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 2uxd_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 2.736 123.953 121.223 -0.011 0.000 2.483 2 L HA 0.119 4.459 4.340 -0.000 0.000 0.276 2 L C 1.332 178.194 176.870 -0.013 0.000 1.213 2 L CA 0.422 55.253 54.840 -0.015 0.000 0.843 2 L CB 1.090 43.135 42.059 -0.023 0.000 1.107 2 L HN 0.894 nan 8.230 nan 0.000 0.487 3 T N -0.332 114.213 114.554 -0.014 0.000 3.051 3 T HA -0.024 4.326 4.350 -0.000 0.000 0.255 3 T C -0.061 174.633 174.700 -0.011 0.000 1.085 3 T CA 0.546 62.639 62.100 -0.011 0.000 1.109 3 T CB -0.008 68.852 68.868 -0.012 0.000 0.921 3 T HN 0.672 nan 8.240 nan 0.000 0.488 4 D N -0.238 120.151 120.400 -0.018 0.000 2.312 4 D HA 0.322 4.962 4.640 -0.000 0.000 0.229 4 D C -2.269 174.010 176.300 -0.035 0.000 1.337 4 D CA -1.267 52.722 54.000 -0.018 0.000 0.964 4 D CB 1.404 42.192 40.800 -0.020 0.000 1.456 4 D HN -0.115 nan 8.370 nan 0.000 0.547 5 P HA -0.189 nan 4.420 nan 0.000 0.214 5 P C 1.763 179.001 177.300 -0.103 0.000 1.172 5 P CA 0.808 63.870 63.100 -0.063 0.000 0.925 5 P CB 0.166 31.837 31.700 -0.047 0.000 0.793 6 I N -0.837 119.660 120.570 -0.122 0.000 2.185 6 I HA -0.283 3.887 4.170 -0.000 0.000 0.246 6 I C 2.156 178.182 176.117 -0.152 0.000 1.088 6 I CA 2.161 63.344 61.300 -0.195 0.000 1.347 6 I CB -1.915 35.968 38.000 -0.195 0.000 1.041 6 I HN -0.057 nan 8.210 nan 0.000 0.415 7 A N 0.210 122.968 122.820 -0.104 0.000 1.929 7 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 7 A C 2.101 179.627 177.584 -0.097 0.000 1.176 7 A CA 1.736 53.715 52.037 -0.096 0.000 0.628 7 A CB -0.649 18.308 19.000 -0.071 0.000 0.816 7 A HN 0.417 nan 8.150 nan 0.000 0.444 8 D N -0.488 119.861 120.400 -0.085 0.000 2.088 8 D HA -0.237 4.403 4.640 -0.000 0.000 0.191 8 D C 1.976 178.220 176.300 -0.093 0.000 0.992 8 D CA 1.979 55.933 54.000 -0.077 0.000 0.831 8 D CB -0.301 40.462 40.800 -0.063 0.000 0.973 8 D HN 0.370 nan 8.370 nan 0.000 0.447 9 M N -0.113 119.420 119.600 -0.111 0.000 2.163 9 M HA -0.249 4.231 4.480 -0.000 0.000 0.258 9 M C 2.265 178.485 176.300 -0.134 0.000 1.071 9 M CA 1.685 56.909 55.300 -0.125 0.000 1.093 9 M CB -0.424 32.078 32.600 -0.165 0.000 1.285 9 M HN 0.164 nan 8.290 nan 0.000 0.420 10 L N -0.503 120.628 121.223 -0.153 0.000 2.211 10 L HA -0.285 4.055 4.340 -0.000 0.000 0.216 10 L C 2.173 178.950 176.870 -0.155 0.000 1.092 10 L CA 1.774 56.515 54.840 -0.164 0.000 0.767 10 L CB -0.963 40.994 42.059 -0.170 0.000 0.894 10 L HN 0.498 nan 8.230 nan 0.000 0.437 11 T N -1.475 113.002 114.554 -0.128 0.000 2.901 11 T HA -0.030 4.320 4.350 -0.000 0.000 0.252 11 T C 1.917 176.556 174.700 -0.102 0.000 1.035 11 T CA 0.391 62.421 62.100 -0.117 0.000 1.142 11 T CB -0.011 68.799 68.868 -0.096 0.000 0.869 11 T HN 0.274 nan 8.240 nan 0.000 0.442 12 R N 0.798 121.246 120.500 -0.086 0.000 2.133 12 R HA -0.083 4.257 4.340 -0.000 0.000 0.247 12 R C 2.249 178.503 176.300 -0.078 0.000 1.151 12 R CA 1.312 57.371 56.100 -0.068 0.000 0.971 12 R CB -0.678 29.590 30.300 -0.053 0.000 0.866 12 R HN 0.418 nan 8.270 nan 0.000 0.447 13 I N -0.060 120.450 120.570 -0.100 0.000 2.233 13 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 13 I C 2.826 178.867 176.117 -0.128 0.000 1.093 13 I CA 0.916 62.149 61.300 -0.112 0.000 1.380 13 I CB -0.270 37.649 38.000 -0.134 0.000 1.067 13 I HN 0.137 nan 8.210 nan 0.000 0.413 14 R N 1.006 121.418 120.500 -0.147 0.000 2.083 14 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 14 R C 2.102 178.323 176.300 -0.131 0.000 1.137 14 R CA 1.750 57.753 56.100 -0.162 0.000 0.951 14 R CB -0.135 30.060 30.300 -0.176 0.000 0.851 14 R HN 0.369 nan 8.270 nan 0.000 0.434 15 N N 0.332 118.969 118.700 -0.106 0.000 2.188 15 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 15 N C 1.516 176.981 175.510 -0.075 0.000 1.018 15 N CA 1.435 54.434 53.050 -0.085 0.000 0.858 15 N CB -0.331 38.116 38.487 -0.067 0.000 0.989 15 N HN 0.266 nan 8.380 nan 0.000 0.426 16 A N 0.599 123.381 122.820 -0.063 0.000 1.898 16 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 16 A C 2.342 179.918 177.584 -0.014 0.000 1.181 16 A CA 2.162 54.182 52.037 -0.029 0.000 0.620 16 A CB -1.228 17.763 19.000 -0.016 0.000 0.819 16 A HN 0.488 nan 8.150 nan 0.000 0.442 17 T N -2.644 111.881 114.554 -0.048 0.000 2.881 17 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 17 T C 1.864 176.451 174.700 -0.188 0.000 1.068 17 T CA 1.545 63.628 62.100 -0.027 0.000 1.131 17 T CB -0.271 68.513 68.868 -0.141 0.000 0.871 17 T HN 0.282 nan 8.240 nan 0.000 0.479 18 R N 1.099 121.469 120.500 -0.217 0.000 2.148 18 R HA 0.151 4.491 4.340 -0.000 0.000 0.223 18 R C 2.376 178.469 176.300 -0.345 0.000 1.088 18 R CA 0.968 56.886 56.100 -0.303 0.000 0.985 18 R CB -0.585 29.613 30.300 -0.171 0.000 0.880 18 R HN 0.608 nan 8.270 nan 0.000 0.451 19 V N -3.826 115.969 119.914 -0.199 0.000 3.647 19 V HA 0.189 4.309 4.120 -0.000 0.000 0.279 19 V C -0.436 175.673 176.094 0.025 0.000 1.314 19 V CA -0.432 61.828 62.300 -0.065 0.000 1.125 19 V CB -0.842 30.976 31.823 -0.010 0.000 0.907 19 V HN 0.390 nan 8.190 nan 0.000 0.434 20 Y N -0.618 119.670 120.300 -0.019 0.000 3.568 20 Y HA -0.202 4.348 4.550 -0.000 0.000 0.220 20 Y C 0.916 176.725 175.900 -0.151 0.000 1.319 20 Y CA 0.656 58.614 58.100 -0.236 0.000 1.629 20 Y CB -2.241 35.978 38.460 -0.401 0.000 1.515 20 Y HN 0.448 nan 8.280 nan 0.000 0.613 21 K N 0.501 120.994 120.400 0.154 0.000 2.219 21 K HA 0.059 4.378 4.320 -0.000 0.000 0.258 21 K C 1.362 178.104 176.600 0.237 0.000 1.008 21 K CA 0.045 56.417 56.287 0.142 0.000 0.928 21 K CB 0.720 33.277 32.500 0.095 0.000 0.983 21 K HN 0.467 nan 8.250 nan 0.000 0.484 22 E N 0.415 120.720 120.200 0.176 0.000 2.072 22 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 22 E C -0.003 176.744 176.600 0.245 0.000 0.982 22 E CA 0.900 57.436 56.400 0.227 0.000 0.803 22 E CB 0.390 30.195 29.700 0.174 0.000 0.755 22 E HN 0.614 nan 8.360 nan 0.000 0.453 23 S N -2.221 113.564 115.700 0.142 0.000 2.727 23 S HA 0.515 4.985 4.470 -0.000 0.000 0.278 23 S C -0.594 173.989 174.600 -0.029 0.000 1.186 23 S CA -0.591 57.622 58.200 0.022 0.000 0.836 23 S CB 2.036 65.154 63.200 -0.137 0.000 1.186 23 S HN 0.024 nan 8.310 nan 0.000 0.499 24 T N -0.009 114.486 114.554 -0.100 0.000 2.886 24 T HA 0.569 4.919 4.350 -0.000 0.000 0.330 24 T C -2.573 172.081 174.700 -0.076 0.000 1.488 24 T CA -0.532 61.527 62.100 -0.068 0.000 1.054 24 T CB 1.349 70.192 68.868 -0.043 0.000 1.348 24 T HN 0.746 nan 8.240 nan 0.000 0.489 25 D N 1.259 121.641 120.400 -0.029 0.000 2.228 25 D HA 0.641 5.281 4.640 -0.000 0.000 0.247 25 D C -0.331 176.039 176.300 0.117 0.000 0.995 25 D CA -0.504 53.524 54.000 0.046 0.000 0.903 25 D CB 1.951 42.778 40.800 0.046 0.000 1.205 25 D HN 0.573 nan 8.370 nan 0.000 0.459 26 V N -1.721 118.284 119.914 0.152 0.000 2.808 26 V HA 0.609 4.729 4.120 -0.000 0.000 0.308 26 V C -3.030 173.026 176.094 -0.063 0.000 1.099 26 V CA -2.637 59.700 62.300 0.062 0.000 0.920 26 V CB 2.248 34.043 31.823 -0.046 0.000 1.014 26 V HN 0.275 nan 8.190 nan 0.000 0.425 27 P HA 0.199 nan 4.420 nan 0.000 0.261 27 P C 0.102 177.180 177.300 -0.370 0.000 1.183 27 P CA 0.839 63.519 63.100 -0.700 0.000 0.761 27 P CB 0.401 31.816 31.700 -0.475 0.000 0.785 28 A N 3.469 126.080 122.820 -0.349 0.000 2.477 28 A HA 0.419 4.739 4.320 -0.000 0.000 0.246 28 A C 0.505 178.017 177.584 -0.120 0.000 1.078 28 A CA 0.529 52.469 52.037 -0.161 0.000 0.770 28 A CB -0.178 18.770 19.000 -0.086 0.000 1.011 28 A HN 0.456 nan 8.150 nan 0.000 0.494 29 S N 1.405 117.058 115.700 -0.078 0.000 2.548 29 S HA 0.445 4.915 4.470 -0.000 0.000 0.276 29 S C 0.957 175.564 174.600 0.012 0.000 1.129 29 S CA -0.859 57.323 58.200 -0.030 0.000 0.931 29 S CB 0.976 64.158 63.200 -0.030 0.000 1.068 29 S HN 0.653 nan 8.310 nan 0.000 0.480 30 R N 1.854 122.385 120.500 0.051 0.000 2.117 30 R HA -0.081 4.259 4.340 -0.000 0.000 0.243 30 R C 1.618 178.001 176.300 0.138 0.000 1.143 30 R CA 1.495 57.641 56.100 0.076 0.000 0.968 30 R CB -1.039 29.302 30.300 0.069 0.000 0.863 30 R HN 0.743 nan 8.270 nan 0.000 0.444 31 F N 2.131 122.060 119.950 -0.035 0.000 2.206 31 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 31 F C 1.836 177.599 175.800 -0.062 0.000 1.090 31 F CA 1.016 58.993 58.000 -0.038 0.000 1.323 31 F CB -0.171 38.810 39.000 -0.032 0.000 1.028 31 F HN -0.145 nan 8.300 nan 0.000 0.492 32 K N 0.256 120.551 120.400 -0.174 0.000 2.057 32 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 32 K C 2.076 178.517 176.600 -0.264 0.000 1.049 32 K CA 1.662 57.752 56.287 -0.329 0.000 0.931 32 K CB -0.399 31.957 32.500 -0.240 0.000 0.714 32 K HN 0.333 nan 8.250 nan 0.000 0.440 33 E N 0.952 121.051 120.200 -0.167 0.000 2.070 33 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 33 E C 1.890 178.380 176.600 -0.182 0.000 1.004 33 E CA 1.308 57.587 56.400 -0.202 0.000 0.805 33 E CB 0.209 29.897 29.700 -0.021 0.000 0.744 33 E HN 0.180 nan 8.360 nan 0.000 0.451 34 E N 0.245 120.423 120.200 -0.037 0.000 2.077 34 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 34 E C 2.207 178.791 176.600 -0.026 0.000 0.989 34 E CA 0.944 57.359 56.400 0.025 0.000 0.800 34 E CB -0.208 29.578 29.700 0.144 0.000 0.746 34 E HN 0.472 nan 8.360 nan 0.000 0.452 35 I N 0.711 121.220 120.570 -0.101 0.000 2.315 35 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 35 I C 2.472 178.501 176.117 -0.146 0.000 1.117 35 I CA 0.654 61.879 61.300 -0.125 0.000 1.404 35 I CB -0.283 37.567 38.000 -0.249 0.000 1.071 35 I HN 0.030 nan 8.210 nan 0.000 0.419 36 L N 0.449 121.516 121.223 -0.261 0.000 2.042 36 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 36 L C 2.824 179.577 176.870 -0.195 0.000 1.076 36 L CA 1.357 55.994 54.840 -0.338 0.000 0.749 36 L CB -0.547 41.056 42.059 -0.760 0.000 0.893 36 L HN 0.233 nan 8.230 nan 0.000 0.432 37 R N 0.367 120.783 120.500 -0.140 0.000 2.097 37 R HA -0.236 4.104 4.340 -0.000 0.000 0.236 37 R C 2.267 178.607 176.300 0.066 0.000 1.135 37 R CA 2.054 58.186 56.100 0.054 0.000 0.934 37 R CB -0.294 30.055 30.300 0.082 0.000 0.846 37 R HN 0.152 nan 8.270 nan 0.000 0.431 38 I N 0.870 121.468 120.570 0.047 0.000 2.163 38 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 38 I C 2.241 178.422 176.117 0.106 0.000 1.085 38 I CA 0.937 62.281 61.300 0.073 0.000 1.347 38 I CB -0.661 37.383 38.000 0.073 0.000 1.044 38 I HN 0.229 nan 8.210 nan 0.000 0.408 39 L N 0.515 121.798 121.223 0.099 0.000 2.013 39 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 39 L C 2.531 179.509 176.870 0.182 0.000 1.073 39 L CA 2.267 57.217 54.840 0.183 0.000 0.753 39 L CB -1.426 40.676 42.059 0.071 0.000 0.890 39 L HN 0.304 nan 8.230 nan 0.000 0.432 40 A N -0.899 121.994 122.820 0.121 0.000 1.845 40 A HA -0.265 4.055 4.320 -0.000 0.000 0.215 40 A C 2.504 180.130 177.584 0.070 0.000 1.195 40 A CA 1.818 53.928 52.037 0.122 0.000 0.616 40 A CB -0.655 18.458 19.000 0.188 0.000 0.832 40 A HN 0.401 nan 8.150 nan 0.000 0.443 41 R N -0.548 119.994 120.500 0.071 0.000 2.103 41 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 41 R C 1.709 178.003 176.300 -0.010 0.000 1.142 41 R CA 1.771 57.893 56.100 0.038 0.000 0.960 41 R CB -0.186 30.145 30.300 0.051 0.000 0.858 41 R HN 0.435 nan 8.270 nan 0.000 0.439 42 E N -0.378 119.813 120.200 -0.015 0.000 2.478 42 E HA 0.002 4.352 4.350 -0.000 0.000 0.198 42 E C 0.258 176.636 176.600 -0.371 0.000 1.046 42 E CA 0.901 57.225 56.400 -0.128 0.000 0.870 42 E CB 0.169 29.860 29.700 -0.015 0.000 0.818 42 E HN 0.582 nan 8.360 nan 0.000 0.527 43 G N 0.918 109.571 108.800 -0.246 0.000 2.473 43 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.289 43 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.289 43 G C 0.080 174.716 174.900 -0.440 0.000 1.084 43 G CA 0.128 45.069 45.100 -0.266 0.000 1.215 43 G HN 0.233 nan 8.290 nan 0.000 0.527 44 F N -0.512 119.436 119.950 -0.003 0.000 2.856 44 F HA 0.356 4.882 4.527 -0.000 0.000 0.338 44 F C 1.224 176.985 175.800 -0.065 0.000 1.005 44 F CA 0.138 58.117 58.000 -0.035 0.000 1.155 44 F CB 0.616 39.594 39.000 -0.038 0.000 1.010 44 F HN 0.553 nan 8.300 nan 0.000 0.587 45 I N -3.001 117.648 120.570 0.131 0.000 2.571 45 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 45 I C 0.656 176.828 176.117 0.091 0.000 1.134 45 I CA -0.785 60.562 61.300 0.077 0.000 1.052 45 I CB 2.006 40.053 38.000 0.078 0.000 1.237 45 I HN -0.122 nan 8.210 nan 0.000 0.435 46 K N 3.916 124.363 120.400 0.079 0.000 2.108 46 K HA -0.108 4.212 4.320 -0.000 0.000 0.219 46 K C 0.927 177.598 176.600 0.117 0.000 1.054 46 K CA 2.432 58.769 56.287 0.085 0.000 0.945 46 K CB -0.239 32.314 32.500 0.087 0.000 0.728 46 K HN 0.998 nan 8.250 nan 0.000 0.462 47 G N -2.025 106.895 108.800 0.200 0.000 2.341 47 G HA2 0.419 4.379 3.960 -0.000 0.000 0.299 47 G HA3 0.419 4.379 3.960 -0.000 0.000 0.299 47 G C -2.009 173.117 174.900 0.376 0.000 1.274 47 G CA -0.394 44.849 45.100 0.238 0.000 0.853 47 G HN 0.260 nan 8.290 nan 0.000 0.493 48 Y N -0.956 119.452 120.300 0.181 0.000 2.677 48 Y HA 0.785 5.335 4.550 -0.000 0.000 0.334 48 Y C -1.248 174.730 175.900 0.130 0.000 1.196 48 Y CA -0.654 57.524 58.100 0.130 0.000 1.059 48 Y CB 1.436 39.918 38.460 0.037 0.000 1.315 48 Y HN 1.056 nan 8.280 nan 0.000 0.455 49 E N 1.061 121.241 120.200 -0.033 0.000 2.388 49 E HA 0.481 4.831 4.350 -0.000 0.000 0.282 49 E C -1.537 175.100 176.600 0.062 0.000 1.026 49 E CA -1.333 54.977 56.400 -0.150 0.000 0.820 49 E CB 1.412 31.063 29.700 -0.081 0.000 1.226 49 E HN 0.671 nan 8.360 nan 0.000 0.432 50 R N 0.137 120.674 120.500 0.062 0.000 2.919 50 R HA 0.492 4.832 4.340 -0.000 0.000 0.271 50 R C -0.445 175.904 176.300 0.082 0.000 0.995 50 R CA 0.243 56.400 56.100 0.095 0.000 1.158 50 R CB 0.304 30.647 30.300 0.072 0.000 1.071 50 R HN 0.421 nan 8.270 nan 0.000 0.476 51 V N 0.151 120.122 119.914 0.095 0.000 3.002 51 V HA 0.109 4.229 4.120 -0.000 0.000 0.259 51 V C -1.583 174.580 176.094 0.115 0.000 1.748 51 V CA -0.952 61.401 62.300 0.087 0.000 0.954 51 V CB 2.545 34.415 31.823 0.078 0.000 1.323 51 V HN 0.720 nan 8.190 nan 0.000 0.458 52 D N 1.204 121.656 120.400 0.087 0.000 2.228 52 D HA 0.833 5.473 4.640 -0.000 0.000 0.247 52 D C -0.955 175.377 176.300 0.053 0.000 0.995 52 D CA -0.151 53.911 54.000 0.104 0.000 0.903 52 D CB 2.285 43.128 40.800 0.073 0.000 1.205 52 D HN 0.330 nan 8.370 nan 0.000 0.459 53 V N 1.290 121.233 119.914 0.048 0.000 2.711 53 V HA 0.164 4.284 4.120 -0.000 0.000 0.304 53 V C -0.550 175.525 176.094 -0.031 0.000 1.097 53 V CA -0.883 61.365 62.300 -0.087 0.000 0.906 53 V CB 1.882 33.472 31.823 -0.388 0.000 1.015 53 V HN 0.632 nan 8.190 nan 0.000 0.427 54 D N 3.229 123.610 120.400 -0.032 0.000 3.039 54 D HA -0.172 4.468 4.640 -0.000 0.000 0.222 54 D C 1.254 177.571 176.300 0.028 0.000 1.179 54 D CA 2.482 56.479 54.000 -0.004 0.000 0.880 54 D CB -0.916 39.881 40.800 -0.006 0.000 1.115 54 D HN 1.690 nan 8.370 nan 0.000 0.416 55 G N -1.469 107.353 108.800 0.037 0.000 2.136 55 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.242 55 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.242 55 G C 0.089 175.035 174.900 0.077 0.000 0.989 55 G CA 0.409 45.538 45.100 0.048 0.000 0.682 55 G HN 0.323 nan 8.290 nan 0.000 0.522 56 K N 0.589 121.068 120.400 0.130 0.000 2.316 56 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 56 K C -2.393 174.369 176.600 0.270 0.000 0.934 56 K CA -2.430 53.966 56.287 0.181 0.000 0.802 56 K CB 2.491 35.134 32.500 0.239 0.000 1.171 56 K HN -0.020 nan 8.250 nan 0.000 0.426 57 P HA -0.009 nan 4.420 nan 0.000 0.260 57 P C -1.054 176.231 177.300 -0.025 0.000 1.207 57 P CA 0.300 63.446 63.100 0.077 0.000 0.780 57 P CB 0.168 31.867 31.700 -0.002 0.000 0.789 58 Y N 2.172 122.477 120.300 0.009 0.000 2.662 58 Y HA 0.520 5.070 4.550 -0.000 0.000 0.335 58 Y C 0.535 176.443 175.900 0.013 0.000 1.066 58 Y CA -1.057 57.043 58.100 -0.000 0.000 1.116 58 Y CB 1.723 40.175 38.460 -0.012 0.000 1.308 58 Y HN 0.112 nan 8.280 nan 0.000 0.502 59 L N 2.231 123.544 121.223 0.150 0.000 2.417 59 L HA 0.474 4.814 4.340 -0.000 0.000 0.259 59 L C -0.428 176.482 176.870 0.067 0.000 1.023 59 L CA -0.561 54.348 54.840 0.115 0.000 0.901 59 L CB 1.281 43.375 42.059 0.058 0.000 1.227 59 L HN 0.434 nan 8.230 nan 0.000 0.454 60 R N 2.156 122.666 120.500 0.017 0.000 2.399 60 R HA 0.262 4.602 4.340 -0.000 0.000 0.324 60 R C -0.822 175.330 176.300 -0.247 0.000 1.030 60 R CA -0.103 55.891 56.100 -0.177 0.000 0.984 60 R CB 0.512 30.638 30.300 -0.290 0.000 0.961 60 R HN 0.341 nan 8.270 nan 0.000 0.433 61 V N 7.017 126.803 119.914 -0.214 0.000 2.364 61 V HA 0.167 4.287 4.120 -0.000 0.000 0.272 61 V C -0.679 175.292 176.094 -0.205 0.000 1.036 61 V CA -0.543 61.689 62.300 -0.114 0.000 0.880 61 V CB 0.805 32.593 31.823 -0.058 0.000 0.991 61 V HN 0.610 nan 8.190 nan 0.000 0.460 62 Y N 5.327 125.679 120.300 0.086 0.000 2.404 62 Y HA 0.383 4.933 4.550 -0.000 0.000 0.344 62 Y C 0.294 176.216 175.900 0.036 0.000 0.995 62 Y CA -0.749 57.389 58.100 0.063 0.000 1.201 62 Y CB 0.610 39.106 38.460 0.059 0.000 1.151 62 Y HN 0.335 nan 8.280 nan 0.000 0.517 63 L N 4.489 125.801 121.223 0.148 0.000 2.399 63 L HA 0.444 4.784 4.340 -0.000 0.000 0.266 63 L C -0.101 176.735 176.870 -0.057 0.000 1.114 63 L CA -0.870 53.958 54.840 -0.020 0.000 0.804 63 L CB 1.071 43.067 42.059 -0.105 0.000 1.146 63 L HN 0.632 nan 8.230 nan 0.000 0.451 64 K N 1.069 121.292 120.400 -0.294 0.000 2.422 64 K HA 0.732 5.052 4.320 -0.000 0.000 0.251 64 K C -1.677 174.658 176.600 -0.440 0.000 0.933 64 K CA -0.855 55.325 56.287 -0.178 0.000 0.798 64 K CB 2.029 34.514 32.500 -0.026 0.000 1.238 64 K HN 0.234 nan 8.250 nan 0.000 0.428 65 Y N 0.034 120.384 120.300 0.083 0.000 2.665 65 Y HA 0.529 5.079 4.550 -0.000 0.000 0.336 65 Y C 1.019 176.960 175.900 0.068 0.000 1.085 65 Y CA -0.877 57.278 58.100 0.091 0.000 1.096 65 Y CB 1.034 39.590 38.460 0.161 0.000 1.301 65 Y HN 0.855 nan 8.280 nan 0.000 0.493 66 G N 0.692 109.638 108.800 0.244 0.000 2.447 66 G HA2 0.399 4.359 3.960 -0.000 0.000 0.269 66 G HA3 0.399 4.359 3.960 -0.000 0.000 0.269 66 G C -2.463 172.506 174.900 0.115 0.000 1.455 66 G CA -0.814 44.376 45.100 0.151 0.000 1.061 66 G HN 0.456 nan 8.290 nan 0.000 0.545 67 P HA 0.369 nan 4.420 nan 0.000 0.285 67 P C -0.520 176.786 177.300 0.009 0.000 1.280 67 P CA -0.900 62.222 63.100 0.038 0.000 0.862 67 P CB 1.841 33.562 31.700 0.034 0.000 1.153 68 R N 0.662 121.148 120.500 -0.022 0.000 2.811 68 R HA 0.131 4.471 4.340 -0.000 0.000 0.265 68 R C 0.696 176.980 176.300 -0.025 0.000 1.026 68 R CA 0.247 56.316 56.100 -0.052 0.000 1.142 68 R CB 0.385 30.650 30.300 -0.058 0.000 1.027 68 R HN 0.487 nan 8.270 nan 0.000 0.465 69 R N 0.512 120.993 120.500 -0.032 0.000 2.923 69 R HA 0.270 4.610 4.340 -0.000 0.000 0.252 69 R C -0.990 175.303 176.300 -0.011 0.000 1.130 69 R CA -0.737 55.358 56.100 -0.009 0.000 1.043 69 R CB 1.334 31.636 30.300 0.003 0.000 1.205 69 R HN 0.511 nan 8.270 nan 0.000 0.495 70 Q N 0.069 119.869 119.800 -0.000 0.000 2.345 70 Q HA 0.474 4.814 4.340 -0.000 0.000 0.268 70 Q C -0.167 175.835 176.000 0.003 0.000 1.054 70 Q CA -0.142 55.661 55.803 -0.001 0.000 0.835 70 Q CB 2.046 30.785 28.738 0.003 0.000 1.339 70 Q HN 0.938 nan 8.270 nan 0.000 0.447 71 G N 2.503 111.303 108.800 0.000 0.000 2.610 71 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.304 71 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.304 71 G C -2.546 172.354 174.900 0.001 0.000 1.309 71 G CA -0.947 44.155 45.100 0.003 0.000 0.906 71 G HN 0.529 nan 8.290 nan 0.000 0.521 72 P HA 0.403 nan 4.420 nan 0.000 0.268 72 P C -0.213 177.091 177.300 0.006 0.000 1.205 72 P CA 1.047 64.149 63.100 0.004 0.000 0.771 72 P CB 0.734 32.439 31.700 0.008 0.000 0.858 73 D N 2.372 122.773 120.400 0.001 0.000 4.693 73 D HA -0.093 4.547 4.640 -0.000 0.000 0.242 73 D C -1.798 174.494 176.300 -0.013 0.000 1.084 73 D CA 0.059 54.059 54.000 0.000 0.000 1.227 73 D CB -0.296 40.517 40.800 0.021 0.000 0.779 73 D HN 0.321 nan 8.370 nan 0.000 0.380 74 P HA 0.051 nan 4.420 nan 0.000 0.264 74 P C 0.302 177.529 177.300 -0.123 0.000 1.259 74 P CA -0.108 62.953 63.100 -0.065 0.000 0.841 74 P CB 0.398 32.056 31.700 -0.070 0.000 1.232 75 R N 1.567 121.972 120.500 -0.159 0.000 2.583 75 R HA 0.117 4.457 4.340 -0.000 0.000 0.274 75 R C -2.017 174.148 176.300 -0.225 0.000 0.998 75 R CA -1.168 54.716 56.100 -0.360 0.000 1.081 75 R CB -0.855 29.263 30.300 -0.304 0.000 0.940 75 R HN 0.170 nan 8.270 nan 0.000 0.413 76 P HA -0.122 nan 4.420 nan 0.000 0.269 76 P C -0.393 177.004 177.300 0.161 0.000 1.211 76 P CA 0.080 63.156 63.100 -0.040 0.000 0.781 76 P CB 0.504 32.187 31.700 -0.029 0.000 0.877 77 E N 1.318 121.616 120.200 0.164 0.000 2.392 77 E HA 0.019 4.369 4.350 -0.000 0.000 0.256 77 E C -0.366 176.339 176.600 0.175 0.000 1.145 77 E CA -0.435 56.077 56.400 0.186 0.000 0.929 77 E CB 0.389 30.201 29.700 0.187 0.000 0.998 77 E HN 0.297 nan 8.360 nan 0.000 0.442 78 Q N 1.963 121.763 119.800 -0.001 0.000 2.257 78 Q HA 0.130 4.470 4.340 -0.000 0.000 0.255 78 Q C 0.755 176.484 176.000 -0.451 0.000 0.920 78 Q CA -0.245 55.454 55.803 -0.173 0.000 0.927 78 Q CB 2.044 30.640 28.738 -0.237 0.000 1.229 78 Q HN 0.542 nan 8.270 nan 0.000 0.433 79 V N 2.750 122.547 119.914 -0.195 0.000 2.427 79 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 79 V C 1.165 177.245 176.094 -0.024 0.000 1.051 79 V CA 1.358 63.621 62.300 -0.062 0.000 1.048 79 V CB 0.041 31.854 31.823 -0.018 0.000 0.666 79 V HN 0.626 nan 8.190 nan 0.000 0.456 80 I N 0.369 120.836 120.570 -0.171 0.000 2.316 80 I HA 0.209 4.379 4.170 -0.000 0.000 0.286 80 I C 0.924 176.873 176.117 -0.281 0.000 1.107 80 I CA -0.152 61.026 61.300 -0.204 0.000 1.219 80 I CB 0.566 38.410 38.000 -0.261 0.000 1.455 80 I HN 0.311 nan 8.210 nan 0.000 0.498 81 H N 2.317 121.303 119.070 -0.140 0.000 2.502 81 H HA 0.048 4.604 4.556 -0.000 0.000 0.283 81 H C 0.174 175.258 175.328 -0.407 0.000 1.015 81 H CA 0.842 56.776 56.048 -0.190 0.000 1.298 81 H CB 0.040 29.753 29.762 -0.082 0.000 1.411 81 H HN 0.544 nan 8.280 nan 0.000 0.556 82 H N -0.983 117.722 119.070 -0.609 0.000 3.046 82 H HA 0.461 5.017 4.556 -0.000 0.000 0.361 82 H C -1.672 173.291 175.328 -0.608 0.000 1.235 82 H CA -1.186 54.368 56.048 -0.823 0.000 1.146 82 H CB 1.699 30.357 29.762 -1.840 0.000 1.859 82 H HN 0.087 nan 8.280 nan 0.000 0.548 83 I N 4.269 124.277 120.570 -0.937 0.000 2.617 83 I HA 0.242 4.412 4.170 -0.000 0.000 0.269 83 I C -1.769 174.049 176.117 -0.498 0.000 1.315 83 I CA -0.279 60.686 61.300 -0.558 0.000 1.162 83 I CB 0.189 37.935 38.000 -0.423 0.000 1.451 83 I HN 0.720 nan 8.210 nan 0.000 0.454 84 R N 5.342 125.626 120.500 -0.360 0.000 2.494 84 R HA 0.634 4.974 4.340 -0.000 0.000 0.305 84 R C -0.572 175.665 176.300 -0.106 0.000 0.959 84 R CA -0.939 55.034 56.100 -0.212 0.000 0.864 84 R CB 1.543 31.782 30.300 -0.102 0.000 1.159 84 R HN 0.382 nan 8.270 nan 0.000 0.446 85 R N 3.097 123.536 120.500 -0.102 0.000 2.537 85 R HA 0.142 4.482 4.340 -0.000 0.000 0.280 85 R C 0.201 176.475 176.300 -0.043 0.000 1.058 85 R CA 0.178 56.234 56.100 -0.074 0.000 1.057 85 R CB 0.441 30.695 30.300 -0.075 0.000 0.973 85 R HN 0.962 nan 8.270 nan 0.000 0.438 86 I N 0.170 120.722 120.570 -0.030 0.000 3.366 86 I HA -0.005 4.165 4.170 -0.000 0.000 0.267 86 I C 0.618 176.710 176.117 -0.041 0.000 1.149 86 I CA 0.158 61.445 61.300 -0.021 0.000 1.436 86 I CB 0.096 38.094 38.000 -0.003 0.000 1.379 86 I HN 0.424 nan 8.210 nan 0.000 0.460 87 S N 2.474 118.142 115.700 -0.053 0.000 2.465 87 S HA 0.330 4.800 4.470 -0.000 0.000 0.279 87 S C -0.499 174.063 174.600 -0.064 0.000 1.201 87 S CA -0.412 57.733 58.200 -0.092 0.000 1.053 87 S CB 0.008 63.132 63.200 -0.126 0.000 0.953 87 S HN 0.108 nan 8.310 nan 0.000 0.488 88 K N 4.967 125.329 120.400 -0.064 0.000 2.340 88 K HA 0.597 4.917 4.320 -0.000 0.000 0.244 88 K C -2.790 173.788 176.600 -0.036 0.000 0.973 88 K CA -2.515 53.748 56.287 -0.041 0.000 0.828 88 K CB 1.098 33.577 32.500 -0.035 0.000 1.226 88 K HN 0.364 nan 8.250 nan 0.000 0.437 89 P HA -0.072 nan 4.420 nan 0.000 0.269 89 P C 0.538 177.830 177.300 -0.014 0.000 1.215 89 P CA 0.721 63.815 63.100 -0.009 0.000 0.780 89 P CB 0.517 32.217 31.700 -0.000 0.000 0.898 90 G N 0.957 109.752 108.800 -0.009 0.000 2.205 90 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.261 90 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.261 90 G C 0.460 175.350 174.900 -0.017 0.000 0.980 90 G CA 0.068 45.162 45.100 -0.009 0.000 0.632 90 G HN 0.730 nan 8.290 nan 0.000 0.533 91 R N -0.582 119.898 120.500 -0.033 0.000 2.569 91 R HA 0.138 4.478 4.340 -0.000 0.000 0.178 91 R C -0.123 176.118 176.300 -0.098 0.000 1.321 91 R CA -0.585 55.485 56.100 -0.050 0.000 0.800 91 R CB 0.069 30.347 30.300 -0.037 0.000 1.425 91 R HN 0.226 nan 8.270 nan 0.000 0.423 92 R N -0.054 120.356 120.500 -0.149 0.000 2.694 92 R HA 0.328 4.668 4.340 -0.000 0.000 0.268 92 R C -0.090 175.944 176.300 -0.444 0.000 1.061 92 R CA 0.192 56.086 56.100 -0.343 0.000 1.133 92 R CB 0.765 30.815 30.300 -0.418 0.000 1.020 92 R HN 0.127 nan 8.270 nan 0.000 0.475 93 V N 4.927 124.505 119.914 -0.561 0.000 2.443 93 V HA 0.264 4.384 4.120 -0.000 0.000 0.272 93 V C -1.294 174.598 176.094 -0.336 0.000 1.002 93 V CA -0.692 61.395 62.300 -0.355 0.000 0.840 93 V CB 0.479 32.209 31.823 -0.155 0.000 1.042 93 V HN 0.623 nan 8.190 nan 0.000 0.446 94 Y N 3.637 123.945 120.300 0.012 0.000 2.326 94 Y HA 0.656 5.206 4.550 -0.000 0.000 0.337 94 Y C 0.406 176.313 175.900 0.011 0.000 1.023 94 Y CA -1.052 57.054 58.100 0.011 0.000 1.143 94 Y CB 1.732 40.195 38.460 0.005 0.000 1.183 94 Y HN 0.488 nan 8.280 nan 0.000 0.485 95 V N 0.235 120.242 119.914 0.156 0.000 2.815 95 V HA 0.986 5.106 4.120 -0.000 0.000 0.314 95 V C 0.209 176.348 176.094 0.077 0.000 1.064 95 V CA -0.825 61.531 62.300 0.093 0.000 0.952 95 V CB 1.414 33.274 31.823 0.062 0.000 1.020 95 V HN 0.842 nan 8.190 nan 0.000 0.439 96 G N 0.356 109.188 108.800 0.054 0.000 2.528 96 G HA2 0.418 4.378 3.960 -0.000 0.000 0.289 96 G HA3 0.418 4.378 3.960 -0.000 0.000 0.289 96 G C 0.663 175.583 174.900 0.033 0.000 1.192 96 G CA -0.057 45.066 45.100 0.038 0.000 0.921 96 G HN 1.318 nan 8.290 nan 0.000 0.512 97 V N -0.002 119.927 119.914 0.026 0.000 2.794 97 V HA -0.132 3.988 4.120 -0.000 0.000 0.260 97 V C 2.432 178.539 176.094 0.021 0.000 1.103 97 V CA 2.711 65.025 62.300 0.023 0.000 1.125 97 V CB -0.569 31.265 31.823 0.018 0.000 0.702 97 V HN 0.860 nan 8.190 nan 0.000 0.494 98 K N -1.283 119.129 120.400 0.020 0.000 2.353 98 K HA 0.157 4.477 4.320 -0.000 0.000 0.195 98 K C 1.273 177.885 176.600 0.019 0.000 1.031 98 K CA 0.461 56.758 56.287 0.017 0.000 1.079 98 K CB 0.143 32.651 32.500 0.013 0.000 0.857 98 K HN 0.441 nan 8.250 nan 0.000 0.535 99 E N 1.285 121.500 120.200 0.024 0.000 2.444 99 E HA 0.198 4.548 4.350 -0.000 0.000 0.191 99 E C -0.319 176.299 176.600 0.029 0.000 1.041 99 E CA -0.243 56.173 56.400 0.027 0.000 0.883 99 E CB 0.336 30.055 29.700 0.033 0.000 1.024 99 E HN 0.299 nan 8.360 nan 0.000 0.470 100 I N 4.309 124.897 120.570 0.030 0.000 2.452 100 I HA 0.094 4.264 4.170 -0.000 0.000 0.287 100 I C -1.725 174.409 176.117 0.028 0.000 1.079 100 I CA -1.835 59.485 61.300 0.033 0.000 1.387 100 I CB 0.345 38.367 38.000 0.035 0.000 1.404 100 I HN -0.123 nan 8.210 nan 0.000 0.522 101 P HA 0.090 nan 4.420 nan 0.000 0.271 101 P C -0.555 176.761 177.300 0.025 0.000 1.218 101 P CA -0.436 62.679 63.100 0.026 0.000 0.780 101 P CB 0.798 32.518 31.700 0.033 0.000 0.901 102 R N 1.824 122.330 120.500 0.010 0.000 4.017 102 R HA 0.219 4.559 4.340 -0.000 0.000 0.272 102 R C -0.447 175.847 176.300 -0.010 0.000 1.516 102 R CA -0.803 55.299 56.100 0.004 0.000 1.519 102 R CB -0.492 29.803 30.300 -0.008 0.000 1.422 102 R HN 0.314 nan 8.270 nan 0.000 0.719 103 V N 4.039 123.964 119.914 0.017 0.000 2.611 103 V HA -0.164 3.956 4.120 -0.000 0.000 0.296 103 V C 1.115 177.180 176.094 -0.048 0.000 1.006 103 V CA 0.570 62.878 62.300 0.012 0.000 1.194 103 V CB -0.552 31.345 31.823 0.123 0.000 0.871 103 V HN 0.649 nan 8.190 nan 0.000 0.470 104 R N 4.545 124.926 120.500 -0.198 0.000 3.084 104 R HA -0.158 4.182 4.340 -0.000 0.000 0.258 104 R C 0.767 176.993 176.300 -0.123 0.000 0.914 104 R CA 0.160 56.107 56.100 -0.255 0.000 0.646 104 R CB -0.829 29.311 30.300 -0.266 0.000 1.330 104 R HN 0.822 nan 8.270 nan 0.000 0.465 105 R N -0.564 119.872 120.500 -0.106 0.000 3.108 105 R HA -0.305 4.035 4.340 -0.000 0.000 0.226 105 R C 1.421 177.702 176.300 -0.032 0.000 0.875 105 R CA 1.682 57.744 56.100 -0.063 0.000 0.595 105 R CB -1.913 28.346 30.300 -0.068 0.000 1.074 105 R HN 0.999 nan 8.270 nan 0.000 0.492 106 G N -1.547 107.247 108.800 -0.011 0.000 2.349 106 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.213 106 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.213 106 G C 0.947 175.873 174.900 0.045 0.000 1.044 106 G CA 0.055 45.166 45.100 0.017 0.000 0.633 106 G HN 0.288 nan 8.290 nan 0.000 0.506 107 L N 1.416 122.661 121.223 0.036 0.000 2.191 107 L HA 0.222 4.562 4.340 -0.000 0.000 0.212 107 L C 2.161 179.143 176.870 0.188 0.000 1.103 107 L CA 1.387 56.279 54.840 0.087 0.000 0.769 107 L CB -1.081 41.013 42.059 0.058 0.000 0.908 107 L HN 0.499 nan 8.230 nan 0.000 0.438 108 G N 0.186 109.102 108.800 0.193 0.000 2.606 108 G HA2 0.631 4.591 3.960 -0.000 0.000 0.262 108 G HA3 0.631 4.591 3.960 -0.000 0.000 0.262 108 G C -0.473 174.588 174.900 0.268 0.000 1.394 108 G CA -0.277 45.022 45.100 0.332 0.000 1.044 108 G HN 0.180 nan 8.290 nan 0.000 0.553 109 I N -4.527 116.201 120.570 0.264 0.000 3.229 109 I HA 0.798 4.968 4.170 -0.000 0.000 0.313 109 I C -1.254 174.954 176.117 0.152 0.000 1.317 109 I CA -1.501 59.918 61.300 0.199 0.000 0.940 109 I CB 1.890 40.038 38.000 0.246 0.000 1.315 109 I HN 0.909 nan 8.210 nan 0.000 0.484 110 A N 3.150 126.040 122.820 0.117 0.000 2.455 110 A HA 0.818 5.138 4.320 -0.000 0.000 0.300 110 A C -1.233 176.398 177.584 0.079 0.000 1.040 110 A CA -0.537 51.553 52.037 0.089 0.000 0.697 110 A CB 1.527 20.575 19.000 0.080 0.000 1.265 110 A HN 0.649 nan 8.150 nan 0.000 0.407 111 I N 3.698 124.306 120.570 0.062 0.000 2.328 111 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 111 I C -0.671 175.489 176.117 0.072 0.000 1.012 111 I CA -0.410 60.928 61.300 0.064 0.000 1.195 111 I CB 1.035 39.059 38.000 0.040 0.000 1.350 111 I HN 0.624 nan 8.210 nan 0.000 0.464 112 L N 3.199 124.471 121.223 0.080 0.000 2.365 112 L HA 0.648 4.988 4.340 -0.000 0.000 0.273 112 L C -0.160 176.767 176.870 0.095 0.000 1.000 112 L CA -0.587 54.305 54.840 0.087 0.000 0.819 112 L CB 1.890 43.994 42.059 0.074 0.000 1.284 112 L HN 0.417 nan 8.230 nan 0.000 0.418 113 S N 2.075 117.840 115.700 0.107 0.000 2.499 113 S HA 0.569 5.039 4.470 -0.000 0.000 0.275 113 S C 0.147 174.774 174.600 0.045 0.000 1.257 113 S CA 0.202 58.446 58.200 0.073 0.000 1.050 113 S CB 0.439 63.655 63.200 0.026 0.000 0.937 113 S HN 0.946 nan 8.310 nan 0.000 0.490 114 T N 1.153 115.722 114.554 0.026 0.000 2.883 114 T HA 0.461 4.811 4.350 -0.000 0.000 0.284 114 T C 1.368 176.063 174.700 -0.007 0.000 1.041 114 T CA -0.091 62.019 62.100 0.016 0.000 1.007 114 T CB 0.833 69.715 68.868 0.023 0.000 1.220 114 T HN 0.636 nan 8.240 nan 0.000 0.552 115 S N -0.152 115.541 115.700 -0.011 0.000 2.423 115 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 115 S C 1.335 175.926 174.600 -0.014 0.000 1.014 115 S CA 0.442 58.629 58.200 -0.021 0.000 0.965 115 S CB -0.599 62.587 63.200 -0.022 0.000 0.785 115 S HN 0.738 nan 8.310 nan 0.000 0.495 116 K N 1.647 122.046 120.400 -0.003 0.000 2.437 116 K HA 0.401 4.721 4.320 -0.000 0.000 0.198 116 K C 0.742 177.348 176.600 0.010 0.000 1.024 116 K CA 0.228 56.517 56.287 0.004 0.000 1.148 116 K CB 0.121 32.626 32.500 0.008 0.000 0.860 116 K HN 0.529 nan 8.250 nan 0.000 0.515 117 G N 0.263 109.066 108.800 0.006 0.000 2.541 117 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 117 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 117 G C -0.810 174.111 174.900 0.035 0.000 1.286 117 G CA -1.117 43.992 45.100 0.016 0.000 0.894 117 G HN -0.067 nan 8.290 nan 0.000 0.575 118 V N 0.970 120.920 119.914 0.060 0.000 2.470 118 V HA 0.565 4.684 4.120 -0.000 0.000 0.276 118 V C 0.760 176.901 176.094 0.078 0.000 1.040 118 V CA 0.686 63.043 62.300 0.095 0.000 1.008 118 V CB -0.051 31.869 31.823 0.162 0.000 0.990 118 V HN 1.025 nan 8.190 nan 0.000 0.477 119 L N 2.620 123.887 121.223 0.073 0.000 2.465 119 L HA 0.756 5.096 4.340 -0.000 0.000 0.257 119 L C 0.265 177.175 176.870 0.068 0.000 0.988 119 L CA -0.892 53.987 54.840 0.065 0.000 0.827 119 L CB 1.872 43.962 42.059 0.052 0.000 1.397 119 L HN 0.558 nan 8.230 nan 0.000 0.410 120 T N -2.779 111.817 114.554 0.070 0.000 2.616 120 T HA 0.045 4.395 4.350 -0.000 0.000 0.327 120 T C 0.807 175.548 174.700 0.067 0.000 1.049 120 T CA 0.702 62.849 62.100 0.078 0.000 1.022 120 T CB 0.412 69.331 68.868 0.085 0.000 1.009 120 T HN 0.881 nan 8.240 nan 0.000 0.535 121 D N 0.117 120.559 120.400 0.069 0.000 2.097 121 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 121 D C 2.173 178.502 176.300 0.049 0.000 0.984 121 D CA 1.178 55.213 54.000 0.058 0.000 0.826 121 D CB -0.639 40.197 40.800 0.060 0.000 0.973 121 D HN 0.674 nan 8.370 nan 0.000 0.460 122 R N 0.786 121.317 120.500 0.051 0.000 2.103 122 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 122 R C 2.154 178.476 176.300 0.037 0.000 1.142 122 R CA 1.724 57.848 56.100 0.041 0.000 0.960 122 R CB -0.079 30.247 30.300 0.042 0.000 0.858 122 R HN 0.280 nan 8.270 nan 0.000 0.439 123 E N -0.526 119.699 120.200 0.041 0.000 2.106 123 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 123 E C 1.906 178.527 176.600 0.035 0.000 0.984 123 E CA 1.101 57.523 56.400 0.037 0.000 0.806 123 E CB -0.058 29.668 29.700 0.043 0.000 0.750 123 E HN 0.478 nan 8.360 nan 0.000 0.458 124 A N 1.428 124.271 122.820 0.038 0.000 1.897 124 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 124 A C 2.023 179.624 177.584 0.029 0.000 1.181 124 A CA 1.008 53.067 52.037 0.035 0.000 0.620 124 A CB -0.310 18.715 19.000 0.041 0.000 0.821 124 A HN 0.062 nan 8.150 nan 0.000 0.443 125 R N -0.089 120.428 120.500 0.029 0.000 2.127 125 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 125 R C 2.277 178.589 176.300 0.020 0.000 1.134 125 R CA 1.558 57.672 56.100 0.024 0.000 0.975 125 R CB -0.361 29.953 30.300 0.023 0.000 0.865 125 R HN 0.672 nan 8.270 nan 0.000 0.447 126 K N 1.115 121.528 120.400 0.021 0.000 1.965 126 K HA -0.149 4.171 4.320 -0.000 0.000 0.220 126 K C 1.777 178.387 176.600 0.016 0.000 1.046 126 K CA 1.282 57.580 56.287 0.018 0.000 0.974 126 K CB -0.095 32.416 32.500 0.020 0.000 0.738 126 K HN 0.029 nan 8.250 nan 0.000 0.444 127 L N 0.968 122.201 121.223 0.018 0.000 2.551 127 L HA -0.059 4.281 4.340 -0.000 0.000 0.230 127 L C 0.996 177.875 176.870 0.013 0.000 1.163 127 L CA 1.688 56.537 54.840 0.015 0.000 0.826 127 L CB -2.067 40.001 42.059 0.016 0.000 0.943 127 L HN 0.791 nan 8.230 nan 0.000 0.452 128 G N 1.018 109.827 108.800 0.015 0.000 2.415 128 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.283 128 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.283 128 G C -0.040 174.868 174.900 0.014 0.000 1.014 128 G CA 0.377 45.486 45.100 0.014 0.000 1.323 128 G HN 0.467 nan 8.290 nan 0.000 0.502 129 V N -1.324 118.601 119.914 0.018 0.000 3.216 129 V HA 1.057 5.177 4.120 -0.000 0.000 0.302 129 V C 0.534 176.644 176.094 0.027 0.000 1.286 129 V CA -0.112 62.200 62.300 0.018 0.000 1.048 129 V CB 1.660 33.493 31.823 0.016 0.000 1.081 129 V HN 1.668 nan 8.190 nan 0.000 0.442 130 G N -1.007 107.810 108.800 0.029 0.000 3.108 130 G HA2 1.032 4.992 3.960 -0.000 0.000 0.268 130 G HA3 1.032 4.992 3.960 -0.000 0.000 0.268 130 G C -0.129 174.802 174.900 0.052 0.000 1.361 130 G CA -0.380 44.746 45.100 0.043 0.000 1.047 130 G HN 2.068 nan 8.290 nan 0.000 0.540 131 G N -1.544 107.307 108.800 0.084 0.000 2.333 131 G HA2 0.349 4.309 3.960 -0.000 0.000 0.288 131 G HA3 0.349 4.309 3.960 -0.000 0.000 0.288 131 G C -1.236 173.783 174.900 0.199 0.000 1.286 131 G CA -0.555 44.615 45.100 0.117 0.000 0.865 131 G HN 0.683 nan 8.290 nan 0.000 0.506 132 E N 0.080 120.433 120.200 0.255 0.000 2.406 132 E HA 0.178 4.528 4.350 -0.000 0.000 0.258 132 E C 0.160 176.815 176.600 0.091 0.000 1.043 132 E CA -0.287 56.237 56.400 0.207 0.000 0.929 132 E CB 0.369 30.183 29.700 0.191 0.000 0.969 132 E HN 0.445 nan 8.360 nan 0.000 0.462 133 L N 7.198 128.442 121.223 0.035 0.000 2.385 133 L HA 0.131 4.471 4.340 -0.000 0.000 0.285 133 L C 0.779 177.662 176.870 0.021 0.000 1.125 133 L CA -0.188 54.672 54.840 0.033 0.000 0.890 133 L CB 0.239 42.309 42.059 0.018 0.000 1.251 133 L HN 0.809 nan 8.230 nan 0.000 0.445 134 I N 3.883 124.483 120.570 0.049 0.000 2.617 134 I HA -0.077 4.093 4.170 -0.000 0.000 0.256 134 I C 0.449 176.569 176.117 0.005 0.000 1.167 134 I CA 0.476 61.801 61.300 0.042 0.000 1.469 134 I CB -0.060 37.996 38.000 0.094 0.000 1.098 134 I HN 0.766 nan 8.210 nan 0.000 0.436 135 C N -1.401 117.904 119.300 0.008 0.000 2.979 135 C HA 0.263 4.723 4.460 -0.000 0.000 0.390 135 C C -0.612 174.385 174.990 0.010 0.000 1.062 135 C CA -1.490 57.522 59.018 -0.011 0.000 1.057 135 C CB -0.069 27.634 27.740 -0.061 0.000 1.443 135 C HN 0.237 nan 8.230 nan 0.000 0.578 136 E N 0.692 120.918 120.200 0.042 0.000 2.345 136 E HA 0.652 5.002 4.350 -0.000 0.000 0.259 136 E C -0.216 176.387 176.600 0.006 0.000 1.117 136 E CA -0.658 55.808 56.400 0.111 0.000 0.913 136 E CB 1.514 31.372 29.700 0.262 0.000 1.057 136 E HN 0.739 nan 8.360 nan 0.000 0.432 137 V N 1.335 121.247 119.914 -0.003 0.000 3.845 137 V HA 0.047 4.167 4.120 -0.000 0.000 0.603 137 V C -0.349 175.598 176.094 -0.245 0.000 1.846 137 V CA -0.812 61.323 62.300 -0.274 0.000 2.544 137 V CB -0.733 30.810 31.823 -0.467 0.000 1.176 137 V HN 0.632 nan 8.190 nan 0.000 0.653 138 W N 0.000 121.301 121.300 0.002 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.393 57.345 0.081 0.000 1.226 138 W CB 0.000 29.492 29.460 0.054 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535