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 1ooi_1_X DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGcAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKc DATA SEQUENCE VSLMAGTVNK KGEFNAPKAL AQLPHLVPPE MMEMSRKSVE AcRDTHKQFK DATA SEQUENCE EScERVYQTA KcFSENADGQ FMWP 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 2 T N 0.894 115.474 114.554 0.043 0.000 2.934 2 T HA 0.406 4.757 4.350 0.001 0.000 0.283 2 T C 0.653 175.396 174.700 0.072 0.000 1.005 2 T CA -0.734 61.390 62.100 0.040 0.000 1.041 2 T CB 1.351 70.240 68.868 0.036 0.000 1.042 2 T HN 0.815 nan 8.240 nan 0.000 0.505 3 M N 0.481 120.118 119.600 0.062 0.000 2.358 3 M HA -0.020 4.461 4.480 0.001 0.000 0.264 3 M C 1.971 178.357 176.300 0.142 0.000 1.064 3 M CA 1.417 56.783 55.300 0.111 0.000 1.093 3 M CB -1.116 31.530 32.600 0.075 0.000 1.401 3 M HN 0.825 nan 8.290 nan 0.000 0.440 4 E N -0.057 120.194 120.200 0.085 0.000 2.046 4 E HA -0.191 4.160 4.350 0.001 0.000 0.190 4 E C 1.890 178.525 176.600 0.059 0.000 0.982 4 E CA 1.469 57.906 56.400 0.061 0.000 0.800 4 E CB -0.188 29.534 29.700 0.036 0.000 0.756 4 E HN 0.711 nan 8.360 nan 0.000 0.449 5 Q N -0.591 119.250 119.800 0.069 0.000 2.170 5 Q HA -0.137 4.204 4.340 0.001 0.000 0.203 5 Q C 2.030 178.083 176.000 0.088 0.000 0.976 5 Q CA 1.289 57.127 55.803 0.058 0.000 0.858 5 Q CB -0.279 28.490 28.738 0.052 0.000 0.907 5 Q HN 0.213 nan 8.270 nan 0.000 0.433 6 F N 1.061 120.998 119.950 -0.022 0.000 2.102 6 F HA -0.216 4.312 4.527 0.001 0.000 0.298 6 F C 1.815 177.594 175.800 -0.036 0.000 1.105 6 F CA 0.956 58.937 58.000 -0.031 0.000 1.239 6 F CB -0.290 38.694 39.000 -0.026 0.000 0.991 6 F HN 0.066 nan 8.300 nan 0.000 0.474 7 L N 0.204 121.372 121.223 -0.092 0.000 2.017 7 L HA -0.154 4.187 4.340 0.001 0.000 0.208 7 L C 2.344 179.115 176.870 -0.165 0.000 1.073 7 L CA 2.432 57.165 54.840 -0.178 0.000 0.745 7 L CB -1.460 40.577 42.059 -0.036 0.000 0.894 7 L HN 0.187 nan 8.230 nan 0.000 0.432 8 T N -0.838 113.661 114.554 -0.092 0.000 2.720 8 T HA -0.185 4.166 4.350 0.001 0.000 0.268 8 T C 2.085 176.720 174.700 -0.108 0.000 1.037 8 T CA 1.680 63.734 62.100 -0.076 0.000 1.144 8 T CB -0.418 68.426 68.868 -0.040 0.000 0.864 8 T HN 0.677 nan 8.240 nan 0.000 0.444 9 S N 1.933 117.551 115.700 -0.137 0.000 2.368 9 S HA -0.044 4.427 4.470 0.001 0.000 0.225 9 S C 2.124 176.591 174.600 -0.222 0.000 1.030 9 S CA 0.904 59.012 58.200 -0.154 0.000 0.999 9 S CB -0.902 62.220 63.200 -0.129 0.000 0.844 9 S HN 0.470 nan 8.310 nan 0.000 0.459 10 L N 1.434 122.446 121.223 -0.352 0.000 2.042 10 L HA -0.147 4.194 4.340 0.001 0.000 0.210 10 L C 2.389 179.148 176.870 -0.185 0.000 1.076 10 L CA 1.764 56.393 54.840 -0.350 0.000 0.749 10 L CB -0.795 40.992 42.059 -0.454 0.000 0.893 10 L HN 0.304 nan 8.230 nan 0.000 0.432 11 D N -0.502 119.815 120.400 -0.139 0.000 2.183 11 D HA -0.115 4.526 4.640 0.001 0.000 0.203 11 D C 2.359 178.630 176.300 -0.048 0.000 0.969 11 D CA 1.114 55.072 54.000 -0.071 0.000 0.842 11 D CB -0.040 40.726 40.800 -0.057 0.000 0.957 11 D HN 0.322 nan 8.370 nan 0.000 0.484 12 M N -0.027 119.535 119.600 -0.063 0.000 2.099 12 M HA -0.052 4.429 4.480 0.001 0.000 0.262 12 M C 2.312 178.592 176.300 -0.035 0.000 1.067 12 M CA 1.035 56.309 55.300 -0.043 0.000 1.124 12 M CB -0.230 32.341 32.600 -0.049 0.000 1.353 12 M HN -0.047 nan 8.290 nan 0.000 0.410 13 I N 0.061 120.591 120.570 -0.067 0.000 2.163 13 I HA -0.337 3.834 4.170 0.001 0.000 0.243 13 I C 2.796 178.911 176.117 -0.002 0.000 1.085 13 I CA 1.479 62.737 61.300 -0.070 0.000 1.347 13 I CB -0.511 37.397 38.000 -0.155 0.000 1.044 13 I HN 0.330 nan 8.210 nan 0.000 0.408 14 R N 1.067 121.590 120.500 0.038 0.000 2.096 14 R HA -0.187 4.154 4.340 0.001 0.000 0.235 14 R C 2.433 178.835 176.300 0.172 0.000 1.127 14 R CA 1.997 58.215 56.100 0.197 0.000 0.968 14 R CB -0.234 30.171 30.300 0.175 0.000 0.861 14 R HN 0.488 nan 8.270 nan 0.000 0.440 15 S N -0.802 114.946 115.700 0.080 0.000 2.402 15 S HA -0.043 4.428 4.470 0.001 0.000 0.229 15 S C 2.071 176.713 174.600 0.071 0.000 1.021 15 S CA 0.890 59.128 58.200 0.063 0.000 0.974 15 S CB -0.442 62.773 63.200 0.026 0.000 0.800 15 S HN 0.520 nan 8.310 nan 0.000 0.484 16 G N 0.046 108.885 108.800 0.066 0.000 2.408 16 G HA2 -0.091 3.870 3.960 0.001 0.000 0.215 16 G HA3 -0.091 3.870 3.960 0.001 0.000 0.215 16 G C 1.440 176.404 174.900 0.107 0.000 1.156 16 G CA 0.896 46.032 45.100 0.060 0.000 0.793 16 G HN 0.619 nan 8.290 nan 0.000 0.535 17 c N 0.372 119.082 118.600 0.183 0.000 2.507 17 c HA 0.428 4.999 4.570 0.001 0.000 0.280 17 c C 3.427 177.814 174.090 0.495 0.000 1.345 17 c CA 0.368 56.890 56.329 0.321 0.000 1.736 17 c CB -0.524 42.126 42.510 0.233 0.000 2.060 17 c HN 0.548 nan 8.230 nan 0.000 0.498 18 A N 2.304 125.388 122.820 0.440 0.000 1.884 18 A HA -0.197 4.124 4.320 0.001 0.000 0.219 18 A C 0.103 177.821 177.584 0.224 0.000 1.197 18 A CA 2.420 54.643 52.037 0.311 0.000 0.637 18 A CB -2.062 17.019 19.000 0.136 0.000 0.827 18 A HN 0.441 nan 8.150 nan 0.000 0.450 19 P HA -0.207 nan 4.420 nan 0.000 0.217 19 P C 0.983 178.250 177.300 -0.054 0.000 1.151 19 P CA 1.846 64.964 63.100 0.029 0.000 0.849 19 P CB -0.156 31.550 31.700 0.011 0.000 0.787 20 K N -2.169 118.127 120.400 -0.173 0.000 2.362 20 K HA -0.019 4.302 4.320 0.001 0.000 0.200 20 K C 0.398 176.563 176.600 -0.725 0.000 1.046 20 K CA 0.729 56.689 56.287 -0.545 0.000 0.952 20 K CB -0.225 31.720 32.500 -0.924 0.000 0.753 20 K HN 0.243 nan 8.250 nan 0.000 0.466 21 F N 0.350 120.341 119.950 0.068 0.000 2.598 21 F HA 0.335 4.862 4.527 0.001 0.000 0.327 21 F C -0.004 175.810 175.800 0.023 0.000 1.057 21 F CA -1.346 56.686 58.000 0.054 0.000 0.957 21 F CB 1.137 40.190 39.000 0.089 0.000 1.278 21 F HN -0.400 nan 8.300 nan 0.000 0.484 22 K N 2.680 123.209 120.400 0.215 0.000 2.299 22 K HA 0.621 4.942 4.320 0.001 0.000 0.268 22 K C -1.734 174.915 176.600 0.082 0.000 1.075 22 K CA -0.091 56.259 56.287 0.105 0.000 0.936 22 K CB 0.166 32.707 32.500 0.068 0.000 1.228 22 K HN 0.634 nan 8.250 nan 0.000 0.454 23 L N 3.304 124.553 121.223 0.043 0.000 2.341 23 L HA 0.498 4.839 4.340 0.001 0.000 0.267 23 L C -0.388 176.460 176.870 -0.037 0.000 1.009 23 L CA -1.185 53.646 54.840 -0.015 0.000 0.819 23 L CB 2.126 44.136 42.059 -0.081 0.000 1.323 23 L HN 0.410 nan 8.230 nan 0.000 0.425 24 K N 0.494 120.863 120.400 -0.053 0.000 2.227 24 K HA 0.260 4.581 4.320 0.001 0.000 0.280 24 K C 0.530 177.076 176.600 -0.089 0.000 1.041 24 K CA -0.410 55.839 56.287 -0.063 0.000 0.905 24 K CB 1.666 34.126 32.500 -0.066 0.000 1.068 24 K HN 0.566 nan 8.250 nan 0.000 0.470 25 T N 2.162 116.669 114.554 -0.078 0.000 2.759 25 T HA -0.155 4.196 4.350 0.001 0.000 0.269 25 T C 1.195 175.837 174.700 -0.095 0.000 1.042 25 T CA 1.554 63.605 62.100 -0.080 0.000 1.140 25 T CB -0.041 68.792 68.868 -0.058 0.000 0.864 25 T HN 0.556 nan 8.240 nan 0.000 0.455 26 E N 0.925 121.058 120.200 -0.111 0.000 2.204 26 E HA -0.068 4.283 4.350 0.001 0.000 0.194 26 E C 1.946 178.413 176.600 -0.222 0.000 0.989 26 E CA 0.717 57.030 56.400 -0.146 0.000 0.824 26 E CB -0.182 29.428 29.700 -0.150 0.000 0.756 26 E HN 0.405 nan 8.360 nan 0.000 0.477 27 D N 0.031 120.298 120.400 -0.223 0.000 2.097 27 D HA -0.086 4.555 4.640 0.001 0.000 0.197 27 D C 1.914 178.151 176.300 -0.105 0.000 0.984 27 D CA 0.730 54.575 54.000 -0.259 0.000 0.826 27 D CB -0.175 40.580 40.800 -0.075 0.000 0.973 27 D HN 0.164 nan 8.370 nan 0.000 0.460 28 L N 0.930 122.092 121.223 -0.102 0.000 2.042 28 L HA -0.181 4.160 4.340 0.001 0.000 0.210 28 L C 1.947 178.811 176.870 -0.011 0.000 1.076 28 L CA 1.079 55.876 54.840 -0.072 0.000 0.749 28 L CB -0.421 41.558 42.059 -0.134 0.000 0.893 28 L HN -0.035 nan 8.230 nan 0.000 0.432 29 D N 0.041 120.413 120.400 -0.046 0.000 2.123 29 D HA -0.165 4.476 4.640 0.001 0.000 0.196 29 D C 2.352 178.650 176.300 -0.004 0.000 0.992 29 D CA 1.165 55.151 54.000 -0.024 0.000 0.833 29 D CB -0.093 40.677 40.800 -0.050 0.000 0.954 29 D HN 0.273 nan 8.370 nan 0.000 0.455 30 R N 0.080 120.549 120.500 -0.053 0.000 2.066 30 R HA -0.003 4.338 4.340 0.001 0.000 0.232 30 R C 2.607 178.966 176.300 0.099 0.000 1.131 30 R CA 0.601 56.695 56.100 -0.010 0.000 0.955 30 R CB -0.312 29.882 30.300 -0.178 0.000 0.851 30 R HN 0.201 nan 8.270 nan 0.000 0.432 31 L N 0.170 121.432 121.223 0.065 0.000 2.046 31 L HA -0.190 4.151 4.340 0.001 0.000 0.208 31 L C 2.629 179.653 176.870 0.257 0.000 1.077 31 L CA 1.216 56.049 54.840 -0.011 0.000 0.747 31 L CB -0.441 41.548 42.059 -0.117 0.000 0.896 31 L HN 0.124 nan 8.230 nan 0.000 0.432 32 R N 1.080 121.709 120.500 0.215 0.000 2.103 32 R HA -0.169 4.171 4.340 0.001 0.000 0.242 32 R C 1.737 178.143 176.300 0.178 0.000 1.142 32 R CA 2.102 58.318 56.100 0.194 0.000 0.960 32 R CB -0.751 29.612 30.300 0.105 0.000 0.858 32 R HN 0.392 nan 8.270 nan 0.000 0.439 33 V N -2.637 117.384 119.914 0.178 0.000 3.514 33 V HA 0.438 4.559 4.120 0.001 0.000 0.301 33 V C 0.967 177.234 176.094 0.289 0.000 1.346 33 V CA 0.353 62.765 62.300 0.186 0.000 1.156 33 V CB -0.284 31.620 31.823 0.134 0.000 1.029 33 V HN 0.461 nan 8.190 nan 0.000 0.428 34 G N 0.901 109.955 108.800 0.423 0.000 2.143 34 G HA2 -0.279 3.682 3.960 0.001 0.000 0.248 34 G HA3 -0.279 3.682 3.960 0.001 0.000 0.248 34 G C -0.090 175.142 174.900 0.553 0.000 0.991 34 G CA 0.362 45.876 45.100 0.690 0.000 0.689 34 G HN 0.796 nan 8.290 nan 0.000 0.522 35 D N -0.296 120.352 120.400 0.412 0.000 2.468 35 D HA 0.504 5.144 4.640 0.001 0.000 0.218 35 D C 0.692 177.224 176.300 0.387 0.000 1.155 35 D CA -0.953 53.253 54.000 0.342 0.000 0.924 35 D CB -0.355 40.583 40.800 0.229 0.000 1.029 35 D HN 0.033 nan 8.370 nan 0.000 0.515 36 F N 1.822 121.833 119.950 0.102 0.000 2.660 36 F HA 0.191 4.719 4.527 0.001 0.000 0.302 36 F C 1.248 177.004 175.800 -0.074 0.000 1.103 36 F CA -0.432 57.534 58.000 -0.057 0.000 1.340 36 F CB -0.351 38.505 39.000 -0.239 0.000 1.048 36 F HN 0.252 nan 8.300 nan 0.000 0.551 37 N N 2.065 120.905 118.700 0.235 0.000 3.178 37 N HA 0.154 4.895 4.740 0.001 0.000 0.300 37 N C -1.128 174.546 175.510 0.274 0.000 1.242 37 N CA 0.045 53.202 53.050 0.178 0.000 1.192 37 N CB -0.751 37.827 38.487 0.152 0.000 1.463 37 N HN 0.156 nan 8.380 nan 0.000 0.539 38 F N -1.009 118.973 119.950 0.054 0.000 2.708 38 F HA 0.527 5.055 4.527 0.002 0.000 0.309 38 F C -2.930 172.869 175.800 -0.002 0.000 1.120 38 F CA -1.903 56.105 58.000 0.012 0.000 0.978 38 F CB 0.446 39.437 39.000 -0.016 0.000 1.283 38 F HN -0.059 nan 8.300 nan 0.000 0.439 39 P HA 0.221 nan 4.420 nan 0.000 0.271 39 P C -2.702 174.504 177.300 -0.157 0.000 1.233 39 P CA -0.545 62.503 63.100 -0.087 0.000 0.764 39 P CB 0.645 32.344 31.700 -0.001 0.000 0.825 40 P HA 0.115 nan 4.420 nan 0.000 0.286 40 P C 0.066 177.207 177.300 -0.265 0.000 1.261 40 P CA -0.304 62.538 63.100 -0.429 0.000 0.821 40 P CB 0.919 32.069 31.700 -0.917 0.000 1.013 41 S N 1.157 116.767 115.700 -0.151 0.000 2.624 41 S HA 0.037 4.508 4.470 0.001 0.000 0.263 41 S C 1.376 175.888 174.600 -0.146 0.000 1.287 41 S CA -0.148 57.989 58.200 -0.105 0.000 0.990 41 S CB 0.783 63.956 63.200 -0.044 0.000 0.950 41 S HN 0.442 nan 8.310 nan 0.000 0.561 42 Q N 0.717 120.461 119.800 -0.094 0.000 2.084 42 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 42 Q C 1.260 177.215 176.000 -0.075 0.000 0.978 42 Q CA 2.324 58.078 55.803 -0.083 0.000 0.844 42 Q CB -0.803 27.918 28.738 -0.028 0.000 0.898 42 Q HN 0.849 nan 8.270 nan 0.000 0.426 43 D N -0.562 119.821 120.400 -0.029 0.000 2.123 43 D HA -0.156 4.485 4.640 0.001 0.000 0.196 43 D C 1.639 177.808 176.300 -0.218 0.000 0.992 43 D CA 1.023 55.010 54.000 -0.022 0.000 0.833 43 D CB -0.223 40.643 40.800 0.111 0.000 0.954 43 D HN 0.280 nan 8.370 nan 0.000 0.455 44 L N -0.075 121.064 121.223 -0.140 0.000 2.093 44 L HA -0.041 4.300 4.340 0.001 0.000 0.208 44 L C 2.061 178.877 176.870 -0.090 0.000 1.085 44 L CA 1.403 56.175 54.840 -0.112 0.000 0.755 44 L CB -0.311 41.694 42.059 -0.089 0.000 0.904 44 L HN 0.044 nan 8.230 nan 0.000 0.435 45 M N -2.099 117.394 119.600 -0.179 0.000 2.117 45 M HA -0.260 4.221 4.480 0.001 0.000 0.262 45 M C 2.345 178.594 176.300 -0.084 0.000 1.065 45 M CA 1.694 56.919 55.300 -0.124 0.000 1.114 45 M CB -0.689 31.780 32.600 -0.218 0.000 1.361 45 M HN 0.365 nan 8.290 nan 0.000 0.408 46 c N -0.772 117.707 118.600 -0.203 0.000 2.432 46 c HA -0.158 4.413 4.570 0.001 0.000 0.280 46 c C 2.645 176.440 174.090 -0.492 0.000 1.353 46 c CA 0.325 56.502 56.329 -0.254 0.000 1.766 46 c CB -1.199 41.229 42.510 -0.136 0.000 1.924 46 c HN 0.562 nan 8.230 nan 0.000 0.509 47 Y N 2.887 122.671 120.300 -0.860 0.000 2.165 47 Y HA -0.250 4.301 4.550 0.002 0.000 0.286 47 Y C 2.680 178.571 175.900 -0.015 0.000 1.155 47 Y CA 2.390 60.162 58.100 -0.547 0.000 1.164 47 Y CB -0.721 37.537 38.460 -0.336 0.000 0.978 47 Y HN 0.442 nan 8.280 nan 0.000 0.513 48 T N -1.721 112.849 114.554 0.026 0.000 2.867 48 T HA -0.207 4.144 4.350 0.001 0.000 0.268 48 T C 1.942 176.744 174.700 0.170 0.000 1.057 48 T CA 1.581 63.812 62.100 0.218 0.000 1.136 48 T CB -0.467 68.550 68.868 0.248 0.000 0.874 48 T HN 0.429 nan 8.240 nan 0.000 0.466 49 K N 0.121 120.562 120.400 0.069 0.000 2.057 49 K HA -0.087 4.234 4.320 0.001 0.000 0.206 49 K C 2.695 179.332 176.600 0.062 0.000 1.050 49 K CA 1.303 57.637 56.287 0.079 0.000 0.935 49 K CB -0.731 31.810 32.500 0.068 0.000 0.715 49 K HN 0.456 nan 8.250 nan 0.000 0.439 50 c N 0.503 119.126 118.600 0.038 0.000 2.413 50 c HA -0.084 4.487 4.570 0.001 0.000 0.276 50 c C 2.501 176.569 174.090 -0.037 0.000 1.236 50 c CA 0.955 57.322 56.329 0.063 0.000 1.735 50 c CB -0.778 41.854 42.510 0.204 0.000 2.031 50 c HN 0.397 nan 8.230 nan 0.000 0.474 51 V N 0.877 120.687 119.914 -0.173 0.000 2.332 51 V HA -0.177 3.943 4.120 0.001 0.000 0.248 51 V C 2.732 178.746 176.094 -0.134 0.000 1.055 51 V CA 2.575 64.725 62.300 -0.249 0.000 1.038 51 V CB -0.730 30.821 31.823 -0.453 0.000 0.651 51 V HN 0.664 nan 8.190 nan 0.000 0.450 52 S N -0.345 115.360 115.700 0.008 0.000 2.387 52 S HA -0.033 4.438 4.470 0.001 0.000 0.226 52 S C 1.879 176.517 174.600 0.064 0.000 1.026 52 S CA 1.180 59.430 58.200 0.084 0.000 0.972 52 S CB -0.253 63.075 63.200 0.214 0.000 0.814 52 S HN 0.445 nan 8.310 nan 0.000 0.477 53 L N 0.842 122.096 121.223 0.051 0.000 2.017 53 L HA -0.146 4.195 4.340 0.001 0.000 0.208 53 L C 2.576 179.459 176.870 0.022 0.000 1.073 53 L CA 1.396 56.262 54.840 0.043 0.000 0.745 53 L CB -0.444 41.643 42.059 0.047 0.000 0.894 53 L HN 0.343 nan 8.230 nan 0.000 0.432 54 M N -0.418 119.182 119.600 0.000 0.000 2.082 54 M HA -0.258 4.223 4.480 0.001 0.000 0.258 54 M C 2.233 178.522 176.300 -0.020 0.000 1.069 54 M CA 2.251 57.541 55.300 -0.017 0.000 1.102 54 M CB -0.148 32.425 32.600 -0.044 0.000 1.336 54 M HN 0.276 nan 8.290 nan 0.000 0.404 55 A N -0.919 121.885 122.820 -0.028 0.000 2.066 55 A HA 0.217 4.538 4.320 0.001 0.000 0.218 55 A C 1.724 179.325 177.584 0.029 0.000 1.157 55 A CA 1.133 53.164 52.037 -0.010 0.000 0.670 55 A CB -0.975 18.011 19.000 -0.024 0.000 0.804 55 A HN 0.890 nan 8.150 nan 0.000 0.453 56 G N -1.671 107.152 108.800 0.038 0.000 2.132 56 G HA2 -0.253 3.708 3.960 0.001 0.000 0.234 56 G HA3 -0.253 3.708 3.960 0.001 0.000 0.234 56 G C 0.702 175.634 174.900 0.053 0.000 0.989 56 G CA 1.233 46.357 45.100 0.040 0.000 0.676 56 G HN 1.257 nan 8.290 nan 0.000 0.522 57 T N -2.663 111.956 114.554 0.108 0.000 3.069 57 T HA 0.534 4.885 4.350 0.001 0.000 0.252 57 T C 0.838 175.635 174.700 0.161 0.000 1.053 57 T CA 0.769 62.958 62.100 0.149 0.000 0.964 57 T CB 0.649 69.739 68.868 0.370 0.000 1.005 57 T HN 1.697 nan 8.240 nan 0.000 0.532 58 V N -0.331 119.662 119.914 0.133 0.000 3.102 58 V HA 0.835 4.956 4.120 0.001 0.000 0.312 58 V C -1.198 174.919 176.094 0.039 0.000 1.135 58 V CA -1.524 60.836 62.300 0.100 0.000 1.022 58 V CB 1.910 33.818 31.823 0.142 0.000 1.056 58 V HN 0.366 nan 8.190 nan 0.000 0.436 59 N N 0.588 119.295 118.700 0.011 0.000 2.530 59 N HA 0.428 5.169 4.740 0.001 0.000 0.283 59 N C 0.291 175.817 175.510 0.026 0.000 1.238 59 N CA -0.804 52.253 53.050 0.012 0.000 0.971 59 N CB 0.658 39.145 38.487 -0.001 0.000 1.195 59 N HN 0.698 nan 8.380 nan 0.000 0.583 60 K N -0.410 120.008 120.400 0.029 0.000 2.362 60 K HA 0.006 4.327 4.320 0.001 0.000 0.200 60 K C 0.620 177.246 176.600 0.043 0.000 1.046 60 K CA 0.839 57.149 56.287 0.039 0.000 0.952 60 K CB -0.047 32.476 32.500 0.037 0.000 0.753 60 K HN 0.501 nan 8.250 nan 0.000 0.466 61 K N -0.230 120.193 120.400 0.037 0.000 2.444 61 K HA 0.026 4.347 4.320 0.001 0.000 0.193 61 K C 0.833 177.462 176.600 0.049 0.000 1.024 61 K CA 0.483 56.798 56.287 0.046 0.000 1.077 61 K CB 0.546 33.075 32.500 0.048 0.000 0.833 61 K HN 0.309 nan 8.250 nan 0.000 0.517 62 G N 2.029 110.850 108.800 0.035 0.000 2.159 62 G HA2 -0.276 3.684 3.960 0.001 0.000 0.256 62 G HA3 -0.276 3.684 3.960 0.001 0.000 0.256 62 G C -0.453 174.424 174.900 -0.038 0.000 0.977 62 G CA -0.107 45.011 45.100 0.030 0.000 0.652 62 G HN 0.406 nan 8.290 nan 0.000 0.531 63 E N -0.108 120.029 120.200 -0.105 0.000 2.259 63 E HA 0.450 4.801 4.350 0.001 0.000 0.281 63 E C -0.080 176.306 176.600 -0.358 0.000 1.037 63 E CA -0.882 55.265 56.400 -0.422 0.000 0.854 63 E CB 0.861 30.439 29.700 -0.203 0.000 1.051 63 E HN 0.202 nan 8.360 nan 0.000 0.409 64 F N 3.705 123.196 119.950 -0.764 0.000 2.495 64 F HA 0.067 4.595 4.527 0.002 0.000 0.365 64 F C 0.412 176.157 175.800 -0.091 0.000 1.090 64 F CA -0.575 57.282 58.000 -0.239 0.000 1.235 64 F CB 0.463 39.438 39.000 -0.043 0.000 1.119 64 F HN 0.295 nan 8.300 nan 0.000 0.562 65 N N 5.197 123.487 118.700 -0.683 0.000 2.801 65 N HA 0.260 5.001 4.740 0.001 0.000 0.235 65 N C 0.614 175.631 175.510 -0.821 0.000 1.069 65 N CA 0.401 53.128 53.050 -0.538 0.000 0.946 65 N CB 0.946 39.266 38.487 -0.279 0.000 1.212 65 N HN 0.806 nan 8.380 nan 0.000 0.509 66 A N 5.033 127.435 122.820 -0.697 0.000 1.883 66 A HA -0.059 4.261 4.320 0.001 0.000 0.217 66 A C -0.522 176.942 177.584 -0.201 0.000 1.186 66 A CA 1.330 53.119 52.037 -0.414 0.000 0.624 66 A CB -1.140 17.841 19.000 -0.032 0.000 0.822 66 A HN 0.466 nan 8.150 nan 0.000 0.444 67 P HA -0.180 nan 4.420 nan 0.000 0.215 67 P C 1.597 178.843 177.300 -0.090 0.000 1.157 67 P CA 1.750 64.800 63.100 -0.083 0.000 0.868 67 P CB -0.063 31.599 31.700 -0.062 0.000 0.788 68 K N -0.158 120.170 120.400 -0.121 0.000 2.026 68 K HA -0.147 4.174 4.320 0.001 0.000 0.208 68 K C 2.015 178.571 176.600 -0.073 0.000 1.048 68 K CA 1.632 57.865 56.287 -0.089 0.000 0.929 68 K CB -0.713 31.733 32.500 -0.090 0.000 0.713 68 K HN -0.050 nan 8.250 nan 0.000 0.439 69 A N 1.397 124.150 122.820 -0.111 0.000 1.883 69 A HA -0.139 4.182 4.320 0.001 0.000 0.217 69 A C 2.150 179.734 177.584 -0.000 0.000 1.186 69 A CA 1.436 53.464 52.037 -0.015 0.000 0.624 69 A CB -0.673 18.365 19.000 0.064 0.000 0.822 69 A HN 0.352 nan 8.150 nan 0.000 0.444 70 L N -0.996 120.216 121.223 -0.019 0.000 2.083 70 L HA -0.185 4.156 4.340 0.001 0.000 0.209 70 L C 3.057 179.909 176.870 -0.031 0.000 1.083 70 L CA 0.985 55.817 54.840 -0.013 0.000 0.752 70 L CB -0.460 41.593 42.059 -0.010 0.000 0.899 70 L HN 0.467 nan 8.230 nan 0.000 0.433 71 A N -1.100 121.696 122.820 -0.040 0.000 1.897 71 A HA -0.159 4.162 4.320 0.001 0.000 0.215 71 A C 2.143 179.688 177.584 -0.066 0.000 1.181 71 A CA 0.962 52.969 52.037 -0.051 0.000 0.620 71 A CB -0.271 18.701 19.000 -0.047 0.000 0.821 71 A HN 0.332 nan 8.150 nan 0.000 0.443 72 Q N -0.325 119.447 119.800 -0.045 0.000 2.482 72 Q HA 0.110 4.450 4.340 0.001 0.000 0.209 72 Q C 1.825 177.807 176.000 -0.030 0.000 0.961 72 Q CA 0.073 55.853 55.803 -0.038 0.000 0.945 72 Q CB -0.152 28.593 28.738 0.012 0.000 1.012 72 Q HN 0.697 nan 8.270 nan 0.000 0.515 73 L N 0.775 121.977 121.223 -0.034 0.000 2.021 73 L HA -0.229 4.112 4.340 0.001 0.000 0.215 73 L C -0.634 176.217 176.870 -0.031 0.000 1.074 73 L CA 1.733 56.557 54.840 -0.027 0.000 0.760 73 L CB -1.661 40.377 42.059 -0.037 0.000 0.889 73 L HN 0.156 nan 8.230 nan 0.000 0.433 74 P HA -0.167 nan 4.420 nan 0.000 0.219 74 P C 0.737 178.080 177.300 0.071 0.000 1.146 74 P CA 1.545 64.609 63.100 -0.061 0.000 0.808 74 P CB -0.095 31.505 31.700 -0.166 0.000 0.779 75 H N -2.431 116.637 119.070 -0.004 0.000 2.520 75 H HA 0.276 4.833 4.556 0.001 0.000 0.284 75 H C 1.408 176.750 175.328 0.024 0.000 1.037 75 H CA -0.234 55.819 56.048 0.008 0.000 1.168 75 H CB 0.123 29.890 29.762 0.007 0.000 1.497 75 H HN 0.107 nan 8.280 nan 0.000 0.547 76 L N -0.074 121.228 121.223 0.131 0.000 2.600 76 L HA 0.165 4.505 4.340 0.001 0.000 0.213 76 L C 0.263 177.192 176.870 0.100 0.000 1.045 76 L CA -0.025 54.883 54.840 0.114 0.000 0.863 76 L CB 0.906 43.015 42.059 0.083 0.000 1.189 76 L HN 0.037 nan 8.230 nan 0.000 0.484 77 V N -4.054 115.835 119.914 -0.042 0.000 3.040 77 V HA 0.640 4.760 4.120 0.001 0.000 0.312 77 V C -2.783 173.162 176.094 -0.248 0.000 1.115 77 V CA -2.448 59.667 62.300 -0.309 0.000 0.998 77 V CB 1.422 33.036 31.823 -0.349 0.000 1.042 77 V HN -0.152 nan 8.190 nan 0.000 0.433 78 P HA 0.316 nan 4.420 nan 0.000 0.271 78 P C -2.328 174.886 177.300 -0.144 0.000 1.233 78 P CA -1.323 61.665 63.100 -0.186 0.000 0.789 78 P CB -0.068 31.516 31.700 -0.194 0.000 0.951 79 P HA -0.170 nan 4.420 nan 0.000 0.218 79 P C 1.105 178.367 177.300 -0.064 0.000 1.149 79 P CA 1.389 64.452 63.100 -0.060 0.000 0.817 79 P CB -0.283 31.395 31.700 -0.035 0.000 0.785 80 E N -0.723 119.435 120.200 -0.070 0.000 2.511 80 E HA -0.036 4.315 4.350 0.001 0.000 0.196 80 E C 1.258 177.814 176.600 -0.072 0.000 1.066 80 E CA 0.711 57.076 56.400 -0.057 0.000 0.871 80 E CB -0.587 29.088 29.700 -0.042 0.000 0.863 80 E HN 0.335 nan 8.360 nan 0.000 0.520 81 M N -0.419 119.111 119.600 -0.116 0.000 2.313 81 M HA 0.195 4.676 4.480 0.001 0.000 0.273 81 M C 1.664 177.903 176.300 -0.102 0.000 1.049 81 M CA -0.287 54.938 55.300 -0.125 0.000 1.004 81 M CB 0.319 32.774 32.600 -0.242 0.000 1.461 81 M HN -0.050 nan 8.290 nan 0.000 0.514 82 M N 0.635 120.180 119.600 -0.090 0.000 2.126 82 M HA -0.191 4.290 4.480 0.001 0.000 0.259 82 M C 1.972 178.240 176.300 -0.053 0.000 1.073 82 M CA 1.967 57.225 55.300 -0.071 0.000 1.103 82 M CB -1.058 31.508 32.600 -0.058 0.000 1.284 82 M HN 0.179 nan 8.290 nan 0.000 0.420 83 E N 0.102 120.277 120.200 -0.042 0.000 2.070 83 E HA -0.219 4.132 4.350 0.001 0.000 0.197 83 E C 1.911 178.492 176.600 -0.032 0.000 1.004 83 E CA 1.265 57.646 56.400 -0.032 0.000 0.805 83 E CB -0.544 29.142 29.700 -0.024 0.000 0.744 83 E HN 0.506 nan 8.360 nan 0.000 0.451 84 M N 0.223 119.805 119.600 -0.030 0.000 2.175 84 M HA -0.133 4.348 4.480 0.001 0.000 0.264 84 M C 2.044 178.319 176.300 -0.041 0.000 1.063 84 M CA 1.435 56.721 55.300 -0.024 0.000 1.119 84 M CB -0.042 32.557 32.600 -0.002 0.000 1.377 84 M HN -0.091 nan 8.290 nan 0.000 0.415 85 S N 0.616 116.285 115.700 -0.051 0.000 2.368 85 S HA -0.138 4.332 4.470 0.001 0.000 0.225 85 S C 1.883 176.419 174.600 -0.106 0.000 1.030 85 S CA 1.483 59.631 58.200 -0.087 0.000 0.999 85 S CB -0.464 62.688 63.200 -0.081 0.000 0.844 85 S HN 0.546 nan 8.310 nan 0.000 0.459 86 R N 1.362 121.824 120.500 -0.063 0.000 2.081 86 R HA -0.104 4.237 4.340 0.001 0.000 0.235 86 R C 1.982 178.266 176.300 -0.026 0.000 1.131 86 R CA 1.524 57.601 56.100 -0.038 0.000 0.960 86 R CB -0.127 30.157 30.300 -0.027 0.000 0.856 86 R HN 0.291 nan 8.270 nan 0.000 0.436 87 K N -0.247 120.135 120.400 -0.031 0.000 2.057 87 K HA -0.025 4.296 4.320 0.001 0.000 0.206 87 K C 2.238 178.826 176.600 -0.020 0.000 1.050 87 K CA 1.673 57.949 56.287 -0.019 0.000 0.935 87 K CB -0.060 32.428 32.500 -0.020 0.000 0.715 87 K HN 0.053 nan 8.250 nan 0.000 0.439 88 S N 0.756 116.420 115.700 -0.061 0.000 2.370 88 S HA -0.128 4.343 4.470 0.001 0.000 0.226 88 S C 2.092 176.687 174.600 -0.008 0.000 1.033 88 S CA 1.217 59.375 58.200 -0.070 0.000 1.011 88 S CB -0.239 62.846 63.200 -0.192 0.000 0.852 88 S HN 0.046 nan 8.310 nan 0.000 0.457 89 V N 1.420 121.283 119.914 -0.085 0.000 2.332 89 V HA -0.165 3.956 4.120 0.001 0.000 0.248 89 V C 2.517 178.736 176.094 0.207 0.000 1.055 89 V CA 1.899 64.276 62.300 0.128 0.000 1.038 89 V CB -0.619 31.289 31.823 0.142 0.000 0.651 89 V HN 0.354 nan 8.190 nan 0.000 0.450 90 E N 0.369 120.630 120.200 0.103 0.000 2.106 90 E HA -0.106 4.245 4.350 0.001 0.000 0.192 90 E C 2.128 178.782 176.600 0.089 0.000 0.984 90 E CA 1.395 57.849 56.400 0.091 0.000 0.806 90 E CB -0.421 29.307 29.700 0.046 0.000 0.750 90 E HN 0.545 nan 8.360 nan 0.000 0.458 91 A N -1.034 121.829 122.820 0.071 0.000 2.119 91 A HA -0.055 4.266 4.320 0.001 0.000 0.216 91 A C 1.837 179.459 177.584 0.064 0.000 1.152 91 A CA 1.051 53.118 52.037 0.050 0.000 0.708 91 A CB -0.127 18.883 19.000 0.017 0.000 0.805 91 A HN 0.404 nan 8.150 nan 0.000 0.460 92 c N -0.508 118.168 118.600 0.127 0.000 3.243 92 c HA 0.196 4.767 4.570 0.001 0.000 0.286 92 c C 2.300 176.476 174.090 0.142 0.000 1.373 92 c CA -0.131 56.245 56.329 0.078 0.000 1.749 92 c CB -1.071 41.453 42.510 0.025 0.000 2.313 92 c HN 0.802 nan 8.230 nan 0.000 0.644 93 R N 1.305 121.962 120.500 0.262 0.000 2.120 93 R HA -0.087 4.253 4.340 0.001 0.000 0.234 93 R C 0.515 177.010 176.300 0.326 0.000 1.123 93 R CA 1.766 58.120 56.100 0.423 0.000 0.975 93 R CB -0.361 30.136 30.300 0.328 0.000 0.866 93 R HN 0.366 nan 8.270 nan 0.000 0.446 94 D N 0.170 120.646 120.400 0.127 0.000 2.369 94 D HA 0.052 4.693 4.640 0.001 0.000 0.211 94 D C 0.970 177.205 176.300 -0.109 0.000 1.077 94 D CA 0.335 54.315 54.000 -0.034 0.000 0.842 94 D CB 0.546 41.324 40.800 -0.037 0.000 0.947 94 D HN 0.182 nan 8.370 nan 0.000 0.509 95 T N 0.831 115.381 114.554 -0.007 0.000 2.699 95 T HA -0.209 4.142 4.350 0.001 0.000 0.268 95 T C 1.826 176.584 174.700 0.097 0.000 1.036 95 T CA 1.367 63.478 62.100 0.019 0.000 1.147 95 T CB -0.445 68.402 68.868 -0.035 0.000 0.862 95 T HN 0.497 nan 8.240 nan 0.000 0.446 96 H N 1.225 120.362 119.070 0.112 0.000 2.518 96 H HA 0.101 4.658 4.556 0.001 0.000 0.289 96 H C 1.665 177.108 175.328 0.192 0.000 1.051 96 H CA 0.920 57.069 56.048 0.169 0.000 1.280 96 H CB -0.306 29.527 29.762 0.119 0.000 1.380 96 H HN 0.331 nan 8.280 nan 0.000 0.566 97 K N 0.566 120.757 120.400 -0.347 0.000 2.362 97 K HA -0.072 4.249 4.320 0.001 0.000 0.200 97 K C 1.426 177.963 176.600 -0.105 0.000 1.046 97 K CA 0.923 57.070 56.287 -0.233 0.000 0.952 97 K CB 0.155 32.484 32.500 -0.284 0.000 0.753 97 K HN 0.465 nan 8.250 nan 0.000 0.466 98 Q N -0.534 119.195 119.800 -0.117 0.000 2.246 98 Q HA 0.151 4.492 4.340 0.001 0.000 0.202 98 Q C -0.798 174.792 176.000 -0.684 0.000 0.883 98 Q CA 0.077 55.649 55.803 -0.384 0.000 0.952 98 Q CB 0.374 28.797 28.738 -0.526 0.000 1.078 98 Q HN 0.063 nan 8.270 nan 0.000 0.493 99 F N -1.168 118.784 119.950 0.004 0.000 2.588 99 F HA 0.374 4.902 4.527 0.001 0.000 0.314 99 F C 0.794 176.616 175.800 0.037 0.000 1.069 99 F CA -0.969 57.044 58.000 0.021 0.000 0.931 99 F CB 1.719 40.738 39.000 0.031 0.000 1.260 99 F HN -0.317 nan 8.300 nan 0.000 0.465 100 K N -0.399 120.123 120.400 0.202 0.000 2.335 100 K HA 0.079 4.400 4.320 0.001 0.000 0.195 100 K C 0.278 176.953 176.600 0.125 0.000 1.058 100 K CA 0.198 56.562 56.287 0.129 0.000 0.988 100 K CB 0.567 33.114 32.500 0.078 0.000 0.880 100 K HN 0.411 nan 8.250 nan 0.000 0.513 101 E N 1.725 122.006 120.200 0.134 0.000 2.227 101 E HA 0.029 4.380 4.350 0.001 0.000 0.282 101 E C 0.632 177.284 176.600 0.087 0.000 1.015 101 E CA -0.010 56.446 56.400 0.093 0.000 0.823 101 E CB 1.543 31.286 29.700 0.071 0.000 1.081 101 E HN 0.127 nan 8.360 nan 0.000 0.396 102 S N 3.153 118.898 115.700 0.074 0.000 2.365 102 S HA -0.228 4.243 4.470 0.001 0.000 0.225 102 S C 1.925 176.557 174.600 0.053 0.000 1.039 102 S CA 1.597 59.838 58.200 0.068 0.000 1.033 102 S CB -0.616 62.622 63.200 0.064 0.000 0.887 102 S HN 0.689 nan 8.310 nan 0.000 0.447 103 c N 1.681 120.306 118.600 0.043 0.000 2.432 103 c HA 0.040 4.611 4.570 0.001 0.000 0.277 103 c C 2.876 176.969 174.090 0.004 0.000 1.249 103 c CA 1.002 57.345 56.329 0.023 0.000 1.725 103 c CB -1.449 41.065 42.510 0.007 0.000 2.028 103 c HN 0.808 nan 8.230 nan 0.000 0.477 104 E N 0.650 120.839 120.200 -0.018 0.000 2.077 104 E HA -0.204 4.147 4.350 0.001 0.000 0.193 104 E C 2.355 178.857 176.600 -0.164 0.000 0.989 104 E CA 1.087 57.433 56.400 -0.090 0.000 0.800 104 E CB -0.107 29.544 29.700 -0.082 0.000 0.746 104 E HN 0.501 nan 8.360 nan 0.000 0.452 105 R N -0.137 120.334 120.500 -0.047 0.000 2.112 105 R HA -0.191 4.150 4.340 0.001 0.000 0.242 105 R C 2.427 178.686 176.300 -0.068 0.000 1.137 105 R CA 1.885 57.987 56.100 0.002 0.000 0.944 105 R CB -0.446 29.936 30.300 0.135 0.000 0.857 105 R HN 0.149 nan 8.270 nan 0.000 0.435 106 V N -0.162 119.730 119.914 -0.036 0.000 2.307 106 V HA -0.265 3.856 4.120 0.001 0.000 0.245 106 V C 1.939 177.939 176.094 -0.157 0.000 1.045 106 V CA 1.807 64.072 62.300 -0.058 0.000 1.024 106 V CB -0.716 31.129 31.823 0.037 0.000 0.651 106 V HN 0.334 nan 8.190 nan 0.000 0.449 107 Y N 1.054 121.233 120.300 -0.202 0.000 2.128 107 Y HA -0.280 4.271 4.550 0.001 0.000 0.284 107 Y C 2.731 178.423 175.900 -0.347 0.000 1.154 107 Y CA 1.998 59.956 58.100 -0.235 0.000 1.149 107 Y CB -0.197 38.139 38.460 -0.208 0.000 0.976 107 Y HN 0.192 nan 8.280 nan 0.000 0.505 108 Q N -0.455 119.104 119.800 -0.403 0.000 2.124 108 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 108 Q C 2.247 177.900 176.000 -0.578 0.000 0.977 108 Q CA 2.018 57.491 55.803 -0.550 0.000 0.850 108 Q CB -0.725 27.522 28.738 -0.818 0.000 0.901 108 Q HN 0.510 nan 8.270 nan 0.000 0.429 109 T N 1.296 115.520 114.554 -0.551 0.000 2.746 109 T HA -0.099 4.252 4.350 0.001 0.000 0.267 109 T C 1.865 175.847 174.700 -1.196 0.000 1.039 109 T CA 1.426 63.070 62.100 -0.760 0.000 1.142 109 T CB -0.211 68.241 68.868 -0.692 0.000 0.866 109 T HN 0.408 nan 8.240 nan 0.000 0.444 110 A N 1.529 123.721 122.820 -1.047 0.000 1.902 110 A HA -0.099 4.222 4.320 0.001 0.000 0.217 110 A C 2.212 178.951 177.584 -1.408 0.000 1.181 110 A CA 1.945 53.295 52.037 -1.146 0.000 0.623 110 A CB -0.557 17.750 19.000 -1.154 0.000 0.818 110 A HN 0.476 nan 8.150 nan 0.000 0.443 111 K N -0.570 118.991 120.400 -1.399 0.000 2.044 111 K HA -0.234 4.086 4.320 0.001 0.000 0.210 111 K C 2.161 178.264 176.600 -0.829 0.000 1.049 111 K CA 1.791 57.345 56.287 -1.222 0.000 0.927 111 K CB -0.579 31.444 32.500 -0.796 0.000 0.713 111 K HN 0.536 nan 8.250 nan 0.000 0.443 112 c N 0.566 118.757 118.600 -0.683 0.000 2.413 112 c HA -0.132 4.439 4.570 0.001 0.000 0.276 112 c C 2.419 176.274 174.090 -0.392 0.000 1.248 112 c CA 0.570 56.624 56.329 -0.458 0.000 1.742 112 c CB -1.367 40.916 42.510 -0.378 0.000 2.017 112 c HN 0.534 nan 8.230 nan 0.000 0.481 113 F N 2.382 121.975 119.950 -0.595 0.000 2.091 113 F HA -0.126 4.402 4.527 0.001 0.000 0.299 113 F C 2.949 178.114 175.800 -1.059 0.000 1.103 113 F CA 1.848 59.444 58.000 -0.672 0.000 1.228 113 F CB -1.614 37.065 39.000 -0.536 0.000 0.984 113 F HN 0.433 nan 8.300 nan 0.000 0.477 114 S N -0.187 114.857 115.700 -1.094 0.000 2.382 114 S HA -0.201 4.270 4.470 0.001 0.000 0.228 114 S C 1.654 175.968 174.600 -0.477 0.000 1.027 114 S CA 1.479 59.069 58.200 -1.016 0.000 0.991 114 S CB -0.696 62.085 63.200 -0.699 0.000 0.823 114 S HN 0.566 nan 8.310 nan 0.000 0.469 115 E N 0.986 120.961 120.200 -0.376 0.000 2.371 115 E HA 0.102 4.452 4.350 0.001 0.000 0.194 115 E C 1.107 177.608 176.600 -0.165 0.000 1.012 115 E CA 0.300 56.576 56.400 -0.207 0.000 0.860 115 E CB -0.143 29.452 29.700 -0.174 0.000 0.811 115 E HN 0.606 nan 8.360 nan 0.000 0.502 116 N N 0.584 119.163 118.700 -0.202 0.000 2.236 116 N HA 0.090 4.831 4.740 0.001 0.000 0.196 116 N C -0.178 175.257 175.510 -0.125 0.000 1.114 116 N CA -0.039 52.932 53.050 -0.131 0.000 0.859 116 N CB 0.851 39.281 38.487 -0.096 0.000 0.982 116 N HN -0.048 nan 8.380 nan 0.000 0.493 117 A N 1.488 124.203 122.820 -0.174 0.000 2.473 117 A HA -0.013 4.308 4.320 0.001 0.000 0.282 117 A C 0.210 177.780 177.584 -0.024 0.000 1.163 117 A CA 0.048 52.027 52.037 -0.096 0.000 0.827 117 A CB -0.096 18.861 19.000 -0.072 0.000 1.098 117 A HN 0.017 nan 8.150 nan 0.000 0.515 118 D N 2.838 123.230 120.400 -0.013 0.000 2.608 118 D HA 0.436 5.077 4.640 0.001 0.000 0.224 118 D C 0.780 177.092 176.300 0.021 0.000 1.123 118 D CA 1.637 55.638 54.000 0.001 0.000 1.030 118 D CB -0.526 40.271 40.800 -0.005 0.000 1.093 118 D HN 0.983 nan 8.370 nan 0.000 0.497 119 G N 1.824 110.648 108.800 0.041 0.000 2.315 119 G HA2 -0.114 3.847 3.960 0.001 0.000 0.296 119 G HA3 -0.114 3.847 3.960 0.001 0.000 0.296 119 G C -0.854 174.109 174.900 0.105 0.000 1.289 119 G CA -0.911 44.225 45.100 0.059 0.000 0.996 119 G HN 0.370 nan 8.290 nan 0.000 0.487 120 Q N -0.430 119.436 119.800 0.109 0.000 2.274 120 Q HA 0.474 4.815 4.340 0.001 0.000 0.280 120 Q C -0.939 175.202 176.000 0.236 0.000 1.047 120 Q CA 0.040 55.934 55.803 0.151 0.000 0.907 120 Q CB 0.247 29.050 28.738 0.108 0.000 1.171 120 Q HN 0.631 nan 8.270 nan 0.000 0.381 121 F N 4.592 124.613 119.950 0.118 0.000 2.540 121 F HA 0.578 5.105 4.527 0.001 0.000 0.317 121 F C -1.296 174.651 175.800 0.244 0.000 1.104 121 F CA -0.843 57.253 58.000 0.161 0.000 0.913 121 F CB 1.431 40.512 39.000 0.135 0.000 1.170 121 F HN 0.492 nan 8.300 nan 0.000 0.450 122 M N 5.697 125.020 119.600 -0.461 0.000 2.572 122 M HA 0.327 4.808 4.480 0.001 0.000 0.299 122 M C -1.738 174.395 176.300 -0.278 0.000 1.205 122 M CA -0.551 54.623 55.300 -0.210 0.000 0.876 122 M CB 2.966 35.602 32.600 0.060 0.000 1.728 122 M HN 0.676 nan 8.290 nan 0.000 0.458 123 W N 2.755 123.930 121.300 -0.208 0.000 2.998 123 W HA 0.490 5.151 4.660 0.001 0.000 0.335 123 W C -3.038 173.478 176.519 -0.005 0.000 1.110 123 W CA -1.558 55.752 57.345 -0.059 0.000 1.230 123 W CB 2.108 31.680 29.460 0.186 0.000 1.405 123 W HN 0.330 nan 8.180 nan 0.000 0.493 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.987 63.100 -0.188 0.000 0.800 124 P CB 0.000 31.482 31.700 -0.364 0.000 0.726