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 2d5v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEEINTKEVA QRITTELKRY SIPQAIFAQR VLCRSQGTLS DLLRNPKPWS DATA SEQUENCE KLKSGRETFR RMWKWLQEPE FQRMSALRLX XXXXXXXXXX XXXXXXXXXP DATA SEQUENCE RLVFTDVQRR TLHAIFKENK RPSKELQITI SQQLGLELST VSNFFMNARR DATA SEQUENCE RSLDK 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 E N 0.597 120.752 120.200 -0.076 0.000 2.212 2 E HA 0.362 4.730 4.350 0.031 0.000 0.268 2 E C -0.026 176.392 176.600 -0.303 0.000 0.902 2 E CA -0.299 56.029 56.400 -0.119 0.000 0.779 2 E CB 2.220 31.853 29.700 -0.112 0.000 1.172 2 E HN 0.752 nan 8.360 nan 0.000 0.409 3 E N 2.327 122.266 120.200 -0.434 0.000 2.038 3 E HA -0.105 4.263 4.350 0.031 0.000 0.195 3 E C -0.064 176.021 176.600 -0.859 0.000 1.000 3 E CA 1.051 57.117 56.400 -0.555 0.000 0.803 3 E CB 0.248 29.676 29.700 -0.453 0.000 0.750 3 E HN 0.400 nan 8.360 nan 0.000 0.448 4 I N 0.307 120.000 120.570 -1.461 0.000 2.828 4 I HA 0.138 4.326 4.170 0.031 0.000 0.302 4 I C -0.603 175.076 176.117 -0.731 0.000 1.101 4 I CA -0.776 59.837 61.300 -1.145 0.000 1.031 4 I CB 1.965 39.230 38.000 -1.224 0.000 1.231 4 I HN -0.085 nan 8.210 nan 0.000 0.427 5 N N 2.440 120.841 118.700 -0.498 0.000 2.546 5 N HA 0.116 4.875 4.740 0.031 0.000 0.238 5 N C 0.912 176.307 175.510 -0.191 0.000 0.984 5 N CA 0.141 53.027 53.050 -0.273 0.000 0.935 5 N CB 1.165 39.508 38.487 -0.239 0.000 1.122 5 N HN 0.804 nan 8.380 nan 0.000 0.510 6 T N 1.448 115.917 114.554 -0.141 0.000 2.759 6 T HA -0.202 4.167 4.350 0.031 0.000 0.269 6 T C 1.693 176.386 174.700 -0.012 0.000 1.042 6 T CA 1.132 63.136 62.100 -0.160 0.000 1.140 6 T CB 0.029 68.610 68.868 -0.477 0.000 0.864 6 T HN 0.312 nan 8.240 nan 0.000 0.455 7 K N 1.679 122.060 120.400 -0.031 0.000 2.026 7 K HA -0.071 4.267 4.320 0.031 0.000 0.208 7 K C 2.392 179.004 176.600 0.021 0.000 1.048 7 K CA 1.888 58.180 56.287 0.009 0.000 0.929 7 K CB -0.605 31.888 32.500 -0.010 0.000 0.713 7 K HN 0.647 nan 8.250 nan 0.000 0.439 8 E N -0.305 119.883 120.200 -0.020 0.000 2.077 8 E HA -0.140 4.228 4.350 0.031 0.000 0.193 8 E C 1.753 178.367 176.600 0.023 0.000 0.989 8 E CA 1.416 57.804 56.400 -0.021 0.000 0.800 8 E CB 0.080 29.728 29.700 -0.088 0.000 0.746 8 E HN 0.132 nan 8.360 nan 0.000 0.452 9 V N 1.318 121.251 119.914 0.032 0.000 2.427 9 V HA -0.222 3.916 4.120 0.031 0.000 0.248 9 V C 2.494 178.696 176.094 0.181 0.000 1.051 9 V CA 1.613 63.998 62.300 0.142 0.000 1.048 9 V CB -0.689 31.260 31.823 0.211 0.000 0.666 9 V HN 0.421 nan 8.190 nan 0.000 0.456 10 A N -0.196 122.740 122.820 0.193 0.000 1.858 10 A HA -0.318 4.021 4.320 0.031 0.000 0.216 10 A C 2.199 179.833 177.584 0.084 0.000 1.190 10 A CA 2.307 54.443 52.037 0.165 0.000 0.617 10 A CB -0.625 18.489 19.000 0.190 0.000 0.827 10 A HN 0.525 nan 8.150 nan 0.000 0.443 11 Q N -0.176 119.667 119.800 0.072 0.000 2.061 11 Q HA -0.156 4.203 4.340 0.031 0.000 0.204 11 Q C 2.226 178.259 176.000 0.054 0.000 0.984 11 Q CA 1.970 57.803 55.803 0.051 0.000 0.846 11 Q CB -0.295 28.469 28.738 0.043 0.000 0.902 11 Q HN 0.607 nan 8.270 nan 0.000 0.421 12 R N -0.294 120.254 120.500 0.080 0.000 2.081 12 R HA -0.108 4.250 4.340 0.031 0.000 0.235 12 R C 2.164 178.514 176.300 0.084 0.000 1.131 12 R CA 1.398 57.560 56.100 0.104 0.000 0.960 12 R CB -0.463 29.936 30.300 0.165 0.000 0.856 12 R HN 0.366 nan 8.270 nan 0.000 0.436 13 I N 0.591 121.188 120.570 0.045 0.000 2.179 13 I HA -0.213 3.975 4.170 0.031 0.000 0.242 13 I C 2.162 178.192 176.117 -0.144 0.000 1.088 13 I CA 1.541 62.778 61.300 -0.106 0.000 1.357 13 I CB -1.315 36.561 38.000 -0.207 0.000 1.051 13 I HN 0.161 nan 8.210 nan 0.000 0.409 14 T N 0.769 115.279 114.554 -0.072 0.000 2.684 14 T HA -0.190 4.178 4.350 0.031 0.000 0.267 14 T C 1.926 176.614 174.700 -0.019 0.000 1.036 14 T CA 2.507 64.575 62.100 -0.054 0.000 1.148 14 T CB -0.515 68.344 68.868 -0.014 0.000 0.863 14 T HN 0.583 nan 8.240 nan 0.000 0.436 15 T N 0.285 114.849 114.554 0.017 0.000 2.777 15 T HA -0.079 4.290 4.350 0.031 0.000 0.266 15 T C 1.863 176.612 174.700 0.083 0.000 1.040 15 T CA 1.457 63.586 62.100 0.047 0.000 1.141 15 T CB -0.325 68.578 68.868 0.058 0.000 0.868 15 T HN 0.222 nan 8.240 nan 0.000 0.444 16 E N 1.175 121.432 120.200 0.094 0.000 2.051 16 E HA 0.012 4.380 4.350 0.031 0.000 0.192 16 E C 2.134 178.838 176.600 0.173 0.000 0.991 16 E CA 1.005 57.509 56.400 0.174 0.000 0.799 16 E CB -0.639 29.179 29.700 0.197 0.000 0.748 16 E HN 0.568 nan 8.360 nan 0.000 0.449 17 L N 0.014 121.238 121.223 0.003 0.000 2.012 17 L HA -0.213 4.145 4.340 0.031 0.000 0.210 17 L C 2.302 179.217 176.870 0.075 0.000 1.073 17 L CA 1.255 56.077 54.840 -0.031 0.000 0.748 17 L CB -0.406 41.547 42.059 -0.177 0.000 0.891 17 L HN 0.054 nan 8.230 nan 0.000 0.431 18 K N -0.023 120.412 120.400 0.058 0.000 2.097 18 K HA -0.100 4.239 4.320 0.031 0.000 0.206 18 K C 2.172 178.828 176.600 0.093 0.000 1.049 18 K CA 1.094 57.418 56.287 0.062 0.000 0.933 18 K CB -0.214 32.309 32.500 0.037 0.000 0.717 18 K HN 0.119 nan 8.250 nan 0.000 0.442 19 R N -0.660 119.925 120.500 0.142 0.000 2.080 19 R HA -0.130 4.228 4.340 0.031 0.000 0.236 19 R C 1.586 177.924 176.300 0.063 0.000 1.137 19 R CA 1.566 57.730 56.100 0.107 0.000 0.943 19 R CB -0.492 29.911 30.300 0.173 0.000 0.846 19 R HN 0.298 nan 8.270 nan 0.000 0.431 20 Y N 0.714 121.045 120.300 0.053 0.000 2.470 20 Y HA 0.131 4.699 4.550 0.030 0.000 0.284 20 Y C 0.602 176.532 175.900 0.051 0.000 1.188 20 Y CA -0.398 57.739 58.100 0.063 0.000 1.269 20 Y CB -0.017 38.506 38.460 0.105 0.000 1.094 20 Y HN -0.052 nan 8.280 nan 0.000 0.518 21 S N 0.926 116.721 115.700 0.159 0.000 3.550 21 S HA -0.204 4.284 4.470 0.031 0.000 0.372 21 S C -0.070 174.592 174.600 0.103 0.000 0.966 21 S CA 0.358 58.617 58.200 0.097 0.000 1.229 21 S CB -2.001 61.239 63.200 0.065 0.000 0.917 21 S HN 0.388 nan 8.310 nan 0.000 0.496 22 I N 2.674 123.309 120.570 0.107 0.000 2.330 22 I HA 0.313 4.502 4.170 0.031 0.000 0.289 22 I C -1.654 174.482 176.117 0.031 0.000 1.001 22 I CA -2.333 59.015 61.300 0.079 0.000 1.193 22 I CB 1.274 39.323 38.000 0.082 0.000 1.345 22 I HN 0.026 nan 8.210 nan 0.000 0.461 23 P HA 0.096 nan 4.420 nan 0.000 0.272 23 P C -0.068 177.240 177.300 0.012 0.000 1.223 23 P CA -0.211 62.898 63.100 0.015 0.000 0.784 23 P CB 1.005 32.715 31.700 0.017 0.000 0.923 24 Q N 1.686 121.485 119.800 -0.001 0.000 2.112 24 Q HA -0.212 4.146 4.340 0.031 0.000 0.206 24 Q C 2.227 178.246 176.000 0.031 0.000 0.987 24 Q CA 2.294 58.103 55.803 0.010 0.000 0.858 24 Q CB -0.661 28.073 28.738 -0.006 0.000 0.905 24 Q HN 0.618 nan 8.270 nan 0.000 0.420 25 A N 0.758 123.584 122.820 0.009 0.000 1.892 25 A HA -0.239 4.100 4.320 0.031 0.000 0.218 25 A C 1.986 179.564 177.584 -0.011 0.000 1.188 25 A CA 1.673 53.707 52.037 -0.004 0.000 0.631 25 A CB -0.582 18.415 19.000 -0.006 0.000 0.822 25 A HN 0.266 nan 8.150 nan 0.000 0.447 26 I N -1.943 118.630 120.570 0.005 0.000 2.163 26 I HA -0.152 4.036 4.170 0.031 0.000 0.240 26 I C 2.221 178.317 176.117 -0.035 0.000 1.081 26 I CA 1.285 62.582 61.300 -0.006 0.000 1.353 26 I CB -0.726 37.286 38.000 0.021 0.000 1.054 26 I HN 0.458 nan 8.210 nan 0.000 0.407 27 F N 1.137 120.985 119.950 -0.170 0.000 2.134 27 F HA -0.238 4.307 4.527 0.030 0.000 0.299 27 F C 2.391 178.043 175.800 -0.246 0.000 1.097 27 F CA 1.571 59.401 58.000 -0.283 0.000 1.264 27 F CB -0.300 38.467 39.000 -0.389 0.000 1.001 27 F HN 0.041 nan 8.300 nan 0.000 0.479 28 A N 0.061 122.814 122.820 -0.111 0.000 1.858 28 A HA -0.228 4.110 4.320 0.031 0.000 0.216 28 A C 2.113 179.570 177.584 -0.213 0.000 1.190 28 A CA 1.875 53.811 52.037 -0.168 0.000 0.617 28 A CB -0.910 18.059 19.000 -0.052 0.000 0.827 28 A HN 0.585 nan 8.150 nan 0.000 0.443 29 Q N -1.143 118.568 119.800 -0.148 0.000 2.119 29 Q HA -0.093 4.265 4.340 0.031 0.000 0.201 29 Q C 2.366 178.274 176.000 -0.154 0.000 0.972 29 Q CA 1.024 56.751 55.803 -0.126 0.000 0.847 29 Q CB -0.092 28.598 28.738 -0.080 0.000 0.903 29 Q HN 0.423 nan 8.270 nan 0.000 0.433 30 R N -0.155 120.230 120.500 -0.190 0.000 2.055 30 R HA 0.001 4.360 4.340 0.031 0.000 0.226 30 R C 2.222 178.369 176.300 -0.254 0.000 1.135 30 R CA 0.997 56.987 56.100 -0.184 0.000 0.959 30 R CB -0.640 29.573 30.300 -0.145 0.000 0.854 30 R HN 0.142 nan 8.270 nan 0.000 0.431 31 V N 0.763 120.400 119.914 -0.463 0.000 2.599 31 V HA -0.065 4.074 4.120 0.031 0.000 0.245 31 V C 1.839 177.671 176.094 -0.436 0.000 1.046 31 V CA 1.023 63.007 62.300 -0.528 0.000 1.065 31 V CB -0.163 31.037 31.823 -1.038 0.000 0.703 31 V HN 0.055 nan 8.190 nan 0.000 0.464 32 L N -1.277 119.657 121.223 -0.481 0.000 2.513 32 L HA 0.289 4.647 4.340 0.031 0.000 0.222 32 L C 1.102 177.860 176.870 -0.186 0.000 1.096 32 L CA 0.079 54.739 54.840 -0.300 0.000 0.857 32 L CB -0.839 41.038 42.059 -0.303 0.000 1.026 32 L HN 0.435 nan 8.230 nan 0.000 0.469 33 C N 1.384 120.576 119.300 -0.180 0.000 4.350 33 C HA -0.157 4.321 4.460 0.031 0.000 0.302 33 C C 0.799 175.730 174.990 -0.099 0.000 1.390 33 C CA 0.157 59.104 59.018 -0.118 0.000 2.016 33 C CB -2.412 25.275 27.740 -0.089 0.000 1.271 33 C HN 0.389 nan 8.230 nan 0.000 0.760 34 R N 0.220 120.653 120.500 -0.111 0.000 2.855 34 R HA 0.730 5.088 4.340 0.031 0.000 0.266 34 R C 0.152 176.407 176.300 -0.075 0.000 1.034 34 R CA 0.020 56.069 56.100 -0.085 0.000 0.944 34 R CB 1.336 31.581 30.300 -0.092 0.000 1.219 34 R HN 0.502 nan 8.270 nan 0.000 0.474 35 S N -0.030 115.637 115.700 -0.055 0.000 2.632 35 S HA 0.040 4.528 4.470 0.031 0.000 0.267 35 S C 1.015 175.592 174.600 -0.037 0.000 1.276 35 S CA -0.480 57.694 58.200 -0.044 0.000 0.998 35 S CB 1.509 64.688 63.200 -0.035 0.000 0.953 35 S HN 0.595 nan 8.310 nan 0.000 0.547 36 Q N 1.554 121.337 119.800 -0.028 0.000 2.061 36 Q HA -0.110 4.248 4.340 0.031 0.000 0.204 36 Q C 2.001 177.990 176.000 -0.018 0.000 0.984 36 Q CA 2.374 58.166 55.803 -0.019 0.000 0.846 36 Q CB -1.360 27.370 28.738 -0.014 0.000 0.902 36 Q HN 0.990 nan 8.270 nan 0.000 0.421 37 G N 0.032 108.820 108.800 -0.019 0.000 2.446 37 G HA2 -0.269 3.710 3.960 0.031 0.000 0.217 37 G HA3 -0.269 3.710 3.960 0.031 0.000 0.217 37 G C 1.470 176.359 174.900 -0.018 0.000 1.168 37 G CA 1.470 46.560 45.100 -0.017 0.000 0.771 37 G HN 0.449 nan 8.290 nan 0.000 0.551 38 T N 0.998 115.538 114.554 -0.024 0.000 2.684 38 T HA -0.151 4.218 4.350 0.031 0.000 0.267 38 T C 2.236 176.917 174.700 -0.031 0.000 1.036 38 T CA 1.307 63.391 62.100 -0.027 0.000 1.148 38 T CB -0.256 68.591 68.868 -0.036 0.000 0.863 38 T HN 0.142 nan 8.240 nan 0.000 0.436 39 L N 1.080 122.282 121.223 -0.035 0.000 2.046 39 L HA 0.018 4.376 4.340 0.031 0.000 0.208 39 L C 2.587 179.443 176.870 -0.023 0.000 1.077 39 L CA 1.824 56.642 54.840 -0.037 0.000 0.747 39 L CB -1.119 40.934 42.059 -0.009 0.000 0.896 39 L HN 0.186 nan 8.230 nan 0.000 0.432 40 S N -0.811 114.881 115.700 -0.014 0.000 2.365 40 S HA -0.276 4.213 4.470 0.031 0.000 0.225 40 S C 1.858 176.461 174.600 0.006 0.000 1.039 40 S CA 1.879 60.076 58.200 -0.006 0.000 1.033 40 S CB -0.534 62.663 63.200 -0.005 0.000 0.887 40 S HN 0.678 nan 8.310 nan 0.000 0.447 41 D N 0.311 120.715 120.400 0.007 0.000 2.144 41 D HA 0.001 4.659 4.640 0.031 0.000 0.200 41 D C 1.971 178.300 176.300 0.048 0.000 0.978 41 D CA 0.919 54.932 54.000 0.021 0.000 0.833 41 D CB -0.184 40.624 40.800 0.014 0.000 0.961 41 D HN 0.416 nan 8.370 nan 0.000 0.470 42 L N -0.195 121.054 121.223 0.043 0.000 2.093 42 L HA -0.115 4.243 4.340 0.031 0.000 0.208 42 L C 2.356 179.312 176.870 0.143 0.000 1.085 42 L CA 0.636 55.536 54.840 0.101 0.000 0.755 42 L CB -0.306 41.720 42.059 -0.055 0.000 0.904 42 L HN 0.160 nan 8.230 nan 0.000 0.435 43 L N -0.601 120.659 121.223 0.063 0.000 2.156 43 L HA -0.133 4.225 4.340 0.031 0.000 0.208 43 L C 2.728 179.641 176.870 0.071 0.000 1.095 43 L CA 0.910 55.791 54.840 0.069 0.000 0.770 43 L CB -0.388 41.679 42.059 0.013 0.000 0.914 43 L HN 0.273 nan 8.230 nan 0.000 0.439 44 R N 0.120 120.653 120.500 0.055 0.000 2.140 44 R HA 0.021 4.379 4.340 0.031 0.000 0.213 44 R C 0.307 176.638 176.300 0.052 0.000 1.059 44 R CA 0.744 56.871 56.100 0.045 0.000 1.000 44 R CB 0.388 30.705 30.300 0.029 0.000 0.910 44 R HN 0.279 nan 8.270 nan 0.000 0.455 45 N N 1.962 120.703 118.700 0.068 0.000 2.679 45 N HA 0.216 4.974 4.740 0.031 0.000 0.302 45 N C -2.699 172.867 175.510 0.093 0.000 1.941 45 N CA -1.036 52.051 53.050 0.063 0.000 0.875 45 N CB 1.642 40.156 38.487 0.044 0.000 1.278 45 N HN 0.262 nan 8.380 nan 0.000 0.490 46 P HA 0.099 nan 4.420 nan 0.000 0.271 46 P C -0.146 177.156 177.300 0.003 0.000 1.220 46 P CA 0.085 63.271 63.100 0.143 0.000 0.768 46 P CB 1.365 33.163 31.700 0.164 0.000 0.848 47 K N 4.751 125.124 120.400 -0.046 0.000 2.237 47 K HA 0.269 4.608 4.320 0.031 0.000 0.270 47 K C -1.883 174.627 176.600 -0.150 0.000 1.015 47 K CA -1.780 54.458 56.287 -0.082 0.000 0.949 47 K CB 0.020 32.477 32.500 -0.073 0.000 0.976 47 K HN 0.430 nan 8.250 nan 0.000 0.472 48 P HA -0.183 nan 4.420 nan 0.000 0.266 48 P C 0.431 177.696 177.300 -0.059 0.000 1.195 48 P CA -0.017 63.046 63.100 -0.061 0.000 0.768 48 P CB 0.544 32.226 31.700 -0.030 0.000 0.838 49 W N 4.102 125.273 121.300 -0.215 0.000 2.305 49 W HA -0.243 4.435 4.660 0.030 0.000 0.308 49 W C 1.775 178.222 176.519 -0.121 0.000 1.226 49 W CA 2.738 59.965 57.345 -0.198 0.000 1.253 49 W CB -0.902 28.451 29.460 -0.178 0.000 1.146 49 W HN 0.477 nan 8.180 nan 0.000 0.507 50 S N 0.049 115.781 115.700 0.052 0.000 2.419 50 S HA -0.219 4.269 4.470 0.031 0.000 0.235 50 S C 1.732 176.266 174.600 -0.109 0.000 1.019 50 S CA 1.363 59.553 58.200 -0.017 0.000 0.982 50 S CB -0.464 62.752 63.200 0.027 0.000 0.789 50 S HN 0.139 nan 8.310 nan 0.000 0.490 51 K N 0.092 120.417 120.400 -0.126 0.000 2.358 51 K HA 0.331 4.669 4.320 0.031 0.000 0.197 51 K C -0.088 176.407 176.600 -0.176 0.000 1.025 51 K CA -0.291 55.923 56.287 -0.122 0.000 1.104 51 K CB -0.235 32.217 32.500 -0.081 0.000 0.855 51 K HN 0.341 nan 8.250 nan 0.000 0.531 52 L N 1.285 122.333 121.223 -0.290 0.000 2.371 52 L HA 0.136 4.495 4.340 0.031 0.000 0.272 52 L C 0.792 177.454 176.870 -0.348 0.000 1.124 52 L CA 0.475 55.110 54.840 -0.341 0.000 0.816 52 L CB 1.292 43.033 42.059 -0.530 0.000 1.129 52 L HN -0.107 nan 8.230 nan 0.000 0.448 53 K N 0.328 120.588 120.400 -0.233 0.000 4.399 53 K HA 0.246 4.584 4.320 0.031 0.000 0.226 53 K C 1.477 177.984 176.600 -0.155 0.000 1.205 53 K CA 0.474 56.652 56.287 -0.182 0.000 1.822 53 K CB -0.445 31.990 32.500 -0.109 0.000 2.605 53 K HN 0.489 nan 8.250 nan 0.000 0.531 54 S N 0.236 115.883 115.700 -0.088 0.000 2.399 54 S HA -0.089 4.399 4.470 0.031 0.000 0.231 54 S C 1.801 176.380 174.600 -0.034 0.000 1.022 54 S CA 1.659 59.828 58.200 -0.051 0.000 0.983 54 S CB -0.779 62.404 63.200 -0.030 0.000 0.803 54 S HN 0.512 nan 8.310 nan 0.000 0.480 55 G N 0.786 109.566 108.800 -0.033 0.000 2.625 55 G HA2 -0.099 3.880 3.960 0.031 0.000 0.214 55 G HA3 -0.099 3.880 3.960 0.031 0.000 0.214 55 G C 1.491 176.451 174.900 0.100 0.000 1.132 55 G CA 0.033 45.161 45.100 0.047 0.000 0.782 55 G HN 0.521 nan 8.290 nan 0.000 0.538 56 R N -0.181 120.268 120.500 -0.085 0.000 2.096 56 R HA -0.070 4.289 4.340 0.031 0.000 0.235 56 R C 2.325 178.762 176.300 0.228 0.000 1.127 56 R CA 1.275 57.278 56.100 -0.161 0.000 0.968 56 R CB -0.127 29.846 30.300 -0.545 0.000 0.861 56 R HN 0.302 nan 8.270 nan 0.000 0.440 57 E N 0.390 120.681 120.200 0.152 0.000 2.085 57 E HA -0.139 4.230 4.350 0.031 0.000 0.194 57 E C 1.686 178.395 176.600 0.182 0.000 0.994 57 E CA 1.876 58.380 56.400 0.174 0.000 0.801 57 E CB -0.255 29.500 29.700 0.093 0.000 0.743 57 E HN 0.123 nan 8.360 nan 0.000 0.453 58 T N -0.149 114.485 114.554 0.133 0.000 2.720 58 T HA -0.127 4.241 4.350 0.031 0.000 0.268 58 T C 1.449 176.179 174.700 0.051 0.000 1.037 58 T CA 1.391 63.511 62.100 0.033 0.000 1.144 58 T CB -0.442 68.383 68.868 -0.072 0.000 0.864 58 T HN 0.153 nan 8.240 nan 0.000 0.444 59 F N 0.921 120.993 119.950 0.205 0.000 2.325 59 F HA 0.135 4.680 4.527 0.029 0.000 0.299 59 F C 2.526 178.520 175.800 0.322 0.000 1.090 59 F CA 0.589 58.753 58.000 0.273 0.000 1.392 59 F CB -0.182 39.030 39.000 0.353 0.000 1.053 59 F HN -0.038 nan 8.300 nan 0.000 0.521 60 R N 0.530 121.332 120.500 0.502 0.000 2.092 60 R HA -0.090 4.268 4.340 0.031 0.000 0.231 60 R C 2.281 178.781 176.300 0.334 0.000 1.119 60 R CA 1.176 57.530 56.100 0.424 0.000 0.970 60 R CB -0.072 30.457 30.300 0.382 0.000 0.864 60 R HN 0.161 nan 8.270 nan 0.000 0.440 61 R N -0.260 120.380 120.500 0.235 0.000 2.115 61 R HA -0.063 4.296 4.340 0.031 0.000 0.230 61 R C 2.322 178.765 176.300 0.239 0.000 1.111 61 R CA 1.559 57.757 56.100 0.163 0.000 0.976 61 R CB -0.176 30.154 30.300 0.049 0.000 0.870 61 R HN 0.308 nan 8.270 nan 0.000 0.445 62 M N -0.666 119.105 119.600 0.285 0.000 2.132 62 M HA -0.220 4.279 4.480 0.031 0.000 0.263 62 M C 2.163 178.768 176.300 0.509 0.000 1.065 62 M CA 1.668 57.209 55.300 0.402 0.000 1.122 62 M CB -0.363 32.419 32.600 0.303 0.000 1.365 62 M HN 0.394 nan 8.290 nan 0.000 0.411 63 W N 1.755 123.188 121.300 0.222 0.000 2.354 63 W HA -0.244 4.434 4.660 0.031 0.000 0.315 63 W C 2.033 178.640 176.519 0.146 0.000 1.206 63 W CA 1.312 58.752 57.345 0.160 0.000 1.290 63 W CB -0.109 29.407 29.460 0.094 0.000 1.152 63 W HN 0.132 nan 8.180 nan 0.000 0.489 64 K N -0.499 119.943 120.400 0.070 0.000 2.032 64 K HA -0.279 4.059 4.320 0.031 0.000 0.209 64 K C 1.722 178.278 176.600 -0.073 0.000 1.048 64 K CA 2.217 58.434 56.287 -0.116 0.000 0.927 64 K CB -1.030 31.477 32.500 0.011 0.000 0.712 64 K HN 0.247 nan 8.250 nan 0.000 0.441 65 W N 1.834 123.097 121.300 -0.061 0.000 2.335 65 W HA -0.203 4.475 4.660 0.031 0.000 0.311 65 W C 1.524 177.987 176.519 -0.094 0.000 1.213 65 W CA 1.444 58.766 57.345 -0.037 0.000 1.274 65 W CB -0.302 29.235 29.460 0.129 0.000 1.148 65 W HN -0.041 nan 8.180 nan 0.000 0.498 66 L N 0.407 121.698 121.223 0.113 0.000 2.131 66 L HA -0.258 4.101 4.340 0.031 0.000 0.210 66 L C 2.523 179.156 176.870 -0.394 0.000 1.092 66 L CA 1.079 55.847 54.840 -0.120 0.000 0.759 66 L CB -0.801 41.346 42.059 0.147 0.000 0.903 66 L HN 0.061 nan 8.230 nan 0.000 0.435 67 Q N -0.018 119.466 119.800 -0.527 0.000 2.389 67 Q HA 0.049 4.407 4.340 0.031 0.000 0.204 67 Q C 0.384 176.154 176.000 -0.384 0.000 0.944 67 Q CA 0.445 55.928 55.803 -0.534 0.000 0.908 67 Q CB -0.085 28.232 28.738 -0.702 0.000 1.002 67 Q HN 0.562 nan 8.270 nan 0.000 0.493 68 E N 2.703 122.660 120.200 -0.405 0.000 2.404 68 E HA 0.094 4.462 4.350 0.031 0.000 0.261 68 E C -2.122 174.258 176.600 -0.367 0.000 1.074 68 E CA -1.573 54.604 56.400 -0.372 0.000 0.917 68 E CB 0.088 29.528 29.700 -0.433 0.000 0.965 68 E HN 0.069 nan 8.360 nan 0.000 0.433 69 P HA -0.075 nan 4.420 nan 0.000 0.272 69 P C 0.282 177.431 177.300 -0.251 0.000 1.223 69 P CA 0.172 63.177 63.100 -0.158 0.000 0.784 69 P CB 0.888 32.618 31.700 0.051 0.000 0.923 70 E N 1.470 121.595 120.200 -0.126 0.000 2.086 70 E HA -0.244 4.124 4.350 0.031 0.000 0.200 70 E C 1.692 178.230 176.600 -0.103 0.000 1.012 70 E CA 1.496 57.823 56.400 -0.122 0.000 0.812 70 E CB -0.480 29.246 29.700 0.044 0.000 0.743 70 E HN 0.550 nan 8.360 nan 0.000 0.453 71 F N 0.833 120.745 119.950 -0.064 0.000 2.161 71 F HA -0.176 4.369 4.527 0.031 0.000 0.300 71 F C 2.259 178.029 175.800 -0.050 0.000 1.089 71 F CA 1.561 59.540 58.000 -0.035 0.000 1.282 71 F CB -0.681 38.304 39.000 -0.025 0.000 1.010 71 F HN 0.015 nan 8.300 nan 0.000 0.485 72 Q N 0.418 119.393 119.800 -1.374 0.000 2.123 72 Q HA -0.113 4.245 4.340 0.031 0.000 0.199 72 Q C 2.434 178.133 176.000 -0.503 0.000 0.966 72 Q CA 1.196 56.338 55.803 -1.101 0.000 0.845 72 Q CB -0.067 28.051 28.738 -1.034 0.000 0.907 72 Q HN 0.491 nan 8.270 nan 0.000 0.439 73 R N -0.416 119.771 120.500 -0.521 0.000 2.080 73 R HA -0.157 4.202 4.340 0.031 0.000 0.236 73 R C 2.273 178.585 176.300 0.021 0.000 1.137 73 R CA 1.740 57.547 56.100 -0.489 0.000 0.943 73 R CB -0.188 29.565 30.300 -0.912 0.000 0.846 73 R HN 0.333 nan 8.270 nan 0.000 0.431 74 M N 0.388 119.964 119.600 -0.039 0.000 2.175 74 M HA -0.104 4.395 4.480 0.031 0.000 0.264 74 M C 2.441 178.786 176.300 0.074 0.000 1.063 74 M CA 1.766 57.114 55.300 0.078 0.000 1.119 74 M CB -1.129 31.526 32.600 0.091 0.000 1.377 74 M HN 0.164 nan 8.290 nan 0.000 0.415 75 S N 0.721 116.428 115.700 0.013 0.000 2.387 75 S HA 0.029 4.518 4.470 0.031 0.000 0.226 75 S C 2.132 176.748 174.600 0.026 0.000 1.026 75 S CA 0.964 59.179 58.200 0.026 0.000 0.972 75 S CB -0.753 62.456 63.200 0.014 0.000 0.814 75 S HN 0.424 nan 8.310 nan 0.000 0.477 76 A N 1.730 124.567 122.820 0.029 0.000 2.076 76 A HA 0.123 4.462 4.320 0.031 0.000 0.220 76 A C 2.169 179.786 177.584 0.054 0.000 1.160 76 A CA 1.266 53.339 52.037 0.060 0.000 0.653 76 A CB -0.784 18.315 19.000 0.165 0.000 0.801 76 A HN 0.599 nan 8.150 nan 0.000 0.455 77 L N -1.693 119.584 121.223 0.089 0.000 2.375 77 L HA 0.002 4.360 4.340 0.031 0.000 0.215 77 L C 2.612 179.498 176.870 0.026 0.000 1.108 77 L CA 0.136 55.007 54.840 0.051 0.000 0.830 77 L CB -0.354 41.769 42.059 0.106 0.000 0.959 77 L HN 0.209 nan 8.230 nan 0.000 0.457 78 R N 0.243 120.763 120.500 0.034 0.000 2.062 78 R HA 0.208 4.567 4.340 0.031 0.000 0.226 78 R C 0.749 177.055 176.300 0.010 0.000 1.125 78 R CA 0.958 57.074 56.100 0.026 0.000 0.966 78 R CB -0.171 30.151 30.300 0.036 0.000 0.861 78 R HN 0.246 nan 8.270 nan 0.000 0.433 101 R N 0.511 120.986 120.500 -0.041 0.000 3.164 101 R HA -0.141 4.217 4.340 0.031 0.000 0.124 101 R C -0.034 176.219 176.300 -0.078 0.000 1.277 101 R CA 0.505 56.570 56.100 -0.059 0.000 0.987 101 R CB -0.344 29.918 30.300 -0.064 0.000 2.472 101 R HN 0.336 nan 8.270 nan 0.000 0.178 102 L N 3.183 124.344 121.223 -0.103 0.000 2.416 102 L HA 0.382 4.740 4.340 0.031 0.000 0.272 102 L C -0.268 176.468 176.870 -0.224 0.000 1.161 102 L CA -0.238 54.518 54.840 -0.139 0.000 0.845 102 L CB 1.099 43.070 42.059 -0.146 0.000 1.119 102 L HN 0.401 nan 8.230 nan 0.000 0.464 103 V N 5.480 125.279 119.914 -0.191 0.000 2.656 103 V HA 0.444 4.582 4.120 0.031 0.000 0.307 103 V C -0.561 175.450 176.094 -0.139 0.000 1.051 103 V CA -0.623 61.554 62.300 -0.205 0.000 0.893 103 V CB 1.669 33.436 31.823 -0.092 0.000 0.999 103 V HN 0.601 nan 8.190 nan 0.000 0.426 104 F N 4.049 123.979 119.950 -0.034 0.000 2.471 104 F HA 0.438 4.984 4.527 0.031 0.000 0.353 104 F C 1.385 177.148 175.800 -0.061 0.000 1.113 104 F CA 0.027 57.993 58.000 -0.057 0.000 1.262 104 F CB 0.953 39.900 39.000 -0.088 0.000 1.146 104 F HN 0.711 nan 8.300 nan 0.000 0.578 105 T N -1.385 113.267 114.554 0.163 0.000 2.788 105 T HA 0.110 4.478 4.350 0.031 0.000 0.287 105 T C 0.876 175.586 174.700 0.017 0.000 1.007 105 T CA -0.742 61.392 62.100 0.057 0.000 1.005 105 T CB 0.756 69.641 68.868 0.028 0.000 1.012 105 T HN 0.460 nan 8.240 nan 0.000 0.530 106 D N 0.259 120.651 120.400 -0.013 0.000 2.123 106 D HA -0.095 4.563 4.640 0.031 0.000 0.196 106 D C 2.259 178.512 176.300 -0.078 0.000 0.992 106 D CA 0.749 54.721 54.000 -0.046 0.000 0.833 106 D CB -0.555 40.222 40.800 -0.037 0.000 0.954 106 D HN 0.360 nan 8.370 nan 0.000 0.455 107 V N 0.926 120.803 119.914 -0.063 0.000 2.295 107 V HA -0.281 3.857 4.120 0.031 0.000 0.246 107 V C 2.480 178.494 176.094 -0.133 0.000 1.049 107 V CA 1.754 64.006 62.300 -0.079 0.000 1.024 107 V CB -0.528 31.262 31.823 -0.054 0.000 0.648 107 V HN 0.226 nan 8.190 nan 0.000 0.447 108 Q N -0.534 119.179 119.800 -0.146 0.000 2.084 108 Q HA -0.239 4.119 4.340 0.031 0.000 0.202 108 Q C 2.464 178.180 176.000 -0.473 0.000 0.978 108 Q CA 1.859 57.491 55.803 -0.286 0.000 0.844 108 Q CB -0.287 28.306 28.738 -0.241 0.000 0.898 108 Q HN 0.535 nan 8.270 nan 0.000 0.426 109 R N 0.862 121.146 120.500 -0.360 0.000 2.066 109 R HA -0.092 4.267 4.340 0.031 0.000 0.232 109 R C 2.236 178.268 176.300 -0.446 0.000 1.131 109 R CA 1.190 57.032 56.100 -0.430 0.000 0.955 109 R CB 0.056 30.209 30.300 -0.244 0.000 0.851 109 R HN 0.114 nan 8.270 nan 0.000 0.432 110 R N -0.614 119.711 120.500 -0.291 0.000 2.091 110 R HA -0.094 4.265 4.340 0.031 0.000 0.238 110 R C 2.224 178.450 176.300 -0.123 0.000 1.136 110 R CA 2.101 58.086 56.100 -0.192 0.000 0.959 110 R CB -0.358 29.874 30.300 -0.115 0.000 0.856 110 R HN 0.313 nan 8.270 nan 0.000 0.437 111 T N 1.591 116.050 114.554 -0.158 0.000 2.737 111 T HA -0.072 4.296 4.350 0.031 0.000 0.265 111 T C 1.912 176.530 174.700 -0.136 0.000 1.038 111 T CA 0.956 62.986 62.100 -0.117 0.000 1.144 111 T CB -0.160 68.633 68.868 -0.125 0.000 0.866 111 T HN 0.128 nan 8.240 nan 0.000 0.434 112 L N 0.019 121.030 121.223 -0.353 0.000 2.079 112 L HA -0.163 4.196 4.340 0.031 0.000 0.210 112 L C 2.661 179.403 176.870 -0.214 0.000 1.081 112 L CA 1.403 55.884 54.840 -0.598 0.000 0.752 112 L CB -0.588 40.530 42.059 -1.569 0.000 0.896 112 L HN 0.303 nan 8.230 nan 0.000 0.433 113 H N -0.484 118.456 119.070 -0.217 0.000 2.326 113 H HA -0.054 4.512 4.556 0.017 0.000 0.301 113 H C 2.250 177.668 175.328 0.150 0.000 1.081 113 H CA 1.233 57.329 56.048 0.080 0.000 1.334 113 H CB -0.337 29.448 29.762 0.040 0.000 1.385 113 H HN 0.297 nan 8.280 nan 0.000 0.504 114 A N 0.700 123.637 122.820 0.195 0.000 1.883 114 A HA -0.156 4.183 4.320 0.031 0.000 0.217 114 A C 2.499 180.178 177.584 0.159 0.000 1.186 114 A CA 1.748 53.868 52.037 0.139 0.000 0.624 114 A CB -0.865 18.179 19.000 0.074 0.000 0.822 114 A HN 0.363 nan 8.150 nan 0.000 0.444 115 I N -2.073 118.612 120.570 0.191 0.000 2.179 115 I HA -0.236 3.953 4.170 0.031 0.000 0.242 115 I C 2.366 178.697 176.117 0.356 0.000 1.088 115 I CA 1.718 63.170 61.300 0.253 0.000 1.357 115 I CB -0.412 37.790 38.000 0.337 0.000 1.051 115 I HN 0.447 nan 8.210 nan 0.000 0.409 116 F N 2.077 122.235 119.950 0.347 0.000 2.202 116 F HA -0.314 4.225 4.527 0.020 0.000 0.301 116 F C 2.445 178.349 175.800 0.174 0.000 1.082 116 F CA 1.743 59.954 58.000 0.352 0.000 1.313 116 F CB -0.050 39.096 39.000 0.244 0.000 1.024 116 F HN -0.135 nan 8.300 nan 0.000 0.495 117 K N 1.047 121.517 120.400 0.117 0.000 2.097 117 K HA -0.222 4.116 4.320 0.031 0.000 0.206 117 K C 1.495 178.049 176.600 -0.078 0.000 1.049 117 K CA 2.083 58.366 56.287 -0.006 0.000 0.933 117 K CB -0.229 32.316 32.500 0.075 0.000 0.717 117 K HN 0.556 nan 8.250 nan 0.000 0.442 118 E N -1.586 118.598 120.200 -0.028 0.000 2.489 118 E HA 0.129 4.497 4.350 0.031 0.000 0.204 118 E C -0.310 176.256 176.600 -0.057 0.000 1.006 118 E CA -0.226 56.152 56.400 -0.038 0.000 0.936 118 E CB 0.300 30.000 29.700 -0.001 0.000 1.002 118 E HN 0.018 nan 8.360 nan 0.000 0.488 119 N N 0.876 119.538 118.700 -0.063 0.000 2.793 119 N HA 0.074 4.833 4.740 0.031 0.000 0.251 119 N C -0.118 175.351 175.510 -0.069 0.000 1.308 119 N CA -0.167 52.843 53.050 -0.068 0.000 0.781 119 N CB 0.884 39.348 38.487 -0.039 0.000 1.439 119 N HN -0.148 nan 8.380 nan 0.000 0.562 120 K N 1.418 121.705 120.400 -0.187 0.000 2.288 120 K HA 0.067 4.406 4.320 0.031 0.000 0.201 120 K C 0.038 176.698 176.600 0.101 0.000 1.048 120 K CA 0.771 56.959 56.287 -0.166 0.000 0.956 120 K CB 0.368 32.719 32.500 -0.249 0.000 0.746 120 K HN 0.449 nan 8.250 nan 0.000 0.461 121 R N 1.490 121.971 120.500 -0.032 0.000 2.629 121 R HA 0.203 4.561 4.340 0.031 0.000 0.277 121 R C -2.516 173.682 176.300 -0.170 0.000 1.637 121 R CA -1.247 54.815 56.100 -0.065 0.000 1.663 121 R CB 1.154 31.438 30.300 -0.026 0.000 1.228 121 R HN 0.017 nan 8.270 nan 0.000 0.632 122 P HA -0.052 nan 4.420 nan 0.000 0.267 122 P C 0.181 177.353 177.300 -0.213 0.000 1.200 122 P CA 0.147 63.041 63.100 -0.343 0.000 0.772 122 P CB 1.022 32.340 31.700 -0.635 0.000 0.855 123 S N 1.577 117.196 115.700 -0.136 0.000 2.596 123 S HA 0.073 4.561 4.470 0.031 0.000 0.260 123 S C 1.359 175.913 174.600 -0.077 0.000 1.336 123 S CA -0.312 57.837 58.200 -0.085 0.000 0.993 123 S CB 0.763 63.928 63.200 -0.059 0.000 0.923 123 S HN 0.525 nan 8.310 nan 0.000 0.567 124 K N 0.249 120.622 120.400 -0.045 0.000 2.057 124 K HA -0.143 4.195 4.320 0.031 0.000 0.207 124 K C 2.063 178.650 176.600 -0.021 0.000 1.049 124 K CA 1.590 57.861 56.287 -0.026 0.000 0.931 124 K CB -0.308 32.185 32.500 -0.012 0.000 0.714 124 K HN 0.704 nan 8.250 nan 0.000 0.440 125 E N 0.649 120.836 120.200 -0.023 0.000 2.077 125 E HA -0.177 4.192 4.350 0.031 0.000 0.193 125 E C 1.735 178.323 176.600 -0.020 0.000 0.989 125 E CA 0.858 57.248 56.400 -0.016 0.000 0.800 125 E CB -0.208 29.482 29.700 -0.016 0.000 0.746 125 E HN 0.253 nan 8.360 nan 0.000 0.452 126 L N 0.725 121.926 121.223 -0.037 0.000 2.093 126 L HA -0.141 4.218 4.340 0.031 0.000 0.208 126 L C 1.932 178.782 176.870 -0.034 0.000 1.085 126 L CA 1.797 56.611 54.840 -0.043 0.000 0.755 126 L CB -0.572 41.441 42.059 -0.077 0.000 0.904 126 L HN 0.165 nan 8.230 nan 0.000 0.435 127 Q N -0.590 119.184 119.800 -0.043 0.000 2.124 127 Q HA -0.175 4.183 4.340 0.031 0.000 0.202 127 Q C 2.278 178.299 176.000 0.035 0.000 0.977 127 Q CA 1.966 57.771 55.803 0.003 0.000 0.850 127 Q CB -0.183 28.560 28.738 0.008 0.000 0.901 127 Q HN 0.582 nan 8.270 nan 0.000 0.429 128 I N 0.248 120.829 120.570 0.019 0.000 2.226 128 I HA -0.266 3.922 4.170 0.031 0.000 0.245 128 I C 2.168 178.298 176.117 0.021 0.000 1.100 128 I CA 1.180 62.494 61.300 0.023 0.000 1.374 128 I CB -0.407 37.601 38.000 0.014 0.000 1.057 128 I HN 0.199 nan 8.210 nan 0.000 0.413 129 T N 1.285 115.847 114.554 0.013 0.000 2.708 129 T HA -0.126 4.242 4.350 0.031 0.000 0.266 129 T C 1.936 176.648 174.700 0.019 0.000 1.037 129 T CA 1.385 63.492 62.100 0.012 0.000 1.146 129 T CB -0.282 68.588 68.868 0.005 0.000 0.865 129 T HN 0.240 nan 8.240 nan 0.000 0.435 130 I N 1.917 122.505 120.570 0.031 0.000 2.208 130 I HA -0.222 3.966 4.170 0.031 0.000 0.245 130 I C 2.858 178.996 176.117 0.034 0.000 1.097 130 I CA 1.568 62.894 61.300 0.042 0.000 1.363 130 I CB -0.548 37.510 38.000 0.097 0.000 1.051 130 I HN 0.350 nan 8.210 nan 0.000 0.413 131 S N 0.369 116.098 115.700 0.048 0.000 2.382 131 S HA -0.238 4.251 4.470 0.031 0.000 0.228 131 S C 1.915 176.533 174.600 0.029 0.000 1.027 131 S CA 1.015 59.242 58.200 0.046 0.000 0.991 131 S CB -0.486 62.748 63.200 0.058 0.000 0.823 131 S HN 0.508 nan 8.310 nan 0.000 0.469 132 Q N 0.309 120.122 119.800 0.023 0.000 2.083 132 Q HA -0.014 4.344 4.340 0.031 0.000 0.198 132 Q C 2.579 178.584 176.000 0.010 0.000 0.969 132 Q CA 1.247 57.060 55.803 0.016 0.000 0.838 132 Q CB -0.175 28.571 28.738 0.013 0.000 0.900 132 Q HN 0.535 nan 8.270 nan 0.000 0.436 133 Q N 0.221 120.025 119.800 0.006 0.000 2.167 133 Q HA -0.045 4.314 4.340 0.031 0.000 0.202 133 Q C 1.859 177.854 176.000 -0.009 0.000 0.970 133 Q CA 1.012 56.814 55.803 -0.001 0.000 0.855 133 Q CB 0.164 28.901 28.738 -0.003 0.000 0.911 133 Q HN 0.409 nan 8.270 nan 0.000 0.438 134 L N -0.903 120.313 121.223 -0.012 0.000 2.607 134 L HA 0.205 4.563 4.340 0.031 0.000 0.228 134 L C 0.840 177.707 176.870 -0.004 0.000 1.123 134 L CA 0.279 55.104 54.840 -0.025 0.000 0.890 134 L CB -0.002 42.019 42.059 -0.063 0.000 1.103 134 L HN 0.247 nan 8.230 nan 0.000 0.468 135 G N 1.481 110.286 108.800 0.009 0.000 2.272 135 G HA2 -0.264 3.714 3.960 0.031 0.000 0.280 135 G HA3 -0.264 3.714 3.960 0.031 0.000 0.280 135 G C -0.205 174.717 174.900 0.036 0.000 1.067 135 G CA 0.108 45.219 45.100 0.020 0.000 0.902 135 G HN 0.239 nan 8.290 nan 0.000 0.500 136 L N -0.686 120.563 121.223 0.044 0.000 2.319 136 L HA 0.580 4.938 4.340 0.031 0.000 0.267 136 L C 0.399 177.311 176.870 0.071 0.000 1.011 136 L CA -1.344 53.541 54.840 0.073 0.000 0.818 136 L CB 1.332 43.446 42.059 0.092 0.000 1.316 136 L HN 0.001 nan 8.230 nan 0.000 0.432 137 E N 1.252 121.501 120.200 0.081 0.000 2.383 137 E HA 0.039 4.407 4.350 0.031 0.000 0.264 137 E C 0.795 177.447 176.600 0.086 0.000 1.050 137 E CA -0.026 56.416 56.400 0.071 0.000 0.896 137 E CB 1.270 31.009 29.700 0.064 0.000 0.982 137 E HN 0.531 nan 8.360 nan 0.000 0.424 138 L N 2.223 123.490 121.223 0.073 0.000 2.042 138 L HA -0.277 4.082 4.340 0.031 0.000 0.210 138 L C 2.216 179.148 176.870 0.103 0.000 1.076 138 L CA 2.089 56.979 54.840 0.082 0.000 0.749 138 L CB -0.348 41.747 42.059 0.061 0.000 0.893 138 L HN 0.547 nan 8.230 nan 0.000 0.432 139 S N -1.820 113.932 115.700 0.088 0.000 2.370 139 S HA -0.216 4.272 4.470 0.031 0.000 0.226 139 S C 1.794 176.469 174.600 0.126 0.000 1.033 139 S CA 1.827 60.082 58.200 0.092 0.000 1.011 139 S CB -0.967 62.272 63.200 0.066 0.000 0.852 139 S HN 0.453 nan 8.310 nan 0.000 0.457 140 T N 2.174 116.811 114.554 0.140 0.000 2.746 140 T HA -0.013 4.356 4.350 0.031 0.000 0.267 140 T C 1.915 176.779 174.700 0.273 0.000 1.039 140 T CA 1.412 63.632 62.100 0.199 0.000 1.142 140 T CB -0.596 68.399 68.868 0.212 0.000 0.866 140 T HN 0.298 nan 8.240 nan 0.000 0.444 141 V N 1.160 121.219 119.914 0.241 0.000 2.343 141 V HA -0.158 3.980 4.120 0.031 0.000 0.247 141 V C 2.713 179.060 176.094 0.423 0.000 1.051 141 V CA 1.942 64.427 62.300 0.308 0.000 1.036 141 V CB -0.781 31.195 31.823 0.254 0.000 0.654 141 V HN 0.491 nan 8.190 nan 0.000 0.451 142 S N 0.289 116.166 115.700 0.294 0.000 2.368 142 S HA -0.218 4.271 4.470 0.031 0.000 0.225 142 S C 1.948 176.693 174.600 0.242 0.000 1.030 142 S CA 1.806 60.166 58.200 0.266 0.000 0.999 142 S CB -0.454 62.838 63.200 0.154 0.000 0.844 142 S HN 0.646 nan 8.310 nan 0.000 0.459 143 N N 0.759 119.575 118.700 0.193 0.000 2.104 143 N HA -0.095 4.663 4.740 0.031 0.000 0.190 143 N C 1.429 177.002 175.510 0.105 0.000 1.024 143 N CA 1.371 54.499 53.050 0.131 0.000 0.853 143 N CB -0.816 37.742 38.487 0.117 0.000 1.008 143 N HN 0.552 nan 8.380 nan 0.000 0.424 144 F N 0.946 120.933 119.950 0.062 0.000 2.095 144 F HA -0.164 4.378 4.527 0.024 0.000 0.298 144 F C 1.922 177.561 175.800 -0.270 0.000 1.104 144 F CA 1.389 59.333 58.000 -0.095 0.000 1.232 144 F CB -0.596 38.275 39.000 -0.215 0.000 0.987 144 F HN -0.100 nan 8.300 nan 0.000 0.475 145 F N 0.043 119.904 119.950 -0.148 0.000 2.186 145 F HA -0.188 4.358 4.527 0.031 0.000 0.299 145 F C 2.474 178.153 175.800 -0.202 0.000 1.090 145 F CA 1.435 59.311 58.000 -0.207 0.000 1.307 145 F CB -0.659 38.408 39.000 0.112 0.000 1.019 145 F HN -0.041 nan 8.300 nan 0.000 0.489 146 M N -0.341 119.281 119.600 0.036 0.000 2.117 146 M HA -0.212 4.286 4.480 0.031 0.000 0.262 146 M C 1.791 178.022 176.300 -0.114 0.000 1.065 146 M CA 1.376 56.675 55.300 -0.002 0.000 1.114 146 M CB -0.557 32.059 32.600 0.027 0.000 1.361 146 M HN 0.103 nan 8.290 nan 0.000 0.408 147 N N 0.729 119.303 118.700 -0.209 0.000 2.216 147 N HA -0.023 4.735 4.740 0.031 0.000 0.183 147 N C 1.757 177.030 175.510 -0.396 0.000 1.017 147 N CA 1.513 54.415 53.050 -0.246 0.000 0.861 147 N CB -0.306 38.058 38.487 -0.205 0.000 0.986 147 N HN 0.304 nan 8.380 nan 0.000 0.428 148 A N 1.622 123.991 122.820 -0.751 0.000 1.902 148 A HA -0.090 4.248 4.320 0.031 0.000 0.217 148 A C 2.269 179.487 177.584 -0.610 0.000 1.181 148 A CA 1.024 52.424 52.037 -1.061 0.000 0.623 148 A CB -0.346 17.339 19.000 -2.191 0.000 0.818 148 A HN 0.198 nan 8.150 nan 0.000 0.443 149 R N -1.034 119.313 120.500 -0.254 0.000 2.073 149 R HA -0.120 4.239 4.340 0.031 0.000 0.234 149 R C 2.537 178.840 176.300 0.005 0.000 1.134 149 R CA 1.610 57.763 56.100 0.087 0.000 0.952 149 R CB -0.301 30.084 30.300 0.141 0.000 0.850 149 R HN 0.598 nan 8.270 nan 0.000 0.433 150 R N 0.965 121.430 120.500 -0.059 0.000 2.092 150 R HA -0.069 4.289 4.340 0.031 0.000 0.231 150 R C 1.428 177.696 176.300 -0.053 0.000 1.119 150 R CA 1.386 57.458 56.100 -0.045 0.000 0.970 150 R CB 0.159 30.427 30.300 -0.052 0.000 0.864 150 R HN 0.105 nan 8.270 nan 0.000 0.440 151 R N -0.268 120.173 120.500 -0.100 0.000 2.432 151 R HA 0.104 4.463 4.340 0.031 0.000 0.260 151 R C 1.834 178.091 176.300 -0.072 0.000 0.935 151 R CA 0.548 56.599 56.100 -0.082 0.000 1.080 151 R CB 0.775 31.017 30.300 -0.097 0.000 1.155 151 R HN 0.269 nan 8.270 nan 0.000 0.531 152 S N 1.599 117.264 115.700 -0.059 0.000 2.368 152 S HA -0.162 4.327 4.470 0.031 0.000 0.224 152 S C 2.009 176.625 174.600 0.027 0.000 1.029 152 S CA 0.940 59.143 58.200 0.005 0.000 0.988 152 S CB -0.412 62.877 63.200 0.148 0.000 0.838 152 S HN 0.177 nan 8.310 nan 0.000 0.462 153 L N 1.065 122.303 121.223 0.025 0.000 2.169 153 L HA -0.125 4.234 4.340 0.031 0.000 0.244 153 L C 0.722 177.603 176.870 0.019 0.000 1.122 153 L CA 2.256 57.108 54.840 0.021 0.000 0.848 153 L CB -1.874 40.192 42.059 0.011 0.000 0.953 153 L HN 0.566 nan 8.230 nan 0.000 0.447 154 D N -2.431 117.977 120.400 0.013 0.000 2.694 154 D HA 0.257 4.916 4.640 0.031 0.000 0.260 154 D C -0.982 175.326 176.300 0.014 0.000 1.250 154 D CA -0.484 53.526 54.000 0.015 0.000 0.763 154 D CB 1.397 42.207 40.800 0.015 0.000 1.311 154 D HN 0.312 nan 8.370 nan 0.000 0.420 155 K N 0.000 120.410 120.400 0.016 0.000 2.780 155 K HA 0.000 4.338 4.320 0.031 0.000 0.191 155 K CA 0.000 56.297 56.287 0.017 0.000 0.838 155 K CB 0.000 32.511 32.500 0.018 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543