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 2q9s_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVECVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.149 174.990 0.266 0.000 1.270 1 C CA 0.000 59.176 59.018 0.263 0.000 1.963 1 C CB 0.000 27.818 27.740 0.131 0.000 2.134 2 D N 1.950 122.441 120.400 0.150 0.000 2.310 2 D HA 0.029 4.701 4.640 0.053 0.000 0.212 2 D C 1.964 178.326 176.300 0.103 0.000 0.965 2 D CA 1.300 55.368 54.000 0.113 0.000 0.879 2 D CB -0.124 40.713 40.800 0.062 0.000 0.921 2 D HN 0.650 nan 8.370 nan 0.000 0.510 3 A N -0.241 122.610 122.820 0.051 0.000 1.972 3 A HA -0.128 4.224 4.320 0.053 0.000 0.219 3 A C 1.659 179.175 177.584 -0.113 0.000 1.169 3 A CA 0.808 52.786 52.037 -0.099 0.000 0.635 3 A CB -0.701 18.125 19.000 -0.289 0.000 0.810 3 A HN 0.193 nan 8.150 nan 0.000 0.446 4 F N -0.524 119.507 119.950 0.135 0.000 2.743 4 F HA 0.141 4.705 4.527 0.061 0.000 0.297 4 F C 0.830 176.830 175.800 0.332 0.000 1.131 4 F CA -0.068 58.027 58.000 0.159 0.000 1.426 4 F CB -0.112 38.912 39.000 0.041 0.000 1.116 4 F HN -0.175 nan 8.300 nan 0.000 0.583 5 V N 0.831 120.972 119.914 0.377 0.000 2.572 5 V HA 0.537 4.689 4.120 0.053 0.000 0.291 5 V C 0.646 176.870 176.094 0.217 0.000 1.039 5 V CA 0.529 62.988 62.300 0.265 0.000 1.055 5 V CB 0.224 32.127 31.823 0.134 0.000 0.969 5 V HN 0.465 nan 8.190 nan 0.000 0.482 6 G N 3.989 112.870 108.800 0.134 0.000 2.362 6 G HA2 0.195 4.187 3.960 0.053 0.000 0.288 6 G HA3 0.195 4.187 3.960 0.053 0.000 0.288 6 G C -0.745 174.013 174.900 -0.236 0.000 1.305 6 G CA -0.496 44.508 45.100 -0.160 0.000 0.910 6 G HN 0.601 nan 8.290 nan 0.000 0.518 7 T N 0.518 114.822 114.554 -0.417 0.000 2.795 7 T HA 0.623 5.005 4.350 0.053 0.000 0.282 7 T C -1.161 173.252 174.700 -0.479 0.000 0.980 7 T CA 0.212 62.148 62.100 -0.274 0.000 1.012 7 T CB 0.899 69.681 68.868 -0.143 0.000 0.936 7 T HN 0.466 nan 8.240 nan 0.000 0.457 8 W N 2.805 124.126 121.300 0.035 0.000 2.883 8 W HA 0.510 5.201 4.660 0.052 0.000 0.335 8 W C -0.200 176.430 176.519 0.185 0.000 1.083 8 W CA -1.098 56.299 57.345 0.087 0.000 1.233 8 W CB 1.352 30.822 29.460 0.016 0.000 1.412 8 W HN 0.506 nan 8.180 nan 0.000 0.490 9 K N 2.064 122.725 120.400 0.436 0.000 2.259 9 K HA 0.765 5.116 4.320 0.053 0.000 0.252 9 K C -0.986 175.773 176.600 0.265 0.000 0.936 9 K CA -1.151 55.327 56.287 0.318 0.000 0.810 9 K CB 2.268 34.855 32.500 0.145 0.000 1.143 9 K HN 0.430 nan 8.250 nan 0.000 0.427 10 L N 2.896 124.154 121.223 0.058 0.000 2.453 10 L HA 0.015 4.386 4.340 0.053 0.000 0.272 10 L C 0.276 177.010 176.870 -0.228 0.000 1.182 10 L CA 0.506 55.103 54.840 -0.406 0.000 0.858 10 L CB 1.264 43.107 42.059 -0.359 0.000 1.120 10 L HN 0.770 nan 8.230 nan 0.000 0.474 11 V N 2.212 121.953 119.914 -0.287 0.000 3.250 11 V HA 0.303 4.455 4.120 0.053 0.000 0.240 11 V C 0.183 176.189 176.094 -0.146 0.000 1.275 11 V CA 0.932 63.146 62.300 -0.144 0.000 1.206 11 V CB 0.903 32.681 31.823 -0.075 0.000 0.976 11 V HN 0.928 nan 8.190 nan 0.000 0.467 12 S N -1.262 114.312 115.700 -0.209 0.000 2.547 12 S HA 0.706 5.208 4.470 0.053 0.000 0.270 12 S C -0.906 173.573 174.600 -0.202 0.000 1.150 12 S CA -0.316 57.789 58.200 -0.159 0.000 0.850 12 S CB 2.193 65.330 63.200 -0.105 0.000 1.118 12 S HN 0.119 nan 8.310 nan 0.000 0.461 13 S N 0.460 116.073 115.700 -0.144 0.000 2.540 13 S HA 0.657 5.158 4.470 0.053 0.000 0.275 13 S C -1.929 172.642 174.600 -0.049 0.000 1.123 13 S CA -0.493 57.626 58.200 -0.136 0.000 0.907 13 S CB 1.418 64.519 63.200 -0.166 0.000 1.081 13 S HN 0.756 nan 8.310 nan 0.000 0.476 14 E N 2.522 122.713 120.200 -0.015 0.000 2.274 14 E HA 0.315 4.696 4.350 0.053 0.000 0.269 14 E C -0.698 175.943 176.600 0.067 0.000 0.891 14 E CA -0.677 55.735 56.400 0.020 0.000 0.784 14 E CB 1.469 31.168 29.700 -0.002 0.000 1.225 14 E HN 0.726 nan 8.360 nan 0.000 0.412 15 N N 1.181 119.931 118.700 0.083 0.000 2.782 15 N HA -0.235 4.537 4.740 0.053 0.000 0.251 15 N C -0.013 175.602 175.510 0.175 0.000 1.101 15 N CA 0.508 53.618 53.050 0.099 0.000 0.764 15 N CB -1.141 37.391 38.487 0.076 0.000 1.122 15 N HN 0.566 nan 8.380 nan 0.000 0.561 16 F N 0.738 120.699 119.950 0.019 0.000 2.206 16 F HA 0.097 4.655 4.527 0.052 0.000 0.298 16 F C 2.098 177.937 175.800 0.065 0.000 1.090 16 F CA 1.697 59.727 58.000 0.051 0.000 1.323 16 F CB -0.415 38.586 39.000 0.002 0.000 1.028 16 F HN 0.161 nan 8.300 nan 0.000 0.492 17 D N -0.109 120.264 120.400 -0.046 0.000 2.178 17 D HA -0.177 4.494 4.640 0.053 0.000 0.201 17 D C 1.817 178.034 176.300 -0.138 0.000 0.980 17 D CA 1.553 55.448 54.000 -0.174 0.000 0.842 17 D CB -0.176 40.562 40.800 -0.103 0.000 0.948 17 D HN 0.314 nan 8.370 nan 0.000 0.472 18 D N -0.952 119.426 120.400 -0.037 0.000 2.144 18 D HA -0.173 4.499 4.640 0.053 0.000 0.200 18 D C 1.674 177.974 176.300 0.000 0.000 0.978 18 D CA 0.671 54.666 54.000 -0.009 0.000 0.833 18 D CB -0.206 40.615 40.800 0.035 0.000 0.961 18 D HN 0.366 nan 8.370 nan 0.000 0.470 19 Y N 1.470 121.716 120.300 -0.091 0.000 2.133 19 Y HA -0.118 4.463 4.550 0.052 0.000 0.287 19 Y C 2.423 178.242 175.900 -0.135 0.000 1.134 19 Y CA 1.298 59.356 58.100 -0.070 0.000 1.133 19 Y CB -0.361 38.098 38.460 -0.001 0.000 0.987 19 Y HN -0.203 nan 8.280 nan 0.000 0.502 20 M N 0.621 119.980 119.600 -0.402 0.000 2.202 20 M HA -0.245 4.267 4.480 0.053 0.000 0.262 20 M C 2.388 178.494 176.300 -0.323 0.000 1.063 20 M CA 2.336 57.348 55.300 -0.480 0.000 1.097 20 M CB -0.504 31.773 32.600 -0.539 0.000 1.382 20 M HN 0.407 nan 8.290 nan 0.000 0.413 21 K N 0.184 120.446 120.400 -0.230 0.000 2.057 21 K HA -0.159 4.193 4.320 0.053 0.000 0.206 21 K C 1.648 178.178 176.600 -0.117 0.000 1.050 21 K CA 1.864 58.069 56.287 -0.137 0.000 0.935 21 K CB -0.901 nan 32.500 nan 0.000 0.715 21 K HN 0.290 nan 8.250 nan 0.000 0.439 22 E N 0.182 120.298 120.200 -0.141 0.000 2.204 22 E HA -0.034 4.348 4.350 0.053 0.000 0.194 22 E C 1.845 178.382 176.600 -0.106 0.000 0.989 22 E CA 0.911 57.249 56.400 -0.103 0.000 0.824 22 E CB -0.173 29.482 29.700 -0.074 0.000 0.756 22 E HN 0.274 nan 8.360 nan 0.000 0.477 23 V N -1.033 118.754 119.914 -0.212 0.000 2.548 23 V HA -0.011 4.141 4.120 0.053 0.000 0.249 23 V C 1.633 177.754 176.094 0.046 0.000 1.055 23 V CA 1.491 63.732 62.300 -0.097 0.000 1.065 23 V CB -0.205 31.412 31.823 -0.342 0.000 0.681 23 V HN 0.531 nan 8.190 nan 0.000 0.462 24 G N -0.847 107.933 108.800 -0.032 0.000 2.164 24 G HA2 -0.167 3.825 3.960 0.053 0.000 0.154 24 G HA3 -0.167 3.825 3.960 0.053 0.000 0.154 24 G C 0.037 174.928 174.900 -0.016 0.000 1.014 24 G CA -0.103 45.003 45.100 0.011 0.000 0.683 24 G HN 0.323 nan 8.290 nan 0.000 0.500 25 V N 1.366 121.237 119.914 -0.073 0.000 2.655 25 V HA 0.539 4.691 4.120 0.053 0.000 0.300 25 V C 1.636 177.706 176.094 -0.040 0.000 1.044 25 V CA 0.446 62.702 62.300 -0.074 0.000 1.095 25 V CB 1.051 32.786 31.823 -0.147 0.000 0.952 25 V HN 0.677 nan 8.190 nan 0.000 0.485 26 G N 2.135 110.935 108.800 0.001 0.000 2.634 26 G HA2 0.214 4.206 3.960 0.053 0.000 0.255 26 G HA3 0.214 4.206 3.960 0.053 0.000 0.255 26 G C 0.328 175.266 174.900 0.062 0.000 1.205 26 G CA -0.197 44.933 45.100 0.050 0.000 0.884 26 G HN 0.674 nan 8.290 nan 0.000 0.549 27 F N 1.628 121.563 119.950 -0.024 0.000 2.031 27 F HA -0.054 4.505 4.527 0.053 0.000 0.295 27 F C 2.739 178.527 175.800 -0.021 0.000 1.133 27 F CA 2.484 60.468 58.000 -0.027 0.000 1.188 27 F CB -0.194 38.796 39.000 -0.016 0.000 0.974 27 F HN 0.401 nan 8.300 nan 0.000 0.473 28 A N -0.626 122.367 122.820 0.289 0.000 1.978 28 A HA -0.177 4.175 4.320 0.053 0.000 0.220 28 A C 2.114 179.724 177.584 0.044 0.000 1.170 28 A CA 2.262 54.401 52.037 0.171 0.000 0.636 28 A CB -1.414 17.697 19.000 0.186 0.000 0.810 28 A HN 0.500 nan 8.150 nan 0.000 0.448 29 T N -0.501 114.077 114.554 0.039 0.000 2.737 29 T HA -0.114 4.268 4.350 0.053 0.000 0.265 29 T C 2.028 176.644 174.700 -0.141 0.000 1.038 29 T CA 1.282 63.398 62.100 0.026 0.000 1.144 29 T CB -0.238 68.670 68.868 0.067 0.000 0.866 29 T HN 0.480 nan 8.240 nan 0.000 0.434 30 R N 0.654 121.038 120.500 -0.194 0.000 2.127 30 R HA -0.070 4.302 4.340 0.053 0.000 0.238 30 R C 2.395 178.521 176.300 -0.290 0.000 1.134 30 R CA 1.069 56.993 56.100 -0.293 0.000 0.975 30 R CB -0.105 30.001 30.300 -0.324 0.000 0.865 30 R HN 0.149 nan 8.270 nan 0.000 0.447 31 K N 0.070 120.305 120.400 -0.275 0.000 2.021 31 K HA -0.072 4.280 4.320 0.053 0.000 0.205 31 K C 1.992 178.518 176.600 -0.123 0.000 1.047 31 K CA 1.186 57.339 56.287 -0.223 0.000 0.943 31 K CB -0.294 32.082 32.500 -0.208 0.000 0.725 31 K HN 0.141 nan 8.250 nan 0.000 0.439 32 V N -1.828 118.034 119.914 -0.085 0.000 2.667 32 V HA 0.048 4.200 4.120 0.053 0.000 0.252 32 V C 2.002 178.019 176.094 -0.130 0.000 1.065 32 V CA 1.465 63.752 62.300 -0.022 0.000 1.083 32 V CB -0.828 31.063 31.823 0.113 0.000 0.692 32 V HN 0.147 nan 8.190 nan 0.000 0.468 33 A N 1.470 124.054 122.820 -0.392 0.000 1.929 33 A HA 0.149 4.500 4.320 0.053 0.000 0.216 33 A C 2.324 179.837 177.584 -0.118 0.000 1.176 33 A CA 1.579 53.245 52.037 -0.618 0.000 0.628 33 A CB -1.266 17.227 19.000 -0.844 0.000 0.816 33 A HN 0.657 nan 8.150 nan 0.000 0.444 34 G N -0.861 107.916 108.800 -0.038 0.000 2.448 34 G HA2 -0.080 3.912 3.960 0.053 0.000 0.218 34 G HA3 -0.080 3.912 3.960 0.053 0.000 0.218 34 G C 1.447 176.359 174.900 0.020 0.000 1.135 34 G CA 0.917 46.065 45.100 0.080 0.000 0.784 34 G HN 0.484 nan 8.290 nan 0.000 0.543 35 M N 0.651 120.246 119.600 -0.008 0.000 2.556 35 M HA 0.292 4.804 4.480 0.053 0.000 0.245 35 M C 2.706 179.018 176.300 0.021 0.000 1.128 35 M CA 0.380 55.682 55.300 0.005 0.000 1.069 35 M CB 0.335 32.941 32.600 0.009 0.000 1.469 35 M HN 0.263 nan 8.290 nan 0.000 0.494 36 A N 1.048 123.885 122.820 0.029 0.000 1.845 36 A HA -0.122 4.230 4.320 0.053 0.000 0.215 36 A C 1.039 178.654 177.584 0.052 0.000 1.195 36 A CA 1.225 53.305 52.037 0.071 0.000 0.616 36 A CB -0.268 18.802 19.000 0.117 0.000 0.832 36 A HN 0.483 nan 8.150 nan 0.000 0.443 37 K N -0.927 119.483 120.400 0.016 0.000 3.939 37 K HA -0.107 4.245 4.320 0.053 0.000 0.281 37 K C -2.625 174.012 176.600 0.062 0.000 0.981 37 K CA 0.450 56.738 56.287 0.003 0.000 0.833 37 K CB -1.538 30.959 32.500 -0.006 0.000 1.501 37 K HN 0.524 nan 8.250 nan 0.000 0.445 38 P HA 0.112 nan 4.420 nan 0.000 0.278 38 P C -0.703 176.733 177.300 0.227 0.000 1.258 38 P CA -0.343 62.856 63.100 0.164 0.000 0.811 38 P CB 0.727 32.540 31.700 0.188 0.000 1.063 39 N N 0.902 119.711 118.700 0.182 0.000 2.424 39 N HA 0.292 5.064 4.740 0.053 0.000 0.271 39 N C -0.448 175.150 175.510 0.147 0.000 0.985 39 N CA -0.483 52.680 53.050 0.188 0.000 0.921 39 N CB 1.084 39.645 38.487 0.124 0.000 1.149 39 N HN 0.404 nan 8.380 nan 0.000 0.492 40 M N 4.429 124.107 119.600 0.131 0.000 2.084 40 M HA 0.378 4.889 4.480 0.053 0.000 0.351 40 M C -1.190 175.212 176.300 0.169 0.000 1.240 40 M CA -0.382 54.944 55.300 0.044 0.000 1.083 40 M CB 0.367 32.825 32.600 -0.237 0.000 1.593 40 M HN 0.420 nan 8.290 nan 0.000 0.463 41 I N 6.703 127.346 120.570 0.122 0.000 2.355 41 I HA 0.382 4.584 4.170 0.053 0.000 0.288 41 I C -0.677 175.513 176.117 0.122 0.000 0.999 41 I CA -0.354 61.020 61.300 0.123 0.000 1.163 41 I CB 1.232 39.268 38.000 0.061 0.000 1.316 41 I HN 0.618 nan 8.210 nan 0.000 0.454 42 I N 6.048 126.726 120.570 0.181 0.000 2.378 42 I HA 0.425 4.627 4.170 0.053 0.000 0.291 42 I C -0.006 176.172 176.117 0.101 0.000 0.992 42 I CA -0.152 61.238 61.300 0.149 0.000 1.154 42 I CB 1.702 39.843 38.000 0.236 0.000 1.315 42 I HN 0.619 nan 8.210 nan 0.000 0.448 43 S N 5.199 120.917 115.700 0.030 0.000 2.627 43 S HA 0.843 5.345 4.470 0.053 0.000 0.283 43 S C -0.934 173.637 174.600 -0.049 0.000 1.127 43 S CA -0.764 57.436 58.200 0.001 0.000 0.863 43 S CB 2.478 65.669 63.200 -0.014 0.000 1.121 43 S HN 0.257 nan 8.310 nan 0.000 0.479 44 V N 1.254 121.141 119.914 -0.045 0.000 2.638 44 V HA 0.581 4.733 4.120 0.053 0.000 0.306 44 V C -0.931 175.124 176.094 -0.065 0.000 1.052 44 V CA -0.675 61.580 62.300 -0.076 0.000 0.885 44 V CB 1.676 33.472 31.823 -0.045 0.000 0.999 44 V HN 1.025 nan 8.190 nan 0.000 0.424 45 N N 2.787 121.436 118.700 -0.085 0.000 2.576 45 N HA 0.562 5.334 4.740 0.053 0.000 0.269 45 N C 0.524 175.994 175.510 -0.067 0.000 1.058 45 N CA 0.593 53.603 53.050 -0.066 0.000 0.860 45 N CB 1.482 39.929 38.487 -0.067 0.000 1.249 45 N HN 1.074 nan 8.380 nan 0.000 0.525 46 G N 3.209 111.980 108.800 -0.048 0.000 2.629 46 G HA2 -0.408 3.584 3.960 0.053 0.000 0.313 46 G HA3 -0.408 3.584 3.960 0.053 0.000 0.313 46 G C 0.470 175.338 174.900 -0.052 0.000 1.217 46 G CA 0.866 45.940 45.100 -0.042 0.000 0.994 46 G HN 0.721 nan 8.290 nan 0.000 0.549 47 D N 0.417 120.783 120.400 -0.057 0.000 2.328 47 D HA 0.353 5.024 4.640 0.053 0.000 0.221 47 D C 0.834 177.066 176.300 -0.114 0.000 1.072 47 D CA 0.076 54.038 54.000 -0.064 0.000 0.850 47 D CB 0.231 41.008 40.800 -0.039 0.000 0.922 47 D HN 0.463 nan 8.370 nan 0.000 0.516 48 L N 1.413 122.547 121.223 -0.147 0.000 2.265 48 L HA 0.344 4.716 4.340 0.053 0.000 0.289 48 L C -0.810 175.864 176.870 -0.327 0.000 1.033 48 L CA -0.776 53.923 54.840 -0.235 0.000 0.814 48 L CB 1.670 43.620 42.059 -0.181 0.000 1.203 48 L HN -0.202 nan 8.230 nan 0.000 0.423 49 V N 3.832 123.388 119.914 -0.595 0.000 2.481 49 V HA 0.563 4.715 4.120 0.053 0.000 0.286 49 V C 0.206 175.826 176.094 -0.789 0.000 1.042 49 V CA -0.463 61.402 62.300 -0.725 0.000 0.928 49 V CB 1.604 32.812 31.823 -1.024 0.000 0.986 49 V HN 0.808 nan 8.190 nan 0.000 0.462 50 T N 5.789 120.108 114.554 -0.390 0.000 2.812 50 T HA 0.644 5.026 4.350 0.053 0.000 0.282 50 T C -0.465 174.203 174.700 -0.053 0.000 0.990 50 T CA -0.144 61.834 62.100 -0.204 0.000 0.960 50 T CB 0.957 69.750 68.868 -0.125 0.000 0.948 50 T HN 0.415 nan 8.240 nan 0.000 0.438 51 I N 3.201 123.808 120.570 0.062 0.000 2.411 51 I HA 0.460 4.661 4.170 0.053 0.000 0.284 51 I C 0.159 176.321 176.117 0.075 0.000 1.012 51 I CA -0.703 60.656 61.300 0.098 0.000 1.119 51 I CB 1.466 39.563 38.000 0.163 0.000 1.261 51 I HN 0.274 nan 8.210 nan 0.000 0.448 52 R N 3.798 124.331 120.500 0.055 0.000 2.604 52 R HA 0.634 5.006 4.340 0.053 0.000 0.287 52 R C -0.643 175.689 176.300 0.053 0.000 0.970 52 R CA -0.347 55.782 56.100 0.049 0.000 0.946 52 R CB 1.840 32.162 30.300 0.037 0.000 1.127 52 R HN 0.595 nan 8.270 nan 0.000 0.473 53 S N 2.466 118.201 115.700 0.059 0.000 2.647 53 S HA 0.342 4.843 4.470 0.053 0.000 0.300 53 S C -1.359 173.289 174.600 0.079 0.000 1.129 53 S CA -0.749 57.496 58.200 0.075 0.000 1.029 53 S CB 1.203 64.459 63.200 0.092 0.000 1.007 53 S HN 0.630 nan 8.310 nan 0.000 0.484 54 E N 2.504 122.756 120.200 0.087 0.000 2.210 54 E HA 0.648 5.030 4.350 0.053 0.000 0.266 54 E C -0.847 175.813 176.600 0.099 0.000 0.883 54 E CA -0.676 55.770 56.400 0.075 0.000 0.761 54 E CB 2.045 31.779 29.700 0.058 0.000 1.156 54 E HN 0.776 nan 8.360 nan 0.000 0.412 55 S N 0.257 116.015 115.700 0.096 0.000 2.661 55 S HA 0.238 4.740 4.470 0.053 0.000 0.268 55 S C 0.614 175.272 174.600 0.096 0.000 1.162 55 S CA -0.661 57.610 58.200 0.118 0.000 0.817 55 S CB 1.090 64.403 63.200 0.187 0.000 1.141 55 S HN 0.321 nan 8.310 nan 0.000 0.477 56 T N 0.744 115.364 114.554 0.110 0.000 2.904 56 T HA 0.029 4.411 4.350 0.053 0.000 0.267 56 T C 1.372 176.142 174.700 0.116 0.000 1.059 56 T CA 1.466 63.621 62.100 0.091 0.000 1.137 56 T CB -0.629 68.291 68.868 0.087 0.000 0.879 56 T HN 0.525 nan 8.240 nan 0.000 0.467 57 F N 2.160 122.134 119.950 0.040 0.000 1.997 57 F HA 0.155 4.713 4.527 0.051 0.000 0.296 57 F C 0.729 176.553 175.800 0.039 0.000 1.160 57 F CA 0.924 58.950 58.000 0.042 0.000 1.176 57 F CB -0.044 38.990 39.000 0.057 0.000 0.964 57 F HN -0.044 nan 8.300 nan 0.000 0.484 58 K N -0.503 119.625 120.400 -0.454 0.000 2.556 58 K HA 0.291 4.643 4.320 0.053 0.000 0.274 58 K C -1.730 174.787 176.600 -0.138 0.000 0.966 58 K CA -0.800 55.190 56.287 -0.496 0.000 0.865 58 K CB 1.422 33.362 32.500 -0.934 0.000 1.444 58 K HN 0.086 nan 8.250 nan 0.000 0.433 59 N N 1.952 120.588 118.700 -0.108 0.000 2.479 59 N HA 0.204 4.976 4.740 0.053 0.000 0.261 59 N C -1.071 174.424 175.510 -0.025 0.000 0.979 59 N CA -0.382 52.651 53.050 -0.029 0.000 0.930 59 N CB 1.910 40.385 38.487 -0.019 0.000 1.172 59 N HN 0.677 nan 8.380 nan 0.000 0.499 60 T N -1.193 113.368 114.554 0.012 0.000 2.950 60 T HA 0.571 4.953 4.350 0.053 0.000 0.288 60 T C -0.381 174.342 174.700 0.040 0.000 1.035 60 T CA -0.728 61.386 62.100 0.025 0.000 1.028 60 T CB 2.756 71.652 68.868 0.047 0.000 1.109 60 T HN 0.429 nan 8.240 nan 0.000 0.514 61 E N 0.854 121.082 120.200 0.047 0.000 2.343 61 E HA 0.475 4.857 4.350 0.053 0.000 0.286 61 E C -1.395 175.251 176.600 0.076 0.000 0.915 61 E CA -0.889 55.542 56.400 0.052 0.000 0.784 61 E CB 1.514 31.230 29.700 0.027 0.000 1.251 61 E HN 0.841 nan 8.360 nan 0.000 0.407 62 I N 0.128 120.762 120.570 0.107 0.000 2.530 62 I HA 0.675 4.877 4.170 0.053 0.000 0.297 62 I C -0.476 175.682 176.117 0.068 0.000 1.011 62 I CA -0.696 60.688 61.300 0.139 0.000 1.107 62 I CB 2.230 40.395 38.000 0.274 0.000 1.285 62 I HN 0.171 nan 8.210 nan 0.000 0.436 63 S N 5.062 120.723 115.700 -0.065 0.000 2.502 63 S HA 0.860 5.362 4.470 0.053 0.000 0.304 63 S C -0.904 173.478 174.600 -0.363 0.000 1.097 63 S CA -0.518 57.552 58.200 -0.217 0.000 1.045 63 S CB 1.207 64.307 63.200 -0.167 0.000 1.019 63 S HN 0.618 nan 8.310 nan 0.000 0.481 64 F N 0.386 120.052 119.950 -0.475 0.000 2.693 64 F HA 0.671 5.202 4.527 0.007 0.000 0.309 64 F C -1.223 174.418 175.800 -0.265 0.000 1.129 64 F CA -1.277 56.371 58.000 -0.587 0.000 0.948 64 F CB 1.002 39.404 39.000 -0.996 0.000 1.315 64 F HN 0.208 nan 8.300 nan 0.000 0.447 65 K N 2.361 122.770 120.400 0.014 0.000 2.138 65 K HA 0.566 4.917 4.320 0.053 0.000 0.263 65 K C -0.838 175.896 176.600 0.224 0.000 0.965 65 K CA -0.899 55.416 56.287 0.046 0.000 0.868 65 K CB 2.158 34.671 32.500 0.021 0.000 1.083 65 K HN 0.638 nan 8.250 nan 0.000 0.443 66 L N 1.797 123.130 121.223 0.184 0.000 2.578 66 L HA -0.065 4.307 4.340 0.053 0.000 0.279 66 L C 1.327 178.272 176.870 0.125 0.000 1.227 66 L CA 0.882 55.830 54.840 0.179 0.000 0.900 66 L CB -0.193 41.934 42.059 0.113 0.000 1.144 66 L HN 1.114 nan 8.230 nan 0.000 0.496 67 G N 2.741 111.611 108.800 0.117 0.000 2.148 67 G HA2 -0.235 3.757 3.960 0.053 0.000 0.254 67 G HA3 -0.235 3.757 3.960 0.053 0.000 0.254 67 G C -0.098 174.859 174.900 0.095 0.000 0.981 67 G CA 0.030 45.180 45.100 0.084 0.000 0.670 67 G HN 0.426 nan 8.290 nan 0.000 0.528 68 V N 0.832 120.830 119.914 0.140 0.000 2.378 68 V HA 0.447 4.598 4.120 0.053 0.000 0.288 68 V C 0.546 176.777 176.094 0.229 0.000 1.016 68 V CA -0.951 61.437 62.300 0.147 0.000 0.840 68 V CB 1.809 33.708 31.823 0.128 0.000 0.994 68 V HN 0.423 nan 8.190 nan 0.000 0.431 69 E N 4.556 124.850 120.200 0.157 0.000 2.384 69 E HA 0.330 4.712 4.350 0.053 0.000 0.266 69 E C -1.207 175.524 176.600 0.218 0.000 1.012 69 E CA -0.140 56.333 56.400 0.121 0.000 0.901 69 E CB 0.663 30.385 29.700 0.037 0.000 0.967 69 E HN 0.574 nan 8.360 nan 0.000 0.435 70 F N 1.336 121.297 119.950 0.020 0.000 2.626 70 F HA 0.460 5.012 4.527 0.041 0.000 0.311 70 F C -0.881 174.931 175.800 0.019 0.000 1.088 70 F CA -1.383 56.634 58.000 0.030 0.000 0.949 70 F CB 0.957 39.992 39.000 0.057 0.000 1.322 70 F HN 0.123 nan 8.300 nan 0.000 0.461 71 D N 1.704 122.174 120.400 0.117 0.000 2.302 71 D HA 0.252 4.924 4.640 0.053 0.000 0.248 71 D C -0.924 175.425 176.300 0.082 0.000 1.094 71 D CA 0.178 54.189 54.000 0.020 0.000 0.897 71 D CB 1.810 42.645 40.800 0.059 0.000 1.200 71 D HN 0.795 nan 8.370 nan 0.000 0.429 72 E N 2.008 122.190 120.200 -0.029 0.000 2.290 72 E HA 0.238 4.620 4.350 0.053 0.000 0.274 72 E C -1.204 175.385 176.600 -0.018 0.000 0.889 72 E CA -0.698 55.719 56.400 0.028 0.000 0.760 72 E CB 1.416 31.098 29.700 -0.030 0.000 1.206 72 E HN 0.185 nan 8.360 nan 0.000 0.419 73 I N 4.635 125.211 120.570 0.010 0.000 2.297 73 I HA 0.106 4.308 4.170 0.053 0.000 0.291 73 I C 1.140 177.243 176.117 -0.023 0.000 1.033 73 I CA -0.236 61.052 61.300 -0.020 0.000 1.253 73 I CB 0.207 38.204 38.000 -0.005 0.000 1.396 73 I HN 0.625 nan 8.210 nan 0.000 0.476 74 T N 2.591 117.105 114.554 -0.066 0.000 2.701 74 T HA 0.318 4.700 4.350 0.053 0.000 0.303 74 T C 1.424 176.123 174.700 -0.002 0.000 1.030 74 T CA 0.042 62.113 62.100 -0.048 0.000 1.010 74 T CB 1.037 69.830 68.868 -0.125 0.000 1.007 74 T HN 0.587 nan 8.240 nan 0.000 0.532 75 A N 0.749 123.605 122.820 0.061 0.000 2.015 75 A HA -0.026 4.326 4.320 0.053 0.000 0.219 75 A C 1.886 179.562 177.584 0.153 0.000 1.163 75 A CA 1.421 53.531 52.037 0.122 0.000 0.646 75 A CB -0.761 18.430 19.000 0.319 0.000 0.806 75 A HN 0.967 nan 8.150 nan 0.000 0.448 76 D N -1.686 118.785 120.400 0.118 0.000 2.342 76 D HA 0.025 4.697 4.640 0.053 0.000 0.221 76 D C -0.645 175.661 176.300 0.009 0.000 1.101 76 D CA 0.480 54.535 54.000 0.092 0.000 0.837 76 D CB -0.312 40.512 40.800 0.041 0.000 0.938 76 D HN 0.334 nan 8.370 nan 0.000 0.508 77 D N 0.538 120.927 120.400 -0.018 0.000 2.947 77 D HA -0.144 4.528 4.640 0.053 0.000 0.224 77 D C -0.324 175.937 176.300 -0.066 0.000 1.132 77 D CA 0.379 54.359 54.000 -0.034 0.000 0.801 77 D CB -1.234 39.560 40.800 -0.010 0.000 1.097 77 D HN 0.471 nan 8.370 nan 0.000 0.431 78 R N 0.870 121.284 120.500 -0.142 0.000 2.390 78 R HA 0.301 4.673 4.340 0.053 0.000 0.291 78 R C 0.746 176.939 176.300 -0.178 0.000 1.070 78 R CA -0.204 55.760 56.100 -0.227 0.000 1.014 78 R CB 1.336 31.294 30.300 -0.570 0.000 1.007 78 R HN -0.030 nan 8.270 nan 0.000 0.466 79 K N 3.452 123.794 120.400 -0.096 0.000 2.267 79 K HA 0.233 4.585 4.320 0.053 0.000 0.282 79 K C -0.545 176.035 176.600 -0.034 0.000 1.078 79 K CA -0.477 55.780 56.287 -0.050 0.000 0.903 79 K CB 0.741 33.242 32.500 0.003 0.000 1.111 79 K HN 0.460 nan 8.250 nan 0.000 0.475 80 V N 0.644 120.511 119.914 -0.078 0.000 3.074 80 V HA 0.614 4.766 4.120 0.053 0.000 0.314 80 V C -1.173 174.871 176.094 -0.083 0.000 1.117 80 V CA -1.118 61.156 62.300 -0.044 0.000 1.014 80 V CB 1.941 33.675 31.823 -0.149 0.000 1.057 80 V HN 0.521 nan 8.190 nan 0.000 0.438 81 K N 1.824 122.186 120.400 -0.064 0.000 2.213 81 K HA 0.675 5.027 4.320 0.053 0.000 0.270 81 K C -0.702 175.748 176.600 -0.250 0.000 1.002 81 K CA -0.121 56.076 56.287 -0.149 0.000 0.868 81 K CB 1.702 34.163 32.500 -0.066 0.000 1.093 81 K HN 0.827 nan 8.250 nan 0.000 0.454 82 S N 2.182 117.564 115.700 -0.530 0.000 2.513 82 S HA 0.613 5.115 4.470 0.053 0.000 0.299 82 S C -0.974 173.305 174.600 -0.535 0.000 1.087 82 S CA -0.739 57.068 58.200 -0.656 0.000 1.012 82 S CB 1.214 63.729 63.200 -1.142 0.000 1.044 82 S HN 0.555 nan 8.310 nan 0.000 0.485 83 I N 3.670 124.095 120.570 -0.242 0.000 2.534 83 I HA 0.583 4.785 4.170 0.053 0.000 0.288 83 I C -1.666 174.413 176.117 -0.063 0.000 1.077 83 I CA -0.502 60.760 61.300 -0.064 0.000 1.051 83 I CB 0.978 38.959 38.000 -0.031 0.000 1.234 83 I HN 0.604 nan 8.210 nan 0.000 0.425 84 I N 7.060 127.610 120.570 -0.034 0.000 2.406 84 I HA 0.521 4.723 4.170 0.053 0.000 0.290 84 I C -0.231 175.871 176.117 -0.025 0.000 0.999 84 I CA -0.416 60.805 61.300 -0.131 0.000 1.124 84 I CB 2.040 39.759 38.000 -0.468 0.000 1.289 84 I HN 0.655 nan 8.210 nan 0.000 0.441 85 T N 3.134 117.670 114.554 -0.031 0.000 2.907 85 T HA 0.658 5.040 4.350 0.053 0.000 0.290 85 T C -0.891 173.804 174.700 -0.009 0.000 1.066 85 T CA -0.843 61.259 62.100 0.004 0.000 1.012 85 T CB 2.209 71.081 68.868 0.006 0.000 1.184 85 T HN 0.286 nan 8.240 nan 0.000 0.522 86 L N 1.903 123.135 121.223 0.015 0.000 2.280 86 L HA 0.705 5.077 4.340 0.053 0.000 0.287 86 L C -1.248 175.641 176.870 0.031 0.000 1.023 86 L CA 0.091 54.945 54.840 0.024 0.000 0.819 86 L CB 0.880 42.969 42.059 0.050 0.000 1.212 86 L HN 0.879 nan 8.230 nan 0.000 0.420 87 D N 3.860 124.279 120.400 0.032 0.000 2.365 87 D HA 0.431 5.103 4.640 0.053 0.000 0.235 87 D C 0.517 176.838 176.300 0.035 0.000 1.368 87 D CA 0.382 54.398 54.000 0.027 0.000 1.001 87 D CB 1.098 41.905 40.800 0.013 0.000 1.364 87 D HN 0.788 nan 8.370 nan 0.000 0.577 88 G N 2.346 111.169 108.800 0.038 0.000 2.221 88 G HA2 0.019 4.011 3.960 0.053 0.000 0.265 88 G HA3 0.019 4.011 3.960 0.053 0.000 0.265 88 G C 1.150 176.085 174.900 0.057 0.000 1.041 88 G CA 0.855 45.978 45.100 0.039 0.000 0.807 88 G HN 1.699 nan 8.290 nan 0.000 0.502 89 G N -2.159 106.688 108.800 0.079 0.000 2.184 89 G HA2 0.174 4.166 3.960 0.053 0.000 0.264 89 G HA3 0.174 4.166 3.960 0.053 0.000 0.264 89 G C 0.720 175.754 174.900 0.224 0.000 0.975 89 G CA 1.357 46.530 45.100 0.121 0.000 0.642 89 G HN 2.371 nan 8.290 nan 0.000 0.536 90 A N -0.220 122.702 122.820 0.171 0.000 2.325 90 A HA 0.824 5.175 4.320 0.053 0.000 0.333 90 A C 0.194 177.784 177.584 0.011 0.000 1.155 90 A CA -0.644 51.508 52.037 0.192 0.000 0.814 90 A CB 0.972 20.030 19.000 0.097 0.000 1.206 90 A HN 0.725 nan 8.150 nan 0.000 0.482 91 L N 2.161 123.245 121.223 -0.231 0.000 2.315 91 L HA 0.301 4.673 4.340 0.053 0.000 0.283 91 L C -0.744 176.022 176.870 -0.173 0.000 1.089 91 L CA -0.315 54.341 54.840 -0.306 0.000 0.833 91 L CB 0.844 42.560 42.059 -0.571 0.000 1.170 91 L HN 0.408 nan 8.230 nan 0.000 0.442 92 V N 4.299 124.146 119.914 -0.112 0.000 2.347 92 V HA 0.272 4.424 4.120 0.053 0.000 0.280 92 V C -0.028 176.008 176.094 -0.096 0.000 1.021 92 V CA -0.544 61.708 62.300 -0.080 0.000 0.847 92 V CB 1.482 33.280 31.823 -0.041 0.000 0.990 92 V HN 0.738 nan 8.190 nan 0.000 0.444 93 Q N 4.053 123.792 119.800 -0.102 0.000 2.307 93 Q HA 0.648 5.020 4.340 0.053 0.000 0.262 93 Q C -1.600 174.361 176.000 -0.064 0.000 0.961 93 Q CA -0.476 55.260 55.803 -0.113 0.000 0.882 93 Q CB 2.061 30.715 28.738 -0.139 0.000 1.264 93 Q HN 0.586 nan 8.270 nan 0.000 0.446 94 V N 4.551 124.427 119.914 -0.062 0.000 2.417 94 V HA 0.319 4.471 4.120 0.053 0.000 0.291 94 V C -0.517 175.553 176.094 -0.039 0.000 1.024 94 V CA -0.616 61.671 62.300 -0.022 0.000 0.861 94 V CB 1.576 33.391 31.823 -0.013 0.000 0.985 94 V HN 0.822 nan 8.190 nan 0.000 0.436 95 Q N 3.967 123.782 119.800 0.026 0.000 2.322 95 Q HA 0.551 4.923 4.340 0.053 0.000 0.265 95 Q C -0.941 175.200 176.000 0.236 0.000 0.985 95 Q CA -0.576 55.250 55.803 0.039 0.000 0.849 95 Q CB 2.486 31.214 28.738 -0.018 0.000 1.274 95 Q HN 0.602 nan 8.270 nan 0.000 0.449 96 K N 2.619 123.143 120.400 0.207 0.000 2.324 96 K HA 0.622 4.974 4.320 0.053 0.000 0.253 96 K C -1.497 175.335 176.600 0.386 0.000 0.932 96 K CA -0.647 55.796 56.287 0.260 0.000 0.799 96 K CB 1.600 34.146 32.500 0.077 0.000 1.154 96 K HN 0.615 nan 8.250 nan 0.000 0.425 97 W N 1.531 122.802 121.300 -0.047 0.000 3.953 97 W HA 0.272 4.962 4.660 0.050 0.000 0.286 97 W C -1.455 175.044 176.519 -0.033 0.000 1.256 97 W CA -0.776 56.545 57.345 -0.041 0.000 1.244 97 W CB 0.601 30.037 29.460 -0.040 0.000 1.262 97 W HN 0.566 nan 8.180 nan 0.000 0.522 98 D N 3.033 123.365 120.400 -0.113 0.000 2.772 98 D HA -0.117 4.555 4.640 0.053 0.000 0.233 98 D C 1.443 177.576 176.300 -0.278 0.000 1.143 98 D CA 2.770 56.651 54.000 -0.198 0.000 0.700 98 D CB -1.352 39.318 40.800 -0.217 0.000 1.076 98 D HN 1.832 nan 8.370 nan 0.000 0.430 99 G N -1.044 107.623 108.800 -0.222 0.000 2.184 99 G HA2 -0.385 3.606 3.960 0.053 0.000 0.264 99 G HA3 -0.385 3.606 3.960 0.053 0.000 0.264 99 G C 0.433 175.162 174.900 -0.285 0.000 0.975 99 G CA 1.039 46.017 45.100 -0.203 0.000 0.642 99 G HN 0.560 nan 8.290 nan 0.000 0.536 100 K N -0.027 120.073 120.400 -0.500 0.000 2.210 100 K HA 0.784 5.136 4.320 0.053 0.000 0.236 100 K C 0.143 176.465 176.600 -0.464 0.000 1.016 100 K CA -0.013 55.905 56.287 -0.614 0.000 0.913 100 K CB 1.805 33.624 32.500 -1.136 0.000 1.141 100 K HN 0.640 nan 8.250 nan 0.000 0.462 101 S N -0.853 114.674 115.700 -0.287 0.000 2.565 101 S HA 0.456 4.958 4.470 0.053 0.000 0.269 101 S C -1.041 173.680 174.600 0.201 0.000 1.153 101 S CA -0.807 57.421 58.200 0.046 0.000 0.835 101 S CB 1.998 65.217 63.200 0.033 0.000 1.122 101 S HN 0.598 nan 8.310 nan 0.000 0.462 102 T N 0.421 115.174 114.554 0.331 0.000 2.883 102 T HA 0.736 5.118 4.350 0.053 0.000 0.301 102 T C -1.438 173.369 174.700 0.179 0.000 1.158 102 T CA -0.244 62.025 62.100 0.281 0.000 1.007 102 T CB 1.955 71.058 68.868 0.391 0.000 1.186 102 T HN 0.783 nan 8.240 nan 0.000 0.499 103 T N 3.449 118.086 114.554 0.139 0.000 2.824 103 T HA 0.619 5.001 4.350 0.053 0.000 0.282 103 T C -0.568 174.149 174.700 0.029 0.000 0.993 103 T CA -0.422 61.716 62.100 0.062 0.000 0.967 103 T CB 0.529 69.420 68.868 0.039 0.000 0.960 103 T HN 0.495 nan 8.240 nan 0.000 0.441 104 I N 3.224 123.790 120.570 -0.007 0.000 2.437 104 I HA 0.366 4.568 4.170 0.053 0.000 0.279 104 I C 0.131 176.211 176.117 -0.062 0.000 1.028 104 I CA -0.668 60.606 61.300 -0.043 0.000 1.142 104 I CB 1.171 39.149 38.000 -0.037 0.000 1.266 104 I HN 0.268 nan 8.210 nan 0.000 0.461 105 K N 6.935 127.301 120.400 -0.057 0.000 2.248 105 K HA 0.484 4.836 4.320 0.053 0.000 0.281 105 K C -0.536 176.033 176.600 -0.053 0.000 1.054 105 K CA -0.578 55.678 56.287 -0.050 0.000 0.903 105 K CB 0.824 33.307 32.500 -0.027 0.000 1.077 105 K HN 0.519 nan 8.250 nan 0.000 0.474 106 R N 4.082 124.542 120.500 -0.067 0.000 2.310 106 R HA 0.245 4.617 4.340 0.053 0.000 0.324 106 R C -0.873 175.513 176.300 0.142 0.000 0.955 106 R CA -0.728 55.350 56.100 -0.036 0.000 0.830 106 R CB 1.449 31.658 30.300 -0.152 0.000 1.154 106 R HN 0.623 nan 8.270 nan 0.000 0.458 107 K N 1.384 121.880 120.400 0.161 0.000 2.482 107 K HA 0.536 4.888 4.320 0.053 0.000 0.257 107 K C -0.649 175.953 176.600 0.004 0.000 0.969 107 K CA -1.257 55.139 56.287 0.181 0.000 0.842 107 K CB 1.811 34.359 32.500 0.079 0.000 1.359 107 K HN 0.101 nan 8.250 nan 0.000 0.441 108 R N 1.121 121.546 120.500 -0.125 0.000 2.404 108 R HA 0.295 4.667 4.340 0.053 0.000 0.291 108 R C -1.182 175.063 176.300 -0.092 0.000 1.025 108 R CA -0.564 55.416 56.100 -0.200 0.000 0.991 108 R CB 0.716 30.830 30.300 -0.311 0.000 1.053 108 R HN 0.975 nan 8.270 nan 0.000 0.479 109 D N 0.651 121.012 120.400 -0.064 0.000 2.351 109 D HA 0.321 4.993 4.640 0.053 0.000 0.235 109 D C 0.494 176.788 176.300 -0.009 0.000 1.331 109 D CA 0.577 54.560 54.000 -0.029 0.000 0.959 109 D CB 0.406 41.194 40.800 -0.020 0.000 1.432 109 D HN 0.691 nan 8.370 nan 0.000 0.544 110 G N 3.770 112.567 108.800 -0.006 0.000 2.583 110 G HA2 -0.356 3.636 3.960 0.053 0.000 0.292 110 G HA3 -0.356 3.636 3.960 0.053 0.000 0.292 110 G C 0.617 175.537 174.900 0.034 0.000 1.203 110 G CA 0.487 45.594 45.100 0.011 0.000 0.987 110 G HN 0.647 nan 8.290 nan 0.000 0.554 111 D N 1.077 121.511 120.400 0.057 0.000 2.323 111 D HA 0.274 4.946 4.640 0.053 0.000 0.239 111 D C 0.572 176.987 176.300 0.191 0.000 1.129 111 D CA 0.524 54.591 54.000 0.112 0.000 0.865 111 D CB 0.219 41.070 40.800 0.085 0.000 0.913 111 D HN 0.366 nan 8.370 nan 0.000 0.517 112 K N 0.549 121.018 120.400 0.116 0.000 2.259 112 K HA 0.399 4.751 4.320 0.053 0.000 0.252 112 K C -0.756 175.802 176.600 -0.070 0.000 0.936 112 K CA -0.925 55.420 56.287 0.097 0.000 0.810 112 K CB 2.666 35.196 32.500 0.051 0.000 1.143 112 K HN 0.116 nan 8.250 nan 0.000 0.427 113 L N 2.755 123.838 121.223 -0.233 0.000 2.260 113 L HA 0.250 4.622 4.340 0.053 0.000 0.289 113 L C -0.883 175.922 176.870 -0.107 0.000 1.057 113 L CA -0.691 53.898 54.840 -0.418 0.000 0.811 113 L CB 0.818 42.252 42.059 -1.042 0.000 1.184 113 L HN 0.204 nan 8.230 nan 0.000 0.429 114 V N 6.260 126.133 119.914 -0.067 0.000 2.328 114 V HA 0.259 4.411 4.120 0.053 0.000 0.278 114 V C -0.074 176.015 176.094 -0.008 0.000 1.021 114 V CA -0.578 61.716 62.300 -0.009 0.000 0.838 114 V CB 1.506 33.320 31.823 -0.016 0.000 0.999 114 V HN 0.439 nan 8.190 nan 0.000 0.447 115 V N 5.674 125.599 119.914 0.019 0.000 2.364 115 V HA 0.408 4.559 4.120 0.053 0.000 0.272 115 V C 0.205 176.274 176.094 -0.041 0.000 1.036 115 V CA -0.502 61.789 62.300 -0.015 0.000 0.880 115 V CB 1.331 33.160 31.823 0.010 0.000 0.991 115 V HN 1.015 nan 8.190 nan 0.000 0.460 116 E N 4.456 124.621 120.200 -0.060 0.000 2.176 116 E HA 0.525 4.907 4.350 0.053 0.000 0.267 116 E C -1.342 175.181 176.600 -0.127 0.000 0.893 116 E CA -0.638 55.712 56.400 -0.084 0.000 0.761 116 E CB 1.611 31.281 29.700 -0.050 0.000 1.133 116 E HN 0.593 nan 8.360 nan 0.000 0.409 117 C N 3.634 122.788 119.300 -0.243 0.000 2.322 117 C HA 0.668 5.159 4.460 0.053 0.000 0.324 117 C C -0.225 174.594 174.990 -0.284 0.000 1.284 117 C CA -0.695 58.086 59.018 -0.396 0.000 1.606 117 C CB 0.314 27.460 27.740 -0.991 0.000 2.251 117 C HN 0.601 nan 8.230 nan 0.000 0.502 118 V N 4.053 123.961 119.914 -0.009 0.000 2.656 118 V HA 0.699 4.851 4.120 0.053 0.000 0.307 118 V C -0.373 175.884 176.094 0.271 0.000 1.051 118 V CA -0.433 61.944 62.300 0.130 0.000 0.893 118 V CB 1.763 33.626 31.823 0.067 0.000 0.999 118 V HN 0.914 nan 8.190 nan 0.000 0.426 119 M N 6.166 125.930 119.600 0.273 0.000 2.134 119 M HA 0.412 4.924 4.480 0.053 0.000 0.249 119 M C -0.060 176.304 176.300 0.106 0.000 0.955 119 M CA -0.508 54.914 55.300 0.202 0.000 1.037 119 M CB 0.979 33.692 32.600 0.189 0.000 2.110 119 M HN 0.700 nan 8.290 nan 0.000 0.449 120 K N 2.757 123.197 120.400 0.066 0.000 3.602 120 K HA -0.233 4.119 4.320 0.053 0.000 0.274 120 K C 0.490 177.113 176.600 0.038 0.000 0.864 120 K CA 1.381 57.688 56.287 0.033 0.000 0.682 120 K CB -2.755 29.747 32.500 0.004 0.000 1.576 120 K HN 1.684 nan 8.250 nan 0.000 0.447 121 G N -1.467 107.364 108.800 0.051 0.000 2.194 121 G HA2 -0.251 3.741 3.960 0.053 0.000 0.236 121 G HA3 -0.251 3.741 3.960 0.053 0.000 0.236 121 G C 0.021 174.956 174.900 0.058 0.000 0.987 121 G CA -0.122 45.005 45.100 0.044 0.000 0.635 121 G HN 0.524 nan 8.290 nan 0.000 0.520 122 V N 2.856 122.823 119.914 0.088 0.000 2.333 122 V HA 0.632 4.784 4.120 0.053 0.000 0.274 122 V C 0.678 176.869 176.094 0.162 0.000 1.028 122 V CA 0.307 62.675 62.300 0.114 0.000 0.851 122 V CB 1.072 32.966 31.823 0.118 0.000 1.000 122 V HN 0.740 nan 8.190 nan 0.000 0.456 123 T N 1.577 116.192 114.554 0.103 0.000 2.823 123 T HA 0.675 5.057 4.350 0.053 0.000 0.279 123 T C -0.231 174.498 174.700 0.048 0.000 0.998 123 T CA -0.592 61.544 62.100 0.059 0.000 0.994 123 T CB 1.752 70.635 68.868 0.025 0.000 0.960 123 T HN 0.593 nan 8.240 nan 0.000 0.448 124 S N 1.810 117.497 115.700 -0.022 0.000 2.568 124 S HA 0.750 5.252 4.470 0.053 0.000 0.302 124 S C -0.763 173.805 174.600 -0.052 0.000 1.082 124 S CA -0.552 57.653 58.200 0.008 0.000 1.009 124 S CB 1.502 64.770 63.200 0.115 0.000 1.069 124 S HN 0.888 nan 8.310 nan 0.000 0.500 125 T N 4.268 118.803 114.554 -0.031 0.000 2.879 125 T HA 0.569 4.951 4.350 0.053 0.000 0.290 125 T C -1.145 173.503 174.700 -0.088 0.000 0.993 125 T CA -0.806 61.261 62.100 -0.055 0.000 0.975 125 T CB 0.976 69.822 68.868 -0.037 0.000 0.981 125 T HN 0.588 nan 8.240 nan 0.000 0.439 126 R N 2.329 122.769 120.500 -0.100 0.000 2.476 126 R HA 0.607 4.979 4.340 0.053 0.000 0.305 126 R C -1.196 175.035 176.300 -0.114 0.000 0.965 126 R CA -0.727 55.270 56.100 -0.172 0.000 0.867 126 R CB 1.979 32.160 30.300 -0.198 0.000 1.176 126 R HN 0.374 nan 8.270 nan 0.000 0.447 127 V N 4.266 124.058 119.914 -0.203 0.000 2.427 127 V HA 0.416 4.568 4.120 0.053 0.000 0.286 127 V C -0.734 175.216 176.094 -0.239 0.000 1.034 127 V CA -0.586 61.649 62.300 -0.107 0.000 0.893 127 V CB 0.870 32.652 31.823 -0.069 0.000 0.982 127 V HN 0.539 nan 8.190 nan 0.000 0.452 128 Y N 2.393 122.685 120.300 -0.013 0.000 2.562 128 Y HA 0.657 5.241 4.550 0.057 0.000 0.343 128 Y C 0.333 176.364 175.900 0.218 0.000 1.025 128 Y CA -0.971 57.184 58.100 0.093 0.000 1.082 128 Y CB 1.789 40.312 38.460 0.106 0.000 1.264 128 Y HN 0.758 nan 8.280 nan 0.000 0.478 129 E N 0.704 121.190 120.200 0.477 0.000 2.410 129 E HA 0.537 4.919 4.350 0.053 0.000 0.269 129 E C -1.219 175.604 176.600 0.372 0.000 0.937 129 E CA -1.279 55.391 56.400 0.449 0.000 0.793 129 E CB 1.432 31.252 29.700 0.201 0.000 1.314 129 E HN 0.529 nan 8.360 nan 0.000 0.447 130 R N 0.888 121.416 120.500 0.048 0.000 2.404 130 R HA 0.269 4.640 4.340 0.053 0.000 0.315 130 R C 0.124 176.333 176.300 -0.152 0.000 1.032 130 R CA 0.211 56.109 56.100 -0.335 0.000 0.992 130 R CB 0.640 30.699 30.300 -0.402 0.000 0.959 130 R HN 0.575 nan 8.270 nan 0.000 0.428 131 A N 0.000 122.732 122.820 -0.147 0.000 2.254 131 A HA 0.000 4.352 4.320 0.053 0.000 0.244 131 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 131 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486