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 2awc_1_A DATA FIRST_RESID 7 DATA SEQUENCE VKWSEDLANL PSIDTQHKRL VDYINDLYRA ARRRDMDKAR EVFDALKNYA DATA SEQUENCE VEHFGYEERL FADYAYPEAT RHKEIHRRFV ETVLKWEKQL AAGDPEVVMT DATA SEQUENCE TLRGLVDWLV NHIMKEDKKY EAYLRERGVS 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.105 176.094 0.019 0.000 1.182 7 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 7 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 8 K N 2.834 123.245 120.400 0.019 0.000 2.087 8 K HA 0.538 4.837 4.320 -0.035 0.000 0.255 8 K C -0.824 175.846 176.600 0.117 0.000 0.988 8 K CA -0.619 55.709 56.287 0.068 0.000 0.915 8 K CB 1.287 33.809 32.500 0.036 0.000 1.043 8 K HN 0.916 nan 8.250 nan 0.000 0.457 9 W N 3.554 124.848 121.300 -0.010 0.000 2.335 9 W HA 0.353 4.989 4.660 -0.041 0.000 0.307 9 W C -1.024 175.494 176.519 -0.003 0.000 1.117 9 W CA -0.440 56.903 57.345 -0.002 0.000 1.228 9 W CB 0.987 30.449 29.460 0.004 0.000 1.240 9 W HN 0.459 nan 8.180 nan 0.000 0.468 10 S N 3.882 119.237 115.700 -0.575 0.000 2.646 10 S HA 0.102 4.552 4.470 -0.035 0.000 0.276 10 S C 0.917 175.223 174.600 -0.489 0.000 1.222 10 S CA -0.578 57.388 58.200 -0.389 0.000 1.014 10 S CB 1.742 64.756 63.200 -0.309 0.000 0.991 10 S HN 0.474 nan 8.310 nan 0.000 0.533 11 E N 1.381 121.494 120.200 -0.145 0.000 2.502 11 E HA -0.060 4.270 4.350 -0.035 0.000 0.194 11 E C 0.541 177.102 176.600 -0.065 0.000 1.062 11 E CA 0.319 56.713 56.400 -0.010 0.000 0.867 11 E CB -0.197 29.535 29.700 0.052 0.000 0.888 11 E HN 0.633 nan 8.360 nan 0.000 0.510 12 D N -0.719 119.579 120.400 -0.169 0.000 2.340 12 D HA -0.073 4.546 4.640 -0.035 0.000 0.220 12 D C 1.214 177.407 176.300 -0.178 0.000 1.039 12 D CA 0.088 54.002 54.000 -0.142 0.000 0.866 12 D CB -0.235 40.479 40.800 -0.144 0.000 0.913 12 D HN 0.162 nan 8.370 nan 0.000 0.523 13 L N 0.134 121.190 121.223 -0.278 0.000 2.872 13 L HA 0.430 4.750 4.340 -0.035 0.000 0.245 13 L C 0.562 177.509 176.870 0.129 0.000 1.211 13 L CA -0.565 54.113 54.840 -0.269 0.000 1.013 13 L CB 0.281 41.832 42.059 -0.847 0.000 1.326 13 L HN -0.024 nan 8.230 nan 0.000 0.525 14 A N 0.594 123.513 122.820 0.165 0.000 2.401 14 A HA 0.429 4.728 4.320 -0.035 0.000 0.259 14 A C -0.058 177.642 177.584 0.194 0.000 1.103 14 A CA 0.075 52.275 52.037 0.272 0.000 0.789 14 A CB 0.575 19.689 19.000 0.191 0.000 1.035 14 A HN 0.366 nan 8.150 nan 0.000 0.491 15 N N 0.903 119.737 118.700 0.223 0.000 3.574 15 N HA 0.369 5.088 4.740 -0.035 0.000 0.340 15 N C -0.786 174.818 175.510 0.157 0.000 1.650 15 N CA -0.641 52.514 53.050 0.175 0.000 0.762 15 N CB 0.398 39.020 38.487 0.226 0.000 2.206 15 N HN 0.514 nan 8.380 nan 0.000 0.621 16 L N 2.062 123.390 121.223 0.174 0.000 2.543 16 L HA 0.076 4.395 4.340 -0.035 0.000 0.285 16 L C -1.317 175.612 176.870 0.098 0.000 1.236 16 L CA -0.869 54.049 54.840 0.129 0.000 0.871 16 L CB 0.136 42.282 42.059 0.146 0.000 1.121 16 L HN 0.526 nan 8.230 nan 0.000 0.501 17 P HA -0.227 nan 4.420 nan 0.000 0.215 17 P C 1.640 178.942 177.300 0.003 0.000 1.163 17 P CA 1.789 64.905 63.100 0.026 0.000 0.894 17 P CB 0.101 31.812 31.700 0.018 0.000 0.791 18 S N -1.502 114.212 115.700 0.024 0.000 2.419 18 S HA -0.124 4.325 4.470 -0.035 0.000 0.233 18 S C 1.893 176.464 174.600 -0.049 0.000 1.016 18 S CA 1.064 59.260 58.200 -0.007 0.000 0.974 18 S CB -1.252 61.991 63.200 0.072 0.000 0.786 18 S HN -0.062 nan 8.310 nan 0.000 0.492 19 I N 2.463 123.046 120.570 0.022 0.000 2.480 19 I HA -0.015 4.134 4.170 -0.035 0.000 0.251 19 I C 1.870 177.883 176.117 -0.174 0.000 1.124 19 I CA 0.916 62.198 61.300 -0.030 0.000 1.444 19 I CB -1.350 36.734 38.000 0.139 0.000 1.098 19 I HN 0.212 nan 8.210 nan 0.000 0.428 20 D N 0.816 121.191 120.400 -0.041 0.000 2.144 20 D HA -0.136 4.484 4.640 -0.035 0.000 0.199 20 D C 2.147 178.308 176.300 -0.233 0.000 0.984 20 D CA 1.429 55.391 54.000 -0.063 0.000 0.834 20 D CB -0.143 40.636 40.800 -0.036 0.000 0.955 20 D HN 0.231 nan 8.370 nan 0.000 0.465 21 T N 0.830 115.275 114.554 -0.182 0.000 2.746 21 T HA -0.158 4.171 4.350 -0.035 0.000 0.267 21 T C 1.921 176.527 174.700 -0.157 0.000 1.039 21 T CA 1.133 63.122 62.100 -0.185 0.000 1.142 21 T CB -0.151 68.636 68.868 -0.136 0.000 0.866 21 T HN 0.308 nan 8.240 nan 0.000 0.444 22 Q N -0.195 119.522 119.800 -0.138 0.000 2.137 22 Q HA -0.023 4.296 4.340 -0.035 0.000 0.198 22 Q C 2.110 178.096 176.000 -0.023 0.000 0.960 22 Q CA 1.028 56.809 55.803 -0.038 0.000 0.847 22 Q CB -0.198 28.481 28.738 -0.098 0.000 0.915 22 Q HN 0.723 nan 8.270 nan 0.000 0.448 23 H N 0.750 119.752 119.070 -0.114 0.000 2.357 23 H HA -0.030 4.507 4.556 -0.032 0.000 0.301 23 H C 1.851 177.179 175.328 -0.000 0.000 1.082 23 H CA 0.768 56.820 56.048 0.006 0.000 1.342 23 H CB 0.278 30.192 29.762 0.254 0.000 1.389 23 H HN 0.083 nan 8.280 nan 0.000 0.511 24 K N 0.555 120.857 120.400 -0.163 0.000 2.147 24 K HA -0.083 4.217 4.320 -0.035 0.000 0.205 24 K C 2.159 178.665 176.600 -0.156 0.000 1.049 24 K CA 0.723 56.831 56.287 -0.298 0.000 0.936 24 K CB 0.068 32.240 32.500 -0.547 0.000 0.722 24 K HN 0.263 nan 8.250 nan 0.000 0.446 25 R N 0.580 120.985 120.500 -0.158 0.000 2.115 25 R HA -0.008 4.312 4.340 -0.035 0.000 0.226 25 R C 2.230 178.398 176.300 -0.219 0.000 1.100 25 R CA 0.780 56.694 56.100 -0.311 0.000 0.980 25 R CB -0.195 29.837 30.300 -0.447 0.000 0.875 25 R HN 0.184 nan 8.270 nan 0.000 0.445 26 L N 0.204 121.480 121.223 0.088 0.000 2.141 26 L HA -0.127 4.192 4.340 -0.035 0.000 0.209 26 L C 2.249 179.241 176.870 0.204 0.000 1.094 26 L CA 0.768 55.765 54.840 0.263 0.000 0.763 26 L CB -0.194 42.053 42.059 0.314 0.000 0.908 26 L HN -0.003 nan 8.230 nan 0.000 0.437 27 V N -0.549 119.458 119.914 0.156 0.000 2.427 27 V HA -0.245 3.854 4.120 -0.035 0.000 0.248 27 V C 2.029 178.169 176.094 0.076 0.000 1.051 27 V CA 1.591 63.987 62.300 0.160 0.000 1.048 27 V CB -0.483 31.475 31.823 0.226 0.000 0.666 27 V HN 0.423 nan 8.190 nan 0.000 0.456 28 D N -0.629 119.744 120.400 -0.045 0.000 2.097 28 D HA -0.172 4.447 4.640 -0.035 0.000 0.195 28 D C 2.099 178.361 176.300 -0.063 0.000 0.989 28 D CA 1.582 55.509 54.000 -0.122 0.000 0.827 28 D CB -0.309 40.308 40.800 -0.306 0.000 0.966 28 D HN 0.547 nan 8.370 nan 0.000 0.456 29 Y N 0.919 121.208 120.300 -0.019 0.000 2.224 29 Y HA -0.118 4.408 4.550 -0.041 0.000 0.289 29 Y C 2.562 178.501 175.900 0.065 0.000 1.146 29 Y CA 0.269 58.370 58.100 0.001 0.000 1.182 29 Y CB -0.097 38.349 38.460 -0.024 0.000 0.983 29 Y HN -0.068 nan 8.280 nan 0.000 0.524 30 I N 0.172 120.891 120.570 0.249 0.000 2.226 30 I HA -0.340 3.809 4.170 -0.035 0.000 0.245 30 I C 1.679 177.916 176.117 0.201 0.000 1.100 30 I CA 1.648 63.078 61.300 0.218 0.000 1.374 30 I CB -0.456 37.663 38.000 0.198 0.000 1.057 30 I HN 0.346 nan 8.210 nan 0.000 0.413 31 N N 0.525 119.323 118.700 0.163 0.000 2.142 31 N HA -0.187 4.532 4.740 -0.035 0.000 0.186 31 N C 1.332 176.977 175.510 0.225 0.000 1.023 31 N CA 1.140 54.297 53.050 0.179 0.000 0.852 31 N CB -0.012 38.540 38.487 0.108 0.000 0.998 31 N HN 0.271 nan 8.380 nan 0.000 0.424 32 D N 0.871 121.371 120.400 0.166 0.000 2.144 32 D HA -0.123 4.497 4.640 -0.035 0.000 0.199 32 D C 1.909 178.298 176.300 0.149 0.000 0.984 32 D CA 0.564 54.651 54.000 0.144 0.000 0.834 32 D CB -0.271 40.619 40.800 0.150 0.000 0.955 32 D HN 0.145 nan 8.370 nan 0.000 0.465 33 L N 0.089 121.424 121.223 0.187 0.000 2.093 33 L HA -0.159 4.161 4.340 -0.035 0.000 0.208 33 L C 2.170 179.132 176.870 0.153 0.000 1.085 33 L CA 1.402 56.346 54.840 0.173 0.000 0.755 33 L CB -0.778 41.411 42.059 0.216 0.000 0.904 33 L HN 0.082 nan 8.230 nan 0.000 0.435 34 Y N -0.349 119.993 120.300 0.071 0.000 2.314 34 Y HA -0.168 4.393 4.550 0.018 0.000 0.293 34 Y C 2.609 178.531 175.900 0.038 0.000 1.129 34 Y CA 1.491 59.620 58.100 0.049 0.000 1.201 34 Y CB -0.203 38.286 38.460 0.048 0.000 0.999 34 Y HN 0.085 nan 8.280 nan 0.000 0.541 35 R N 0.674 121.092 120.500 -0.137 0.000 2.081 35 R HA -0.080 4.239 4.340 -0.035 0.000 0.235 35 R C 2.540 178.730 176.300 -0.183 0.000 1.131 35 R CA 1.525 57.491 56.100 -0.223 0.000 0.960 35 R CB -0.834 29.453 30.300 -0.020 0.000 0.856 35 R HN 0.498 nan 8.270 nan 0.000 0.436 36 A N 0.174 122.945 122.820 -0.082 0.000 1.877 36 A HA -0.111 4.188 4.320 -0.035 0.000 0.216 36 A C 2.316 179.849 177.584 -0.086 0.000 1.186 36 A CA 1.802 53.806 52.037 -0.055 0.000 0.620 36 A CB -1.046 17.953 19.000 -0.003 0.000 0.822 36 A HN 0.431 nan 8.150 nan 0.000 0.443 37 A N -0.383 122.378 122.820 -0.099 0.000 1.883 37 A HA -0.198 4.101 4.320 -0.035 0.000 0.217 37 A C 2.246 179.745 177.584 -0.142 0.000 1.186 37 A CA 1.886 53.865 52.037 -0.097 0.000 0.624 37 A CB -0.559 18.402 19.000 -0.066 0.000 0.822 37 A HN 0.559 nan 8.150 nan 0.000 0.444 38 R N -0.309 120.031 120.500 -0.267 0.000 2.096 38 R HA -0.136 4.183 4.340 -0.035 0.000 0.240 38 R C 1.828 178.035 176.300 -0.155 0.000 1.139 38 R CA 1.862 57.795 56.100 -0.278 0.000 0.952 38 R CB -0.199 29.798 30.300 -0.505 0.000 0.854 38 R HN 0.498 nan 8.270 nan 0.000 0.436 39 R N 0.271 120.690 120.500 -0.135 0.000 2.325 39 R HA 0.129 4.448 4.340 -0.035 0.000 0.214 39 R C -0.114 176.149 176.300 -0.060 0.000 0.961 39 R CA -0.074 55.977 56.100 -0.082 0.000 1.086 39 R CB 0.316 30.576 30.300 -0.067 0.000 1.037 39 R HN 0.145 nan 8.270 nan 0.000 0.493 40 R N 0.707 121.167 120.500 -0.066 0.000 3.627 40 R HA -0.174 4.145 4.340 -0.035 0.000 0.281 40 R C -0.747 175.531 176.300 -0.038 0.000 1.140 40 R CA 0.794 56.865 56.100 -0.048 0.000 0.761 40 R CB -2.364 27.913 30.300 -0.038 0.000 1.181 40 R HN 0.281 nan 8.270 nan 0.000 0.472 41 D N 0.572 120.950 120.400 -0.038 0.000 2.467 41 D HA 0.199 4.818 4.640 -0.035 0.000 0.220 41 D C 1.295 177.583 176.300 -0.021 0.000 1.103 41 D CA -0.467 53.518 54.000 -0.025 0.000 0.886 41 D CB 0.530 41.316 40.800 -0.022 0.000 1.025 41 D HN -0.110 nan 8.370 nan 0.000 0.514 42 M N 1.689 121.276 119.600 -0.021 0.000 2.229 42 M HA -0.079 4.380 4.480 -0.035 0.000 0.264 42 M C 0.914 177.207 176.300 -0.011 0.000 1.063 42 M CA 0.916 56.203 55.300 -0.021 0.000 1.114 42 M CB -0.349 32.235 32.600 -0.027 0.000 1.387 42 M HN 0.294 nan 8.290 nan 0.000 0.420 43 D N 0.106 120.502 120.400 -0.007 0.000 2.183 43 D HA -0.126 4.493 4.640 -0.035 0.000 0.203 43 D C 2.010 178.316 176.300 0.011 0.000 0.969 43 D CA 1.040 55.040 54.000 0.001 0.000 0.842 43 D CB -0.034 40.766 40.800 -0.000 0.000 0.957 43 D HN 0.160 nan 8.370 nan 0.000 0.484 44 K N 1.005 121.411 120.400 0.010 0.000 2.103 44 K HA 0.088 4.387 4.320 -0.035 0.000 0.204 44 K C 1.781 178.403 176.600 0.036 0.000 1.052 44 K CA 1.123 57.422 56.287 0.020 0.000 0.945 44 K CB -0.364 32.143 32.500 0.012 0.000 0.722 44 K HN -0.019 nan 8.250 nan 0.000 0.443 45 A N 0.912 123.749 122.820 0.028 0.000 1.902 45 A HA -0.149 4.150 4.320 -0.035 0.000 0.217 45 A C 2.133 179.764 177.584 0.079 0.000 1.181 45 A CA 1.645 53.711 52.037 0.047 0.000 0.623 45 A CB -0.463 18.544 19.000 0.012 0.000 0.818 45 A HN 0.331 nan 8.150 nan 0.000 0.443 46 R N -0.742 119.786 120.500 0.047 0.000 2.115 46 R HA -0.109 4.210 4.340 -0.035 0.000 0.230 46 R C 2.289 178.650 176.300 0.101 0.000 1.111 46 R CA 1.303 57.442 56.100 0.066 0.000 0.976 46 R CB -0.221 30.092 30.300 0.022 0.000 0.870 46 R HN 0.827 nan 8.270 nan 0.000 0.445 47 E N 0.661 120.901 120.200 0.066 0.000 2.028 47 E HA -0.160 4.169 4.350 -0.035 0.000 0.191 47 E C 1.869 178.500 176.600 0.051 0.000 0.988 47 E CA 1.351 57.781 56.400 0.051 0.000 0.799 47 E CB 0.120 29.841 29.700 0.036 0.000 0.755 47 E HN 0.058 nan 8.360 nan 0.000 0.447 48 V N 0.877 120.834 119.914 0.072 0.000 2.287 48 V HA -0.240 3.859 4.120 -0.035 0.000 0.248 48 V C 2.200 178.310 176.094 0.028 0.000 1.053 48 V CA 2.025 64.363 62.300 0.062 0.000 1.027 48 V CB -0.710 31.183 31.823 0.117 0.000 0.646 48 V HN 0.355 nan 8.190 nan 0.000 0.447 49 F N 1.504 121.438 119.950 -0.026 0.000 2.126 49 F HA -0.238 4.262 4.527 -0.045 0.000 0.299 49 F C 2.209 177.968 175.800 -0.068 0.000 1.096 49 F CA 2.232 60.217 58.000 -0.025 0.000 1.255 49 F CB -0.369 38.635 39.000 0.006 0.000 0.997 49 F HN 0.286 nan 8.300 nan 0.000 0.479 50 D N 0.070 120.513 120.400 0.072 0.000 2.104 50 D HA -0.218 4.401 4.640 -0.035 0.000 0.194 50 D C 2.229 178.421 176.300 -0.181 0.000 0.994 50 D CA 1.680 55.663 54.000 -0.029 0.000 0.830 50 D CB -0.434 40.378 40.800 0.019 0.000 0.959 50 D HN 0.299 nan 8.370 nan 0.000 0.452 51 A N 0.270 122.958 122.820 -0.220 0.000 1.902 51 A HA -0.093 4.206 4.320 -0.035 0.000 0.217 51 A C 2.423 179.601 177.584 -0.676 0.000 1.181 51 A CA 1.315 53.127 52.037 -0.375 0.000 0.623 51 A CB -0.976 17.808 19.000 -0.359 0.000 0.818 51 A HN 0.443 nan 8.150 nan 0.000 0.443 52 L N -0.641 120.156 121.223 -0.710 0.000 2.083 52 L HA -0.184 4.135 4.340 -0.035 0.000 0.209 52 L C 2.482 179.102 176.870 -0.416 0.000 1.083 52 L CA 2.274 56.736 54.840 -0.630 0.000 0.752 52 L CB -0.272 41.560 42.059 -0.380 0.000 0.899 52 L HN 0.485 nan 8.230 nan 0.000 0.433 53 K N -0.218 119.889 120.400 -0.487 0.000 2.001 53 K HA -0.184 4.115 4.320 -0.035 0.000 0.208 53 K C 1.864 178.299 176.600 -0.274 0.000 1.048 53 K CA 1.723 57.759 56.287 -0.417 0.000 0.932 53 K CB -0.068 32.185 32.500 -0.411 0.000 0.715 53 K HN 0.400 nan 8.250 nan 0.000 0.437 54 N N 0.088 118.660 118.700 -0.214 0.000 2.120 54 N HA -0.200 4.519 4.740 -0.035 0.000 0.188 54 N C 1.746 177.181 175.510 -0.126 0.000 1.024 54 N CA 1.145 54.111 53.050 -0.141 0.000 0.852 54 N CB -0.475 37.958 38.487 -0.091 0.000 1.003 54 N HN 0.274 nan 8.380 nan 0.000 0.424 55 Y N 1.757 121.925 120.300 -0.220 0.000 2.181 55 Y HA -0.096 4.433 4.550 -0.035 0.000 0.288 55 Y C 2.369 178.182 175.900 -0.145 0.000 1.146 55 Y CA 1.363 59.392 58.100 -0.119 0.000 1.164 55 Y CB -0.453 37.993 38.460 -0.023 0.000 0.982 55 Y HN 0.075 nan 8.280 nan 0.000 0.515 56 A N -0.879 121.792 122.820 -0.249 0.000 1.902 56 A HA -0.162 4.137 4.320 -0.035 0.000 0.217 56 A C 2.349 179.405 177.584 -0.879 0.000 1.181 56 A CA 1.963 53.675 52.037 -0.541 0.000 0.623 56 A CB -1.303 17.411 19.000 -0.477 0.000 0.818 56 A HN 0.305 nan 8.150 nan 0.000 0.443 57 V N 0.246 119.848 119.914 -0.520 0.000 2.407 57 V HA -0.259 3.840 4.120 -0.035 0.000 0.248 57 V C 2.347 178.312 176.094 -0.215 0.000 1.055 57 V CA 2.275 64.391 62.300 -0.306 0.000 1.049 57 V CB -0.781 30.952 31.823 -0.149 0.000 0.662 57 V HN 0.658 nan 8.190 nan 0.000 0.455 58 E N -0.642 119.398 120.200 -0.267 0.000 2.158 58 E HA -0.213 4.117 4.350 -0.035 0.000 0.191 58 E C 2.114 178.594 176.600 -0.201 0.000 0.982 58 E CA 1.179 57.454 56.400 -0.208 0.000 0.823 58 E CB -0.190 29.370 29.700 -0.233 0.000 0.766 58 E HN 0.786 nan 8.360 nan 0.000 0.468 59 H N 0.329 119.144 119.070 -0.425 0.000 2.395 59 H HA -0.043 4.494 4.556 -0.032 0.000 0.299 59 H C 1.601 176.963 175.328 0.057 0.000 1.070 59 H CA 1.417 57.314 56.048 -0.251 0.000 1.356 59 H CB -0.275 29.315 29.762 -0.286 0.000 1.401 59 H HN 0.120 nan 8.280 nan 0.000 0.524 60 F N -0.198 119.544 119.950 -0.348 0.000 2.113 60 F HA -0.069 4.436 4.527 -0.037 0.000 0.297 60 F C 2.788 178.439 175.800 -0.248 0.000 1.103 60 F CA 0.379 58.092 58.000 -0.480 0.000 1.248 60 F CB -0.357 38.377 39.000 -0.442 0.000 0.999 60 F HN 0.402 nan 8.300 nan 0.000 0.475 61 G N -0.975 107.848 108.800 0.039 0.000 2.432 61 G HA2 -0.327 3.612 3.960 -0.035 0.000 0.219 61 G HA3 -0.327 3.612 3.960 -0.035 0.000 0.219 61 G C 1.318 176.179 174.900 -0.064 0.000 1.135 61 G CA 0.568 45.664 45.100 -0.005 0.000 0.767 61 G HN 0.388 nan 8.290 nan 0.000 0.550 62 Y N 1.229 121.412 120.300 -0.195 0.000 2.163 62 Y HA -0.031 4.499 4.550 -0.033 0.000 0.288 62 Y C 2.793 178.495 175.900 -0.330 0.000 1.136 62 Y CA 2.040 60.018 58.100 -0.205 0.000 1.147 62 Y CB -0.010 38.356 38.460 -0.158 0.000 0.987 62 Y HN 0.319 nan 8.280 nan 0.000 0.509 63 E N 0.034 120.043 120.200 -0.318 0.000 2.051 63 E HA -0.246 4.083 4.350 -0.035 0.000 0.192 63 E C 2.024 177.814 176.600 -1.350 0.000 0.991 63 E CA 1.616 57.551 56.400 -0.775 0.000 0.799 63 E CB -0.194 29.119 29.700 -0.645 0.000 0.748 63 E HN 0.618 nan 8.360 nan 0.000 0.449 64 E N 0.366 120.037 120.200 -0.880 0.000 2.153 64 E HA -0.211 4.118 4.350 -0.035 0.000 0.194 64 E C 2.079 178.470 176.600 -0.348 0.000 0.988 64 E CA 0.784 56.822 56.400 -0.603 0.000 0.811 64 E CB 0.026 29.649 29.700 -0.129 0.000 0.746 64 E HN -0.058 nan 8.360 nan 0.000 0.466 65 R N 0.890 121.190 120.500 -0.334 0.000 2.115 65 R HA -0.044 4.275 4.340 -0.035 0.000 0.226 65 R C 1.875 178.045 176.300 -0.217 0.000 1.100 65 R CA 1.099 57.062 56.100 -0.228 0.000 0.980 65 R CB -0.403 29.752 30.300 -0.242 0.000 0.875 65 R HN 0.183 nan 8.270 nan 0.000 0.445 66 L N -0.647 120.359 121.223 -0.362 0.000 2.109 66 L HA -0.047 4.273 4.340 -0.035 0.000 0.207 66 L C 2.141 179.096 176.870 0.142 0.000 1.086 66 L CA 1.176 55.928 54.840 -0.146 0.000 0.760 66 L CB -0.418 41.439 42.059 -0.338 0.000 0.910 66 L HN 0.189 nan 8.230 nan 0.000 0.437 67 F N -0.063 119.842 119.950 -0.074 0.000 2.134 67 F HA -0.266 4.240 4.527 -0.036 0.000 0.299 67 F C 2.690 178.542 175.800 0.087 0.000 1.097 67 F CA 0.407 58.428 58.000 0.035 0.000 1.264 67 F CB -0.378 38.639 39.000 0.028 0.000 1.001 67 F HN 0.111 nan 8.300 nan 0.000 0.479 68 A N 0.444 123.389 122.820 0.208 0.000 1.855 68 A HA -0.200 4.099 4.320 -0.035 0.000 0.215 68 A C 1.812 179.429 177.584 0.055 0.000 1.191 68 A CA 1.991 54.092 52.037 0.106 0.000 0.613 68 A CB -0.865 18.157 19.000 0.035 0.000 0.829 68 A HN 0.228 nan 8.150 nan 0.000 0.442 69 D N -1.225 119.177 120.400 0.003 0.000 2.133 69 D HA -0.157 4.462 4.640 -0.035 0.000 0.195 69 D C 0.896 177.000 176.300 -0.327 0.000 0.997 69 D CA 1.496 55.384 54.000 -0.187 0.000 0.840 69 D CB -0.307 40.343 40.800 -0.250 0.000 0.947 69 D HN 0.648 nan 8.370 nan 0.000 0.452 70 Y N -0.564 119.801 120.300 0.107 0.000 2.607 70 Y HA 0.503 5.032 4.550 -0.034 0.000 0.266 70 Y C 0.843 176.914 175.900 0.285 0.000 1.178 70 Y CA -0.105 58.099 58.100 0.175 0.000 1.226 70 Y CB 0.022 38.599 38.460 0.195 0.000 1.144 70 Y HN -0.085 nan 8.280 nan 0.000 0.528 71 A N -0.125 122.866 122.820 0.284 0.000 2.610 71 A HA -0.336 3.963 4.320 -0.035 0.000 0.299 71 A C -0.209 177.517 177.584 0.237 0.000 1.487 71 A CA 0.297 52.466 52.037 0.220 0.000 0.743 71 A CB -2.721 16.379 19.000 0.167 0.000 1.070 71 A HN 0.474 nan 8.150 nan 0.000 0.439 72 Y N 0.464 120.786 120.300 0.036 0.000 2.605 72 Y HA 0.370 4.899 4.550 -0.035 0.000 0.336 72 Y C -0.927 174.764 175.900 -0.349 0.000 1.111 72 Y CA -1.034 56.852 58.100 -0.357 0.000 1.422 72 Y CB 0.476 38.714 38.460 -0.371 0.000 1.193 72 Y HN 0.296 nan 8.280 nan 0.000 0.526 73 P HA -0.194 nan 4.420 nan 0.000 0.216 73 P C 0.360 177.246 177.300 -0.690 0.000 1.150 73 P CA 1.713 64.454 63.100 -0.597 0.000 0.843 73 P CB 0.376 31.782 31.700 -0.491 0.000 0.787 74 E N -1.255 118.212 120.200 -1.220 0.000 2.370 74 E HA 0.236 4.565 4.350 -0.035 0.000 0.194 74 E C 1.513 177.790 176.600 -0.538 0.000 1.057 74 E CA -0.114 55.823 56.400 -0.772 0.000 1.011 74 E CB -0.471 28.838 29.700 -0.651 0.000 1.132 74 E HN 0.156 nan 8.360 nan 0.000 0.450 75 A N 0.584 123.121 122.820 -0.471 0.000 1.908 75 A HA -0.186 4.114 4.320 -0.035 0.000 0.218 75 A C 2.324 179.900 177.584 -0.014 0.000 1.181 75 A CA 1.935 53.855 52.037 -0.194 0.000 0.627 75 A CB -0.633 18.368 19.000 0.002 0.000 0.818 75 A HN 0.233 nan 8.150 nan 0.000 0.445 76 T N -0.740 113.786 114.554 -0.046 0.000 2.607 76 T HA -0.209 4.121 4.350 -0.035 0.000 0.267 76 T C 2.098 176.807 174.700 0.016 0.000 1.049 76 T CA 1.856 63.955 62.100 -0.001 0.000 1.162 76 T CB -0.257 68.593 68.868 -0.029 0.000 0.863 76 T HN 0.617 nan 8.240 nan 0.000 0.424 77 R N -0.349 120.139 120.500 -0.020 0.000 2.073 77 R HA -0.148 4.171 4.340 -0.035 0.000 0.234 77 R C 2.344 178.664 176.300 0.034 0.000 1.134 77 R CA 2.011 58.106 56.100 -0.008 0.000 0.952 77 R CB -0.454 29.817 30.300 -0.047 0.000 0.850 77 R HN 0.612 nan 8.270 nan 0.000 0.433 78 H N 0.070 119.107 119.070 -0.054 0.000 2.319 78 H HA -0.144 4.392 4.556 -0.035 0.000 0.299 78 H C 2.104 177.363 175.328 -0.115 0.000 1.092 78 H CA 2.154 58.169 56.048 -0.055 0.000 1.302 78 H CB 0.129 29.874 29.762 -0.029 0.000 1.373 78 H HN 0.154 nan 8.280 nan 0.000 0.497 79 K N 0.218 120.751 120.400 0.221 0.000 2.147 79 K HA -0.194 4.106 4.320 -0.035 0.000 0.205 79 K C 2.108 178.794 176.600 0.143 0.000 1.049 79 K CA 1.670 58.075 56.287 0.197 0.000 0.936 79 K CB 0.097 32.723 32.500 0.210 0.000 0.722 79 K HN 0.199 nan 8.250 nan 0.000 0.446 80 E N 1.128 121.388 120.200 0.100 0.000 2.152 80 E HA -0.098 4.231 4.350 -0.035 0.000 0.192 80 E C 1.727 178.380 176.600 0.088 0.000 0.983 80 E CA 1.089 57.537 56.400 0.081 0.000 0.818 80 E CB -0.132 29.600 29.700 0.054 0.000 0.758 80 E HN 0.411 nan 8.360 nan 0.000 0.467 81 I N -0.178 120.439 120.570 0.079 0.000 2.252 81 I HA -0.274 3.876 4.170 -0.035 0.000 0.245 81 I C 2.173 178.393 176.117 0.172 0.000 1.102 81 I CA 1.369 62.742 61.300 0.121 0.000 1.385 81 I CB -0.346 37.697 38.000 0.072 0.000 1.064 81 I HN 0.287 nan 8.210 nan 0.000 0.414 82 H N -0.080 118.986 119.070 -0.007 0.000 2.319 82 H HA -0.212 4.323 4.556 -0.035 0.000 0.299 82 H C 2.484 177.763 175.328 -0.081 0.000 1.092 82 H CA 1.277 57.123 56.048 -0.337 0.000 1.302 82 H CB 0.013 29.521 29.762 -0.424 0.000 1.373 82 H HN 0.184 nan 8.280 nan 0.000 0.497 83 R N 1.293 121.886 120.500 0.156 0.000 2.083 83 R HA -0.140 4.179 4.340 -0.035 0.000 0.237 83 R C 2.265 178.596 176.300 0.053 0.000 1.137 83 R CA 1.425 57.591 56.100 0.109 0.000 0.951 83 R CB -0.026 30.329 30.300 0.091 0.000 0.851 83 R HN 0.309 nan 8.270 nan 0.000 0.434 84 R N -0.684 119.849 120.500 0.056 0.000 2.096 84 R HA -0.160 4.159 4.340 -0.035 0.000 0.235 84 R C 2.206 178.471 176.300 -0.059 0.000 1.127 84 R CA 1.567 57.676 56.100 0.014 0.000 0.968 84 R CB -0.451 29.884 30.300 0.059 0.000 0.861 84 R HN 0.234 nan 8.270 nan 0.000 0.440 85 F N 1.114 120.907 119.950 -0.263 0.000 2.186 85 F HA -0.147 4.355 4.527 -0.042 0.000 0.299 85 F C 2.014 177.570 175.800 -0.406 0.000 1.090 85 F CA 0.974 58.632 58.000 -0.570 0.000 1.307 85 F CB -0.224 38.107 39.000 -1.115 0.000 1.019 85 F HN -0.288 nan 8.300 nan 0.000 0.489 86 V N 0.186 119.971 119.914 -0.214 0.000 2.343 86 V HA -0.298 3.801 4.120 -0.035 0.000 0.247 86 V C 2.408 178.318 176.094 -0.307 0.000 1.051 86 V CA 2.237 64.391 62.300 -0.244 0.000 1.036 86 V CB -0.659 31.153 31.823 -0.018 0.000 0.654 86 V HN 0.352 nan 8.190 nan 0.000 0.451 87 E N -0.223 119.840 120.200 -0.228 0.000 2.085 87 E HA -0.222 4.108 4.350 -0.035 0.000 0.194 87 E C 2.275 178.682 176.600 -0.322 0.000 0.994 87 E CA 1.880 58.159 56.400 -0.203 0.000 0.801 87 E CB -0.098 29.524 29.700 -0.130 0.000 0.743 87 E HN 0.618 nan 8.360 nan 0.000 0.453 88 T N 0.190 114.449 114.554 -0.492 0.000 2.777 88 T HA -0.116 4.213 4.350 -0.035 0.000 0.266 88 T C 1.916 175.999 174.700 -1.028 0.000 1.040 88 T CA 1.150 62.793 62.100 -0.761 0.000 1.141 88 T CB -0.119 68.210 68.868 -0.898 0.000 0.868 88 T HN 0.016 nan 8.240 nan 0.000 0.444 89 V N 1.589 120.910 119.914 -0.988 0.000 2.490 89 V HA -0.097 4.003 4.120 -0.035 0.000 0.250 89 V C 2.413 178.436 176.094 -0.117 0.000 1.061 89 V CA 1.331 63.278 62.300 -0.589 0.000 1.064 89 V CB -0.679 30.744 31.823 -0.666 0.000 0.670 89 V HN 0.458 nan 8.190 nan 0.000 0.461 90 L N -0.706 120.404 121.223 -0.189 0.000 2.141 90 L HA -0.141 4.178 4.340 -0.035 0.000 0.209 90 L C 2.551 179.407 176.870 -0.023 0.000 1.094 90 L CA 1.466 56.273 54.840 -0.054 0.000 0.763 90 L CB -0.506 41.503 42.059 -0.083 0.000 0.908 90 L HN 0.308 nan 8.230 nan 0.000 0.437 91 K N -0.808 119.534 120.400 -0.096 0.000 2.031 91 K HA -0.158 4.142 4.320 -0.035 0.000 0.205 91 K C 2.000 178.662 176.600 0.103 0.000 1.049 91 K CA 1.236 57.506 56.287 -0.029 0.000 0.939 91 K CB -0.201 32.251 32.500 -0.080 0.000 0.717 91 K HN 0.205 nan 8.250 nan 0.000 0.438 92 W N 2.048 123.318 121.300 -0.051 0.000 2.342 92 W HA -0.158 4.496 4.660 -0.010 0.000 0.297 92 W C 1.972 178.332 176.519 -0.265 0.000 1.213 92 W CA 0.801 58.078 57.345 -0.114 0.000 1.251 92 W CB -0.876 28.558 29.460 -0.043 0.000 1.136 92 W HN 0.328 nan 8.180 nan 0.000 0.526 93 E N 0.692 120.937 120.200 0.076 0.000 2.085 93 E HA -0.231 4.098 4.350 -0.035 0.000 0.194 93 E C 1.941 178.497 176.600 -0.073 0.000 0.994 93 E CA 1.759 58.123 56.400 -0.060 0.000 0.801 93 E CB -0.079 29.765 29.700 0.239 0.000 0.743 93 E HN 0.208 nan 8.360 nan 0.000 0.453 94 K N -0.018 120.376 120.400 -0.011 0.000 2.148 94 K HA -0.129 4.170 4.320 -0.035 0.000 0.204 94 K C 2.251 178.829 176.600 -0.037 0.000 1.050 94 K CA 1.162 57.439 56.287 -0.016 0.000 0.942 94 K CB -0.034 32.467 32.500 0.002 0.000 0.724 94 K HN 0.246 nan 8.250 nan 0.000 0.446 95 Q N 0.529 120.303 119.800 -0.043 0.000 2.364 95 Q HA -0.052 4.267 4.340 -0.035 0.000 0.207 95 Q C 1.922 177.862 176.000 -0.099 0.000 0.970 95 Q CA 0.786 56.555 55.803 -0.057 0.000 0.888 95 Q CB 0.032 28.743 28.738 -0.046 0.000 0.951 95 Q HN 0.395 nan 8.270 nan 0.000 0.469 96 L N -0.158 120.975 121.223 -0.150 0.000 2.395 96 L HA 0.005 4.324 4.340 -0.035 0.000 0.218 96 L C 2.398 179.212 176.870 -0.094 0.000 1.130 96 L CA 0.294 55.038 54.840 -0.161 0.000 0.826 96 L CB -0.525 41.376 42.059 -0.263 0.000 0.941 96 L HN 0.108 nan 8.230 nan 0.000 0.451 97 A N 0.648 123.427 122.820 -0.069 0.000 1.917 97 A HA -0.138 4.161 4.320 -0.035 0.000 0.219 97 A C 2.119 179.681 177.584 -0.036 0.000 1.182 97 A CA 2.115 54.127 52.037 -0.041 0.000 0.633 97 A CB -0.349 18.634 19.000 -0.028 0.000 0.819 97 A HN 0.402 nan 8.150 nan 0.000 0.448 98 A N -1.308 121.488 122.820 -0.039 0.000 2.571 98 A HA 0.552 4.852 4.320 -0.035 0.000 0.274 98 A C 1.071 178.632 177.584 -0.039 0.000 1.196 98 A CA 0.580 52.598 52.037 -0.033 0.000 0.957 98 A CB -0.474 18.511 19.000 -0.025 0.000 1.150 98 A HN 0.773 nan 8.150 nan 0.000 0.539 99 G N 0.353 109.121 108.800 -0.054 0.000 2.599 99 G HA2 0.449 4.389 3.960 -0.035 0.000 0.264 99 G HA3 0.449 4.389 3.960 -0.035 0.000 0.264 99 G C -0.459 174.409 174.900 -0.053 0.000 1.200 99 G CA 0.195 45.260 45.100 -0.060 0.000 0.896 99 G HN 0.441 nan 8.290 nan 0.000 0.536 100 D N -0.965 119.405 120.400 -0.050 0.000 2.467 100 D HA 0.426 5.045 4.640 -0.035 0.000 0.245 100 D C -2.216 174.056 176.300 -0.047 0.000 1.038 100 D CA -1.925 52.050 54.000 -0.042 0.000 1.038 100 D CB 0.915 41.695 40.800 -0.033 0.000 1.278 100 D HN 0.070 nan 8.370 nan 0.000 0.564 101 P HA -0.184 nan 4.420 nan 0.000 0.219 101 P C 0.959 178.238 177.300 -0.035 0.000 1.144 101 P CA 1.305 64.381 63.100 -0.039 0.000 0.806 101 P CB 0.212 31.889 31.700 -0.038 0.000 0.771 102 E N -0.436 119.743 120.200 -0.034 0.000 2.072 102 E HA -0.107 4.222 4.350 -0.035 0.000 0.190 102 E C 1.703 178.273 176.600 -0.050 0.000 0.982 102 E CA 0.936 57.317 56.400 -0.032 0.000 0.803 102 E CB -0.258 29.426 29.700 -0.027 0.000 0.755 102 E HN -0.022 nan 8.360 nan 0.000 0.453 103 V N 0.855 120.730 119.914 -0.065 0.000 2.515 103 V HA -0.201 3.898 4.120 -0.035 0.000 0.250 103 V C 2.394 178.412 176.094 -0.126 0.000 1.058 103 V CA 1.157 63.400 62.300 -0.097 0.000 1.064 103 V CB -0.066 31.699 31.823 -0.097 0.000 0.675 103 V HN 0.201 nan 8.190 nan 0.000 0.461 104 V N -0.720 119.136 119.914 -0.097 0.000 2.358 104 V HA -0.261 3.838 4.120 -0.035 0.000 0.246 104 V C 2.497 178.557 176.094 -0.057 0.000 1.047 104 V CA 1.745 63.992 62.300 -0.087 0.000 1.035 104 V CB -0.567 31.229 31.823 -0.046 0.000 0.658 104 V HN 0.400 nan 8.190 nan 0.000 0.452 105 M N -0.190 119.392 119.600 -0.031 0.000 2.175 105 M HA -0.118 4.341 4.480 -0.035 0.000 0.264 105 M C 2.255 178.530 176.300 -0.042 0.000 1.063 105 M CA 1.849 57.150 55.300 0.002 0.000 1.119 105 M CB -1.672 30.942 32.600 0.024 0.000 1.377 105 M HN 0.404 nan 8.290 nan 0.000 0.415 106 T N 0.258 114.760 114.554 -0.087 0.000 2.777 106 T HA -0.092 4.237 4.350 -0.035 0.000 0.266 106 T C 1.826 176.381 174.700 -0.241 0.000 1.040 106 T CA 1.897 63.922 62.100 -0.125 0.000 1.141 106 T CB -0.361 68.433 68.868 -0.124 0.000 0.868 106 T HN 0.391 nan 8.240 nan 0.000 0.444 107 T N 2.602 116.958 114.554 -0.331 0.000 2.746 107 T HA 0.014 4.343 4.350 -0.035 0.000 0.267 107 T C 1.939 176.415 174.700 -0.372 0.000 1.039 107 T CA 0.838 62.580 62.100 -0.596 0.000 1.142 107 T CB -0.531 68.040 68.868 -0.494 0.000 0.866 107 T HN 0.233 nan 8.240 nan 0.000 0.444 108 L N 0.839 121.991 121.223 -0.117 0.000 2.079 108 L HA -0.168 4.151 4.340 -0.035 0.000 0.210 108 L C 2.676 179.567 176.870 0.035 0.000 1.081 108 L CA 1.485 56.344 54.840 0.032 0.000 0.752 108 L CB -0.136 41.973 42.059 0.084 0.000 0.896 108 L HN 0.071 nan 8.230 nan 0.000 0.433 109 R N -0.066 120.423 120.500 -0.018 0.000 2.092 109 R HA -0.048 4.271 4.340 -0.035 0.000 0.231 109 R C 2.184 178.516 176.300 0.053 0.000 1.119 109 R CA 1.209 57.319 56.100 0.017 0.000 0.970 109 R CB -1.295 29.004 30.300 -0.002 0.000 0.864 109 R HN 0.534 nan 8.270 nan 0.000 0.440 110 G N 1.228 110.004 108.800 -0.041 0.000 2.402 110 G HA2 -0.185 3.754 3.960 -0.035 0.000 0.216 110 G HA3 -0.185 3.754 3.960 -0.035 0.000 0.216 110 G C 1.643 176.802 174.900 0.431 0.000 1.162 110 G CA 0.239 45.402 45.100 0.105 0.000 0.777 110 G HN 0.156 nan 8.290 nan 0.000 0.539 111 L N 0.197 121.631 121.223 0.352 0.000 2.012 111 L HA -0.115 4.204 4.340 -0.035 0.000 0.210 111 L C 3.017 180.172 176.870 0.475 0.000 1.073 111 L CA 0.662 55.888 54.840 0.643 0.000 0.748 111 L CB -0.482 41.882 42.059 0.508 0.000 0.891 111 L HN 0.098 nan 8.230 nan 0.000 0.431 112 V N -0.452 119.640 119.914 0.295 0.000 2.307 112 V HA -0.285 3.814 4.120 -0.035 0.000 0.245 112 V C 2.111 178.316 176.094 0.186 0.000 1.045 112 V CA 1.893 64.317 62.300 0.207 0.000 1.024 112 V CB -0.509 31.389 31.823 0.125 0.000 0.651 112 V HN 0.412 nan 8.190 nan 0.000 0.449 113 D N -1.252 119.269 120.400 0.201 0.000 2.104 113 D HA -0.224 4.395 4.640 -0.035 0.000 0.194 113 D C 1.682 178.093 176.300 0.186 0.000 0.994 113 D CA 1.509 55.608 54.000 0.165 0.000 0.830 113 D CB -0.290 40.618 40.800 0.179 0.000 0.959 113 D HN 0.627 nan 8.370 nan 0.000 0.452 114 W N 0.825 122.200 121.300 0.124 0.000 2.379 114 W HA -0.142 4.491 4.660 -0.045 0.000 0.307 114 W C 2.103 178.583 176.519 -0.067 0.000 1.200 114 W CA 0.836 58.188 57.345 0.013 0.000 1.297 114 W CB -0.508 28.918 29.460 -0.056 0.000 1.140 114 W HN -0.027 nan 8.180 nan 0.000 0.507 115 L N 0.404 121.792 121.223 0.276 0.000 1.989 115 L HA -0.221 4.098 4.340 -0.035 0.000 0.211 115 L C 2.326 179.145 176.870 -0.085 0.000 1.071 115 L CA 2.176 57.103 54.840 0.145 0.000 0.749 115 L CB -1.422 40.806 42.059 0.283 0.000 0.890 115 L HN -0.022 nan 8.230 nan 0.000 0.431 116 V N 0.007 119.884 119.914 -0.062 0.000 2.343 116 V HA -0.317 3.782 4.120 -0.035 0.000 0.247 116 V C 2.394 178.371 176.094 -0.195 0.000 1.051 116 V CA 1.996 64.215 62.300 -0.135 0.000 1.036 116 V CB -0.961 30.802 31.823 -0.100 0.000 0.654 116 V HN 0.656 nan 8.190 nan 0.000 0.451 117 N N -0.204 118.371 118.700 -0.208 0.000 2.106 117 N HA -0.231 4.488 4.740 -0.035 0.000 0.188 117 N C 1.899 177.201 175.510 -0.346 0.000 1.029 117 N CA 1.888 54.791 53.050 -0.245 0.000 0.848 117 N CB -0.284 38.068 38.487 -0.225 0.000 1.007 117 N HN 0.636 nan 8.380 nan 0.000 0.423 118 H N 0.080 118.756 119.070 -0.658 0.000 2.290 118 H HA 0.001 4.535 4.556 -0.036 0.000 0.298 118 H C 1.904 177.000 175.328 -0.386 0.000 1.087 118 H CA 2.189 57.793 56.048 -0.740 0.000 1.291 118 H CB -0.362 28.569 29.762 -1.384 0.000 1.369 118 H HN 0.293 nan 8.280 nan 0.000 0.492 119 I N -0.315 120.043 120.570 -0.353 0.000 2.163 119 I HA -0.312 3.837 4.170 -0.035 0.000 0.243 119 I C 2.441 178.404 176.117 -0.256 0.000 1.085 119 I CA 1.680 62.808 61.300 -0.286 0.000 1.347 119 I CB -0.294 37.531 38.000 -0.290 0.000 1.044 119 I HN 0.351 nan 8.210 nan 0.000 0.408 120 M N -0.158 119.295 119.600 -0.244 0.000 2.229 120 M HA -0.185 4.274 4.480 -0.035 0.000 0.264 120 M C 2.278 178.457 176.300 -0.202 0.000 1.063 120 M CA 1.596 56.776 55.300 -0.200 0.000 1.114 120 M CB -0.128 32.364 32.600 -0.180 0.000 1.387 120 M HN 0.151 nan 8.290 nan 0.000 0.420 121 K N -0.587 119.664 120.400 -0.248 0.000 2.350 121 K HA -0.005 4.294 4.320 -0.035 0.000 0.196 121 K C 1.493 177.936 176.600 -0.262 0.000 1.084 121 K CA 0.458 56.610 56.287 -0.224 0.000 0.967 121 K CB 0.607 32.986 32.500 -0.202 0.000 0.950 121 K HN 0.081 nan 8.250 nan 0.000 0.512 122 E N 0.890 120.848 120.200 -0.404 0.000 2.134 122 E HA -0.039 4.290 4.350 -0.035 0.000 0.194 122 E C 1.398 177.808 176.600 -0.318 0.000 0.937 122 E CA 0.612 56.746 56.400 -0.442 0.000 0.874 122 E CB -0.130 29.109 29.700 -0.769 0.000 0.853 122 E HN 0.223 nan 8.360 nan 0.000 0.471 123 D N 1.448 121.617 120.400 -0.385 0.000 2.178 123 D HA -0.146 4.473 4.640 -0.035 0.000 0.201 123 D C 1.801 177.587 176.300 -0.858 0.000 0.980 123 D CA 1.050 54.783 54.000 -0.445 0.000 0.842 123 D CB -0.051 40.713 40.800 -0.060 0.000 0.948 123 D HN -0.041 nan 8.370 nan 0.000 0.472 124 K N 1.337 121.483 120.400 -0.424 0.000 2.209 124 K HA -0.082 4.217 4.320 -0.035 0.000 0.204 124 K C 1.627 178.089 176.600 -0.232 0.000 1.048 124 K CA 0.972 57.083 56.287 -0.294 0.000 0.940 124 K CB 0.047 32.441 32.500 -0.177 0.000 0.729 124 K HN 0.027 nan 8.250 nan 0.000 0.451 125 K N -0.653 119.633 120.400 -0.190 0.000 2.211 125 K HA -0.143 4.157 4.320 -0.035 0.000 0.203 125 K C 1.623 178.278 176.600 0.092 0.000 1.050 125 K CA 1.411 57.687 56.287 -0.018 0.000 0.945 125 K CB -0.184 32.347 32.500 0.051 0.000 0.732 125 K HN 0.395 nan 8.250 nan 0.000 0.451 126 Y N -0.091 120.222 120.300 0.022 0.000 2.500 126 Y HA 0.213 4.742 4.550 -0.035 0.000 0.270 126 Y C 1.732 177.626 175.900 -0.009 0.000 1.134 126 Y CA -0.394 57.603 58.100 -0.171 0.000 1.293 126 Y CB -0.603 37.460 38.460 -0.661 0.000 1.063 126 Y HN 0.034 nan 8.280 nan 0.000 0.534 127 E N 1.601 121.890 120.200 0.149 0.000 2.023 127 E HA -0.248 4.081 4.350 -0.035 0.000 0.196 127 E C 2.380 179.070 176.600 0.150 0.000 1.003 127 E CA 1.852 58.361 56.400 0.180 0.000 0.809 127 E CB -0.310 29.419 29.700 0.049 0.000 0.755 127 E HN 0.484 nan 8.360 nan 0.000 0.449 128 A N 0.217 123.110 122.820 0.120 0.000 1.883 128 A HA -0.237 4.062 4.320 -0.035 0.000 0.217 128 A C 2.147 179.796 177.584 0.109 0.000 1.186 128 A CA 1.772 53.867 52.037 0.096 0.000 0.624 128 A CB -1.201 17.854 19.000 0.091 0.000 0.822 128 A HN 0.645 nan 8.150 nan 0.000 0.444 129 Y N 0.456 120.803 120.300 0.078 0.000 2.081 129 Y HA -0.225 4.304 4.550 -0.035 0.000 0.280 129 Y C 2.025 177.939 175.900 0.023 0.000 1.163 129 Y CA 2.219 60.373 58.100 0.090 0.000 1.135 129 Y CB -0.279 38.293 38.460 0.188 0.000 0.970 129 Y HN 0.229 nan 8.280 nan 0.000 0.498 130 L N -0.655 120.615 121.223 0.080 0.000 2.109 130 L HA -0.143 4.177 4.340 -0.035 0.000 0.207 130 L C 2.630 179.387 176.870 -0.190 0.000 1.086 130 L CA 1.100 55.853 54.840 -0.143 0.000 0.760 130 L CB -0.512 41.489 42.059 -0.096 0.000 0.910 130 L HN 0.112 nan 8.230 nan 0.000 0.437 131 R N 0.704 121.164 120.500 -0.068 0.000 2.083 131 R HA -0.196 4.124 4.340 -0.035 0.000 0.237 131 R C 2.042 178.293 176.300 -0.083 0.000 1.137 131 R CA 1.885 57.952 56.100 -0.056 0.000 0.951 131 R CB -0.266 30.032 30.300 -0.003 0.000 0.851 131 R HN 0.537 nan 8.270 nan 0.000 0.434 132 E N 0.139 120.282 120.200 -0.095 0.000 2.516 132 E HA -0.148 4.181 4.350 -0.035 0.000 0.199 132 E C 0.996 177.522 176.600 -0.122 0.000 1.069 132 E CA 0.685 57.029 56.400 -0.093 0.000 0.876 132 E CB 0.058 29.709 29.700 -0.082 0.000 0.843 132 E HN 0.245 nan 8.360 nan 0.000 0.530 133 R N -0.172 120.221 120.500 -0.179 0.000 2.509 133 R HA 0.176 4.495 4.340 -0.035 0.000 0.300 133 R C 0.639 176.884 176.300 -0.092 0.000 0.985 133 R CA 0.349 56.365 56.100 -0.139 0.000 1.092 133 R CB 1.036 31.215 30.300 -0.200 0.000 1.237 133 R HN 0.318 nan 8.270 nan 0.000 0.546 134 G N 0.785 109.526 108.800 -0.098 0.000 2.159 134 G HA2 -0.253 3.686 3.960 -0.035 0.000 0.256 134 G HA3 -0.253 3.686 3.960 -0.035 0.000 0.256 134 G C 0.232 175.080 174.900 -0.086 0.000 0.977 134 G CA 0.071 45.140 45.100 -0.053 0.000 0.652 134 G HN 0.128 nan 8.290 nan 0.000 0.531 135 V N 1.045 120.831 119.914 -0.213 0.000 2.834 135 V HA 0.724 4.823 4.120 -0.035 0.000 0.301 135 V C 0.907 176.955 176.094 -0.076 0.000 1.066 135 V CA 0.526 62.703 62.300 -0.205 0.000 1.052 135 V CB 1.508 33.099 31.823 -0.387 0.000 1.021 135 V HN 1.235 nan 8.190 nan 0.000 0.480 136 S N 0.000 115.689 115.700 -0.019 0.000 2.498 136 S HA 0.000 4.449 4.470 -0.035 0.000 0.327 136 S CA 0.000 58.212 58.200 0.020 0.000 1.107 136 S CB 0.000 63.212 63.200 0.020 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517