959 121.433 119.070 -0.994 0.000 2.679 83 H HA 0.834 5.399 4.556 0.016 0.000 0.367 83 H C 0.137 174.409 175.328 -1.759 0.000 1.162 83 H CA -0.465 55.026 56.048 -0.928 0.000 1.181 83 H CB 1.736 31.327 29.762 -0.284 0.000 1.693 83 H HN 0.720 nan 8.280 nan 0.000 0.538 84 G N 0.854 108.973 108.800 -1.136 0.000 2.428 84 G HA2 0.246 4.216 3.960 0.017 0.000 0.304 84 G HA3 0.246 4.216 3.960 0.017 0.000 0.304 84 G C -3.180 171.576 174.900 -0.240 0.000 1.303 84 G CA -1.126 43.480 45.100 -0.824 0.000 0.825 84 G HN 0.278 nan 8.290 nan 0.000 0.484 85 P HA 0.320 nan 4.420 nan 0.000 0.265 85 P C 0.966 178.319 177.300 0.089 0.000 1.193 85 P CA 1.790 64.908 63.100 0.030 0.000 0.765 85 P CB 0.901 32.639 31.700 0.062 0.000 0.823 86 G N 1.221 110.052 108.800 0.051 0.000 2.175 86 G HA2 -0.235 3.735 3.960 0.017 0.000 0.244 86 G HA3 -0.235 3.735 3.960 0.017 0.000 0.244 86 G C -0.029 174.921 174.900 0.083 0.000 0.982 86 G CA -0.110 45.033 45.100 0.073 0.000 0.641 86 G HN 0.706 nan 8.290 nan 0.000 0.527 87 Q N -0.021 119.814 119.800 0.058 0.000 2.331 87 Q HA 0.650 5.000 4.340 0.017 0.000 0.267 87 Q C -0.816 175.169 176.000 -0.025 0.000 1.006 87 Q CA -1.094 54.747 55.803 0.063 0.000 0.818 87 Q CB 1.379 30.189 28.738 0.119 0.000 1.276 87 Q HN 0.356 nan 8.270 nan 0.000 0.450 88 L N 5.269 126.483 121.223 -0.015 0.000 2.278 88 L HA 0.353 4.703 4.340 0.017 0.000 0.287 88 L C -1.333 175.450 176.870 -0.144 0.000 1.072 88 L CA -0.014 54.783 54.840 -0.072 0.000 0.819 88 L CB 1.216 43.274 42.059 -0.002 0.000 1.176 88 L HN 0.428 nan 8.230 nan 0.000 0.435 89 V N 5.016 124.713 119.914 -0.362 0.000 2.427 89 V HA 0.733 4.864 4.120 0.017 0.000 0.286 89 V C 0.661 176.230 176.094 -0.876 0.000 1.034 89 V CA -0.293 61.613 62.300 -0.656 0.000 0.893 89 V CB 1.217 32.507 31.823 -0.889 0.000 0.982 89 V HN 0.919 nan 8.190 nan 0.000 0.452 90 G N 3.465 111.471 108.800 -1.324 0.000 2.470 90 G HA2 0.602 4.573 3.960 0.017 0.000 0.320 90 G HA3 0.602 4.573 3.960 0.017 0.000 0.320 90 G C -1.577 172.675 174.900 -1.080 0.000 1.245 90 G CA -0.266 44.000 45.100 -1.390 0.000 0.935 90 G HN 0.479 nan 8.290 nan 0.000 0.476 91 Y N 2.330 122.391 120.300 -0.398 0.000 2.686 91 Y HA 0.359 4.923 4.550 0.024 0.000 0.331 91 Y C -2.256 173.591 175.900 -0.087 0.000 0.996 91 Y CA -3.215 54.760 58.100 -0.209 0.000 1.293 91 Y CB 2.025 40.376 38.460 -0.183 0.000 1.092 91 Y HN 0.327 nan 8.280 nan 0.000 0.524 92 P HA 0.196 nan 4.420 nan 0.000 0.282 92 P C -0.369 177.012 177.300 0.135 0.000 1.274 92 P CA 0.035 63.244 63.100 0.183 0.000 0.770 92 P CB 0.920 32.809 31.700 0.315 0.000 0.867 93 I N 5.773 126.383 120.570 0.067 0.000 2.503 93 I HA 0.317 4.497 4.170 0.017 0.000 0.277 93 I C -0.278 175.838 176.117 -0.002 0.000 1.078 93 I CA -0.421 60.886 61.300 0.011 0.000 1.184 93 I CB 0.052 38.046 38.000 -0.011 0.000 1.353 93 I HN 0.194 nan 8.210 nan 0.000 0.490 94 I N 3.322 123.874 120.570 -0.031 0.000 2.465 94 I HA 0.411 4.592 4.170 0.017 0.000 0.291 94 I C 0.892 176.959 176.117 -0.084 0.000 1.014 94 I CA -0.595 60.679 61.300 -0.044 0.000 1.093 94 I CB 1.844 39.822 38.000 -0.037 0.000 1.267 94 I HN 0.423 nan 8.210 nan 0.000 0.431 95 G N 6.773 115.541 108.800 -0.053 0.000 2.358 95 G HA2 0.479 4.449 3.960 0.017 0.000 0.273 95 G HA3 0.479 4.449 3.960 0.017 0.000 0.273 95 G C -0.232 174.630 174.900 -0.063 0.000 1.215 95 G CA -0.343 44.724 45.100 -0.056 0.000 0.910 95 G HN 0.486 nan 8.290 nan 0.000 0.467 96 L N 1.903 123.075 121.223 -0.084 0.000 2.343 96 L HA 0.564 4.914 4.340 0.017 0.000 0.275 96 L C 1.027 177.876 176.870 -0.035 0.000 1.056 96 L CA -1.005 53.791 54.840 -0.073 0.000 0.804 96 L CB 1.611 43.602 42.059 -0.113 0.000 1.203 96 L HN 0.582 nan 8.230 nan 0.000 0.440 97 A N 2.387 125.198 122.820 -0.015 0.000 2.445 97 A HA 0.264 4.595 4.320 0.017 0.000 0.242 97 A C -0.103 177.480 177.584 -0.002 0.000 1.075 97 A CA -0.127 51.908 52.037 -0.004 0.000 0.777 97 A CB 0.088 19.092 19.000 0.007 0.000 1.013 97 A HN 0.785 nan 8.150 nan 0.000 0.493 98 E N 1.477 121.677 120.200 -0.000 0.000 2.214 98 E HA 0.479 4.840 4.350 0.017 0.000 0.274 98 E C -2.161 174.443 176.600 0.007 0.000 0.977 98 E CA -1.668 54.734 56.400 0.003 0.000 0.827 98 E CB 0.545 30.245 29.700 0.001 0.000 1.130 98 E HN 0.615 nan 8.360 nan 0.000 0.394 99 P HA 0.102 nan 4.420 nan 0.000 0.271 99 P C -0.563 176.747 177.300 0.016 0.000 1.216 99 P CA -0.149 62.958 63.100 0.012 0.000 0.776 99 P CB 0.515 32.224 31.700 0.014 0.000 0.881 100 L N 1.854 123.086 121.223 0.016 0.000 2.483 100 L HA 0.093 4.443 4.340 0.017 0.000 0.276 100 L C 0.772 177.663 176.870 0.034 0.000 1.213 100 L CA 0.540 55.392 54.840 0.020 0.000 0.843 100 L CB 0.070 42.139 42.059 0.018 0.000 1.107 100 L HN 0.449 nan 8.230 nan 0.000 0.487 101 D N 1.697 122.125 120.400 0.047 0.000 2.400 101 D HA 0.179 4.830 4.640 0.017 0.000 0.272 101 D C 0.556 176.917 176.300 0.101 0.000 1.220 101 D CA -0.328 53.711 54.000 0.065 0.000 0.897 101 D CB 1.275 42.111 40.800 0.060 0.000 1.134 101 D HN 0.167 nan 8.370 nan 0.000 0.507 102 V N 1.815 121.792 119.914 0.104 0.000 2.427 102 V HA -0.164 3.967 4.120 0.017 0.000 0.248 102 V C 2.520 178.718 176.094 0.173 0.000 1.051 102 V CA 1.012 63.409 62.300 0.161 0.000 1.048 102 V CB -0.180 31.722 31.823 0.132 0.000 0.666 102 V HN 0.397 nan 8.190 nan 0.000 0.456 103 V N 0.824 120.806 119.914 0.114 0.000 2.332 103 V HA -0.314 3.817 4.120 0.017 0.000 0.248 103 V C 2.375 178.520 176.094 0.085 0.000 1.055 103 V CA 2.501 64.854 62.300 0.089 0.000 1.038 103 V CB -0.852 31.009 31.823 0.064 0.000 0.651 103 V HN 0.694 nan 8.190 nan 0.000 0.450 104 N N -0.902 117.855 118.700 0.096 0.000 2.188 104 N HA -0.227 4.523 4.740 0.017 0.000 0.184 104 N C 2.036 177.615 175.510 0.116 0.000 1.018 104 N CA 1.602 54.704 53.050 0.087 0.000 0.858 104 N CB -0.123 38.413 38.487 0.082 0.000 0.989 104 N HN 0.600 nan 8.380 nan 0.000 0.426 105 Y N 2.003 122.329 120.300 0.044 0.000 2.128 105 Y HA -0.167 4.415 4.550 0.054 0.000 0.284 105 Y C 2.297 178.233 175.900 0.060 0.000 1.154 105 Y CA 1.268 59.400 58.100 0.052 0.000 1.149 105 Y CB -0.633 37.861 38.460 0.058 0.000 0.976 105 Y HN -0.157 nan 8.280 nan 0.000 0.505 106 V N 1.023 120.864 119.914 -0.122 0.000 2.343 106 V HA -0.317 3.813 4.120 0.017 0.000 0.247 106 V C 2.589 178.606 176.094 -0.129 0.000 1.051 106 V CA 2.324 64.518 62.300 -0.176 0.000 1.036 106 V CB -0.760 31.056 31.823 -0.012 0.000 0.654 106 V HN 0.362 nan 8.190 nan 0.000 0.451 107 R N -0.188 120.281 120.500 -0.052 0.000 2.096 107 R HA -0.159 4.191 4.340 0.017 0.000 0.235 107 R C 2.525 178.791 176.300 -0.058 0.000 1.127 107 R CA 1.550 57.631 56.100 -0.032 0.000 0.968 107 R CB -0.133 30.169 30.300 0.003 0.000 0.861 107 R HN 0.455 nan 8.270 nan 0.000 0.440 108 R N -0.021 120.436 120.500 -0.071 0.000 2.092 108 R HA -0.051 4.300 4.340 0.017 0.000 0.231 108 R C 2.345 178.567 176.300 -0.130 0.000 1.119 108 R CA 1.230 57.289 56.100 -0.068 0.000 0.970 108 R CB -0.252 30.041 30.300 -0.010 0.000 0.864 108 R HN 0.245 nan 8.270 nan 0.000 0.440 109 L N 0.660 121.747 121.223 -0.227 0.000 2.046 109 L HA -0.186 4.164 4.340 0.017 0.000 0.208 109 L C 2.182 178.912 176.870 -0.233 0.000 1.077 109 L CA 1.499 56.188 54.840 -0.252 0.000 0.747 109 L CB -0.477 41.423 42.059 -0.265 0.000 0.896 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 E N -0.045 120.062 120.200 -0.155 0.000 2.058 110 E HA -0.287 4.073 4.350 0.017 0.000 0.194 110 E C 2.072 178.609 176.600 -0.105 0.000 0.997 110 E CA 1.439 57.773 56.400 -0.110 0.000 0.801 110 E CB -0.033 29.642 29.700 -0.041 0.000 0.746 110 E HN 0.317 nan 8.360 nan 0.000 0.450 111 E N 0.598 120.747 120.200 -0.085 0.000 2.110 111 E HA -0.140 4.220 4.350 0.017 0.000 0.193 111 E C 2.002 178.549 176.600 -0.089 0.000 0.988 111 E CA 1.346 57.707 56.400 -0.065 0.000 0.804 111 E CB -0.081 29.594 29.700 -0.042 0.000 0.745 111 E HN 0.023 nan 8.360 nan 0.000 0.458 112 S N -0.088 115.535 115.700 -0.128 0.000 2.370 112 S HA -0.134 4.347 4.470 0.017 0.000 0.226 112 S C 1.883 176.376 174.600 -0.179 0.000 1.033 112 S CA 1.289 59.400 58.200 -0.149 0.000 1.011 112 S CB -0.274 62.803 63.200 -0.204 0.000 0.852 112 S HN 0.271 nan 8.310 nan 0.000 0.457 113 L N 0.583 121.664 121.223 -0.235 0.000 2.179 113 L HA 0.071 4.421 4.340 0.017 0.000 0.208 113 L C 2.094 178.886 176.870 -0.130 0.000 1.096 113 L CA 0.595 55.301 54.840 -0.224 0.000 0.779 113 L CB -0.498 41.384 42.059 -0.296 0.000 0.922 113 L HN 0.264 nan 8.230 nan 0.000 0.443 114 I N -0.114 120.399 120.570 -0.096 0.000 2.208 114 I HA -0.323 3.857 4.170 0.017 0.000 0.245 114 I C 2.703 178.792 176.117 -0.047 0.000 1.097 114 I CA 1.256 62.525 61.300 -0.051 0.000 1.363 114 I CB -0.137 37.848 38.000 -0.024 0.000 1.051 114 I HN 0.302 nan 8.210 nan 0.000 0.413 115 Q N 0.742 120.509 119.800 -0.055 0.000 2.079 115 Q HA -0.131 4.219 4.340 0.017 0.000 0.200 115 Q C 2.124 178.093 176.000 -0.051 0.000 0.974 115 Q CA 1.698 57.474 55.803 -0.044 0.000 0.840 115 Q CB -0.285 28.428 28.738 -0.042 0.000 0.898 115 Q HN 0.335 nan 8.270 nan 0.000 0.430 116 V N -0.405 119.467 119.914 -0.069 0.000 2.332 116 V HA -0.365 3.766 4.120 0.017 0.000 0.248 116 V C 2.403 178.460 176.094 -0.060 0.000 1.055 116 V CA 1.841 64.103 62.300 -0.064 0.000 1.038 116 V CB -0.710 31.064 31.823 -0.080 0.000 0.651 116 V HN 0.553 nan 8.190 nan 0.000 0.450 117 C N 0.042 119.303 119.300 -0.066 0.000 2.432 117 C HA -0.097 4.374 4.460 0.017 0.000 0.277 117 C C 3.099 178.042 174.990 -0.078 0.000 1.249 117 C CA 0.752 59.729 59.018 -0.068 0.000 1.725 117 C CB -1.386 26.317 27.740 -0.062 0.000 2.028 117 C HN 0.642 nan 8.230 nan 0.000 0.477 118 A N 0.720 123.503 122.820 -0.063 0.000 1.908 118 A HA -0.223 4.107 4.320 0.017 0.000 0.218 118 A C 1.693 179.239 177.584 -0.063 0.000 1.181 118 A CA 2.225 54.225 52.037 -0.063 0.000 0.627 118 A CB -0.610 18.380 19.000 -0.017 0.000 0.818 118 A HN 0.550 nan 8.150 nan 0.000 0.445 119 D N -0.378 119.993 120.400 -0.048 0.000 2.310 119 D HA -0.032 4.618 4.640 0.017 0.000 0.212 119 D C 1.421 177.694 176.300 -0.046 0.000 0.965 119 D CA 0.706 54.683 54.000 -0.039 0.000 0.879 119 D CB -0.146 40.636 40.800 -0.032 0.000 0.921 119 D HN 0.468 nan 8.370 nan 0.000 0.510 120 L N -0.961 120.226 121.223 -0.060 0.000 2.592 120 L HA 0.224 4.574 4.340 0.017 0.000 0.227 120 L C 1.439 178.258 176.870 -0.086 0.000 1.127 120 L CA 0.243 55.047 54.840 -0.061 0.000 0.884 120 L CB 0.190 42.214 42.059 -0.057 0.000 1.065 120 L HN 0.098 nan 8.230 nan 0.000 0.457 121 G N 0.130 108.860 108.800 -0.117 0.000 2.157 121 G HA2 -0.241 3.729 3.960 0.017 0.000 0.239 121 G HA3 -0.241 3.729 3.960 0.017 0.000 0.239 121 G C 0.127 174.820 174.900 -0.346 0.000 0.982 121 G CA -0.287 44.709 45.100 -0.174 0.000 0.650 121 G HN 0.191 nan 8.290 nan 0.000 0.527 122 L N 1.029 122.065 121.223 -0.313 0.000 2.360 122 L HA 0.548 4.898 4.340 0.017 0.000 0.271 122 L C 0.188 176.808 176.870 -0.416 0.000 1.057 122 L CA -1.126 53.509 54.840 -0.341 0.000 0.803 122 L CB 1.057 43.027 42.059 -0.149 0.000 1.207 122 L HN 0.104 nan 8.230 nan 0.000 0.445 123 H N 2.377 121.449 119.070 0.003 0.000 2.643 123 H HA 0.538 5.105 4.556 0.017 0.000 0.259 123 H C -0.348 174.990 175.328 0.016 0.000 1.298 123 H CA -0.320 55.733 56.048 0.007 0.000 1.301 123 H CB 1.024 30.791 29.762 0.007 0.000 1.422 123 H HN 0.658 nan 8.280 nan 0.000 0.521 124 A N 1.615 124.491 122.820 0.095 0.000 2.313 124 A HA 0.926 5.257 4.320 0.017 0.000 0.323 124 A C 0.429 178.063 177.584 0.083 0.000 1.133 124 A CA -0.129 51.956 52.037 0.079 0.000 0.847 124 A CB 1.838 20.857 19.000 0.031 0.000 1.308 124 A HN 0.726 nan 8.150 nan 0.000 0.475 125 G N -0.461 108.403 108.800 0.106 0.000 2.500 125 G HA2 0.529 4.500 3.960 0.017 0.000 0.299 125 G HA3 0.529 4.500 3.960 0.017 0.000 0.299 125 G C -1.342 173.652 174.900 0.156 0.000 1.242 125 G CA -0.854 44.304 45.100 0.097 0.000 0.859 125 G HN 0.733 nan 8.290 nan 0.000 0.481 126 R N -1.036 119.534 120.500 0.117 0.000 2.668 126 R HA 0.664 5.015 4.340 0.017 0.000 0.279 126 R C -1.148 175.162 176.300 0.017 0.000 0.976 126 R CA -0.677 55.504 56.100 0.135 0.000 0.978 126 R CB 2.376 32.720 30.300 0.074 0.000 1.133 126 R HN 0.229 nan 8.270 nan 0.000 0.484 127 V N 2.194 122.053 119.914 -0.091 0.000 2.350 127 V HA 0.058 4.188 4.120 0.017 0.000 0.285 127 V C -0.454 175.546 176.094 -0.156 0.000 1.014 127 V CA -0.821 61.297 62.300 -0.304 0.000 0.831 127 V CB 1.347 32.667 31.823 -0.839 0.000 1.000 127 V HN 0.680 nan 8.190 nan 0.000 0.433 128 D N 3.930 124.271 120.400 -0.099 0.000 2.487 128 D HA 0.363 5.013 4.640 0.017 0.000 0.243 128 D C 1.263 177.537 176.300 -0.043 0.000 1.154 128 D CA 2.156 56.129 54.000 -0.046 0.000 0.876 128 D CB 0.906 41.683 40.800 -0.039 0.000 1.161 128 D HN 0.941 nan 8.370 nan 0.000 0.478 129 G N 3.990 112.789 108.800 -0.002 0.000 2.195 129 G HA2 -0.278 3.692 3.960 0.017 0.000 0.246 129 G HA3 -0.278 3.692 3.960 0.017 0.000 0.246 129 G C 0.440 175.362 174.900 0.038 0.000 0.984 129 G CA 0.044 45.151 45.100 0.011 0.000 0.633 129 G HN 0.592 nan 8.290 nan 0.000 0.525 130 R N 1.165 121.700 120.500 0.058 0.000 2.443 130 R HA 0.477 4.828 4.340 0.017 0.000 0.287 130 R C -0.044 176.450 176.300 0.324 0.000 1.425 130 R CA -0.221 55.983 56.100 0.174 0.000 1.300 130 R CB 1.145 31.503 30.300 0.097 0.000 1.129 130 R HN 0.203 nan 8.270 nan 0.000 0.577 131 S N 0.978 116.812 115.700 0.223 0.000 2.566 131 S HA 0.474 4.954 4.470 0.017 0.000 0.280 131 S C 0.877 175.600 174.600 0.205 0.000 1.343 131 S CA 0.682 58.993 58.200 0.186 0.000 1.036 131 S CB 1.168 64.437 63.200 0.116 0.000 0.866 131 S HN 0.878 nan 8.310 nan 0.000 0.526 132 G N 0.339 109.218 108.800 0.132 0.000 2.362 132 G HA2 0.052 4.023 3.960 0.017 0.000 0.517 132 G HA3 0.052 4.023 3.960 0.017 0.000 0.517 132 G C -1.510 173.394 174.900 0.007 0.000 1.256 132 G CA -0.641 44.460 45.100 0.002 0.000 1.027 132 G HN 0.888 nan 8.290 nan 0.000 0.491 133 V N -0.027 119.770 119.914 -0.195 0.000 2.487 133 V HA 0.787 4.917 4.120 0.017 0.000 0.298 133 V C -0.739 175.192 176.094 -0.273 0.000 1.028 133 V CA -0.316 61.920 62.300 -0.106 0.000 0.860 133 V CB 1.513 33.275 31.823 -0.101 0.000 0.991 133 V HN 0.722 nan 8.190 nan 0.000 0.427 134 W N 4.027 125.312 121.300 -0.025 0.000 2.864 134 W HA 0.725 5.394 4.660 0.015 0.000 0.343 134 W C -0.915 175.594 176.519 -0.016 0.000 1.109 134 W CA -0.722 56.609 57.345 -0.023 0.000 1.192 134 W CB 1.532 30.981 29.460 -0.018 0.000 1.426 134 W HN 0.193 nan 8.180 nan 0.000 0.529 135 L N 4.609 125.974 121.223 0.237 0.000 2.317 135 L HA 0.461 4.812 4.340 0.017 0.000 0.281 135 L C -1.944 175.025 176.870 0.164 0.000 1.024 135 L CA -1.923 53.009 54.840 0.154 0.000 0.810 135 L CB 0.989 43.100 42.059 0.086 0.000 1.240 135 L HN 0.102 nan 8.230 nan 0.000 0.427 136 P HA 0.408 nan 4.420 nan 0.000 0.271 136 P C -0.189 177.146 177.300 0.059 0.000 1.218 136 P CA 0.115 63.257 63.100 0.069 0.000 0.780 136 P CB 1.753 33.477 31.700 0.040 0.000 0.901 137 G N 1.744 110.567 108.800 0.039 0.000 2.320 137 G HA2 0.371 4.341 3.960 0.017 0.000 0.296 137 G HA3 0.371 4.341 3.960 0.017 0.000 0.296 137 G C -1.667 173.242 174.900 0.016 0.000 1.306 137 G CA -0.880 44.238 45.100 0.030 0.000 0.836 137 G HN 0.401 nan 8.290 nan 0.000 0.517 138 R N 1.595 122.103 120.500 0.014 0.000 2.415 138 R HA 0.422 4.772 4.340 0.017 0.000 0.292 138 R C -2.093 174.217 176.300 0.016 0.000 1.295 138 R CA -1.075 55.029 56.100 0.007 0.000 1.137 138 R CB 1.518 31.817 30.300 -0.001 0.000 1.135 138 R HN 0.537 nan 8.270 nan 0.000 0.560 139 P HA 0.324 nan 4.420 nan 0.000 0.276 139 P C -0.558 176.782 177.300 0.066 0.000 1.244 139 P CA -0.624 62.500 63.100 0.039 0.000 0.801 139 P CB 1.045 32.778 31.700 0.054 0.000 1.006 140 A N 2.345 125.210 122.820 0.075 0.000 2.386 140 A HA 0.354 4.684 4.320 0.017 0.000 0.248 140 A C 0.196 177.996 177.584 0.360 0.000 1.082 140 A CA -0.400 51.734 52.037 0.162 0.000 0.789 140 A CB 0.063 19.062 19.000 -0.001 0.000 1.025 140 A HN 0.548 nan 8.150 nan 0.000 0.490 141 R N 1.202 121.928 120.500 0.376 0.000 2.409 141 R HA 0.326 4.677 4.340 0.017 0.000 0.313 141 R C -0.753 175.556 176.300 0.014 0.000 0.953 141 R CA -0.557 55.648 56.100 0.175 0.000 0.849 141 R CB 1.877 32.215 30.300 0.063 0.000 1.171 141 R HN 0.736 nan 8.270 nan 0.000 0.458 142 K N 2.670 122.832 120.400 -0.397 0.000 2.262 142 K HA 0.141 4.472 4.320 0.017 0.000 0.282 142 K C 0.346 176.629 176.600 -0.527 0.000 1.066 142 K CA -0.192 55.537 56.287 -0.930 0.000 0.901 142 K CB 1.503 33.137 32.500 -1.443 0.000 1.089 142 K HN 0.356 nan 8.250 nan 0.000 0.476 143 V N 3.036 122.711 119.914 -0.397 0.000 3.471 143 V HA 0.325 4.455 4.120 0.017 0.000 0.258 143 V C -0.329 175.645 176.094 -0.200 0.000 1.192 143 V CA 0.916 63.073 62.300 -0.239 0.000 1.116 143 V CB 0.466 32.202 31.823 -0.145 0.000 0.792 143 V HN 0.815 nan 8.190 nan 0.000 0.459 144 A N -0.295 122.377 122.820 -0.247 0.000 2.488 144 A HA 0.889 5.219 4.320 0.017 0.000 0.298 144 A C -0.639 176.855 177.584 -0.149 0.000 1.044 144 A CA 0.073 52.032 52.037 -0.130 0.000 0.693 144 A CB 1.654 20.599 19.000 -0.092 0.000 1.272 144 A HN 0.675 nan 8.150 nan 0.000 0.402 145 A N 1.520 124.328 122.820 -0.019 0.000 2.337 145 A HA 0.892 5.222 4.320 0.017 0.000 0.331 145 A C -0.685 176.970 177.584 0.118 0.000 1.137 145 A CA -0.495 51.557 52.037 0.025 0.000 0.807 145 A CB 0.657 19.704 19.000 0.079 0.000 1.250 145 A HN 0.828 nan 8.150 nan 0.000 0.468 146 I N 0.621 121.257 120.570 0.109 0.000 2.582 146 I HA 0.633 4.814 4.170 0.017 0.000 0.292 146 I C 0.231 176.430 176.117 0.137 0.000 1.066 146 I CA -0.438 60.949 61.300 0.144 0.000 1.053 146 I CB 2.689 40.747 38.000 0.097 0.000 1.241 146 I HN 0.782 nan 8.210 nan 0.000 0.421 147 G N 5.411 114.310 108.800 0.164 0.000 2.608 147 G HA2 0.584 4.555 3.960 0.017 0.000 0.285 147 G HA3 0.584 4.555 3.960 0.017 0.000 0.285 147 G C -1.274 173.732 174.900 0.177 0.000 1.407 147 G CA -0.452 44.727 45.100 0.132 0.000 1.276 147 G HN 0.552 nan 8.290 nan 0.000 0.587 148 V N -0.265 119.760 119.914 0.186 0.000 3.126 148 V HA 0.971 5.102 4.120 0.017 0.000 0.314 148 V C -0.527 175.695 176.094 0.214 0.000 1.138 148 V CA -1.552 60.907 62.300 0.265 0.000 1.034 148 V CB 2.226 34.266 31.823 0.362 0.000 1.075 148 V HN 0.966 nan 8.190 nan 0.000 0.442 149 R N 0.628 121.270 120.500 0.236 0.000 2.668 149 R HA 0.796 5.146 4.340 0.017 0.000 0.272 149 R C -2.321 174.053 176.300 0.123 0.000 1.019 149 R CA -0.516 55.688 56.100 0.174 0.000 0.894 149 R CB 2.572 32.987 30.300 0.191 0.000 1.228 149 R HN 0.761 nan 8.270 nan 0.000 0.460 150 V N 2.322 122.285 119.914 0.081 0.000 2.448 150 V HA 0.530 4.660 4.120 0.017 0.000 0.295 150 V C -0.665 175.447 176.094 0.030 0.000 1.025 150 V CA -0.576 61.739 62.300 0.025 0.000 0.859 150 V CB 1.828 33.649 31.823 -0.003 0.000 0.988 150 V HN 0.771 nan 8.190 nan 0.000 0.431 151 S N 3.789 119.498 115.700 0.015 0.000 2.594 151 S HA 0.600 5.080 4.470 0.017 0.000 0.296 151 S C 0.041 174.640 174.600 -0.001 0.000 1.124 151 S CA -0.940 57.270 58.200 0.017 0.000 1.011 151 S CB 1.560 64.777 63.200 0.028 0.000 1.016 151 S HN 0.769 nan 8.310 nan 0.000 0.485 152 R N 1.642 122.141 120.500 -0.001 0.000 3.416 152 R HA -0.258 4.093 4.340 0.017 0.000 0.263 152 R C 0.654 176.944 176.300 -0.017 0.000 1.053 152 R CA 0.583 56.678 56.100 -0.008 0.000 0.705 152 R CB -2.311 27.984 30.300 -0.009 0.000 1.124 152 R HN 1.372 nan 8.270 nan 0.000 0.444 153 A N -2.050 120.758 122.820 -0.020 0.000 2.860 153 A HA -0.244 4.087 4.320 0.017 0.000 0.267 153 A C 0.242 177.792 177.584 -0.056 0.000 1.421 153 A CA 1.853 53.870 52.037 -0.033 0.000 0.831 153 A CB -1.394 17.591 19.000 -0.026 0.000 1.041 153 A HN 0.439 nan 8.150 nan 0.000 0.623 154 T N 0.920 115.440 114.554 -0.057 0.000 2.881 154 T HA 0.605 4.966 4.350 0.017 0.000 0.290 154 T C 0.183 174.832 174.700 -0.085 0.000 1.000 154 T CA 0.185 62.242 62.100 -0.073 0.000 0.978 154 T CB 1.657 70.497 68.868 -0.047 0.000 0.997 154 T HN 1.101 nan 8.240 nan 0.000 0.443 155 T N 1.792 116.266 114.554 -0.134 0.000 2.899 155 T HA 0.750 5.111 4.350 0.017 0.000 0.295 155 T C -0.211 174.468 174.700 -0.036 0.000 1.033 155 T CA -0.660 61.366 62.100 -0.122 0.000 1.084 155 T CB 0.212 68.906 68.868 -0.291 0.000 0.979 155 T HN 0.419 nan 8.240 nan 0.000 0.532 156 L N 1.994 123.228 121.223 0.018 0.000 2.359 156 L HA 0.569 4.920 4.340 0.017 0.000 0.256 156 L C 0.393 177.286 176.870 0.037 0.000 1.026 156 L CA -1.387 53.416 54.840 -0.063 0.000 0.828 156 L CB 1.678 43.690 42.059 -0.078 0.000 1.406 156 L HN 0.878 nan 8.230 nan 0.000 0.413 157 H N 0.423 119.455 119.070 -0.064 0.000 1.452 157 H HA -0.192 4.363 4.556 -0.001 0.000 0.090 157 H C 0.261 175.763 175.328 0.291 0.000 2.770 157 H CA 0.988 57.042 56.048 0.010 0.000 1.901 157 H CB -1.191 28.574 29.762 0.005 0.000 2.257 157 H HN 0.998 nan 8.280 nan 0.000 0.961 158 G N -0.147 108.912 108.800 0.432 0.000 2.579 158 G HA2 0.377 4.347 3.960 0.017 0.000 0.080 158 G HA3 0.377 4.347 3.960 0.017 0.000 0.080 158 G C -1.390 173.651 174.900 0.235 0.000 1.040 158 G CA 0.277 45.547 45.100 0.283 0.000 1.118 158 G HN 0.951 nan 8.290 nan 0.000 0.485 159 F N -0.615 119.374 119.950 0.065 0.000 2.650 159 F HA 0.961 5.496 4.527 0.013 0.000 0.320 159 F C -0.278 175.502 175.800 -0.033 0.000 1.091 159 F CA -1.328 56.683 58.000 0.018 0.000 0.962 159 F CB 1.805 40.791 39.000 -0.024 0.000 1.363 159 F HN 1.285 nan 8.300 nan 0.000 0.482 160 A N 2.117 125.114 122.820 0.295 0.000 2.402 160 A HA 0.686 5.016 4.320 0.017 0.000 0.291 160 A C -2.359 175.356 177.584 0.218 0.000 1.051 160 A CA -0.542 51.611 52.037 0.193 0.000 0.716 160 A CB 1.391 20.546 19.000 0.259 0.000 1.223 160 A HN 1.015 nan 8.150 nan 0.000 0.425 161 L N 2.613 123.948 121.223 0.187 0.000 2.305 161 L HA 0.527 4.878 4.340 0.017 0.000 0.284 161 L C -0.940 175.978 176.870 0.080 0.000 1.013 161 L CA -0.455 54.447 54.840 0.103 0.000 0.819 161 L CB 1.095 43.209 42.059 0.093 0.000 1.227 161 L HN 0.602 nan 8.230 nan 0.000 0.417 162 N N 4.186 122.920 118.700 0.056 0.000 2.411 162 N HA 0.193 4.944 4.740 0.017 0.000 0.259 162 N C 0.122 175.659 175.510 0.045 0.000 1.103 162 N CA -0.153 52.945 53.050 0.081 0.000 0.954 162 N CB 1.051 39.566 38.487 0.047 0.000 1.085 162 N HN 0.737 nan 8.380 nan 0.000 0.485 163 C N 0.280 119.616 119.300 0.060 0.000 2.992 163 C HA 0.110 4.580 4.460 0.017 0.000 0.277 163 C C 1.302 176.316 174.990 0.039 0.000 1.564 163 C CA 0.152 59.191 59.018 0.035 0.000 1.722 163 C CB -0.144 27.613 27.740 0.027 0.000 1.895 163 C HN 0.798 nan 8.230 nan 0.000 0.701 164 D N 0.609 121.042 120.400 0.054 0.000 2.620 164 D HA 0.094 4.745 4.640 0.017 0.000 0.260 164 D C 0.240 176.591 176.300 0.084 0.000 1.367 164 D CA -0.140 53.893 54.000 0.054 0.000 0.805 164 D CB -1.202 39.620 40.800 0.037 0.000 1.096 164 D HN 0.589 nan 8.370 nan 0.000 0.488 165 C N 0.081 119.462 119.300 0.134 0.000 2.676 165 C HA 0.444 4.914 4.460 0.017 0.000 0.416 165 C C 0.773 175.853 174.990 0.149 0.000 1.299 165 C CA -1.229 57.914 59.018 0.208 0.000 2.048 165 C CB 0.453 28.422 27.740 0.382 0.000 2.713 165 C HN 0.268 nan 8.230 nan 0.000 0.624 166 D N 1.159 121.628 120.400 0.116 0.000 2.417 166 D HA 0.100 4.751 4.640 0.017 0.000 0.250 166 D C 0.704 176.961 176.300 -0.073 0.000 1.166 166 D CA -0.041 53.965 54.000 0.009 0.000 0.881 166 D CB 0.469 41.253 40.800 -0.027 0.000 1.164 166 D HN 0.679 nan 8.370 nan 0.000 0.467 167 L N 3.362 124.571 121.223 -0.024 0.000 2.591 167 L HA 0.103 4.454 4.340 0.017 0.000 0.228 167 L C 2.303 179.156 176.870 -0.028 0.000 1.133 167 L CA 0.114 54.986 54.840 0.054 0.000 0.880 167 L CB -0.096 41.992 42.059 0.048 0.000 1.033 167 L HN 0.446 nan 8.230 nan 0.000 0.450 168 A N 0.690 123.424 122.820 -0.144 0.000 1.972 168 A HA -0.172 4.159 4.320 0.017 0.000 0.219 168 A C 2.560 179.994 177.584 -0.249 0.000 1.169 168 A CA 1.607 53.557 52.037 -0.144 0.000 0.635 168 A CB -0.397 18.529 19.000 -0.124 0.000 0.810 168 A HN 0.389 nan 8.150 nan 0.000 0.446 169 A N -1.185 121.285 122.820 -0.582 0.000 2.024 169 A HA -0.029 4.302 4.320 0.017 0.000 0.220 169 A C 1.801 179.108 177.584 -0.462 0.000 1.164 169 A CA 1.393 52.958 52.037 -0.786 0.000 0.643 169 A CB -0.747 16.982 19.000 -2.119 0.000 0.806 169 A HN 0.493 nan 8.150 nan 0.000 0.451 170 F N 0.662 120.442 119.950 -0.283 0.000 2.407 170 F HA -0.092 4.444 4.527 0.015 0.000 0.299 170 F C 2.777 178.547 175.800 -0.050 0.000 1.097 170 F CA 1.558 59.506 58.000 -0.088 0.000 1.422 170 F CB -0.571 38.385 39.000 -0.075 0.000 1.067 170 F HN 0.364 nan 8.300 nan 0.000 0.539 171 T N -2.609 111.989 114.554 0.072 0.000 2.995 171 T HA -0.000 4.360 4.350 0.017 0.000 0.269 171 T C 1.912 176.620 174.700 0.013 0.000 1.091 171 T CA 0.844 62.968 62.100 0.040 0.000 1.128 171 T CB -0.375 68.499 68.868 0.010 0.000 0.891 171 T HN 0.173 nan 8.240 nan 0.000 0.492 172 A N 1.160 123.974 122.820 -0.010 0.000 2.218 172 A HA 0.545 4.875 4.320 0.017 0.000 0.209 172 A C 1.085 178.608 177.584 -0.101 0.000 1.168 172 A CA -0.122 51.884 52.037 -0.051 0.000 0.804 172 A CB -0.585 18.383 19.000 -0.053 0.000 0.834 172 A HN 0.851 nan 8.150 nan 0.000 0.482 173 I N -5.044 115.487 120.570 -0.065 0.000 3.206 173 I HA 0.633 4.814 4.170 0.017 0.000 0.313 173 I C -0.812 175.304 176.117 -0.002 0.000 1.103 173 I CA -1.350 59.896 61.300 -0.089 0.000 0.985 173 I CB 2.137 40.061 38.000 -0.125 0.000 1.240 173 I HN -0.281 nan 8.210 nan 0.000 0.464 174 V N 3.486 123.391 119.914 -0.016 0.000 2.284 174 V HA 0.314 4.444 4.120 0.017 0.000 0.260 174 V C -2.201 173.923 176.094 0.050 0.000 1.084 174 V CA -1.409 60.906 62.300 0.024 0.000 0.894 174 V CB 0.093 31.918 31.823 0.002 0.000 1.119 174 V HN 0.579 nan 8.190 nan 0.000 0.484 175 P HA 0.162 nan 4.420 nan 0.000 0.276 175 P C 0.439 177.809 177.300 0.116 0.000 1.253 175 P CA 0.011 63.205 63.100 0.157 0.000 0.766 175 P CB 0.499 32.348 31.700 0.249 0.000 0.845 176 C N 2.955 122.311 119.300 0.094 0.000 4.268 176 C HA -0.098 4.373 4.460 0.017 0.000 0.299 176 C C 1.646 176.685 174.990 0.083 0.000 1.429 176 C CA 1.146 60.215 59.018 0.085 0.000 2.018 176 C CB -2.824 24.980 27.740 0.106 0.000 1.277 176 C HN 0.989 nan 8.230 nan 0.000 0.767 177 G N -0.818 108.015 108.800 0.056 0.000 2.155 177 G HA2 -0.255 3.715 3.960 0.017 0.000 0.257 177 G HA3 -0.255 3.715 3.960 0.017 0.000 0.257 177 G C -0.189 174.759 174.900 0.081 0.000 0.983 177 G CA 0.425 45.556 45.100 0.052 0.000 0.676 177 G HN 0.778 nan 8.290 nan 0.000 0.528 178 I N 1.206 121.838 120.570 0.102 0.000 2.321 178 I HA 0.442 4.622 4.170 0.017 0.000 0.291 178 I C 0.925 177.104 176.117 0.104 0.000 0.998 178 I CA -0.314 61.057 61.300 0.119 0.000 1.227 178 I CB 1.286 39.401 38.000 0.191 0.000 1.368 178 I HN -0.019 nan 8.210 nan 0.000 0.466 179 S N 2.883 118.634 115.700 0.084 0.000 2.559 179 S HA 0.013 4.494 4.470 0.017 0.000 0.226 179 S C 0.750 175.386 174.600 0.060 0.000 1.000 179 S CA -0.188 58.055 58.200 0.073 0.000 0.948 179 S CB 0.141 63.383 63.200 0.069 0.000 0.870 179 S HN 0.783 nan 8.310 nan 0.000 0.497 180 D N 0.920 121.355 120.400 0.058 0.000 2.538 180 D HA 0.518 5.168 4.640 0.017 0.000 0.231 180 D C 0.311 176.641 176.300 0.050 0.000 1.229 180 D CA -0.220 53.803 54.000 0.039 0.000 0.828 180 D CB 0.048 40.857 40.800 0.015 0.000 1.035 180 D HN 0.244 nan 8.370 nan 0.000 0.495 181 A N -0.133 122.743 122.820 0.094 0.000 3.423 181 A HA 0.972 5.302 4.320 0.017 0.000 0.226 181 A C -1.092 176.568 177.584 0.127 0.000 1.055 181 A CA -0.303 51.821 52.037 0.145 0.000 0.786 181 A CB 1.020 20.186 19.000 0.278 0.000 1.400 181 A HN 0.506 nan 8.150 nan 0.000 0.673 182 A N -1.675 121.234 122.820 0.148 0.000 2.609 182 A HA 0.662 4.993 4.320 0.017 0.000 0.291 182 A C -1.543 176.008 177.584 -0.056 0.000 1.096 182 A CA -0.332 51.732 52.037 0.045 0.000 0.684 182 A CB 0.969 19.991 19.000 0.036 0.000 1.282 182 A HN 1.353 nan 8.150 nan 0.000 0.412 183 V N 0.421 120.235 119.914 -0.166 0.000 2.581 183 V HA 0.820 4.950 4.120 0.017 0.000 0.303 183 V C 0.385 176.324 176.094 -0.259 0.000 1.041 183 V CA -0.130 61.949 62.300 -0.369 0.000 0.907 183 V CB 1.648 33.012 31.823 -0.765 0.000 0.994 183 V HN 1.119 nan 8.190 nan 0.000 0.442 184 T N 2.005 116.410 114.554 -0.249 0.000 2.742 184 T HA 0.774 5.135 4.350 0.017 0.000 0.282 184 T C -0.573 174.049 174.700 -0.130 0.000 1.025 184 T CA 0.074 62.087 62.100 -0.144 0.000 1.020 184 T CB 1.956 70.769 68.868 -0.092 0.000 1.317 184 T HN 1.027 nan 8.240 nan 0.000 0.538 185 S N 0.121 115.781 115.700 -0.067 0.000 2.627 185 S HA 0.525 5.006 4.470 0.017 0.000 0.283 185 S C 1.112 175.694 174.600 -0.030 0.000 1.127 185 S CA -0.910 57.269 58.200 -0.035 0.000 0.863 185 S CB 0.882 64.085 63.200 0.004 0.000 1.121 185 S HN 0.625 nan 8.310 nan 0.000 0.479 186 L N 1.185 122.395 121.223 -0.022 0.000 2.042 186 L HA -0.113 4.237 4.340 0.017 0.000 0.210 186 L C 2.754 179.615 176.870 -0.016 0.000 1.076 186 L CA 1.644 56.470 54.840 -0.023 0.000 0.749 186 L CB -0.835 41.212 42.059 -0.020 0.000 0.893 186 L HN 0.783 nan 8.230 nan 0.000 0.432 187 S N -0.121 115.576 115.700 -0.006 0.000 2.368 187 S HA -0.169 4.312 4.470 0.017 0.000 0.225 187 S C 2.199 176.796 174.600 -0.005 0.000 1.030 187 S CA 1.238 59.436 58.200 -0.002 0.000 0.999 187 S CB -0.314 62.891 63.200 0.008 0.000 0.844 187 S HN 0.510 nan 8.310 nan 0.000 0.459 188 A N 1.701 124.516 122.820 -0.007 0.000 1.933 188 A HA -0.104 4.226 4.320 0.017 0.000 0.218 188 A C 2.063 179.640 177.584 -0.011 0.000 1.175 188 A CA 1.200 53.231 52.037 -0.009 0.000 0.628 188 A CB -0.380 18.612 19.000 -0.013 0.000 0.814 188 A HN 0.325 nan 8.150 nan 0.000 0.444 189 E N -0.136 120.054 120.200 -0.016 0.000 2.107 189 E HA -0.050 4.310 4.350 0.017 0.000 0.191 189 E C 1.795 178.385 176.600 -0.016 0.000 0.982 189 E CA 0.824 57.215 56.400 -0.016 0.000 0.809 189 E CB -0.249 29.436 29.700 -0.024 0.000 0.756 189 E HN 0.660 nan 8.360 nan 0.000 0.459 190 L N -0.619 120.593 121.223 -0.018 0.000 2.529 190 L HA 0.171 4.521 4.340 0.017 0.000 0.223 190 L C 1.198 178.062 176.870 -0.011 0.000 1.113 190 L CA 0.375 55.204 54.840 -0.018 0.000 0.861 190 L CB 0.089 42.134 42.059 -0.022 0.000 1.012 190 L HN 0.193 nan 8.230 nan 0.000 0.461 191 G N 1.750 110.545 108.800 -0.007 0.000 2.198 191 G HA2 -0.302 3.668 3.960 0.017 0.000 0.260 191 G HA3 -0.302 3.668 3.960 0.017 0.000 0.260 191 G C 0.229 175.127 174.900 -0.003 0.000 1.025 191 G CA 0.714 45.812 45.100 -0.004 0.000 0.769 191 G HN 0.559 nan 8.290 nan 0.000 0.507 192 R N -2.342 118.155 120.500 -0.003 0.000 2.734 192 R HA 0.670 5.021 4.340 0.017 0.000 0.271 192 R C -0.687 175.612 176.300 -0.000 0.000 1.021 192 R CA -0.616 55.483 56.100 -0.002 0.000 0.893 192 R CB 0.309 30.606 30.300 -0.004 0.000 1.244 192 R HN 0.029 nan 8.270 nan 0.000 0.464 193 T N 1.559 116.114 114.554 0.002 0.000 2.799 193 T HA 0.247 4.608 4.350 0.017 0.000 0.296 193 T C -0.336 174.366 174.700 0.003 0.000 0.947 193 T CA -0.209 61.894 62.100 0.005 0.000 1.141 193 T CB 0.625 69.498 68.868 0.007 0.000 0.891 193 T HN 0.286 nan 8.240 nan 0.000 0.533 194 V N 5.347 125.263 119.914 0.003 0.000 2.326 194 V HA 0.346 4.476 4.120 0.017 0.000 0.281 194 V C 0.873 176.971 176.094 0.006 0.000 1.015 194 V CA -1.001 61.300 62.300 0.001 0.000 0.823 194 V CB 1.079 32.899 31.823 -0.005 0.000 1.009 194 V HN 1.079 nan 8.190 nan 0.000 0.436 195 T N 1.717 116.273 114.554 0.005 0.000 2.816 195 T HA 0.386 4.746 4.350 0.017 0.000 0.282 195 T C 1.295 175.998 174.700 0.004 0.000 0.993 195 T CA -0.436 61.668 62.100 0.007 0.000 0.994 195 T CB 1.685 70.556 68.868 0.004 0.000 1.025 195 T HN 0.110 nan 8.240 nan 0.000 0.529 196 V N 1.182 121.099 119.914 0.004 0.000 2.287 196 V HA -0.146 3.984 4.120 0.017 0.000 0.248 196 V C 2.457 178.546 176.094 -0.008 0.000 1.053 196 V CA 2.124 64.421 62.300 -0.004 0.000 1.027 196 V CB -0.785 31.028 31.823 -0.015 0.000 0.646 196 V HN 0.874 nan 8.190 nan 0.000 0.447 197 D N -0.015 120.380 120.400 -0.009 0.000 2.219 197 D HA -0.157 4.493 4.640 0.017 0.000 0.205 197 D C 2.211 178.506 176.300 -0.007 0.000 0.970 197 D CA 1.311 55.306 54.000 -0.010 0.000 0.851 197 D CB -0.232 40.563 40.800 -0.009 0.000 0.943 197 D HN 0.778 nan 8.370 nan 0.000 0.488 198 E N 0.678 120.875 120.200 -0.005 0.000 2.268 198 E HA -0.115 4.245 4.350 0.017 0.000 0.195 198 E C 1.756 178.353 176.600 -0.006 0.000 0.995 198 E CA 1.042 57.438 56.400 -0.006 0.000 0.836 198 E CB -0.064 29.633 29.700 -0.005 0.000 0.763 198 E HN 0.303 nan 8.360 nan 0.000 0.491 199 V N -2.396 117.515 119.914 -0.005 0.000 3.528 199 V HA 0.286 4.417 4.120 0.017 0.000 0.294 199 V C 1.955 178.049 176.094 0.001 0.000 1.404 199 V CA -0.166 62.131 62.300 -0.005 0.000 1.065 199 V CB -0.091 31.729 31.823 -0.006 0.000 0.904 199 V HN -0.024 nan 8.190 nan 0.000 0.435 200 R N 1.476 121.976 120.500 -0.000 0.000 2.094 200 R HA -0.079 4.272 4.340 0.017 0.000 0.239 200 R C 2.490 178.794 176.300 0.008 0.000 1.137 200 R CA 2.149 58.250 56.100 0.003 0.000 0.943 200 R CB -0.584 29.711 30.300 -0.008 0.000 0.850 200 R HN 0.621 nan 8.270 nan 0.000 0.433 201 A N -0.385 122.436 122.820 0.002 0.000 1.898 201 A HA -0.158 4.172 4.320 0.017 0.000 0.216 201 A C 2.203 179.789 177.584 0.003 0.000 1.181 201 A CA 1.950 53.989 52.037 0.003 0.000 0.620 201 A CB -0.793 18.206 19.000 -0.001 0.000 0.819 201 A HN 0.376 nan 8.150 nan 0.000 0.442 202 T N -1.088 113.465 114.554 -0.002 0.000 2.867 202 T HA -0.074 4.286 4.350 0.017 0.000 0.268 202 T C 1.764 176.458 174.700 -0.010 0.000 1.057 202 T CA 1.592 63.687 62.100 -0.008 0.000 1.136 202 T CB -0.381 68.478 68.868 -0.015 0.000 0.874 202 T HN 0.089 nan 8.240 nan 0.000 0.466 203 V N 1.751 121.665 119.914 -0.001 0.000 2.295 203 V HA -0.097 4.033 4.120 0.017 0.000 0.246 203 V C 3.013 179.126 176.094 0.032 0.000 1.049 203 V CA 1.841 64.144 62.300 0.004 0.000 1.024 203 V CB -1.315 30.539 31.823 0.051 0.000 0.648 203 V HN 0.604 nan 8.190 nan 0.000 0.447 204 A N 0.035 122.882 122.820 0.045 0.000 1.883 204 A HA -0.184 4.146 4.320 0.017 0.000 0.217 204 A C 2.430 180.034 177.584 0.033 0.000 1.186 204 A CA 2.349 54.417 52.037 0.052 0.000 0.624 204 A CB -0.883 18.138 19.000 0.035 0.000 0.822 204 A HN 0.591 nan 8.150 nan 0.000 0.444 205 A N -0.333 122.497 122.820 0.016 0.000 1.902 205 A HA 0.163 4.494 4.320 0.017 0.000 0.217 205 A C 2.504 180.090 177.584 0.003 0.000 1.181 205 A CA 2.151 54.194 52.037 0.010 0.000 0.623 205 A CB -0.982 18.020 19.000 0.003 0.000 0.818 205 A HN 1.072 nan 8.150 nan 0.000 0.443 206 A N -0.619 122.195 122.820 -0.011 0.000 1.898 206 A HA 0.037 4.367 4.320 0.017 0.000 0.216 206 A C 2.230 179.798 177.584 -0.027 0.000 1.181 206 A CA 1.690 53.710 52.037 -0.029 0.000 0.620 206 A CB -0.911 18.054 19.000 -0.059 0.000 0.819 206 A HN 0.367 nan 8.150 nan 0.000 0.442 207 V N -0.717 119.188 119.914 -0.016 0.000 2.295 207 V HA -0.331 3.799 4.120 0.017 0.000 0.246 207 V C 2.668 178.789 176.094 0.045 0.000 1.049 207 V CA 2.129 64.438 62.300 0.014 0.000 1.024 207 V CB -1.104 30.775 31.823 0.093 0.000 0.648 207 V HN 0.710 nan 8.190 nan 0.000 0.447 208 C N 0.146 119.474 119.300 0.046 0.000 2.425 208 C HA -0.063 4.407 4.460 0.017 0.000 0.277 208 C C 3.080 178.091 174.990 0.035 0.000 1.280 208 C CA 0.717 59.764 59.018 0.048 0.000 1.744 208 C CB -1.351 26.413 27.740 0.039 0.000 1.989 208 C HN 0.639 nan 8.230 nan 0.000 0.491 209 A N 0.515 123.348 122.820 0.021 0.000 1.898 209 A HA 0.098 4.429 4.320 0.017 0.000 0.216 209 A C 2.368 179.962 177.584 0.017 0.000 1.181 209 A CA 1.960 54.006 52.037 0.015 0.000 0.620 209 A CB -0.883 18.121 19.000 0.005 0.000 0.819 209 A HN 0.558 nan 8.150 nan 0.000 0.442 210 A N -0.227 122.600 122.820 0.011 0.000 1.933 210 A HA -0.022 4.309 4.320 0.017 0.000 0.218 210 A C 2.114 179.720 177.584 0.035 0.000 1.175 210 A CA 1.427 53.470 52.037 0.010 0.000 0.628 210 A CB -0.596 18.394 19.000 -0.016 0.000 0.814 210 A HN 0.475 nan 8.150 nan 0.000 0.444 211 L N -0.721 120.537 121.223 0.059 0.000 2.131 211 L HA -0.133 4.217 4.340 0.017 0.000 0.210 211 L C 0.928 177.838 176.870 0.067 0.000 1.092 211 L CA 1.143 56.037 54.840 0.090 0.000 0.759 211 L CB -0.308 41.821 42.059 0.117 0.000 0.903 211 L HN 0.255 nan 8.230 nan 0.000 0.435 212 D N -0.531 119.897 120.400 0.047 0.000 2.402 212 D HA 0.169 4.820 4.640 0.017 0.000 0.216 212 D C 1.331 177.647 176.300 0.028 0.000 1.128 212 D CA 0.706 54.728 54.000 0.036 0.000 0.833 212 D CB 0.786 41.603 40.800 0.030 0.000 0.971 212 D HN 0.264 nan 8.370 nan 0.000 0.503 213 G N 1.160 109.976 108.800 0.027 0.000 2.147 213 G HA2 -0.280 3.690 3.960 0.017 0.000 0.244 213 G HA3 -0.280 3.690 3.960 0.017 0.000 0.244 213 G C 0.767 175.676 174.900 0.015 0.000 1.005 213 G CA 0.584 45.696 45.100 0.021 0.000 0.713 213 G HN 0.499 nan 8.290 nan 0.000 0.515 214 V N -2.371 117.551 119.914 0.013 0.000 2.915 214 V HA 0.639 4.769 4.120 0.017 0.000 0.364 214 V C 0.884 176.982 176.094 0.006 0.000 1.354 214 V CA -0.769 61.536 62.300 0.009 0.000 1.213 214 V CB 0.209 32.038 31.823 0.010 0.000 1.268 214 V HN 0.307 nan 8.190 nan 0.000 0.557 215 L N 3.446 124.671 121.223 0.003 0.000 2.453 215 L HA 0.340 4.691 4.340 0.017 0.000 0.272 215 L C -0.723 176.146 176.870 -0.001 0.000 1.182 215 L CA -0.997 53.842 54.840 -0.003 0.000 0.858 215 L CB 0.629 42.683 42.059 -0.009 0.000 1.120 215 L HN 0.351 nan 8.230 nan 0.000 0.474 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 216 P CB 0.000 31.699 31.700 -0.002 0.000 0.726