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 3d5p_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXEVIESKWY KKDGASSASI DDVEKLLNTT LPKQYKSFLL WSNGGEGKLG DATA SEQUENCE DNYIYIWAIE DVIAYNHDYG IQKYLQKEYW AFGXDGDIGY ILHLSDNSIY DATA SEQUENCE RVDLGDLDIT SIKYIAPSFD DFLGKAIYLN FNK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.893 174.900 -0.012 0.000 0.946 0 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 3 V N 3.485 123.390 119.914 -0.015 0.000 2.408 3 V HA 0.225 4.345 4.120 -0.000 0.000 0.267 3 V C -0.092 175.990 176.094 -0.019 0.000 1.047 3 V CA -0.313 61.977 62.300 -0.016 0.000 0.937 3 V CB 0.387 32.204 31.823 -0.011 0.000 0.999 3 V HN 0.481 nan 8.190 nan 0.000 0.472 4 I N 4.781 125.336 120.570 -0.025 0.000 2.337 4 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 4 I C 0.389 176.487 176.117 -0.032 0.000 1.041 4 I CA -0.075 61.206 61.300 -0.031 0.000 1.199 4 I CB 1.027 39.005 38.000 -0.036 0.000 1.370 4 I HN 0.712 nan 8.210 nan 0.000 0.470 5 E N 4.696 124.879 120.200 -0.029 0.000 2.115 5 E HA 0.309 4.659 4.350 -0.000 0.000 0.282 5 E C -0.594 175.985 176.600 -0.035 0.000 0.987 5 E CA -0.172 56.213 56.400 -0.024 0.000 0.797 5 E CB 1.041 30.735 29.700 -0.010 0.000 1.086 5 E HN 0.542 nan 8.360 nan 0.000 0.397 6 S N 4.945 120.624 115.700 -0.034 0.000 2.605 6 S HA 0.435 4.905 4.470 -0.000 0.000 0.308 6 S C -1.027 173.563 174.600 -0.016 0.000 1.113 6 S CA -0.825 57.352 58.200 -0.038 0.000 1.049 6 S CB 0.819 63.989 63.200 -0.049 0.000 1.001 6 S HN 0.452 nan 8.310 nan 0.000 0.480 7 K N 3.715 124.100 120.400 -0.025 0.000 2.397 7 K HA 0.335 4.655 4.320 -0.000 0.000 0.253 7 K C -1.662 174.898 176.600 -0.065 0.000 0.932 7 K CA -0.675 55.547 56.287 -0.109 0.000 0.795 7 K CB 1.602 33.955 32.500 -0.244 0.000 1.159 7 K HN 0.730 nan 8.250 nan 0.000 0.424 8 W N 4.892 126.049 121.300 -0.239 0.000 2.600 8 W HA 0.292 4.952 4.660 0.000 0.000 0.325 8 W C -1.432 174.934 176.519 -0.256 0.000 1.034 8 W CA -0.632 56.654 57.345 -0.098 0.000 1.226 8 W CB 0.993 30.584 29.460 0.217 0.000 1.379 8 W HN 0.576 nan 8.180 nan 0.000 0.466 9 Y N 5.159 125.124 120.300 -0.558 0.000 2.650 9 Y HA 0.141 4.691 4.550 -0.000 0.000 0.343 9 Y C 0.819 176.468 175.900 -0.419 0.000 1.078 9 Y CA -0.062 57.823 58.100 -0.358 0.000 1.356 9 Y CB 0.290 38.572 38.460 -0.298 0.000 1.204 9 Y HN 0.124 nan 8.280 nan 0.000 0.508 10 K N 4.340 124.692 120.400 -0.080 0.000 2.322 10 K HA 0.238 4.558 4.320 -0.000 0.000 0.283 10 K C -0.459 176.079 176.600 -0.105 0.000 1.042 10 K CA -0.389 55.862 56.287 -0.061 0.000 0.958 10 K CB 0.581 32.909 32.500 -0.287 0.000 0.984 10 K HN 0.561 nan 8.250 nan 0.000 0.473 11 K N 2.320 122.671 120.400 -0.081 0.000 2.132 11 K HA 0.173 4.493 4.320 -0.000 0.000 0.241 11 K C -0.618 175.889 176.600 -0.156 0.000 1.000 11 K CA -0.958 55.291 56.287 -0.064 0.000 0.911 11 K CB 0.650 33.167 32.500 0.028 0.000 1.093 11 K HN 0.600 nan 8.250 nan 0.000 0.460 12 D N 0.924 121.264 120.400 -0.100 0.000 2.449 12 D HA 0.016 4.656 4.640 -0.000 0.000 0.236 12 D C 0.391 176.621 176.300 -0.116 0.000 1.149 12 D CA 0.460 54.392 54.000 -0.113 0.000 0.878 12 D CB 0.477 41.243 40.800 -0.056 0.000 1.198 12 D HN 0.586 nan 8.370 nan 0.000 0.446 13 G N 0.177 108.894 108.800 -0.138 0.000 2.554 13 G HA2 0.391 4.351 3.960 -0.000 0.000 0.238 13 G HA3 0.391 4.351 3.960 -0.000 0.000 0.238 13 G C 0.007 174.877 174.900 -0.049 0.000 1.259 13 G CA -0.208 44.829 45.100 -0.105 0.000 0.843 13 G HN 0.566 nan 8.290 nan 0.000 0.582 14 A N 1.401 124.199 122.820 -0.037 0.000 2.462 14 A HA 0.513 4.833 4.320 -0.000 0.000 0.243 14 A C 1.134 178.707 177.584 -0.018 0.000 1.076 14 A CA 0.291 52.318 52.037 -0.016 0.000 0.773 14 A CB 0.013 19.001 19.000 -0.019 0.000 1.010 14 A HN 1.733 nan 8.150 nan 0.000 0.493 15 S N 1.944 117.639 115.700 -0.008 0.000 2.572 15 S HA 0.192 4.661 4.470 -0.000 0.000 0.279 15 S C 1.295 175.887 174.600 -0.013 0.000 1.341 15 S CA -0.017 58.178 58.200 -0.009 0.000 1.043 15 S CB 0.920 64.118 63.200 -0.003 0.000 0.887 15 S HN 1.577 nan 8.310 nan 0.000 0.516 16 S N 2.730 118.422 115.700 -0.015 0.000 2.400 16 S HA -0.136 4.334 4.470 -0.000 0.000 0.232 16 S C 1.973 176.565 174.600 -0.014 0.000 1.025 16 S CA 0.733 58.922 58.200 -0.018 0.000 0.993 16 S CB -1.160 62.031 63.200 -0.016 0.000 0.808 16 S HN 1.144 nan 8.310 nan 0.000 0.478 17 A N 2.326 125.141 122.820 -0.008 0.000 1.933 17 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 17 A C 2.540 180.122 177.584 -0.003 0.000 1.175 17 A CA 1.991 54.025 52.037 -0.005 0.000 0.628 17 A CB -1.227 17.771 19.000 -0.002 0.000 0.814 17 A HN 0.854 nan 8.150 nan 0.000 0.444 18 S N -0.154 115.546 115.700 0.000 0.000 2.402 18 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 18 S C 1.823 176.428 174.600 0.007 0.000 1.021 18 S CA 1.298 59.504 58.200 0.009 0.000 0.974 18 S CB -0.629 62.582 63.200 0.018 0.000 0.800 18 S HN 0.483 nan 8.310 nan 0.000 0.484 19 I N 1.981 122.546 120.570 -0.008 0.000 2.333 19 I HA -0.097 4.073 4.170 -0.000 0.000 0.246 19 I C 2.134 178.241 176.117 -0.017 0.000 1.106 19 I CA 1.224 62.512 61.300 -0.019 0.000 1.411 19 I CB -0.420 37.552 38.000 -0.047 0.000 1.082 19 I HN 0.174 nan 8.210 nan 0.000 0.420 20 D N 1.107 121.498 120.400 -0.016 0.000 2.123 20 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 20 D C 1.743 178.035 176.300 -0.013 0.000 0.992 20 D CA 1.303 55.293 54.000 -0.015 0.000 0.833 20 D CB -0.353 40.440 40.800 -0.012 0.000 0.954 20 D HN 0.259 nan 8.370 nan 0.000 0.455 21 D N -0.211 120.186 120.400 -0.006 0.000 2.144 21 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 21 D C 2.217 178.513 176.300 -0.006 0.000 0.984 21 D CA 0.402 54.401 54.000 -0.002 0.000 0.834 21 D CB -0.180 40.624 40.800 0.006 0.000 0.955 21 D HN 0.097 nan 8.370 nan 0.000 0.465 22 V N 1.037 120.948 119.914 -0.006 0.000 2.379 22 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 22 V C 2.262 178.322 176.094 -0.058 0.000 1.044 22 V CA 1.371 63.660 62.300 -0.018 0.000 1.036 22 V CB -0.332 31.495 31.823 0.008 0.000 0.664 22 V HN 0.180 nan 8.190 nan 0.000 0.453 23 E N 0.020 120.190 120.200 -0.049 0.000 2.110 23 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 23 E C 2.281 178.850 176.600 -0.050 0.000 0.988 23 E CA 1.184 57.547 56.400 -0.062 0.000 0.804 23 E CB -0.119 29.556 29.700 -0.042 0.000 0.745 23 E HN 0.572 nan 8.360 nan 0.000 0.458 24 K N 0.544 120.925 120.400 -0.032 0.000 2.057 24 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 24 K C 2.231 178.820 176.600 -0.019 0.000 1.050 24 K CA 0.859 57.134 56.287 -0.020 0.000 0.935 24 K CB -0.117 32.376 32.500 -0.012 0.000 0.715 24 K HN 0.106 nan 8.250 nan 0.000 0.439 25 L N 0.851 122.061 121.223 -0.021 0.000 2.131 25 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 25 L C 2.060 178.919 176.870 -0.018 0.000 1.092 25 L CA 0.947 55.780 54.840 -0.011 0.000 0.759 25 L CB -0.185 41.873 42.059 -0.002 0.000 0.903 25 L HN 0.191 nan 8.230 nan 0.000 0.435 26 L N -1.015 120.167 121.223 -0.068 0.000 2.529 26 L HA 0.049 4.389 4.340 -0.000 0.000 0.223 26 L C 0.660 177.504 176.870 -0.044 0.000 1.113 26 L CA -0.094 54.686 54.840 -0.100 0.000 0.861 26 L CB -0.259 41.620 42.059 -0.300 0.000 1.012 26 L HN 0.354 nan 8.230 nan 0.000 0.461 27 N N 0.931 119.611 118.700 -0.032 0.000 2.727 27 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 27 N C -0.256 175.242 175.510 -0.020 0.000 1.048 27 N CA 1.117 54.158 53.050 -0.015 0.000 0.714 27 N CB -0.734 37.758 38.487 0.007 0.000 0.959 27 N HN 0.403 nan 8.380 nan 0.000 0.544 28 T N -1.587 112.940 114.554 -0.046 0.000 2.802 28 T HA 0.609 4.959 4.350 -0.000 0.000 0.311 28 T C -0.873 173.793 174.700 -0.057 0.000 1.405 28 T CA 0.041 62.112 62.100 -0.048 0.000 1.016 28 T CB 1.024 69.854 68.868 -0.063 0.000 1.352 28 T HN 0.308 nan 8.240 nan 0.000 0.498 29 T N 1.614 116.142 114.554 -0.043 0.000 2.867 29 T HA 0.731 5.081 4.350 -0.000 0.000 0.282 29 T C 0.125 174.805 174.700 -0.033 0.000 1.000 29 T CA -0.774 61.305 62.100 -0.035 0.000 1.042 29 T CB 0.457 69.312 68.868 -0.021 0.000 0.973 29 T HN 0.493 nan 8.240 nan 0.000 0.465 30 L N 3.050 124.264 121.223 -0.015 0.000 2.439 30 L HA 0.407 4.747 4.340 -0.000 0.000 0.261 30 L C -2.065 174.833 176.870 0.046 0.000 1.153 30 L CA -2.539 52.322 54.840 0.034 0.000 0.808 30 L CB 0.377 42.507 42.059 0.118 0.000 1.126 30 L HN 0.453 nan 8.230 nan 0.000 0.460 31 P HA -0.043 nan 4.420 nan 0.000 0.265 31 P C 0.359 177.685 177.300 0.043 0.000 1.193 31 P CA -0.065 63.062 63.100 0.045 0.000 0.765 31 P CB 0.799 32.520 31.700 0.034 0.000 0.823 32 K N 3.016 123.426 120.400 0.017 0.000 2.063 32 K HA -0.226 4.093 4.320 -0.000 0.000 0.208 32 K C 1.769 178.363 176.600 -0.011 0.000 1.048 32 K CA 1.933 58.220 56.287 -0.000 0.000 0.928 32 K CB -0.969 31.531 32.500 0.001 0.000 0.713 32 K HN 0.556 nan 8.250 nan 0.000 0.442 33 Q N -1.798 118.008 119.800 0.010 0.000 2.119 33 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 33 Q C 2.036 177.965 176.000 -0.119 0.000 0.972 33 Q CA 1.836 57.649 55.803 0.016 0.000 0.847 33 Q CB -0.294 28.509 28.738 0.109 0.000 0.903 33 Q HN 0.677 nan 8.270 nan 0.000 0.433 34 Y N 1.937 122.008 120.300 -0.382 0.000 2.145 34 Y HA -0.202 4.347 4.550 -0.000 0.000 0.286 34 Y C 1.805 177.481 175.900 -0.373 0.000 1.145 34 Y CA 1.492 59.145 58.100 -0.745 0.000 1.148 34 Y CB 0.007 38.132 38.460 -0.559 0.000 0.981 34 Y HN -0.124 nan 8.280 nan 0.000 0.507 35 K N -0.075 120.153 120.400 -0.287 0.000 2.057 35 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 35 K C 2.339 178.833 176.600 -0.177 0.000 1.049 35 K CA 1.774 57.899 56.287 -0.270 0.000 0.931 35 K CB -0.361 32.060 32.500 -0.131 0.000 0.714 35 K HN 0.488 nan 8.250 nan 0.000 0.440 36 S N 0.829 116.466 115.700 -0.107 0.000 2.382 36 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 36 S C 1.915 176.506 174.600 -0.014 0.000 1.027 36 S CA 0.845 59.017 58.200 -0.046 0.000 0.991 36 S CB -0.580 62.608 63.200 -0.021 0.000 0.823 36 S HN 0.312 nan 8.310 nan 0.000 0.469 37 F N 2.411 122.246 119.950 -0.191 0.000 2.146 37 F HA 0.159 4.686 4.527 -0.000 0.000 0.298 37 F C 1.962 177.756 175.800 -0.011 0.000 1.096 37 F CA 1.044 58.988 58.000 -0.093 0.000 1.275 37 F CB -0.341 38.517 39.000 -0.237 0.000 1.008 37 F HN 0.116 nan 8.300 nan 0.000 0.480 38 L N -0.141 121.027 121.223 -0.091 0.000 2.083 38 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 38 L C 2.387 179.201 176.870 -0.094 0.000 1.083 38 L CA 1.101 55.870 54.840 -0.118 0.000 0.752 38 L CB -0.791 41.121 42.059 -0.245 0.000 0.899 38 L HN 0.214 nan 8.230 nan 0.000 0.433 39 L N -1.839 119.340 121.223 -0.074 0.000 2.265 39 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 39 L C 2.282 179.158 176.870 0.011 0.000 1.117 39 L CA 1.179 56.001 54.840 -0.031 0.000 0.782 39 L CB -0.404 41.645 42.059 -0.017 0.000 0.914 39 L HN 0.445 nan 8.230 nan 0.000 0.441 40 W N -0.407 120.757 121.300 -0.227 0.000 2.526 40 W HA 0.067 4.726 4.660 -0.000 0.000 0.294 40 W C 1.080 177.455 176.519 -0.241 0.000 1.181 40 W CA 0.495 57.693 57.345 -0.245 0.000 1.373 40 W CB 0.431 29.694 29.460 -0.327 0.000 1.112 40 W HN -0.123 nan 8.180 nan 0.000 0.545 41 S N 1.218 116.696 115.700 -0.370 0.000 2.776 41 S HA 0.196 4.666 4.470 -0.000 0.000 0.284 41 S C -0.963 173.588 174.600 -0.083 0.000 1.160 41 S CA -0.736 57.235 58.200 -0.383 0.000 1.051 41 S CB 0.122 63.047 63.200 -0.458 0.000 1.037 41 S HN 0.122 nan 8.310 nan 0.000 0.485 42 N N 3.983 122.682 118.700 -0.002 0.000 3.050 42 N HA 0.449 5.188 4.740 -0.000 0.000 0.289 42 N C 0.762 176.411 175.510 0.231 0.000 1.209 42 N CA 1.600 54.708 53.050 0.097 0.000 1.154 42 N CB -0.443 38.081 38.487 0.063 0.000 1.444 42 N HN 1.064 nan 8.380 nan 0.000 0.529 43 G N 0.459 109.484 108.800 0.374 0.000 2.466 43 G HA2 0.336 4.295 3.960 -0.000 0.000 0.218 43 G HA3 0.336 4.295 3.960 -0.000 0.000 0.218 43 G C 0.130 175.425 174.900 0.659 0.000 1.237 43 G CA -0.267 45.151 45.100 0.531 0.000 0.954 43 G HN 1.351 nan 8.290 nan 0.000 0.580 44 G N -1.225 107.868 108.800 0.488 0.000 2.434 44 G HA2 0.590 4.550 3.960 -0.000 0.000 0.671 44 G HA3 0.590 4.550 3.960 -0.000 0.000 0.671 44 G C -0.597 174.295 174.900 -0.014 0.000 1.280 44 G CA 0.846 46.078 45.100 0.220 0.000 0.975 44 G HN 2.815 nan 8.290 nan 0.000 0.510 45 E N -0.422 119.356 120.200 -0.704 0.000 2.430 45 E HA 0.795 5.145 4.350 -0.000 0.000 0.279 45 E C -0.049 175.910 176.600 -1.068 0.000 1.003 45 E CA -0.098 55.863 56.400 -0.732 0.000 0.801 45 E CB 1.401 30.979 29.700 -0.204 0.000 1.313 45 E HN 2.357 nan 8.360 nan 0.000 0.459 46 G N 0.393 108.866 108.800 -0.544 0.000 2.550 46 G HA2 0.444 4.404 3.960 -0.000 0.000 0.293 46 G HA3 0.444 4.404 3.960 -0.000 0.000 0.293 46 G C -1.711 173.202 174.900 0.022 0.000 1.402 46 G CA -0.808 44.217 45.100 -0.124 0.000 0.784 46 G HN 0.457 nan 8.290 nan 0.000 0.482 47 K N 0.844 121.257 120.400 0.022 0.000 2.507 47 K HA 0.552 4.872 4.320 -0.000 0.000 0.253 47 K C -0.937 175.593 176.600 -0.117 0.000 0.969 47 K CA -0.560 55.628 56.287 -0.165 0.000 0.908 47 K CB 0.736 33.089 32.500 -0.246 0.000 1.127 47 K HN 0.338 nan 8.250 nan 0.000 0.437 48 L N 4.769 125.911 121.223 -0.135 0.000 2.276 48 L HA 0.361 4.701 4.340 -0.000 0.000 0.286 48 L C 1.045 177.790 176.870 -0.209 0.000 1.024 48 L CA -0.265 54.493 54.840 -0.138 0.000 0.826 48 L CB 1.033 42.998 42.059 -0.156 0.000 1.211 48 L HN 1.067 nan 8.230 nan 0.000 0.422 49 G N 3.335 112.033 108.800 -0.171 0.000 2.622 49 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.307 49 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.307 49 G C 0.433 175.205 174.900 -0.213 0.000 1.226 49 G CA 0.482 45.476 45.100 -0.177 0.000 0.997 49 G HN 0.663 nan 8.290 nan 0.000 0.551 50 D N 2.142 122.408 120.400 -0.224 0.000 2.340 50 D HA 0.106 4.746 4.640 -0.000 0.000 0.220 50 D C 0.541 176.683 176.300 -0.262 0.000 1.039 50 D CA 0.196 54.068 54.000 -0.215 0.000 0.866 50 D CB -0.137 40.579 40.800 -0.139 0.000 0.913 50 D HN 0.329 nan 8.370 nan 0.000 0.523 51 N N 1.095 119.626 118.700 -0.283 0.000 2.437 51 N HA 0.087 4.827 4.740 -0.000 0.000 0.259 51 N C -0.671 174.715 175.510 -0.206 0.000 0.983 51 N CA -0.320 52.632 53.050 -0.163 0.000 0.937 51 N CB 0.899 39.319 38.487 -0.111 0.000 1.122 51 N HN -0.010 nan 8.380 nan 0.000 0.499 52 Y N 1.946 122.284 120.300 0.064 0.000 2.359 52 Y HA 0.339 4.889 4.550 -0.000 0.000 0.334 52 Y C 0.674 176.576 175.900 0.004 0.000 1.058 52 Y CA -0.046 58.044 58.100 -0.017 0.000 1.244 52 Y CB 0.607 39.095 38.460 0.047 0.000 1.187 52 Y HN 0.289 nan 8.280 nan 0.000 0.510 53 I N 4.381 124.936 120.570 -0.024 0.000 2.499 53 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 53 I C -1.436 174.643 176.117 -0.063 0.000 1.048 53 I CA -0.948 60.412 61.300 0.101 0.000 1.062 53 I CB 1.626 39.727 38.000 0.169 0.000 1.238 53 I HN 0.410 nan 8.210 nan 0.000 0.426 54 Y N 6.377 126.830 120.300 0.254 0.000 2.328 54 Y HA 0.588 5.138 4.550 -0.000 0.000 0.333 54 Y C -0.122 175.859 175.900 0.135 0.000 0.958 54 Y CA -0.654 57.568 58.100 0.204 0.000 1.167 54 Y CB 1.267 39.828 38.460 0.168 0.000 1.151 54 Y HN 0.304 nan 8.280 nan 0.000 0.470 55 I N 3.306 124.138 120.570 0.437 0.000 2.412 55 I HA 0.267 4.437 4.170 -0.000 0.000 0.296 55 I C -0.703 175.692 176.117 0.463 0.000 0.987 55 I CA -0.903 60.639 61.300 0.403 0.000 1.180 55 I CB 1.069 39.515 38.000 0.742 0.000 1.340 55 I HN 0.480 nan 8.210 nan 0.000 0.455 56 W N 4.032 125.603 121.300 0.452 0.000 2.202 56 W HA 0.458 5.118 4.660 -0.000 0.000 0.332 56 W C 0.472 177.240 176.519 0.416 0.000 1.263 56 W CA -1.158 56.425 57.345 0.397 0.000 1.223 56 W CB 0.267 29.945 29.460 0.364 0.000 1.128 56 W HN 0.421 nan 8.180 nan 0.000 0.573 57 A N 2.977 126.150 122.820 0.588 0.000 2.483 57 A HA 0.110 4.430 4.320 -0.000 0.000 0.238 57 A C 1.195 179.012 177.584 0.389 0.000 1.070 57 A CA -0.324 51.952 52.037 0.399 0.000 0.770 57 A CB 0.310 19.487 19.000 0.295 0.000 1.008 57 A HN 0.634 nan 8.150 nan 0.000 0.497 58 I N 0.904 121.636 120.570 0.271 0.000 2.335 58 I HA -0.190 3.979 4.170 -0.000 0.000 0.251 58 I C 2.324 178.570 176.117 0.215 0.000 1.129 58 I CA 2.201 63.642 61.300 0.236 0.000 1.402 58 I CB -0.342 37.724 38.000 0.110 0.000 1.069 58 I HN 0.817 nan 8.210 nan 0.000 0.424 59 E N -0.750 119.552 120.200 0.171 0.000 2.478 59 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 59 E C 0.568 177.243 176.600 0.125 0.000 1.046 59 E CA 0.963 57.437 56.400 0.122 0.000 0.870 59 E CB -0.360 29.390 29.700 0.083 0.000 0.818 59 E HN 0.494 nan 8.360 nan 0.000 0.527 60 D N 0.414 120.933 120.400 0.199 0.000 2.417 60 D HA 0.066 4.706 4.640 -0.000 0.000 0.207 60 D C 1.886 178.333 176.300 0.244 0.000 1.075 60 D CA 0.040 54.123 54.000 0.138 0.000 0.851 60 D CB 0.572 41.477 40.800 0.175 0.000 0.976 60 D HN 0.017 nan 8.370 nan 0.000 0.505 61 V N 1.254 121.415 119.914 0.411 0.000 2.343 61 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 61 V C 2.427 178.814 176.094 0.489 0.000 1.051 61 V CA 1.217 63.864 62.300 0.577 0.000 1.036 61 V CB -0.261 31.936 31.823 0.624 0.000 0.654 61 V HN 0.203 nan 8.190 nan 0.000 0.451 62 I N 0.326 121.110 120.570 0.357 0.000 2.226 62 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 62 I C 2.659 178.935 176.117 0.265 0.000 1.100 62 I CA 1.486 63.013 61.300 0.378 0.000 1.374 62 I CB -0.602 37.542 38.000 0.241 0.000 1.057 62 I HN 0.292 nan 8.210 nan 0.000 0.413 63 A N 0.201 123.082 122.820 0.103 0.000 1.902 63 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 63 A C 2.154 179.696 177.584 -0.070 0.000 1.181 63 A CA 1.496 53.520 52.037 -0.021 0.000 0.623 63 A CB -0.924 17.971 19.000 -0.176 0.000 0.818 63 A HN 0.360 nan 8.150 nan 0.000 0.443 64 Y N 0.723 120.954 120.300 -0.116 0.000 2.145 64 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 64 Y C 2.550 178.450 175.900 0.001 0.000 1.145 64 Y CA 1.395 59.315 58.100 -0.299 0.000 1.148 64 Y CB -0.489 37.400 38.460 -0.951 0.000 0.981 64 Y HN 0.359 nan 8.280 nan 0.000 0.507 65 N N -0.880 118.023 118.700 0.337 0.000 2.149 65 N HA -0.246 4.493 4.740 -0.000 0.000 0.188 65 N C 1.761 177.369 175.510 0.164 0.000 1.019 65 N CA 1.629 54.853 53.050 0.290 0.000 0.857 65 N CB -0.424 38.211 38.487 0.246 0.000 0.997 65 N HN 0.476 nan 8.380 nan 0.000 0.426 66 H N 0.875 119.992 119.070 0.078 0.000 2.357 66 H HA -0.081 4.474 4.556 -0.000 0.000 0.301 66 H C 1.662 176.985 175.328 -0.008 0.000 1.082 66 H CA 1.941 58.004 56.048 0.024 0.000 1.342 66 H CB -0.282 29.491 29.762 0.018 0.000 1.389 66 H HN 0.153 nan 8.280 nan 0.000 0.511 67 D N -1.135 119.186 120.400 -0.132 0.000 2.144 67 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 67 D C 1.155 177.300 176.300 -0.258 0.000 0.978 67 D CA 1.021 54.851 54.000 -0.283 0.000 0.833 67 D CB -0.162 40.423 40.800 -0.359 0.000 0.961 67 D HN 0.462 nan 8.370 nan 0.000 0.470 68 Y N -0.454 119.836 120.300 -0.016 0.000 2.511 68 Y HA 0.275 4.825 4.550 -0.000 0.000 0.279 68 Y C 1.796 177.710 175.900 0.023 0.000 1.157 68 Y CA 0.561 58.669 58.100 0.014 0.000 1.300 68 Y CB 0.309 38.811 38.460 0.070 0.000 1.052 68 Y HN 0.072 nan 8.280 nan 0.000 0.529 69 G N 0.430 109.297 108.800 0.111 0.000 2.225 69 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 69 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 69 G C 0.838 175.828 174.900 0.149 0.000 1.060 69 G CA 0.480 45.648 45.100 0.113 0.000 0.833 69 G HN 0.256 nan 8.290 nan 0.000 0.498 70 I N -0.436 120.169 120.570 0.060 0.000 2.179 70 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 70 I C 2.701 178.757 176.117 -0.101 0.000 1.088 70 I CA 2.141 63.433 61.300 -0.014 0.000 1.357 70 I CB -0.939 37.022 38.000 -0.066 0.000 1.051 70 I HN 0.338 nan 8.210 nan 0.000 0.409 71 Q N 0.436 120.116 119.800 -0.200 0.000 2.187 71 Q HA -0.129 4.210 4.340 -0.000 0.000 0.199 71 Q C 2.169 178.095 176.000 -0.124 0.000 0.957 71 Q CA 1.038 56.717 55.803 -0.207 0.000 0.857 71 Q CB -0.291 28.280 28.738 -0.277 0.000 0.929 71 Q HN 0.426 nan 8.270 nan 0.000 0.453 72 K N -0.615 119.700 120.400 -0.140 0.000 2.057 72 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 72 K C 1.042 177.436 176.600 -0.343 0.000 1.049 72 K CA 1.377 57.508 56.287 -0.260 0.000 0.931 72 K CB -0.049 32.224 32.500 -0.378 0.000 0.714 72 K HN 0.212 nan 8.250 nan 0.000 0.440 73 Y N -0.025 120.224 120.300 -0.086 0.000 2.503 73 Y HA 0.162 4.712 4.550 -0.000 0.000 0.277 73 Y C 1.497 177.323 175.900 -0.123 0.000 1.102 73 Y CA 0.052 58.096 58.100 -0.093 0.000 1.261 73 Y CB 0.385 38.789 38.460 -0.094 0.000 1.096 73 Y HN -0.043 nan 8.280 nan 0.000 0.546 74 L N -0.921 120.292 121.223 -0.017 0.000 2.540 74 L HA 0.268 4.608 4.340 -0.000 0.000 0.188 74 L C -0.119 176.717 176.870 -0.056 0.000 1.294 74 L CA -0.082 54.682 54.840 -0.128 0.000 2.669 74 L CB -0.056 41.854 42.059 -0.249 0.000 2.507 74 L HN -0.071 nan 8.230 nan 0.000 1.090 75 Q N -1.520 118.302 119.800 0.038 0.000 2.511 75 Q HA 0.092 4.431 4.340 -0.000 0.000 0.289 75 Q C 0.303 176.366 176.000 0.105 0.000 1.021 75 Q CA -0.441 55.432 55.803 0.117 0.000 0.785 75 Q CB 2.309 31.191 28.738 0.240 0.000 1.472 75 Q HN 0.162 nan 8.270 nan 0.000 0.411 76 K N -0.906 119.551 120.400 0.095 0.000 2.362 76 K HA -0.167 4.153 4.320 -0.000 0.000 0.202 76 K C 0.636 177.400 176.600 0.275 0.000 1.045 76 K CA 1.940 58.315 56.287 0.147 0.000 0.936 76 K CB -0.291 32.312 32.500 0.172 0.000 0.747 76 K HN 0.610 nan 8.250 nan 0.000 0.467 77 E N -0.853 119.466 120.200 0.197 0.000 2.478 77 E HA 0.215 4.564 4.350 -0.000 0.000 0.194 77 E C -0.560 176.124 176.600 0.140 0.000 1.045 77 E CA 0.218 56.723 56.400 0.175 0.000 0.868 77 E CB -0.084 29.667 29.700 0.084 0.000 0.885 77 E HN 0.708 nan 8.360 nan 0.000 0.505 78 Y N -0.778 119.613 120.300 0.151 0.000 2.335 78 Y HA 0.435 4.985 4.550 -0.000 0.000 0.338 78 Y C -0.729 175.107 175.900 -0.107 0.000 0.977 78 Y CA -0.935 57.196 58.100 0.052 0.000 1.114 78 Y CB 0.946 39.309 38.460 -0.162 0.000 1.182 78 Y HN -0.108 nan 8.280 nan 0.000 0.463 79 W N 2.116 123.561 121.300 0.242 0.000 2.781 79 W HA 0.735 5.395 4.660 -0.000 0.000 0.333 79 W C -0.680 175.977 176.519 0.231 0.000 1.047 79 W CA -0.981 56.501 57.345 0.228 0.000 1.236 79 W CB 1.553 31.133 29.460 0.201 0.000 1.394 79 W HN 0.638 nan 8.180 nan 0.000 0.466 80 A N 3.222 126.263 122.820 0.368 0.000 2.388 80 A HA 0.497 4.817 4.320 -0.000 0.000 0.257 80 A C -0.099 177.711 177.584 0.376 0.000 1.095 80 A CA -0.060 52.121 52.037 0.239 0.000 0.791 80 A CB -0.010 19.161 19.000 0.285 0.000 1.029 80 A HN 0.845 nan 8.150 nan 0.000 0.489 81 F N 0.060 119.972 119.950 -0.064 0.000 2.767 81 F HA 0.611 5.138 4.527 0.000 0.000 0.323 81 F C 0.529 175.952 175.800 -0.629 0.000 1.091 81 F CA -0.066 57.882 58.000 -0.087 0.000 1.192 81 F CB -0.030 38.887 39.000 -0.140 0.000 1.056 81 F HN 0.824 nan 8.300 nan 0.000 0.571 85 G N 3.641 112.458 108.800 0.029 0.000 2.596 85 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.304 85 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.304 85 G C 0.885 175.761 174.900 -0.040 0.000 1.189 85 G CA 0.603 45.693 45.100 -0.016 0.000 0.986 85 G HN 0.498 nan 8.290 nan 0.000 0.548 86 D N 0.802 121.177 120.400 -0.043 0.000 2.263 86 D HA 0.025 4.665 4.640 -0.000 0.000 0.208 86 D C 1.399 177.614 176.300 -0.142 0.000 0.971 86 D CA 0.787 54.742 54.000 -0.075 0.000 0.867 86 D CB -0.009 40.754 40.800 -0.061 0.000 0.929 86 D HN 0.315 nan 8.370 nan 0.000 0.492 87 I N 0.996 121.470 120.570 -0.160 0.000 2.365 87 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 87 I C 1.111 176.988 176.117 -0.401 0.000 1.004 87 I CA -0.388 60.742 61.300 -0.283 0.000 1.311 87 I CB 1.029 38.846 38.000 -0.306 0.000 1.401 87 I HN -0.230 nan 8.210 nan 0.000 0.491 88 G N 5.998 114.515 108.800 -0.472 0.000 2.379 88 G HA2 0.503 4.463 3.960 -0.000 0.000 0.327 88 G HA3 0.503 4.463 3.960 -0.000 0.000 0.327 88 G C -1.493 172.993 174.900 -0.689 0.000 1.145 88 G CA -0.254 44.538 45.100 -0.512 0.000 0.905 88 G HN 0.367 nan 8.290 nan 0.000 0.466 89 Y N 1.802 121.748 120.300 -0.590 0.000 2.335 89 Y HA 0.481 5.031 4.550 -0.000 0.000 0.339 89 Y C 0.298 175.623 175.900 -0.958 0.000 0.987 89 Y CA -0.846 56.751 58.100 -0.839 0.000 1.140 89 Y CB 1.513 39.272 38.460 -1.169 0.000 1.173 89 Y HN 0.177 nan 8.280 nan 0.000 0.486 90 I N 5.391 125.792 120.570 -0.282 0.000 2.569 90 I HA 0.393 4.563 4.170 -0.000 0.000 0.296 90 I C -0.681 175.655 176.117 0.366 0.000 1.028 90 I CA -1.256 60.071 61.300 0.045 0.000 1.082 90 I CB 1.580 39.623 38.000 0.071 0.000 1.264 90 I HN 0.400 nan 8.210 nan 0.000 0.429 91 L N 2.523 124.014 121.223 0.446 0.000 2.334 91 L HA 0.618 4.958 4.340 -0.000 0.000 0.273 91 L C -0.233 176.869 176.870 0.386 0.000 1.013 91 L CA -0.406 54.654 54.840 0.365 0.000 0.816 91 L CB 1.137 43.274 42.059 0.129 0.000 1.278 91 L HN 0.522 nan 8.230 nan 0.000 0.431 92 H N 2.047 121.238 119.070 0.202 0.000 2.556 92 H HA 0.411 4.967 4.556 -0.000 0.000 0.310 92 H C 0.414 175.741 175.328 -0.002 0.000 1.057 92 H CA -0.697 55.335 56.048 -0.026 0.000 1.264 92 H CB 1.416 31.184 29.762 0.011 0.000 1.404 92 H HN 0.820 nan 8.280 nan 0.000 0.462 93 L N 3.123 124.405 121.223 0.098 0.000 2.275 93 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 93 L C 2.338 179.136 176.870 -0.119 0.000 1.119 93 L CA 1.171 56.020 54.840 0.015 0.000 0.790 93 L CB -0.170 41.928 42.059 0.065 0.000 0.919 93 L HN 0.605 nan 8.230 nan 0.000 0.443 94 S N -1.315 114.172 115.700 -0.354 0.000 2.478 94 S HA -0.068 4.402 4.470 -0.000 0.000 0.222 94 S C 1.162 175.601 174.600 -0.268 0.000 1.008 94 S CA 0.636 58.630 58.200 -0.343 0.000 0.928 94 S CB 0.051 62.969 63.200 -0.470 0.000 0.781 94 S HN 0.599 nan 8.310 nan 0.000 0.518 95 D N -0.368 119.866 120.400 -0.277 0.000 2.530 95 D HA 0.149 4.789 4.640 -0.000 0.000 0.253 95 D C 0.138 176.442 176.300 0.006 0.000 1.338 95 D CA -0.109 53.834 54.000 -0.095 0.000 0.806 95 D CB -0.806 39.965 40.800 -0.048 0.000 1.160 95 D HN 0.160 nan 8.370 nan 0.000 0.514 96 N N -0.030 118.678 118.700 0.014 0.000 2.965 96 N HA -0.162 4.578 4.740 -0.000 0.000 0.232 96 N C -0.081 175.479 175.510 0.084 0.000 0.913 96 N CA 1.256 54.336 53.050 0.050 0.000 0.981 96 N CB -1.929 36.579 38.487 0.036 0.000 1.077 96 N HN 0.575 nan 8.380 nan 0.000 0.589 97 S N 0.630 116.423 115.700 0.155 0.000 2.600 97 S HA 0.558 5.028 4.470 -0.000 0.000 0.265 97 S C 0.468 175.106 174.600 0.065 0.000 1.325 97 S CA -0.418 57.840 58.200 0.098 0.000 1.002 97 S CB 1.531 64.879 63.200 0.246 0.000 0.921 97 S HN 0.184 nan 8.310 nan 0.000 0.554 98 I N 1.643 122.049 120.570 -0.274 0.000 2.509 98 I HA 0.462 4.632 4.170 -0.000 0.000 0.293 98 I C -1.092 174.694 176.117 -0.551 0.000 1.020 98 I CA -0.653 60.492 61.300 -0.259 0.000 1.088 98 I CB 1.102 38.854 38.000 -0.412 0.000 1.267 98 I HN 0.717 nan 8.210 nan 0.000 0.430 99 Y N 4.006 124.216 120.300 -0.149 0.000 2.545 99 Y HA 0.581 5.131 4.550 -0.000 0.000 0.348 99 Y C 0.174 175.942 175.900 -0.220 0.000 1.002 99 Y CA -0.878 57.130 58.100 -0.153 0.000 1.039 99 Y CB 2.005 40.427 38.460 -0.063 0.000 1.271 99 Y HN 0.370 nan 8.280 nan 0.000 0.467 100 R N 1.268 121.713 120.500 -0.091 0.000 2.589 100 R HA 0.805 5.145 4.340 -0.000 0.000 0.293 100 R C -1.253 174.931 176.300 -0.194 0.000 0.963 100 R CA -0.956 54.985 56.100 -0.265 0.000 0.905 100 R CB 1.911 32.029 30.300 -0.304 0.000 1.144 100 R HN 0.535 nan 8.270 nan 0.000 0.459 101 V N -1.598 118.152 119.914 -0.273 0.000 3.078 101 V HA 0.463 4.583 4.120 -0.000 0.000 0.311 101 V C -1.029 174.923 176.094 -0.236 0.000 1.138 101 V CA -1.071 61.094 62.300 -0.223 0.000 1.007 101 V CB 2.221 33.908 31.823 -0.227 0.000 1.045 101 V HN 0.633 nan 8.190 nan 0.000 0.432 102 D N 1.589 121.876 120.400 -0.188 0.000 2.347 102 D HA 0.367 5.007 4.640 -0.000 0.000 0.235 102 D C 0.975 177.164 176.300 -0.185 0.000 1.149 102 D CA -0.097 53.800 54.000 -0.172 0.000 0.850 102 D CB 1.413 42.134 40.800 -0.132 0.000 1.061 102 D HN 0.645 nan 8.370 nan 0.000 0.487 103 L N 2.937 124.041 121.223 -0.198 0.000 2.353 103 L HA -0.004 4.336 4.340 -0.000 0.000 0.220 103 L C 2.158 178.946 176.870 -0.138 0.000 1.133 103 L CA 1.073 55.796 54.840 -0.195 0.000 0.798 103 L CB 0.091 41.986 42.059 -0.272 0.000 0.922 103 L HN 0.494 nan 8.230 nan 0.000 0.445 104 G N -1.973 106.750 108.800 -0.127 0.000 3.042 104 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.212 104 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.212 104 G C 0.033 174.841 174.900 -0.153 0.000 1.166 104 G CA 0.048 45.080 45.100 -0.114 0.000 0.767 104 G HN 0.213 nan 8.290 nan 0.000 0.546 105 D N 0.122 120.414 120.400 -0.181 0.000 3.118 105 D HA 0.144 4.784 4.640 -0.000 0.000 0.286 105 D C -0.110 176.063 176.300 -0.212 0.000 1.255 105 D CA -0.453 53.434 54.000 -0.189 0.000 0.748 105 D CB -0.312 40.411 40.800 -0.129 0.000 1.332 105 D HN -0.040 nan 8.370 nan 0.000 0.575 106 L N 1.276 122.318 121.223 -0.301 0.000 2.410 106 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 106 L C 0.001 176.762 176.870 -0.182 0.000 1.144 106 L CA 0.346 55.031 54.840 -0.260 0.000 0.863 106 L CB 0.672 42.554 42.059 -0.295 0.000 1.140 106 L HN 0.170 nan 8.230 nan 0.000 0.463 107 D N 2.766 123.082 120.400 -0.139 0.000 2.871 107 D HA 0.065 4.705 4.640 -0.000 0.000 0.209 107 D C 0.221 176.434 176.300 -0.144 0.000 1.292 107 D CA -0.615 53.326 54.000 -0.098 0.000 0.869 107 D CB 1.435 42.184 40.800 -0.086 0.000 1.663 107 D HN 0.305 nan 8.370 nan 0.000 0.557 108 I N 3.112 123.597 120.570 -0.142 0.000 2.423 108 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 108 I C 2.007 178.015 176.117 -0.181 0.000 1.151 108 I CA 2.482 63.651 61.300 -0.218 0.000 1.421 108 I CB -0.117 37.783 38.000 -0.166 0.000 1.079 108 I HN 0.627 nan 8.210 nan 0.000 0.431 109 T N -3.191 111.296 114.554 -0.112 0.000 3.113 109 T HA 0.047 4.397 4.350 -0.000 0.000 0.256 109 T C 1.408 176.066 174.700 -0.071 0.000 1.131 109 T CA 0.716 62.770 62.100 -0.076 0.000 1.074 109 T CB -0.568 68.271 68.868 -0.048 0.000 0.944 109 T HN 0.452 nan 8.240 nan 0.000 0.516 110 S N 1.005 116.648 115.700 -0.096 0.000 2.701 110 S HA 0.342 4.812 4.470 -0.000 0.000 0.242 110 S C 0.559 175.108 174.600 -0.085 0.000 1.025 110 S CA -0.962 57.192 58.200 -0.076 0.000 1.016 110 S CB -0.835 62.319 63.200 -0.077 0.000 0.977 110 S HN 0.733 nan 8.310 nan 0.000 0.546 111 I N 0.365 120.857 120.570 -0.130 0.000 2.752 111 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 111 I C -0.152 176.008 176.117 0.072 0.000 1.188 111 I CA -0.517 60.712 61.300 -0.118 0.000 1.427 111 I CB 0.686 38.465 38.000 -0.367 0.000 1.365 111 I HN 0.032 nan 8.210 nan 0.000 0.585 112 K N 6.412 126.899 120.400 0.144 0.000 2.358 112 K HA 0.278 4.598 4.320 -0.000 0.000 0.260 112 K C -1.242 175.468 176.600 0.182 0.000 0.956 112 K CA -0.664 55.717 56.287 0.157 0.000 0.834 112 K CB 1.044 33.567 32.500 0.038 0.000 1.102 112 K HN 0.624 nan 8.250 nan 0.000 0.431 113 Y N 5.041 125.340 120.300 -0.001 0.000 2.442 113 Y HA 0.259 4.809 4.550 -0.000 0.000 0.330 113 Y C 1.140 176.880 175.900 -0.265 0.000 1.129 113 Y CA 0.423 58.291 58.100 -0.386 0.000 1.365 113 Y CB 0.611 38.920 38.460 -0.251 0.000 1.233 113 Y HN 0.734 nan 8.280 nan 0.000 0.529 114 I N 2.152 122.257 120.570 -0.774 0.000 4.244 114 I HA 0.693 4.863 4.170 -0.000 0.000 0.318 114 I C 0.167 175.933 176.117 -0.585 0.000 1.282 114 I CA 0.026 61.017 61.300 -0.515 0.000 1.276 114 I CB 0.535 38.251 38.000 -0.474 0.000 1.183 114 I HN 0.532 nan 8.210 nan 0.000 0.431 115 A N 1.612 123.845 122.820 -0.979 0.000 2.608 115 A HA 0.664 4.984 4.320 -0.000 0.000 0.292 115 A C -2.559 174.698 177.584 -0.545 0.000 1.066 115 A CA -0.752 50.952 52.037 -0.555 0.000 0.676 115 A CB 0.605 19.471 19.000 -0.224 0.000 1.277 115 A HN -0.032 nan 8.150 nan 0.000 0.413 116 P HA 0.099 nan 4.420 nan 0.000 0.251 116 P C 0.304 177.608 177.300 0.007 0.000 1.223 116 P CA 1.145 64.266 63.100 0.035 0.000 0.796 116 P CB 0.336 32.115 31.700 0.131 0.000 1.068 117 S N -2.504 113.180 115.700 -0.027 0.000 2.611 117 S HA 0.286 4.756 4.470 -0.000 0.000 0.268 117 S C 0.234 174.848 174.600 0.024 0.000 1.156 117 S CA -0.703 57.507 58.200 0.018 0.000 0.817 117 S CB 0.035 63.264 63.200 0.049 0.000 1.122 117 S HN -0.134 nan 8.310 nan 0.000 0.466 118 F N 1.562 121.459 119.950 -0.087 0.000 2.102 118 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 118 F C 1.777 177.565 175.800 -0.020 0.000 1.105 118 F CA 2.269 60.211 58.000 -0.096 0.000 1.239 118 F CB -0.256 38.640 39.000 -0.173 0.000 0.991 118 F HN 0.678 nan 8.300 nan 0.000 0.474 119 D N -0.015 120.459 120.400 0.124 0.000 2.144 119 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 119 D C 1.996 178.249 176.300 -0.079 0.000 0.978 119 D CA 1.329 55.333 54.000 0.005 0.000 0.833 119 D CB -0.655 40.174 40.800 0.048 0.000 0.961 119 D HN 0.402 nan 8.370 nan 0.000 0.470 120 D N 0.154 120.537 120.400 -0.030 0.000 2.097 120 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 120 D C 2.063 178.341 176.300 -0.037 0.000 0.989 120 D CA 0.553 54.539 54.000 -0.023 0.000 0.827 120 D CB -0.216 40.585 40.800 0.001 0.000 0.966 120 D HN 0.163 nan 8.370 nan 0.000 0.456 121 F N 1.625 121.432 119.950 -0.238 0.000 2.091 121 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 121 F C 2.233 177.895 175.800 -0.229 0.000 1.103 121 F CA 1.332 59.168 58.000 -0.274 0.000 1.228 121 F CB -0.664 38.063 39.000 -0.454 0.000 0.984 121 F HN -0.050 nan 8.300 nan 0.000 0.477 122 L N 0.119 120.951 121.223 -0.653 0.000 2.083 122 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 122 L C 2.811 179.447 176.870 -0.391 0.000 1.083 122 L CA 1.318 55.735 54.840 -0.706 0.000 0.752 122 L CB -1.609 40.092 42.059 -0.596 0.000 0.899 122 L HN 0.412 nan 8.230 nan 0.000 0.433 123 G N -0.102 108.562 108.800 -0.227 0.000 2.394 123 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.214 123 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.214 123 G C 1.646 176.516 174.900 -0.049 0.000 1.176 123 G CA 0.329 45.371 45.100 -0.096 0.000 0.786 123 G HN 0.259 nan 8.290 nan 0.000 0.533 124 K N 0.656 121.000 120.400 -0.094 0.000 2.113 124 K HA -0.104 4.215 4.320 -0.000 0.000 0.208 124 K C 2.841 179.183 176.600 -0.430 0.000 1.047 124 K CA 1.136 57.277 56.287 -0.243 0.000 0.928 124 K CB -0.250 32.227 32.500 -0.037 0.000 0.716 124 K HN 0.281 nan 8.250 nan 0.000 0.446 125 A N 1.619 124.209 122.820 -0.383 0.000 2.019 125 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 125 A C 2.112 179.437 177.584 -0.432 0.000 1.164 125 A CA 1.546 53.214 52.037 -0.615 0.000 0.644 125 A CB -0.627 18.075 19.000 -0.498 0.000 0.805 125 A HN 0.451 nan 8.150 nan 0.000 0.449 126 I N -2.501 117.931 120.570 -0.231 0.000 2.493 126 I HA -0.141 4.029 4.170 -0.000 0.000 0.254 126 I C 1.716 177.811 176.117 -0.036 0.000 1.160 126 I CA 1.722 62.956 61.300 -0.110 0.000 1.445 126 I CB -0.632 37.340 38.000 -0.046 0.000 1.086 126 I HN 0.495 nan 8.210 nan 0.000 0.433 127 Y N -0.876 119.293 120.300 -0.219 0.000 2.563 127 Y HA 0.621 5.170 4.550 -0.000 0.000 0.250 127 Y C -0.062 175.725 175.900 -0.189 0.000 1.126 127 Y CA -1.429 56.567 58.100 -0.173 0.000 1.231 127 Y CB -0.353 38.035 38.460 -0.120 0.000 1.288 127 Y HN 0.106 nan 8.280 nan 0.000 0.537 128 L N 2.440 123.333 121.223 -0.551 0.000 2.362 128 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 128 L C -1.143 175.361 176.870 -0.610 0.000 0.998 128 L CA -0.931 53.592 54.840 -0.528 0.000 0.820 128 L CB 1.607 43.333 42.059 -0.555 0.000 1.270 128 L HN 0.207 nan 8.230 nan 0.000 0.415 129 N N 3.843 122.325 118.700 -0.363 0.000 2.420 129 N HA 0.130 4.869 4.740 -0.000 0.000 0.249 129 N C 0.336 175.754 175.510 -0.153 0.000 1.033 129 N CA -0.118 52.761 53.050 -0.286 0.000 0.944 129 N CB 0.401 38.812 38.487 -0.128 0.000 1.113 129 N HN 0.550 nan 8.380 nan 0.000 0.502 130 F N 1.652 121.599 119.950 -0.004 0.000 2.451 130 F HA 0.054 4.580 4.527 -0.000 0.000 0.299 130 F C 1.745 177.565 175.800 0.033 0.000 1.101 130 F CA 0.310 58.329 58.000 0.033 0.000 1.436 130 F CB -0.178 38.897 39.000 0.124 0.000 1.074 130 F HN 0.469 nan 8.300 nan 0.000 0.553 131 N N 0.524 119.330 118.700 0.178 0.000 2.461 131 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 131 N C 0.437 175.989 175.510 0.071 0.000 1.134 131 N CA 0.279 53.395 53.050 0.110 0.000 0.878 131 N CB -0.066 38.476 38.487 0.092 0.000 0.972 131 N HN 0.019 nan 8.380 nan 0.000 0.456 132 K N 0.000 120.442 120.400 0.069 0.000 2.780 132 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 132 K CA 0.000 56.310 56.287 0.039 0.000 0.838 132 K CB 0.000 32.529 32.500 0.048 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543