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 1xiw_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGASMKI ScKASGYSFT GYTMNWVKQS HGKNLEWMGL DATA SEQUENCE INPYKGVSTY NQKFKDKATL TVDKSSSTAY MELLSLTSED SAVYYcARSG DATA SEQUENCE YYGDSDWYFD VWGQGTTLTV FS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.632 176.600 0.054 0.000 1.382 1 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1 E CB 0.000 29.716 29.700 0.027 0.000 0.812 2 V N 1.568 121.515 119.914 0.056 0.000 2.439 2 V HA 0.253 4.377 4.120 0.006 0.000 0.271 2 V C -0.367 175.770 176.094 0.071 0.000 1.040 2 V CA 0.441 62.792 62.300 0.085 0.000 1.002 2 V CB -0.047 31.777 31.823 0.002 0.000 1.000 2 V HN 0.422 nan 8.190 nan 0.000 0.477 3 Q N 4.734 124.600 119.800 0.111 0.000 2.418 3 Q HA 0.644 4.988 4.340 0.006 0.000 0.282 3 Q C -1.515 174.543 176.000 0.096 0.000 1.044 3 Q CA -0.886 54.965 55.803 0.080 0.000 0.813 3 Q CB 3.172 31.941 28.738 0.051 0.000 1.428 3 Q HN 0.546 nan 8.270 nan 0.000 0.402 4 L N 2.172 123.435 121.223 0.067 0.000 2.342 4 L HA 0.406 4.749 4.340 0.006 0.000 0.276 4 L C -0.857 176.027 176.870 0.024 0.000 0.997 4 L CA -0.723 54.141 54.840 0.040 0.000 0.838 4 L CB 1.757 43.822 42.059 0.010 0.000 1.224 4 L HN 0.491 nan 8.230 nan 0.000 0.416 5 Q N 3.444 123.245 119.800 0.003 0.000 2.347 5 Q HA 0.344 4.688 4.340 0.006 0.000 0.262 5 Q C -0.958 175.042 176.000 -0.000 0.000 0.980 5 Q CA -0.183 55.623 55.803 0.005 0.000 0.867 5 Q CB 1.328 30.063 28.738 -0.004 0.000 1.242 5 Q HN 0.483 nan 8.270 nan 0.000 0.453 6 Q N 1.286 121.097 119.800 0.019 0.000 2.221 6 Q HA 0.511 4.854 4.340 0.006 0.000 0.242 6 Q C -0.177 175.846 176.000 0.038 0.000 0.940 6 Q CA -0.703 55.122 55.803 0.037 0.000 0.896 6 Q CB 1.329 30.100 28.738 0.054 0.000 1.226 6 Q HN 0.849 nan 8.270 nan 0.000 0.463 7 S N -0.183 115.550 115.700 0.056 0.000 2.608 7 S HA 0.392 4.866 4.470 0.006 0.000 0.261 7 S C 0.528 175.154 174.600 0.044 0.000 1.314 7 S CA -0.585 57.645 58.200 0.050 0.000 0.992 7 S CB 0.538 63.777 63.200 0.065 0.000 0.935 7 S HN 0.709 nan 8.310 nan 0.000 0.564 8 G N 0.633 109.455 108.800 0.037 0.000 2.651 8 G HA2 0.467 4.431 3.960 0.006 0.000 0.260 8 G HA3 0.467 4.431 3.960 0.006 0.000 0.260 8 G C -2.450 172.473 174.900 0.038 0.000 1.216 8 G CA -1.492 43.628 45.100 0.033 0.000 0.913 8 G HN 0.666 nan 8.290 nan 0.000 0.535 9 P HA 0.167 nan 4.420 nan 0.000 0.269 9 P C -0.792 176.539 177.300 0.052 0.000 1.215 9 P CA 0.264 63.392 63.100 0.046 0.000 0.780 9 P CB 1.093 32.818 31.700 0.042 0.000 0.898 10 E N 1.811 122.050 120.200 0.065 0.000 2.293 10 E HA 0.512 4.866 4.350 0.006 0.000 0.270 10 E C -0.599 176.054 176.600 0.087 0.000 0.879 10 E CA -0.808 55.628 56.400 0.061 0.000 0.756 10 E CB 2.095 31.822 29.700 0.045 0.000 1.208 10 E HN 0.410 nan 8.360 nan 0.000 0.428 11 L N 1.610 122.883 121.223 0.084 0.000 2.356 11 L HA 0.650 4.994 4.340 0.006 0.000 0.277 11 L C -0.253 176.634 176.870 0.029 0.000 0.996 11 L CA -1.184 53.729 54.840 0.123 0.000 0.822 11 L CB 1.751 43.915 42.059 0.175 0.000 1.256 11 L HN 0.359 nan 8.230 nan 0.000 0.413 12 V N 0.039 119.949 119.914 -0.008 0.000 3.087 12 V HA 0.560 4.684 4.120 0.006 0.000 0.306 12 V C -0.813 175.186 176.094 -0.159 0.000 1.187 12 V CA -1.068 61.186 62.300 -0.077 0.000 0.999 12 V CB 2.189 33.991 31.823 -0.034 0.000 1.049 12 V HN 0.664 nan 8.190 nan 0.000 0.431 13 K N 2.315 122.613 120.400 -0.170 0.000 2.118 13 K HA 0.557 4.880 4.320 0.006 0.000 0.264 13 K C -2.604 173.940 176.600 -0.093 0.000 1.000 13 K CA -1.669 54.509 56.287 -0.182 0.000 0.929 13 K CB 1.103 33.503 32.500 -0.166 0.000 1.021 13 K HN 0.539 nan 8.250 nan 0.000 0.463 14 P HA -0.100 nan 4.420 nan 0.000 0.267 14 P C 0.579 177.859 177.300 -0.033 0.000 1.201 14 P CA 0.931 64.013 63.100 -0.029 0.000 0.775 14 P CB 0.431 32.122 31.700 -0.014 0.000 0.854 15 G N 0.142 108.927 108.800 -0.024 0.000 2.253 15 G HA2 -0.193 3.770 3.960 0.006 0.000 0.251 15 G HA3 -0.193 3.770 3.960 0.006 0.000 0.251 15 G C 0.494 175.373 174.900 -0.035 0.000 0.998 15 G CA 0.165 45.248 45.100 -0.028 0.000 0.621 15 G HN 0.859 nan 8.290 nan 0.000 0.524 16 A N -0.285 122.511 122.820 -0.040 0.000 2.246 16 A HA 0.875 5.199 4.320 0.006 0.000 0.291 16 A C 0.584 178.140 177.584 -0.048 0.000 1.103 16 A CA 0.864 52.874 52.037 -0.045 0.000 0.844 16 A CB 0.914 19.884 19.000 -0.050 0.000 1.136 16 A HN 1.038 nan 8.150 nan 0.000 0.500 17 S N -1.047 114.620 115.700 -0.056 0.000 2.600 17 S HA 0.772 5.245 4.470 0.006 0.000 0.300 17 S C -0.635 173.921 174.600 -0.073 0.000 1.087 17 S CA -0.383 57.775 58.200 -0.069 0.000 0.965 17 S CB 1.450 64.606 63.200 -0.074 0.000 1.089 17 S HN 0.767 nan 8.310 nan 0.000 0.496 18 M N 2.063 121.607 119.600 -0.094 0.000 2.520 18 M HA 0.485 4.969 4.480 0.006 0.000 0.283 18 M C -1.982 174.244 176.300 -0.123 0.000 1.237 18 M CA -0.380 54.865 55.300 -0.092 0.000 0.885 18 M CB 1.974 34.526 32.600 -0.080 0.000 1.727 18 M HN 0.512 nan 8.290 nan 0.000 0.468 19 K N 4.116 124.459 120.400 -0.095 0.000 2.413 19 K HA 0.660 4.983 4.320 0.006 0.000 0.257 19 K C -1.729 174.853 176.600 -0.030 0.000 0.946 19 K CA -0.434 55.799 56.287 -0.091 0.000 0.823 19 K CB 1.062 33.514 32.500 -0.080 0.000 1.109 19 K HN 0.838 nan 8.250 nan 0.000 0.427 20 I N 2.928 123.451 120.570 -0.078 0.000 2.437 20 I HA 0.201 4.374 4.170 0.006 0.000 0.298 20 I C 0.268 176.457 176.117 0.120 0.000 0.984 20 I CA -0.535 60.764 61.300 -0.002 0.000 1.214 20 I CB 1.920 39.879 38.000 -0.068 0.000 1.365 20 I HN 0.661 nan 8.210 nan 0.000 0.469 21 S N 4.295 120.087 115.700 0.153 0.000 2.607 21 S HA 0.640 5.113 4.470 0.006 0.000 0.303 21 S C -0.785 173.865 174.600 0.084 0.000 1.086 21 S CA -0.726 57.491 58.200 0.028 0.000 0.995 21 S CB 2.012 65.190 63.200 -0.037 0.000 1.084 21 S HN 0.785 nan 8.310 nan 0.000 0.507 22 c N 2.703 121.279 118.600 -0.040 0.000 2.919 22 c HA 0.677 5.250 4.570 0.006 0.000 0.337 22 c C -0.823 173.189 174.090 -0.129 0.000 1.039 22 c CA -0.569 55.737 56.329 -0.038 0.000 1.373 22 c CB -0.210 42.261 42.510 -0.065 0.000 1.843 22 c HN 1.055 nan 8.230 nan 0.000 0.493 23 K N 4.326 124.651 120.400 -0.125 0.000 2.276 23 K HA 0.717 5.040 4.320 0.006 0.000 0.285 23 K C -0.025 176.501 176.600 -0.123 0.000 1.062 23 K CA 0.110 56.297 56.287 -0.168 0.000 0.918 23 K CB 1.046 33.466 32.500 -0.133 0.000 1.055 23 K HN 0.833 nan 8.250 nan 0.000 0.477 24 A N 3.660 126.367 122.820 -0.188 0.000 2.309 24 A HA 0.598 4.922 4.320 0.006 0.000 0.298 24 A C -0.658 176.807 177.584 -0.198 0.000 1.165 24 A CA -0.310 51.658 52.037 -0.115 0.000 0.821 24 A CB 0.282 19.236 19.000 -0.076 0.000 1.102 24 A HN 0.909 nan 8.150 nan 0.000 0.500 25 S N 0.660 116.307 115.700 -0.088 0.000 2.595 25 S HA 0.752 5.225 4.470 0.006 0.000 0.281 25 S C 0.528 175.139 174.600 0.019 0.000 1.117 25 S CA 0.028 58.179 58.200 -0.081 0.000 0.873 25 S CB 1.362 64.538 63.200 -0.040 0.000 1.108 25 S HN 2.553 nan 8.310 nan 0.000 0.477 26 G N 0.069 108.874 108.800 0.008 0.000 2.179 26 G HA2 -0.167 3.797 3.960 0.006 0.000 0.260 26 G HA3 -0.167 3.797 3.960 0.006 0.000 0.260 26 G C -0.256 174.747 174.900 0.172 0.000 0.977 26 G CA 0.945 46.096 45.100 0.084 0.000 0.641 26 G HN 2.093 nan 8.290 nan 0.000 0.533 27 Y N -1.722 118.588 120.300 0.016 0.000 2.689 27 Y HA 0.756 5.310 4.550 0.006 0.000 0.333 27 Y C -0.119 175.848 175.900 0.112 0.000 1.208 27 Y CA -0.872 57.254 58.100 0.044 0.000 1.055 27 Y CB 0.760 39.193 38.460 -0.045 0.000 1.304 27 Y HN 0.523 nan 8.280 nan 0.000 0.455 28 S N 2.479 118.342 115.700 0.273 0.000 2.429 28 S HA 0.067 4.541 4.470 0.006 0.000 0.292 28 S C 0.697 175.435 174.600 0.230 0.000 1.183 28 S CA -0.398 57.907 58.200 0.176 0.000 1.088 28 S CB -0.706 62.602 63.200 0.181 0.000 1.018 28 S HN 0.665 nan 8.310 nan 0.000 0.511 29 F N 4.975 124.811 119.950 -0.190 0.000 2.154 29 F HA -0.139 4.391 4.527 0.006 0.000 0.301 29 F C 2.426 178.319 175.800 0.155 0.000 1.087 29 F CA 2.296 60.224 58.000 -0.121 0.000 1.274 29 F CB -0.713 38.189 39.000 -0.162 0.000 1.009 29 F HN 0.698 nan 8.300 nan 0.000 0.485 30 T N -2.972 111.618 114.554 0.060 0.000 3.148 30 T HA 0.207 4.560 4.350 0.006 0.000 0.253 30 T C 1.802 176.467 174.700 -0.059 0.000 1.134 30 T CA 0.467 62.553 62.100 -0.022 0.000 1.051 30 T CB -0.476 68.426 68.868 0.057 0.000 0.959 30 T HN 0.294 nan 8.240 nan 0.000 0.525 31 G N -0.408 108.405 108.800 0.022 0.000 3.189 31 G HA2 0.429 4.393 3.960 0.006 0.000 0.225 31 G HA3 0.429 4.393 3.960 0.006 0.000 0.225 31 G C -0.469 174.237 174.900 -0.322 0.000 1.159 31 G CA -0.378 44.611 45.100 -0.185 0.000 0.763 31 G HN 0.529 nan 8.290 nan 0.000 0.549 32 Y N -1.227 119.131 120.300 0.097 0.000 2.588 32 Y HA 0.468 5.021 4.550 0.006 0.000 0.343 32 Y C 0.197 176.067 175.900 -0.050 0.000 1.065 32 Y CA -0.946 57.170 58.100 0.027 0.000 1.038 32 Y CB 1.512 39.942 38.460 -0.049 0.000 1.297 32 Y HN -0.151 nan 8.280 nan 0.000 0.467 33 T N 2.522 117.096 114.554 0.032 0.000 2.909 33 T HA 0.408 4.762 4.350 0.006 0.000 0.289 33 T C -0.665 174.003 174.700 -0.052 0.000 1.005 33 T CA -0.375 61.678 62.100 -0.078 0.000 1.084 33 T CB 0.636 69.431 68.868 -0.120 0.000 0.975 33 T HN 0.399 nan 8.240 nan 0.000 0.509 34 M N 3.609 123.163 119.600 -0.077 0.000 2.364 34 M HA 0.431 4.915 4.480 0.006 0.000 0.334 34 M C -0.877 175.338 176.300 -0.141 0.000 1.107 34 M CA -0.509 54.715 55.300 -0.127 0.000 0.988 34 M CB 0.990 33.538 32.600 -0.086 0.000 1.673 34 M HN 0.434 nan 8.290 nan 0.000 0.441 35 N N 2.943 121.453 118.700 -0.317 0.000 2.328 35 N HA 0.506 5.250 4.740 0.006 0.000 0.299 35 N C -1.906 173.226 175.510 -0.630 0.000 1.179 35 N CA -0.320 52.553 53.050 -0.294 0.000 0.793 35 N CB 1.723 40.039 38.487 -0.285 0.000 1.366 35 N HN 0.620 nan 8.380 nan 0.000 0.493 36 W N 0.491 121.576 121.300 -0.357 0.000 2.739 36 W HA 0.559 5.222 4.660 0.005 0.000 0.331 36 W C -0.641 175.671 176.519 -0.344 0.000 1.049 36 W CA -0.579 56.584 57.345 -0.304 0.000 1.234 36 W CB 1.475 30.779 29.460 -0.261 0.000 1.404 36 W HN -0.020 nan 8.180 nan 0.000 0.477 37 V N 3.089 123.027 119.914 0.040 0.000 2.656 37 V HA 0.454 4.577 4.120 0.006 0.000 0.307 37 V C -0.482 175.720 176.094 0.179 0.000 1.051 37 V CA -1.541 60.796 62.300 0.063 0.000 0.893 37 V CB 1.871 33.741 31.823 0.079 0.000 0.999 37 V HN 0.420 nan 8.190 nan 0.000 0.426 38 K N 3.497 123.927 120.400 0.050 0.000 2.206 38 K HA 0.588 4.912 4.320 0.006 0.000 0.264 38 K C -0.804 175.778 176.600 -0.031 0.000 0.967 38 K CA -0.547 55.680 56.287 -0.101 0.000 0.844 38 K CB 1.585 34.007 32.500 -0.130 0.000 1.099 38 K HN 0.776 nan 8.250 nan 0.000 0.441 39 Q N 3.007 122.746 119.800 -0.102 0.000 2.339 39 Q HA 0.260 4.603 4.340 0.006 0.000 0.268 39 Q C -1.509 174.408 176.000 -0.140 0.000 1.027 39 Q CA -0.560 55.228 55.803 -0.025 0.000 0.759 39 Q CB 1.430 30.231 28.738 0.105 0.000 1.244 39 Q HN 0.752 nan 8.270 nan 0.000 0.464 40 S N 2.248 117.891 115.700 -0.094 0.000 2.600 40 S HA 0.481 4.955 4.470 0.006 0.000 0.300 40 S C -0.450 174.091 174.600 -0.098 0.000 1.087 40 S CA -0.944 57.178 58.200 -0.130 0.000 0.965 40 S CB 1.001 64.183 63.200 -0.029 0.000 1.089 40 S HN 0.628 nan 8.310 nan 0.000 0.496 41 H N 0.384 119.467 119.070 0.021 0.000 3.001 41 H HA 0.324 4.883 4.556 0.006 0.000 0.334 41 H C 1.547 176.894 175.328 0.031 0.000 1.034 41 H CA 1.996 58.058 56.048 0.023 0.000 1.420 41 H CB 0.499 30.272 29.762 0.017 0.000 1.405 41 H HN 1.275 nan 8.280 nan 0.000 0.593 42 G N 2.008 110.901 108.800 0.155 0.000 2.192 42 G HA2 -0.226 3.737 3.960 0.006 0.000 0.193 42 G HA3 -0.226 3.737 3.960 0.006 0.000 0.193 42 G C 0.235 175.183 174.900 0.080 0.000 0.999 42 G CA 0.023 45.183 45.100 0.100 0.000 0.659 42 G HN 0.682 nan 8.290 nan 0.000 0.503 43 K N -1.245 119.200 120.400 0.075 0.000 1.497 43 K HA -0.287 4.037 4.320 0.006 0.000 0.694 43 K C 0.312 176.950 176.600 0.064 0.000 1.790 43 K CA 1.076 57.398 56.287 0.057 0.000 1.194 43 K CB -0.829 31.703 32.500 0.053 0.000 2.108 43 K HN 1.522 nan 8.250 nan 0.000 0.560 44 N N -0.031 118.708 118.700 0.065 0.000 2.844 44 N HA -0.128 4.615 4.740 0.006 0.000 0.269 44 N C -0.816 174.760 175.510 0.110 0.000 1.174 44 N CA 0.242 53.344 53.050 0.086 0.000 0.653 44 N CB -0.622 37.920 38.487 0.090 0.000 0.991 44 N HN 0.402 nan 8.380 nan 0.000 0.559 45 L N 1.573 122.864 121.223 0.112 0.000 2.536 45 L HA 0.002 4.346 4.340 0.006 0.000 0.294 45 L C 0.696 177.683 176.870 0.194 0.000 1.257 45 L CA 0.909 55.836 54.840 0.144 0.000 0.850 45 L CB 0.206 42.362 42.059 0.162 0.000 1.105 45 L HN 0.422 nan 8.230 nan 0.000 0.517 46 E N 0.892 121.216 120.200 0.208 0.000 2.256 46 E HA 0.153 4.507 4.350 0.006 0.000 0.268 46 E C -1.560 175.183 176.600 0.239 0.000 0.877 46 E CA -0.709 55.858 56.400 0.279 0.000 0.757 46 E CB 1.854 31.776 29.700 0.370 0.000 1.183 46 E HN 0.454 nan 8.360 nan 0.000 0.418 47 W N 5.256 126.636 121.300 0.133 0.000 2.311 47 W HA 0.204 4.865 4.660 0.002 0.000 0.310 47 W C 0.188 176.748 176.519 0.069 0.000 1.274 47 W CA -0.077 57.300 57.345 0.053 0.000 1.215 47 W CB 0.602 30.128 29.460 0.110 0.000 1.227 47 W HN 0.672 nan 8.180 nan 0.000 0.523 48 M N 4.828 123.988 119.600 -0.733 0.000 2.545 48 M HA 0.342 4.826 4.480 0.006 0.000 0.264 48 M C 1.008 176.739 176.300 -0.949 0.000 1.155 48 M CA 1.070 55.910 55.300 -0.766 0.000 1.162 48 M CB 0.110 32.244 32.600 -0.776 0.000 1.330 48 M HN 0.570 nan 8.290 nan 0.000 0.479 49 G N 0.762 108.603 108.800 -1.599 0.000 2.313 49 G HA2 0.461 4.425 3.960 0.006 0.000 0.296 49 G HA3 0.461 4.425 3.960 0.006 0.000 0.296 49 G C -2.342 172.209 174.900 -0.583 0.000 1.356 49 G CA -1.029 43.293 45.100 -1.297 0.000 0.833 49 G HN 0.183 nan 8.290 nan 0.000 0.552 50 L N -1.527 119.608 121.223 -0.146 0.000 2.376 50 L HA 0.985 5.329 4.340 0.006 0.000 0.258 50 L C -0.781 176.050 176.870 -0.066 0.000 1.013 50 L CA -1.230 53.651 54.840 0.068 0.000 0.822 50 L CB 2.206 44.453 42.059 0.314 0.000 1.388 50 L HN 0.904 nan 8.230 nan 0.000 0.413 51 I N 1.418 121.974 120.570 -0.022 0.000 2.686 51 I HA 0.486 4.660 4.170 0.006 0.000 0.295 51 I C -1.394 174.685 176.117 -0.065 0.000 1.114 51 I CA -0.475 60.797 61.300 -0.046 0.000 1.038 51 I CB 2.039 40.047 38.000 0.014 0.000 1.238 51 I HN 0.916 nan 8.210 nan 0.000 0.420 52 N N 8.140 126.788 118.700 -0.087 0.000 2.420 52 N HA 0.345 5.088 4.740 0.006 0.000 0.249 52 N C -2.220 173.264 175.510 -0.042 0.000 1.033 52 N CA -2.203 50.772 53.050 -0.125 0.000 0.944 52 N CB 1.625 40.016 38.487 -0.160 0.000 1.113 52 N HN 0.322 nan 8.380 nan 0.000 0.502 53 P HA -0.101 nan 4.420 nan 0.000 0.218 53 P C 0.878 178.218 177.300 0.066 0.000 1.149 53 P CA 0.843 63.873 63.100 -0.117 0.000 0.817 53 P CB 0.006 31.317 31.700 -0.649 0.000 0.785 54 Y N 1.104 121.408 120.300 0.006 0.000 2.200 54 Y HA -0.088 4.465 4.550 0.006 0.000 0.290 54 Y C 1.724 177.661 175.900 0.062 0.000 1.137 54 Y CA 1.564 59.700 58.100 0.059 0.000 1.163 54 Y CB -0.297 38.230 38.460 0.111 0.000 0.988 54 Y HN -0.235 nan 8.280 nan 0.000 0.518 55 K N -0.677 119.693 120.400 -0.051 0.000 2.352 55 K HA 0.255 4.578 4.320 0.006 0.000 0.194 55 K C 1.343 177.904 176.600 -0.065 0.000 1.038 55 K CA 0.753 56.951 56.287 -0.149 0.000 1.023 55 K CB -0.124 32.333 32.500 -0.072 0.000 0.840 55 K HN 0.418 nan 8.250 nan 0.000 0.519 56 G N 1.746 110.539 108.800 -0.013 0.000 2.160 56 G HA2 -0.229 3.734 3.960 0.006 0.000 0.251 56 G HA3 -0.229 3.734 3.960 0.006 0.000 0.251 56 G C 0.032 174.937 174.900 0.008 0.000 1.008 56 G CA 0.346 45.455 45.100 0.014 0.000 0.724 56 G HN 0.113 nan 8.290 nan 0.000 0.514 57 V N 0.861 120.768 119.914 -0.011 0.000 2.439 57 V HA 0.660 4.783 4.120 0.006 0.000 0.282 57 V C 0.560 176.634 176.094 -0.035 0.000 1.039 57 V CA -0.124 62.170 62.300 -0.011 0.000 0.913 57 V CB 1.755 33.568 31.823 -0.016 0.000 0.983 57 V HN 0.367 nan 8.190 nan 0.000 0.460 58 S N 2.757 118.434 115.700 -0.038 0.000 2.578 58 S HA 0.692 5.165 4.470 0.006 0.000 0.301 58 S C -0.180 174.321 174.600 -0.164 0.000 1.091 58 S CA -0.581 57.517 58.200 -0.170 0.000 1.032 58 S CB 1.876 64.885 63.200 -0.318 0.000 1.064 58 S HN 0.767 nan 8.310 nan 0.000 0.508 59 T N 2.654 117.063 114.554 -0.242 0.000 2.881 59 T HA 0.498 4.851 4.350 0.006 0.000 0.291 59 T C -1.412 173.205 174.700 -0.138 0.000 0.990 59 T CA -0.288 61.789 62.100 -0.038 0.000 0.976 59 T CB 0.279 69.219 68.868 0.119 0.000 0.970 59 T HN 0.429 nan 8.240 nan 0.000 0.438 60 Y N 1.868 122.231 120.300 0.105 0.000 2.457 60 Y HA 0.483 5.036 4.550 0.005 0.000 0.333 60 Y C 0.778 176.748 175.900 0.117 0.000 1.119 60 Y CA -1.196 56.910 58.100 0.010 0.000 1.143 60 Y CB 0.988 39.453 38.460 0.008 0.000 1.230 60 Y HN 0.451 nan 8.280 nan 0.000 0.469 61 N N 1.816 120.636 118.700 0.200 0.000 2.470 61 N HA -0.036 4.708 4.740 0.006 0.000 0.268 61 N C 0.812 176.492 175.510 0.285 0.000 1.136 61 N CA 0.161 53.434 53.050 0.371 0.000 0.961 61 N CB 1.374 40.116 38.487 0.426 0.000 1.067 61 N HN 0.780 nan 8.380 nan 0.000 0.468 62 Q N 3.770 123.700 119.800 0.216 0.000 2.133 62 Q HA -0.226 4.118 4.340 0.006 0.000 0.208 62 Q C 1.544 177.556 176.000 0.021 0.000 0.991 62 Q CA 1.958 57.828 55.803 0.111 0.000 0.867 62 Q CB -0.060 28.730 28.738 0.086 0.000 0.911 62 Q HN 0.741 nan 8.270 nan 0.000 0.417 63 K N -1.247 119.133 120.400 -0.034 0.000 2.211 63 K HA -0.158 4.166 4.320 0.006 0.000 0.204 63 K C 0.464 176.766 176.600 -0.498 0.000 1.047 63 K CA 1.297 57.412 56.287 -0.287 0.000 0.935 63 K CB -0.047 32.204 32.500 -0.415 0.000 0.728 63 K HN 0.273 nan 8.250 nan 0.000 0.452 64 F N 0.250 120.215 119.950 0.023 0.000 2.653 64 F HA 0.227 4.760 4.527 0.010 0.000 0.304 64 F C 1.585 177.329 175.800 -0.094 0.000 1.092 64 F CA -0.363 57.629 58.000 -0.014 0.000 1.279 64 F CB 0.470 39.472 39.000 0.003 0.000 1.044 64 F HN -0.195 nan 8.300 nan 0.000 0.564 65 K N 0.885 121.281 120.400 -0.008 0.000 2.074 65 K HA -0.187 4.136 4.320 0.006 0.000 0.209 65 K C 1.438 177.893 176.600 -0.241 0.000 1.048 65 K CA 1.907 58.072 56.287 -0.204 0.000 0.926 65 K CB -0.476 31.956 32.500 -0.115 0.000 0.713 65 K HN 0.407 nan 8.250 nan 0.000 0.444 66 D N -0.310 120.010 120.400 -0.133 0.000 2.355 66 D HA -0.096 4.548 4.640 0.006 0.000 0.218 66 D C 1.611 177.855 176.300 -0.094 0.000 1.004 66 D CA 0.630 54.560 54.000 -0.116 0.000 0.880 66 D CB 0.226 40.976 40.800 -0.082 0.000 0.911 66 D HN 0.013 nan 8.370 nan 0.000 0.528 67 K N 0.651 121.014 120.400 -0.061 0.000 2.313 67 K HA 0.328 4.651 4.320 0.006 0.000 0.197 67 K C 0.119 176.683 176.600 -0.059 0.000 1.061 67 K CA 0.409 56.686 56.287 -0.016 0.000 0.980 67 K CB 0.713 33.279 32.500 0.110 0.000 0.888 67 K HN 0.105 nan 8.250 nan 0.000 0.502 68 A N -0.381 122.386 122.820 -0.089 0.000 2.380 68 A HA 0.710 5.033 4.320 0.006 0.000 0.315 68 A C -1.168 176.338 177.584 -0.130 0.000 1.101 68 A CA -0.638 51.329 52.037 -0.115 0.000 0.771 68 A CB 1.649 20.603 19.000 -0.076 0.000 1.287 68 A HN 0.103 nan 8.150 nan 0.000 0.436 69 T N 2.367 116.877 114.554 -0.074 0.000 2.890 69 T HA 0.486 4.840 4.350 0.006 0.000 0.295 69 T C -0.627 174.087 174.700 0.024 0.000 0.993 69 T CA -0.179 61.930 62.100 0.016 0.000 0.979 69 T CB 0.401 69.238 68.868 -0.051 0.000 0.967 69 T HN 0.474 nan 8.240 nan 0.000 0.441 70 L N 3.908 125.217 121.223 0.144 0.000 2.307 70 L HA 0.768 5.112 4.340 0.006 0.000 0.282 70 L C 0.777 177.699 176.870 0.088 0.000 1.051 70 L CA -0.639 54.217 54.840 0.027 0.000 0.804 70 L CB 1.260 43.306 42.059 -0.022 0.000 1.197 70 L HN 0.768 nan 8.230 nan 0.000 0.431 71 T N -0.222 114.412 114.554 0.135 0.000 2.787 71 T HA 0.792 5.146 4.350 0.006 0.000 0.297 71 T C -0.609 174.269 174.700 0.297 0.000 1.221 71 T CA -0.754 61.450 62.100 0.174 0.000 1.006 71 T CB 2.065 71.007 68.868 0.124 0.000 1.328 71 T HN 0.526 nan 8.240 nan 0.000 0.509 72 V N -2.134 117.960 119.914 0.300 0.000 3.147 72 V HA 0.816 4.940 4.120 0.006 0.000 0.306 72 V C -2.075 174.216 176.094 0.328 0.000 1.209 72 V CA -1.017 61.515 62.300 0.386 0.000 1.023 72 V CB 2.361 34.453 31.823 0.448 0.000 1.059 72 V HN 0.939 nan 8.190 nan 0.000 0.435 73 D N 1.954 122.535 120.400 0.303 0.000 2.446 73 D HA 0.405 5.049 4.640 0.006 0.000 0.251 73 D C 0.632 177.009 176.300 0.128 0.000 1.137 73 D CA -0.411 53.708 54.000 0.199 0.000 0.890 73 D CB 1.990 42.912 40.800 0.203 0.000 1.071 73 D HN 0.669 nan 8.370 nan 0.000 0.528 74 K N 0.273 120.794 120.400 0.202 0.000 2.211 74 K HA -0.151 4.172 4.320 0.006 0.000 0.204 74 K C 1.923 178.565 176.600 0.070 0.000 1.047 74 K CA 1.117 57.536 56.287 0.220 0.000 0.935 74 K CB 0.068 32.708 32.500 0.233 0.000 0.728 74 K HN 0.289 nan 8.250 nan 0.000 0.452 75 S N 0.918 116.647 115.700 0.049 0.000 2.387 75 S HA -0.168 4.305 4.470 0.006 0.000 0.230 75 S C 1.931 176.510 174.600 -0.036 0.000 1.035 75 S CA 1.665 59.874 58.200 0.015 0.000 1.014 75 S CB -0.311 62.903 63.200 0.023 0.000 0.836 75 S HN 0.327 nan 8.310 nan 0.000 0.466 76 S N -0.777 114.876 115.700 -0.079 0.000 2.629 76 S HA 0.438 4.911 4.470 0.006 0.000 0.236 76 S C 0.399 174.812 174.600 -0.312 0.000 1.010 76 S CA 0.137 58.255 58.200 -0.138 0.000 0.981 76 S CB -0.101 63.050 63.200 -0.081 0.000 0.919 76 S HN 0.422 nan 8.310 nan 0.000 0.514 77 S N 1.105 116.508 115.700 -0.496 0.000 3.631 77 S HA -0.118 4.356 4.470 0.006 0.000 0.366 77 S C -0.116 173.725 174.600 -1.265 0.000 0.993 77 S CA 0.972 58.457 58.200 -1.190 0.000 1.167 77 S CB -2.024 60.747 63.200 -0.715 0.000 0.909 77 S HN 0.803 nan 8.310 nan 0.000 0.478 78 T N 1.379 115.414 114.554 -0.865 0.000 2.861 78 T HA 0.732 5.086 4.350 0.006 0.000 0.287 78 T C -0.014 174.509 174.700 -0.295 0.000 1.003 78 T CA 0.046 61.820 62.100 -0.543 0.000 0.977 78 T CB 1.922 70.525 68.868 -0.441 0.000 0.996 78 T HN 0.552 nan 8.240 nan 0.000 0.448 79 A N 2.692 125.420 122.820 -0.154 0.000 2.324 79 A HA 0.858 5.181 4.320 0.006 0.000 0.330 79 A C -1.564 176.006 177.584 -0.023 0.000 1.165 79 A CA -0.604 51.528 52.037 0.157 0.000 0.813 79 A CB 0.639 19.861 19.000 0.370 0.000 1.197 79 A HN 0.806 nan 8.150 nan 0.000 0.484 80 Y N 0.002 120.476 120.300 0.289 0.000 2.545 80 Y HA 0.666 5.219 4.550 0.005 0.000 0.348 80 Y C -0.063 175.674 175.900 -0.271 0.000 1.002 80 Y CA -0.647 57.490 58.100 0.062 0.000 1.039 80 Y CB 2.499 40.953 38.460 -0.011 0.000 1.271 80 Y HN 0.705 nan 8.280 nan 0.000 0.467 81 M N 2.774 122.089 119.600 -0.475 0.000 2.151 81 M HA 0.370 4.853 4.480 0.006 0.000 0.290 81 M C -1.572 174.456 176.300 -0.453 0.000 0.965 81 M CA -0.374 54.458 55.300 -0.779 0.000 0.930 81 M CB 1.463 33.069 32.600 -1.655 0.000 1.560 81 M HN 0.806 nan 8.290 nan 0.000 0.438 82 E N 5.483 125.505 120.200 -0.298 0.000 2.156 82 E HA 0.475 4.828 4.350 0.006 0.000 0.279 82 E C -1.772 174.686 176.600 -0.237 0.000 0.965 82 E CA -0.559 55.706 56.400 -0.225 0.000 0.789 82 E CB 1.190 30.797 29.700 -0.155 0.000 1.098 82 E HN 0.775 nan 8.360 nan 0.000 0.397 83 L N 5.938 127.018 121.223 -0.239 0.000 2.282 83 L HA 0.415 4.758 4.340 0.006 0.000 0.288 83 L C -0.365 176.426 176.870 -0.132 0.000 1.033 83 L CA -0.730 53.985 54.840 -0.208 0.000 0.807 83 L CB 0.947 42.840 42.059 -0.275 0.000 1.209 83 L HN 0.474 nan 8.230 nan 0.000 0.423 84 L N 1.875 123.038 121.223 -0.100 0.000 2.352 84 L HA 0.374 4.717 4.340 0.006 0.000 0.269 84 L C 0.997 177.837 176.870 -0.051 0.000 1.034 84 L CA -0.750 54.045 54.840 -0.076 0.000 0.806 84 L CB 1.458 43.470 42.059 -0.077 0.000 1.244 84 L HN 0.685 nan 8.230 nan 0.000 0.447 85 S N 1.723 117.396 115.700 -0.045 0.000 3.292 85 S HA -0.156 4.318 4.470 0.006 0.000 0.360 85 S C -0.030 174.559 174.600 -0.018 0.000 0.930 85 S CA -0.116 58.065 58.200 -0.032 0.000 1.317 85 S CB -1.100 62.082 63.200 -0.030 0.000 0.920 85 S HN 0.398 nan 8.310 nan 0.000 0.540 86 L N 2.840 124.053 121.223 -0.017 0.000 2.485 86 L HA 0.351 4.695 4.340 0.006 0.000 0.275 86 L C 1.147 178.027 176.870 0.017 0.000 1.207 86 L CA 0.528 55.371 54.840 0.004 0.000 0.855 86 L CB 0.513 42.572 42.059 0.000 0.000 1.114 86 L HN 0.673 nan 8.230 nan 0.000 0.485 87 T N -2.707 111.872 114.554 0.041 0.000 2.887 87 T HA 0.234 4.588 4.350 0.006 0.000 0.292 87 T C 0.852 175.598 174.700 0.076 0.000 1.087 87 T CA -0.157 61.971 62.100 0.047 0.000 1.009 87 T CB 1.575 70.468 68.868 0.041 0.000 1.203 87 T HN 0.564 nan 8.240 nan 0.000 0.518 88 S N -0.167 115.582 115.700 0.082 0.000 2.469 88 S HA -0.111 4.363 4.470 0.006 0.000 0.238 88 S C 1.281 175.946 174.600 0.110 0.000 0.998 88 S CA 0.749 59.014 58.200 0.108 0.000 0.957 88 S CB -0.651 62.613 63.200 0.107 0.000 0.764 88 S HN 0.699 nan 8.310 nan 0.000 0.514 89 E N 1.662 121.920 120.200 0.098 0.000 2.418 89 E HA -0.017 4.337 4.350 0.006 0.000 0.197 89 E C 0.821 177.506 176.600 0.142 0.000 1.026 89 E CA 0.601 57.064 56.400 0.105 0.000 0.862 89 E CB -0.359 29.391 29.700 0.084 0.000 0.799 89 E HN 0.673 nan 8.360 nan 0.000 0.518 90 D N 0.341 120.835 120.400 0.157 0.000 2.349 90 D HA 0.012 4.655 4.640 0.006 0.000 0.215 90 D C 0.033 176.484 176.300 0.251 0.000 1.016 90 D CA 0.172 54.309 54.000 0.229 0.000 0.870 90 D CB 0.157 41.068 40.800 0.185 0.000 0.917 90 D HN -0.128 nan 8.370 nan 0.000 0.524 91 S N 0.771 116.575 115.700 0.173 0.000 2.515 91 S HA 0.430 4.903 4.470 0.006 0.000 0.285 91 S C 0.356 174.991 174.600 0.058 0.000 1.265 91 S CA -0.191 58.098 58.200 0.147 0.000 1.079 91 S CB 0.875 64.159 63.200 0.141 0.000 0.877 91 S HN 0.368 nan 8.310 nan 0.000 0.493 92 A N 3.266 126.072 122.820 -0.023 0.000 2.410 92 A HA 0.620 4.943 4.320 0.006 0.000 0.300 92 A C -1.500 175.888 177.584 -0.327 0.000 1.077 92 A CA -0.707 51.176 52.037 -0.257 0.000 0.610 92 A CB 0.609 19.326 19.000 -0.472 0.000 1.371 92 A HN 0.520 nan 8.150 nan 0.000 0.510 93 V N 0.898 120.579 119.914 -0.388 0.000 2.398 93 V HA 0.530 4.654 4.120 0.006 0.000 0.286 93 V C -1.267 174.552 176.094 -0.460 0.000 1.026 93 V CA -0.161 61.951 62.300 -0.313 0.000 0.868 93 V CB 0.849 32.539 31.823 -0.222 0.000 0.982 93 V HN 0.656 nan 8.190 nan 0.000 0.443 94 Y N 4.006 124.237 120.300 -0.115 0.000 2.360 94 Y HA 0.640 5.193 4.550 0.005 0.000 0.337 94 Y C -0.462 175.391 175.900 -0.079 0.000 1.039 94 Y CA -0.585 57.520 58.100 0.009 0.000 1.109 94 Y CB 1.547 40.056 38.460 0.083 0.000 1.201 94 Y HN 0.518 nan 8.280 nan 0.000 0.458 95 Y N 1.396 121.858 120.300 0.270 0.000 2.409 95 Y HA 0.526 5.079 4.550 0.005 0.000 0.343 95 Y C -0.143 175.642 175.900 -0.192 0.000 0.973 95 Y CA -1.351 56.819 58.100 0.116 0.000 1.064 95 Y CB 1.466 40.056 38.460 0.216 0.000 1.207 95 Y HN 0.726 nan 8.280 nan 0.000 0.452 96 c N 0.965 119.341 118.600 -0.373 0.000 2.366 96 c HA 1.009 5.582 4.570 0.006 0.000 0.345 96 c C -0.036 173.660 174.090 -0.658 0.000 1.209 96 c CA -0.802 54.891 56.329 -1.060 0.000 2.050 96 c CB 0.127 41.790 42.510 -1.411 0.000 2.359 96 c HN 0.986 nan 8.230 nan 0.000 0.527 97 A N 2.853 125.191 122.820 -0.803 0.000 2.488 97 A HA 0.783 5.107 4.320 0.006 0.000 0.298 97 A C -0.557 176.699 177.584 -0.547 0.000 1.044 97 A CA -0.601 50.931 52.037 -0.843 0.000 0.693 97 A CB 1.054 19.046 19.000 -1.681 0.000 1.272 97 A HN 1.037 nan 8.150 nan 0.000 0.402 98 R N 0.998 121.273 120.500 -0.375 0.000 2.459 98 R HA 0.653 4.997 4.340 0.006 0.000 0.281 98 R C 0.002 176.220 176.300 -0.137 0.000 1.050 98 R CA 0.641 56.596 56.100 -0.242 0.000 1.055 98 R CB 0.821 30.913 30.300 -0.347 0.000 1.045 98 R HN 1.055 nan 8.270 nan 0.000 0.495 99 S N 1.291 116.947 115.700 -0.074 0.000 2.638 99 S HA 0.530 5.004 4.470 0.006 0.000 0.274 99 S C -0.125 174.417 174.600 -0.097 0.000 1.157 99 S CA -0.716 57.396 58.200 -0.147 0.000 0.826 99 S CB 1.313 64.445 63.200 -0.113 0.000 1.139 99 S HN 0.767 nan 8.310 nan 0.000 0.474 100 G N -0.181 108.458 108.800 -0.269 0.000 2.559 100 G HA2 0.239 4.202 3.960 0.006 0.000 0.235 100 G HA3 0.239 4.202 3.960 0.006 0.000 0.235 100 G C 0.151 174.963 174.900 -0.146 0.000 1.266 100 G CA -0.122 44.874 45.100 -0.174 0.000 0.847 100 G HN 0.848 nan 8.290 nan 0.000 0.583 101 Y N 1.108 121.224 120.300 -0.306 0.000 2.200 101 Y HA 0.037 4.591 4.550 0.007 0.000 0.290 101 Y C 0.758 176.401 175.900 -0.427 0.000 1.137 101 Y CA 1.138 58.990 58.100 -0.415 0.000 1.163 101 Y CB -0.066 38.005 38.460 -0.648 0.000 0.988 101 Y HN 0.459 nan 8.280 nan 0.000 0.518 102 Y N -1.298 119.032 120.300 0.050 0.000 2.480 102 Y HA 0.385 4.938 4.550 0.006 0.000 0.323 102 Y C 1.636 177.533 175.900 -0.006 0.000 1.267 102 Y CA -0.410 57.712 58.100 0.035 0.000 1.336 102 Y CB 0.463 38.979 38.460 0.094 0.000 1.361 102 Y HN -0.084 nan 8.280 nan 0.000 0.518 103 G N -0.201 108.737 108.800 0.230 0.000 2.535 103 G HA2 -0.230 3.734 3.960 0.006 0.000 0.218 103 G HA3 -0.230 3.734 3.960 0.006 0.000 0.218 103 G C 0.851 175.930 174.900 0.298 0.000 1.122 103 G CA 1.005 46.229 45.100 0.207 0.000 0.769 103 G HN 0.776 nan 8.290 nan 0.000 0.549 104 D N 0.405 120.949 120.400 0.240 0.000 2.312 104 D HA -0.055 4.588 4.640 0.006 0.000 0.211 104 D C 1.849 178.278 176.300 0.215 0.000 0.964 104 D CA 1.262 55.427 54.000 0.274 0.000 0.877 104 D CB -0.293 40.601 40.800 0.157 0.000 0.924 104 D HN 0.432 nan 8.370 nan 0.000 0.515 105 S N -0.907 114.732 115.700 -0.102 0.000 2.998 105 S HA 0.033 4.506 4.470 0.006 0.000 0.256 105 S C 0.645 174.686 174.600 -0.931 0.000 0.970 105 S CA -0.120 57.673 58.200 -0.679 0.000 1.238 105 S CB -0.190 62.725 63.200 -0.474 0.000 1.170 105 S HN 0.102 nan 8.310 nan 0.000 0.663 106 D N 1.850 121.961 120.400 -0.480 0.000 2.363 106 D HA -0.073 4.571 4.640 0.006 0.000 0.220 106 D C 1.339 177.408 176.300 -0.385 0.000 0.994 106 D CA 0.153 53.940 54.000 -0.354 0.000 0.890 106 D CB -0.656 40.062 40.800 -0.137 0.000 0.906 106 D HN 0.809 nan 8.370 nan 0.000 0.530 107 W N 0.914 122.019 121.300 -0.325 0.000 3.353 107 W HA 0.241 4.905 4.660 0.007 0.000 0.304 107 W C -0.693 175.510 176.519 -0.527 0.000 1.273 107 W CA -0.828 56.302 57.345 -0.359 0.000 1.773 107 W CB -1.363 27.980 29.460 -0.194 0.000 1.095 107 W HN -0.108 nan 8.180 nan 0.000 0.676 108 Y N -1.232 118.450 120.300 -1.029 0.000 2.524 108 Y HA 0.675 5.228 4.550 0.005 0.000 0.347 108 Y C -1.528 173.844 175.900 -0.880 0.000 1.005 108 Y CA -3.141 54.376 58.100 -0.972 0.000 1.025 108 Y CB 0.239 38.266 38.460 -0.722 0.000 1.275 108 Y HN -0.219 nan 8.280 nan 0.000 0.460 109 F N 3.137 123.131 119.950 0.074 0.000 2.334 109 F HA 0.272 4.802 4.527 0.005 0.000 0.367 109 F C 0.673 176.552 175.800 0.132 0.000 1.115 109 F CA -1.516 56.443 58.000 -0.068 0.000 1.116 109 F CB 0.905 39.742 39.000 -0.272 0.000 1.230 109 F HN 0.700 nan 8.300 nan 0.000 0.484 110 D N 0.731 121.203 120.400 0.119 0.000 2.323 110 D HA 0.016 4.659 4.640 0.006 0.000 0.209 110 D C 0.054 176.430 176.300 0.127 0.000 0.973 110 D CA 0.722 54.808 54.000 0.143 0.000 0.874 110 D CB 0.251 41.091 40.800 0.066 0.000 0.930 110 D HN 0.178 nan 8.370 nan 0.000 0.521 111 V N 0.174 120.120 119.914 0.053 0.000 2.733 111 V HA 0.399 4.522 4.120 0.006 0.000 0.306 111 V C -1.448 174.682 176.094 0.061 0.000 1.084 111 V CA -1.020 61.324 62.300 0.073 0.000 0.905 111 V CB 1.859 33.611 31.823 -0.118 0.000 1.010 111 V HN 0.014 nan 8.190 nan 0.000 0.424 112 W N 1.724 122.998 121.300 -0.043 0.000 2.689 112 W HA 0.775 5.438 4.660 0.005 0.000 0.340 112 W C 0.687 177.215 176.519 0.015 0.000 1.060 112 W CA -0.552 56.775 57.345 -0.031 0.000 1.218 112 W CB 1.714 31.143 29.460 -0.051 0.000 1.410 112 W HN 0.803 nan 8.180 nan 0.000 0.528 113 G N 1.309 110.247 108.800 0.231 0.000 2.616 113 G HA2 0.211 4.175 3.960 0.006 0.000 0.268 113 G HA3 0.211 4.175 3.960 0.006 0.000 0.268 113 G C 0.654 175.734 174.900 0.300 0.000 1.213 113 G CA -0.383 44.819 45.100 0.171 0.000 0.926 113 G HN 0.533 nan 8.290 nan 0.000 0.523 114 Q N -0.196 119.709 119.800 0.176 0.000 2.472 114 Q HA 0.236 4.580 4.340 0.006 0.000 0.208 114 Q C 0.789 176.836 176.000 0.078 0.000 0.958 114 Q CA 0.966 56.874 55.803 0.174 0.000 0.932 114 Q CB -0.238 28.553 28.738 0.089 0.000 1.007 114 Q HN 1.792 nan 8.270 nan 0.000 0.508 115 G N 0.109 108.831 108.800 -0.130 0.000 2.712 115 G HA2 -0.114 3.850 3.960 0.006 0.000 0.686 115 G HA3 -0.114 3.850 3.960 0.006 0.000 0.686 115 G C -0.963 173.792 174.900 -0.241 0.000 1.181 115 G CA -0.298 44.430 45.100 -0.619 0.000 0.762 115 G HN 0.185 nan 8.290 nan 0.000 0.641 116 T N 1.913 116.358 114.554 -0.183 0.000 2.881 116 T HA 0.641 4.995 4.350 0.006 0.000 0.291 116 T C 0.202 174.907 174.700 0.010 0.000 0.990 116 T CA -0.152 61.938 62.100 -0.017 0.000 0.976 116 T CB 1.555 70.474 68.868 0.085 0.000 0.970 116 T HN 0.800 nan 8.240 nan 0.000 0.438 117 T N 4.006 118.564 114.554 0.008 0.000 2.780 117 T HA 0.507 4.860 4.350 0.006 0.000 0.294 117 T C -0.414 174.341 174.700 0.092 0.000 0.949 117 T CA -0.504 61.612 62.100 0.025 0.000 1.074 117 T CB 0.530 69.405 68.868 0.011 0.000 0.910 117 T HN 0.331 nan 8.240 nan 0.000 0.501 118 L N 3.865 125.174 121.223 0.144 0.000 2.333 118 L HA 0.618 4.962 4.340 0.006 0.000 0.280 118 L C -0.497 176.471 176.870 0.163 0.000 1.004 118 L CA -0.059 54.886 54.840 0.174 0.000 0.820 118 L CB 1.749 43.969 42.059 0.268 0.000 1.247 118 L HN 0.576 nan 8.230 nan 0.000 0.416 119 T N 4.648 119.303 114.554 0.167 0.000 2.809 119 T HA 0.612 4.965 4.350 0.006 0.000 0.284 119 T C -0.814 174.050 174.700 0.273 0.000 0.992 119 T CA -0.412 61.816 62.100 0.214 0.000 0.957 119 T CB 1.454 70.451 68.868 0.214 0.000 0.942 119 T HN 0.343 nan 8.240 nan 0.000 0.439 120 V N 5.832 125.901 119.914 0.258 0.000 2.378 120 V HA 0.786 4.909 4.120 0.006 0.000 0.288 120 V C -0.602 175.662 176.094 0.283 0.000 1.016 120 V CA -0.781 61.633 62.300 0.190 0.000 0.840 120 V CB 0.084 31.978 31.823 0.117 0.000 0.994 120 V HN 0.901 nan 8.190 nan 0.000 0.431 121 F N 2.145 122.113 119.950 0.030 0.000 2.713 121 F HA 0.854 5.384 4.527 0.005 0.000 0.311 121 F C -0.446 175.365 175.800 0.018 0.000 1.141 121 F CA -0.649 57.366 58.000 0.025 0.000 0.939 121 F CB 1.319 40.335 39.000 0.027 0.000 1.325 121 F HN 0.235 nan 8.300 nan 0.000 0.453 122 S N 0.000 115.728 115.700 0.046 0.000 2.498 122 S HA 0.000 4.474 4.470 0.006 0.000 0.327 122 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 122 S CB 0.000 63.205 63.200 0.008 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517