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 3ccg_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXWSYDKITD YLXNNLGEKR YKHSLGVXDT AVRLAGIYNE DTEKARIAGL DATA SEQUENCE VHDCAKKLPG EKIIEICTNE GYELGDEDIR NSYLLHGLAG RILAKKVIGI DATA SEQUENCE DDEDVLNAIE FHTTGRPNXS LLEKIIYIAD YIEPGREFKG VDELRKAADE DATA SEQUENCE DLNKALLXSF DNTIKFVIDK GGFLHHNTIE ARNYLISRK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 0 G C 0.000 174.906 174.900 0.010 0.000 0.946 0 G CA 0.000 45.109 45.100 0.016 0.000 0.502 3 S N 0.216 115.982 115.700 0.109 0.000 2.584 3 S HA 0.139 4.599 4.470 -0.016 0.000 0.270 3 S C 0.690 175.310 174.600 0.034 0.000 1.346 3 S CA 0.214 58.436 58.200 0.038 0.000 1.018 3 S CB 0.806 64.030 63.200 0.040 0.000 0.899 3 S HN 0.351 nan 8.310 nan 0.000 0.542 4 Y N 0.753 121.109 120.300 0.093 0.000 2.256 4 Y HA -0.107 4.434 4.550 -0.016 0.000 0.288 4 Y C 2.183 178.140 175.900 0.095 0.000 1.155 4 Y CA 1.816 59.975 58.100 0.099 0.000 1.203 4 Y CB -0.395 38.111 38.460 0.077 0.000 0.980 4 Y HN 0.637 nan 8.280 nan 0.000 0.530 5 D N -0.385 120.133 120.400 0.197 0.000 2.183 5 D HA -0.129 4.502 4.640 -0.016 0.000 0.203 5 D C 2.050 178.384 176.300 0.057 0.000 0.969 5 D CA 1.023 55.092 54.000 0.115 0.000 0.842 5 D CB -0.158 40.683 40.800 0.068 0.000 0.957 5 D HN 0.278 nan 8.370 nan 0.000 0.484 6 K N 0.488 120.893 120.400 0.009 0.000 2.057 6 K HA -0.040 4.270 4.320 -0.016 0.000 0.206 6 K C 2.156 178.778 176.600 0.036 0.000 1.050 6 K CA 0.628 56.843 56.287 -0.121 0.000 0.935 6 K CB -0.042 32.242 32.500 -0.360 0.000 0.715 6 K HN 0.041 nan 8.250 nan 0.000 0.439 7 I N 1.223 121.918 120.570 0.209 0.000 2.179 7 I HA -0.295 3.866 4.170 -0.016 0.000 0.242 7 I C 2.432 178.740 176.117 0.318 0.000 1.088 7 I CA 1.831 63.336 61.300 0.343 0.000 1.357 7 I CB -0.603 37.551 38.000 0.256 0.000 1.051 7 I HN 0.419 nan 8.210 nan 0.000 0.409 8 T N -2.221 112.486 114.554 0.254 0.000 2.788 8 T HA -0.239 4.101 4.350 -0.016 0.000 0.268 8 T C 1.524 176.253 174.700 0.048 0.000 1.044 8 T CA 1.699 63.943 62.100 0.239 0.000 1.139 8 T CB -0.536 68.492 68.868 0.267 0.000 0.867 8 T HN 0.330 nan 8.240 nan 0.000 0.454 9 D N 0.127 120.553 120.400 0.043 0.000 2.117 9 D HA -0.149 4.482 4.640 -0.016 0.000 0.197 9 D C 1.839 178.157 176.300 0.030 0.000 0.987 9 D CA 0.895 54.881 54.000 -0.023 0.000 0.829 9 D CB -0.453 40.327 40.800 -0.033 0.000 0.961 9 D HN 0.525 nan 8.370 nan 0.000 0.460 10 Y N 0.764 121.066 120.300 0.003 0.000 2.145 10 Y HA -0.001 4.539 4.550 -0.017 0.000 0.286 10 Y C 0.710 176.648 175.900 0.065 0.000 1.145 10 Y CA 1.023 59.169 58.100 0.076 0.000 1.148 10 Y CB -0.200 38.422 38.460 0.269 0.000 0.981 10 Y HN -0.052 nan 8.280 nan 0.000 0.507 14 N N 0.109 118.682 118.700 -0.211 0.000 2.454 14 N HA 0.274 5.004 4.740 -0.016 0.000 0.177 14 N C 0.992 176.427 175.510 -0.125 0.000 1.049 14 N CA 0.547 53.465 53.050 -0.220 0.000 0.887 14 N CB 0.775 39.014 38.487 -0.413 0.000 1.095 14 N HN 0.266 nan 8.380 nan 0.000 0.446 15 L N 0.019 121.194 121.223 -0.080 0.000 2.470 15 L HA 0.278 4.608 4.340 -0.016 0.000 0.219 15 L C 0.909 177.779 176.870 -0.000 0.000 1.071 15 L CA 0.137 54.965 54.840 -0.020 0.000 0.850 15 L CB -0.111 41.977 42.059 0.049 0.000 1.040 15 L HN 0.075 nan 8.230 nan 0.000 0.475 16 G N 0.443 109.237 108.800 -0.010 0.000 2.781 16 G HA2 -0.286 3.664 3.960 -0.016 0.000 0.683 16 G HA3 -0.286 3.664 3.960 -0.016 0.000 0.683 16 G C 0.291 175.225 174.900 0.057 0.000 1.390 16 G CA 0.046 45.147 45.100 0.001 0.000 0.850 16 G HN 0.012 nan 8.290 nan 0.000 0.557 17 E N -0.190 120.040 120.200 0.050 0.000 2.038 17 E HA -0.197 4.144 4.350 -0.016 0.000 0.195 17 E C 2.834 179.510 176.600 0.126 0.000 1.000 17 E CA 2.702 59.161 56.400 0.099 0.000 0.803 17 E CB -0.479 29.256 29.700 0.059 0.000 0.750 17 E HN 1.227 nan 8.360 nan 0.000 0.448 18 K N -0.374 120.071 120.400 0.075 0.000 2.026 18 K HA -0.060 4.250 4.320 -0.016 0.000 0.208 18 K C 2.490 179.141 176.600 0.085 0.000 1.048 18 K CA 1.766 58.090 56.287 0.062 0.000 0.929 18 K CB -0.729 31.786 32.500 0.025 0.000 0.713 18 K HN 0.352 nan 8.250 nan 0.000 0.439 19 R N -0.735 119.814 120.500 0.082 0.000 2.115 19 R HA 0.025 4.356 4.340 -0.016 0.000 0.226 19 R C 2.115 178.514 176.300 0.164 0.000 1.100 19 R CA 1.739 57.902 56.100 0.105 0.000 0.980 19 R CB -1.004 29.323 30.300 0.045 0.000 0.875 19 R HN 0.625 nan 8.270 nan 0.000 0.445 20 Y N 0.574 120.901 120.300 0.044 0.000 2.200 20 Y HA -0.182 4.358 4.550 -0.016 0.000 0.290 20 Y C 2.370 178.301 175.900 0.052 0.000 1.137 20 Y CA 2.192 60.316 58.100 0.040 0.000 1.163 20 Y CB -0.495 37.980 38.460 0.024 0.000 0.988 20 Y HN -0.001 nan 8.280 nan 0.000 0.518 21 K N -0.548 119.844 120.400 -0.013 0.000 2.057 21 K HA -0.269 4.041 4.320 -0.016 0.000 0.207 21 K C 2.139 178.699 176.600 -0.067 0.000 1.049 21 K CA 2.024 58.257 56.287 -0.090 0.000 0.931 21 K CB -1.241 31.274 32.500 0.025 0.000 0.714 21 K HN 0.837 nan 8.250 nan 0.000 0.440 22 H N 0.187 119.220 119.070 -0.061 0.000 2.319 22 H HA -0.069 4.477 4.556 -0.017 0.000 0.297 22 H C 2.112 177.425 175.328 -0.026 0.000 1.097 22 H CA 2.691 58.721 56.048 -0.030 0.000 1.285 22 H CB -0.545 29.215 29.762 -0.002 0.000 1.368 22 H HN 0.378 nan 8.280 nan 0.000 0.495 23 S N 0.139 115.731 115.700 -0.180 0.000 2.382 23 S HA -0.094 4.367 4.470 -0.016 0.000 0.228 23 S C 2.299 176.767 174.600 -0.219 0.000 1.027 23 S CA 1.244 59.323 58.200 -0.202 0.000 0.991 23 S CB -0.265 62.873 63.200 -0.105 0.000 0.823 23 S HN 0.381 nan 8.310 nan 0.000 0.469 24 L N 0.983 122.021 121.223 -0.308 0.000 2.093 24 L HA -0.052 4.279 4.340 -0.016 0.000 0.208 24 L C 2.745 179.516 176.870 -0.164 0.000 1.085 24 L CA 1.122 55.811 54.840 -0.251 0.000 0.755 24 L CB -1.087 40.788 42.059 -0.308 0.000 0.904 24 L HN 0.418 nan 8.230 nan 0.000 0.435 25 G N -0.159 108.545 108.800 -0.159 0.000 2.418 25 G HA2 -0.108 3.842 3.960 -0.016 0.000 0.217 25 G HA3 -0.108 3.842 3.960 -0.016 0.000 0.217 25 G C 0.929 175.746 174.900 -0.139 0.000 1.158 25 G CA 0.196 45.226 45.100 -0.117 0.000 0.771 25 G HN 0.087 nan 8.290 nan 0.000 0.545 29 T N 1.232 115.760 114.554 -0.043 0.000 2.746 29 T HA -0.050 4.290 4.350 -0.016 0.000 0.267 29 T C 1.960 176.654 174.700 -0.010 0.000 1.039 29 T CA 1.885 63.970 62.100 -0.025 0.000 1.142 29 T CB -0.202 68.647 68.868 -0.032 0.000 0.866 29 T HN 0.274 nan 8.240 nan 0.000 0.444 30 A N 0.991 123.795 122.820 -0.027 0.000 1.908 30 A HA -0.069 4.242 4.320 -0.016 0.000 0.218 30 A C 2.584 180.177 177.584 0.014 0.000 1.181 30 A CA 1.420 53.452 52.037 -0.008 0.000 0.627 30 A CB -1.044 17.939 19.000 -0.027 0.000 0.818 30 A HN 0.359 nan 8.150 nan 0.000 0.445 31 V N -0.071 119.844 119.914 0.002 0.000 2.343 31 V HA -0.247 3.863 4.120 -0.016 0.000 0.247 31 V C 2.644 178.746 176.094 0.013 0.000 1.051 31 V CA 2.261 64.565 62.300 0.007 0.000 1.036 31 V CB -0.793 31.024 31.823 -0.009 0.000 0.654 31 V HN 0.676 nan 8.190 nan 0.000 0.451 32 R N -0.156 120.349 120.500 0.008 0.000 2.073 32 R HA -0.135 4.196 4.340 -0.016 0.000 0.234 32 R C 2.270 178.589 176.300 0.031 0.000 1.134 32 R CA 1.668 57.773 56.100 0.009 0.000 0.952 32 R CB -0.273 30.029 30.300 0.002 0.000 0.850 32 R HN 0.444 nan 8.270 nan 0.000 0.433 33 L N 0.154 121.417 121.223 0.067 0.000 2.141 33 L HA -0.068 4.263 4.340 -0.016 0.000 0.209 33 L C 2.686 179.667 176.870 0.186 0.000 1.094 33 L CA 1.024 55.955 54.840 0.151 0.000 0.763 33 L CB -0.486 41.679 42.059 0.177 0.000 0.908 33 L HN 0.322 nan 8.230 nan 0.000 0.437 34 A N 0.442 123.330 122.820 0.114 0.000 1.933 34 A HA -0.138 4.172 4.320 -0.016 0.000 0.218 34 A C 2.404 180.032 177.584 0.074 0.000 1.175 34 A CA 1.753 53.852 52.037 0.102 0.000 0.628 34 A CB -1.171 17.866 19.000 0.062 0.000 0.814 34 A HN 0.438 nan 8.150 nan 0.000 0.444 35 G N 0.039 108.860 108.800 0.036 0.000 2.421 35 G HA2 -0.186 3.764 3.960 -0.016 0.000 0.216 35 G HA3 -0.186 3.764 3.960 -0.016 0.000 0.216 35 G C 1.522 176.401 174.900 -0.035 0.000 1.171 35 G CA 1.110 46.211 45.100 0.001 0.000 0.775 35 G HN 0.480 nan 8.290 nan 0.000 0.543 36 I N -0.941 119.582 120.570 -0.078 0.000 2.226 36 I HA -0.147 4.014 4.170 -0.016 0.000 0.245 36 I C 1.846 177.753 176.117 -0.350 0.000 1.100 36 I CA 1.027 62.172 61.300 -0.259 0.000 1.374 36 I CB -0.080 37.673 38.000 -0.412 0.000 1.057 36 I HN 0.157 nan 8.210 nan 0.000 0.413 37 Y N 0.414 120.717 120.300 0.005 0.000 2.485 37 Y HA 0.203 4.744 4.550 -0.015 0.000 0.260 37 Y C 0.476 176.381 175.900 0.009 0.000 1.173 37 Y CA -0.541 57.563 58.100 0.008 0.000 1.252 37 Y CB -0.174 38.292 38.460 0.010 0.000 1.123 37 Y HN 0.142 nan 8.280 nan 0.000 0.524 38 N N 1.390 120.149 118.700 0.099 0.000 2.756 38 N HA -0.204 4.526 4.740 -0.016 0.000 0.248 38 N C -0.415 175.141 175.510 0.077 0.000 1.062 38 N CA 0.914 54.005 53.050 0.068 0.000 0.696 38 N CB -0.979 37.538 38.487 0.050 0.000 0.946 38 N HN 0.432 nan 8.380 nan 0.000 0.548 39 E N 1.125 121.378 120.200 0.089 0.000 2.248 39 E HA 0.236 4.576 4.350 -0.016 0.000 0.272 39 E C -0.401 176.230 176.600 0.052 0.000 1.008 39 E CA -0.631 55.811 56.400 0.070 0.000 0.856 39 E CB 0.738 30.483 29.700 0.075 0.000 1.120 39 E HN 0.147 nan 8.360 nan 0.000 0.397 40 D N 1.646 122.073 120.400 0.045 0.000 2.472 40 D HA -0.083 4.547 4.640 -0.016 0.000 0.248 40 D C 0.692 177.016 176.300 0.041 0.000 1.174 40 D CA 0.787 54.811 54.000 0.040 0.000 0.883 40 D CB 0.935 41.758 40.800 0.039 0.000 1.149 40 D HN 0.630 nan 8.370 nan 0.000 0.488 41 T N 1.258 115.833 114.554 0.035 0.000 2.904 41 T HA -0.173 4.167 4.350 -0.016 0.000 0.267 41 T C 1.534 176.257 174.700 0.039 0.000 1.059 41 T CA 0.858 62.976 62.100 0.031 0.000 1.137 41 T CB 0.106 68.985 68.868 0.018 0.000 0.879 41 T HN 0.336 nan 8.240 nan 0.000 0.467 42 E N 1.269 121.500 120.200 0.051 0.000 2.112 42 E HA 0.069 4.409 4.350 -0.016 0.000 0.190 42 E C 2.249 178.904 176.600 0.091 0.000 0.979 42 E CA 0.944 57.393 56.400 0.082 0.000 0.814 42 E CB -0.159 29.600 29.700 0.099 0.000 0.762 42 E HN 0.569 nan 8.360 nan 0.000 0.460 43 K N -0.117 120.323 120.400 0.067 0.000 2.063 43 K HA -0.134 4.177 4.320 -0.016 0.000 0.208 43 K C 2.115 178.749 176.600 0.057 0.000 1.048 43 K CA 1.293 57.615 56.287 0.059 0.000 0.928 43 K CB -0.232 32.296 32.500 0.047 0.000 0.713 43 K HN 0.159 nan 8.250 nan 0.000 0.442 44 A N 1.525 124.375 122.820 0.050 0.000 1.902 44 A HA -0.204 4.106 4.320 -0.016 0.000 0.217 44 A C 2.117 179.725 177.584 0.040 0.000 1.181 44 A CA 1.524 53.585 52.037 0.039 0.000 0.623 44 A CB -0.507 18.514 19.000 0.035 0.000 0.818 44 A HN 0.242 nan 8.150 nan 0.000 0.443 45 R N -0.265 120.267 120.500 0.054 0.000 2.082 45 R HA -0.145 4.185 4.340 -0.016 0.000 0.234 45 R C 2.005 178.375 176.300 0.117 0.000 1.136 45 R CA 2.195 58.335 56.100 0.066 0.000 0.935 45 R CB -0.457 29.884 30.300 0.068 0.000 0.842 45 R HN 0.542 nan 8.270 nan 0.000 0.430 46 I N 0.550 121.214 120.570 0.158 0.000 2.252 46 I HA -0.200 3.961 4.170 -0.016 0.000 0.245 46 I C 2.632 178.806 176.117 0.094 0.000 1.102 46 I CA 1.203 62.600 61.300 0.161 0.000 1.385 46 I CB -0.376 37.693 38.000 0.115 0.000 1.064 46 I HN 0.322 nan 8.210 nan 0.000 0.414 47 A N 0.983 123.844 122.820 0.068 0.000 1.902 47 A HA -0.115 4.195 4.320 -0.016 0.000 0.217 47 A C 2.442 180.059 177.584 0.055 0.000 1.181 47 A CA 1.914 53.983 52.037 0.054 0.000 0.623 47 A CB -1.439 17.587 19.000 0.044 0.000 0.818 47 A HN 0.457 nan 8.150 nan 0.000 0.443 48 G N -0.322 108.494 108.800 0.027 0.000 2.402 48 G HA2 -0.115 3.835 3.960 -0.016 0.000 0.216 48 G HA3 -0.115 3.835 3.960 -0.016 0.000 0.216 48 G C 1.478 176.437 174.900 0.098 0.000 1.162 48 G CA 1.150 46.240 45.100 -0.017 0.000 0.777 48 G HN 0.466 nan 8.290 nan 0.000 0.539 49 L N 1.373 122.650 121.223 0.091 0.000 2.046 49 L HA -0.024 4.307 4.340 -0.016 0.000 0.208 49 L C 2.635 179.576 176.870 0.118 0.000 1.077 49 L CA 2.234 57.136 54.840 0.104 0.000 0.747 49 L CB -0.261 41.889 42.059 0.153 0.000 0.896 49 L HN 0.241 nan 8.230 nan 0.000 0.432 50 V N -2.999 116.981 119.914 0.109 0.000 3.621 50 V HA 0.036 4.146 4.120 -0.016 0.000 0.285 50 V C 2.299 178.395 176.094 0.004 0.000 1.346 50 V CA 0.517 62.859 62.300 0.070 0.000 1.104 50 V CB -1.138 30.720 31.823 0.059 0.000 0.913 50 V HN 0.681 nan 8.190 nan 0.000 0.432 51 H N 0.108 119.133 119.070 -0.075 0.000 2.422 51 H HA -0.118 4.428 4.556 -0.017 0.000 0.298 51 H C 0.689 175.931 175.328 -0.142 0.000 1.098 51 H CA 1.916 57.848 56.048 -0.193 0.000 1.315 51 H CB -0.222 29.297 29.762 -0.403 0.000 1.382 51 H HN 0.468 nan 8.280 nan 0.000 0.523 52 D N 0.780 120.684 120.400 -0.826 0.000 2.427 52 D HA 0.076 4.706 4.640 -0.016 0.000 0.224 52 D C 1.816 178.052 176.300 -0.106 0.000 1.157 52 D CA 0.307 54.059 54.000 -0.414 0.000 0.828 52 D CB -0.538 39.972 40.800 -0.482 0.000 0.974 52 D HN 0.573 nan 8.370 nan 0.000 0.498 53 C N -0.563 118.717 119.300 -0.034 0.000 2.410 53 C HA 0.068 4.518 4.460 -0.016 0.000 0.281 53 C C 2.098 177.125 174.990 0.061 0.000 1.318 53 C CA 0.687 59.743 59.018 0.064 0.000 1.776 53 C CB -1.028 26.810 27.740 0.164 0.000 1.942 53 C HN 0.246 nan 8.230 nan 0.000 0.508 54 A N -0.097 122.769 122.820 0.077 0.000 2.387 54 A HA 0.264 4.575 4.320 -0.016 0.000 0.234 54 A C 1.930 179.546 177.584 0.054 0.000 1.253 54 A CA 0.623 52.706 52.037 0.076 0.000 0.894 54 A CB -0.404 18.654 19.000 0.098 0.000 0.963 54 A HN 0.505 nan 8.150 nan 0.000 0.508 55 K N 0.994 121.390 120.400 -0.006 0.000 2.103 55 K HA -0.081 4.230 4.320 -0.016 0.000 0.207 55 K C 1.114 177.632 176.600 -0.136 0.000 1.048 55 K CA 1.492 57.669 56.287 -0.184 0.000 0.930 55 K CB 0.012 32.382 32.500 -0.218 0.000 0.716 55 K HN 0.158 nan 8.250 nan 0.000 0.444 56 K N 0.562 120.915 120.400 -0.078 0.000 2.469 56 K HA 0.167 4.477 4.320 -0.016 0.000 0.201 56 K C -0.159 176.418 176.600 -0.038 0.000 1.028 56 K CA 0.029 56.278 56.287 -0.063 0.000 1.170 56 K CB -0.037 32.426 32.500 -0.061 0.000 0.874 56 K HN 0.191 nan 8.250 nan 0.000 0.507 57 L N 2.074 123.286 121.223 -0.020 0.000 2.357 57 L HA 0.272 4.603 4.340 -0.016 0.000 0.273 57 L C -2.025 174.851 176.870 0.010 0.000 1.080 57 L CA -2.090 52.751 54.840 0.001 0.000 0.803 57 L CB 0.389 42.458 42.059 0.018 0.000 1.174 57 L HN -0.142 nan 8.230 nan 0.000 0.443 58 P HA 0.057 nan 4.420 nan 0.000 0.272 58 P C 0.674 177.996 177.300 0.037 0.000 1.223 58 P CA -0.209 62.904 63.100 0.021 0.000 0.784 58 P CB 0.761 32.471 31.700 0.017 0.000 0.923 59 G N 1.376 110.207 108.800 0.051 0.000 2.440 59 G HA2 -0.301 3.649 3.960 -0.016 0.000 0.218 59 G HA3 -0.301 3.649 3.960 -0.016 0.000 0.218 59 G C 1.341 176.269 174.900 0.046 0.000 1.154 59 G CA 0.704 45.843 45.100 0.064 0.000 0.767 59 G HN 0.652 nan 8.290 nan 0.000 0.552 60 E N 0.143 120.365 120.200 0.038 0.000 2.077 60 E HA -0.205 4.135 4.350 -0.016 0.000 0.193 60 E C 2.356 178.973 176.600 0.027 0.000 0.989 60 E CA 1.464 57.882 56.400 0.030 0.000 0.800 60 E CB -0.075 29.640 29.700 0.026 0.000 0.746 60 E HN 0.314 nan 8.360 nan 0.000 0.452 61 K N 0.866 121.283 120.400 0.027 0.000 2.062 61 K HA -0.060 4.250 4.320 -0.016 0.000 0.205 61 K C 1.918 178.534 176.600 0.027 0.000 1.051 61 K CA 1.161 57.463 56.287 0.026 0.000 0.941 61 K CB -0.383 32.131 32.500 0.024 0.000 0.719 61 K HN 0.207 nan 8.250 nan 0.000 0.440 62 I N 0.404 120.993 120.570 0.031 0.000 2.151 62 I HA -0.313 3.847 4.170 -0.016 0.000 0.243 62 I C 2.131 178.257 176.117 0.016 0.000 1.080 62 I CA 1.462 62.778 61.300 0.027 0.000 1.339 62 I CB -0.233 37.792 38.000 0.042 0.000 1.039 62 I HN 0.137 nan 8.210 nan 0.000 0.409 63 I N 0.306 120.889 120.570 0.021 0.000 2.226 63 I HA -0.315 3.845 4.170 -0.016 0.000 0.245 63 I C 2.596 178.727 176.117 0.024 0.000 1.100 63 I CA 1.452 62.763 61.300 0.019 0.000 1.374 63 I CB -0.421 37.592 38.000 0.021 0.000 1.057 63 I HN 0.296 nan 8.210 nan 0.000 0.413 64 E N 1.502 121.716 120.200 0.025 0.000 2.049 64 E HA -0.258 4.082 4.350 -0.016 0.000 0.198 64 E C 2.319 178.938 176.600 0.031 0.000 1.007 64 E CA 1.740 58.156 56.400 0.027 0.000 0.809 64 E CB -0.091 29.624 29.700 0.025 0.000 0.749 64 E HN 0.427 nan 8.360 nan 0.000 0.450 65 I N 0.516 121.103 120.570 0.028 0.000 2.163 65 I HA -0.376 3.784 4.170 -0.016 0.000 0.243 65 I C 2.610 178.752 176.117 0.042 0.000 1.085 65 I CA 0.983 62.302 61.300 0.031 0.000 1.347 65 I CB -0.258 37.755 38.000 0.022 0.000 1.044 65 I HN 0.383 nan 8.210 nan 0.000 0.408 66 C N -0.014 119.304 119.300 0.031 0.000 2.446 66 C HA -0.135 4.316 4.460 -0.016 0.000 0.277 66 C C 3.008 178.081 174.990 0.138 0.000 1.275 66 C CA 1.407 60.456 59.018 0.053 0.000 1.727 66 C CB -1.125 26.607 27.740 -0.013 0.000 2.010 66 C HN 0.508 nan 8.230 nan 0.000 0.486 67 T N 0.830 115.434 114.554 0.084 0.000 2.708 67 T HA -0.178 4.162 4.350 -0.016 0.000 0.266 67 T C 1.816 176.553 174.700 0.062 0.000 1.037 67 T CA 1.430 63.574 62.100 0.074 0.000 1.146 67 T CB -0.553 68.342 68.868 0.045 0.000 0.865 67 T HN 0.606 nan 8.240 nan 0.000 0.435 68 N N 0.639 119.371 118.700 0.054 0.000 2.223 68 N HA -0.142 4.588 4.740 -0.016 0.000 0.185 68 N C 1.265 176.801 175.510 0.044 0.000 1.016 68 N CA 0.944 54.018 53.050 0.040 0.000 0.863 68 N CB 0.083 38.591 38.487 0.035 0.000 0.983 68 N HN 0.270 nan 8.380 nan 0.000 0.429 69 E N -0.475 119.773 120.200 0.080 0.000 2.489 69 E HA 0.074 4.414 4.350 -0.016 0.000 0.193 69 E C 1.006 177.626 176.600 0.033 0.000 1.057 69 E CA 0.416 56.867 56.400 0.085 0.000 0.866 69 E CB 0.134 29.927 29.700 0.155 0.000 0.916 69 E HN 0.570 nan 8.360 nan 0.000 0.500 70 G N 0.556 109.365 108.800 0.015 0.000 2.184 70 G HA2 -0.253 3.697 3.960 -0.016 0.000 0.206 70 G HA3 -0.253 3.697 3.960 -0.016 0.000 0.206 70 G C -0.177 174.621 174.900 -0.169 0.000 0.995 70 G CA -0.396 44.647 45.100 -0.095 0.000 0.651 70 G HN 0.205 nan 8.290 nan 0.000 0.511 71 Y N 1.623 121.919 120.300 -0.008 0.000 2.377 71 Y HA 0.489 5.028 4.550 -0.018 0.000 0.330 71 Y C 0.896 176.794 175.900 -0.003 0.000 1.108 71 Y CA 0.597 58.694 58.100 -0.006 0.000 1.308 71 Y CB 0.733 39.185 38.460 -0.013 0.000 1.216 71 Y HN 0.387 nan 8.280 nan 0.000 0.518 72 E N 5.115 125.382 120.200 0.112 0.000 2.152 72 E HA 0.517 4.857 4.350 -0.016 0.000 0.285 72 E C -1.132 175.520 176.600 0.087 0.000 1.043 72 E CA -0.563 55.879 56.400 0.069 0.000 0.839 72 E CB 0.184 29.903 29.700 0.031 0.000 1.069 72 E HN 0.697 nan 8.360 nan 0.000 0.399 73 L N 2.582 123.842 121.223 0.062 0.000 2.322 73 L HA 0.728 5.058 4.340 -0.016 0.000 0.281 73 L C 0.989 177.870 176.870 0.018 0.000 1.014 73 L CA -1.157 53.711 54.840 0.047 0.000 0.815 73 L CB 2.316 44.398 42.059 0.039 0.000 1.247 73 L HN 0.729 nan 8.230 nan 0.000 0.421 74 G N 0.305 109.108 108.800 0.004 0.000 2.522 74 G HA2 0.176 4.126 3.960 -0.016 0.000 0.304 74 G HA3 0.176 4.126 3.960 -0.016 0.000 0.304 74 G C 0.163 175.038 174.900 -0.040 0.000 1.210 74 G CA -0.343 44.742 45.100 -0.024 0.000 0.960 74 G HN 0.650 nan 8.290 nan 0.000 0.497 75 D N -0.686 119.679 120.400 -0.058 0.000 2.182 75 D HA -0.102 4.529 4.640 -0.016 0.000 0.201 75 D C 2.618 178.843 176.300 -0.125 0.000 0.986 75 D CA 1.513 55.466 54.000 -0.078 0.000 0.847 75 D CB -0.037 40.717 40.800 -0.077 0.000 0.942 75 D HN 0.539 nan 8.370 nan 0.000 0.467 76 E N 0.668 120.788 120.200 -0.134 0.000 2.204 76 E HA -0.135 4.205 4.350 -0.016 0.000 0.194 76 E C 1.328 177.847 176.600 -0.136 0.000 0.989 76 E CA 1.082 57.372 56.400 -0.184 0.000 0.824 76 E CB -0.551 29.043 29.700 -0.177 0.000 0.756 76 E HN 0.374 nan 8.360 nan 0.000 0.477 77 D N 0.265 120.630 120.400 -0.059 0.000 2.213 77 D HA 0.146 4.776 4.640 -0.016 0.000 0.205 77 D C 2.076 178.373 176.300 -0.006 0.000 0.961 77 D CA 1.003 55.013 54.000 0.016 0.000 0.853 77 D CB -0.082 40.746 40.800 0.048 0.000 0.967 77 D HN 0.411 nan 8.370 nan 0.000 0.496 78 I N 0.651 121.202 120.570 -0.032 0.000 2.617 78 I HA -0.103 4.057 4.170 -0.016 0.000 0.256 78 I C 2.552 178.654 176.117 -0.026 0.000 1.167 78 I CA 0.240 61.528 61.300 -0.020 0.000 1.469 78 I CB 0.012 38.001 38.000 -0.018 0.000 1.098 78 I HN -0.151 nan 8.210 nan 0.000 0.436 79 R N 1.776 122.221 120.500 -0.091 0.000 2.094 79 R HA -0.196 4.134 4.340 -0.016 0.000 0.239 79 R C 1.153 177.451 176.300 -0.004 0.000 1.137 79 R CA 1.915 57.924 56.100 -0.152 0.000 0.943 79 R CB -0.394 29.631 30.300 -0.459 0.000 0.850 79 R HN 0.471 nan 8.270 nan 0.000 0.433 80 N N -0.425 118.286 118.700 0.018 0.000 3.012 80 N HA 0.140 4.870 4.740 -0.016 0.000 0.270 80 N C 0.400 175.925 175.510 0.024 0.000 1.469 80 N CA 0.206 53.323 53.050 0.112 0.000 0.928 80 N CB 0.775 39.336 38.487 0.123 0.000 1.219 80 N HN 0.414 nan 8.380 nan 0.000 0.492 81 S N -0.975 114.783 115.700 0.097 0.000 2.474 81 S HA -0.188 4.273 4.470 -0.016 0.000 0.235 81 S C 1.849 176.500 174.600 0.084 0.000 0.997 81 S CA 1.361 59.599 58.200 0.064 0.000 0.949 81 S CB -0.907 62.341 63.200 0.081 0.000 0.766 81 S HN 0.910 nan 8.310 nan 0.000 0.517 82 Y N 1.854 122.202 120.300 0.080 0.000 2.293 82 Y HA 0.330 4.872 4.550 -0.013 0.000 0.291 82 Y C 0.892 176.899 175.900 0.179 0.000 1.137 82 Y CA -0.537 57.630 58.100 0.112 0.000 1.202 82 Y CB -0.831 37.680 38.460 0.084 0.000 0.990 82 Y HN 0.142 nan 8.280 nan 0.000 0.537 83 L N 1.775 122.584 121.223 -0.690 0.000 0.000 83 L HA 0.390 4.720 4.340 -0.016 0.000 0.000 83 L C 0.511 177.174 176.870 -0.345 0.000 0.000 83 L CA 0.514 55.020 54.840 -0.557 0.000 0.000 83 L CB 0.025 41.747 42.059 -0.563 0.000 0.000 83 L HN 0.583 nan 8.230 nan 0.000 0.000 84 L N -1.534 nan 121.223 nan 0.000 0.000 84 L HA 0.126 4.456 4.340 -0.016 0.000 0.000 84 L C 0.874 177.665 176.870 -0.132 0.000 0.000 84 L CA -1.004 53.737 54.840 -0.164 0.000 0.000 84 L CB 0.309 42.319 42.059 -0.081 0.000 0.000 84 L HN 0.635 nan 8.230 nan 0.000 0.000 85 H N 0.513 119.526 119.070 -0.095 0.000 2.489 85 H HA -0.057 4.490 4.556 -0.015 0.000 0.293 85 H C 1.438 176.748 175.328 -0.031 0.000 1.066 85 H CA 1.510 57.537 56.048 -0.035 0.000 1.305 85 H CB -0.330 29.449 29.762 0.029 0.000 1.386 85 H HN 0.715 nan 8.280 nan 0.000 0.551 86 G N 1.973 110.455 108.800 -0.531 0.000 2.433 86 G HA2 -0.244 3.706 3.960 -0.016 0.000 0.216 86 G HA3 -0.244 3.706 3.960 -0.016 0.000 0.216 86 G C 1.762 176.513 174.900 -0.247 0.000 1.186 86 G CA 0.898 45.795 45.100 -0.338 0.000 0.779 86 G HN 0.419 nan 8.290 nan 0.000 0.543 87 L N 1.411 122.434 121.223 -0.333 0.000 2.056 87 L HA 0.206 4.537 4.340 -0.016 0.000 0.207 87 L C 3.016 179.723 176.870 -0.271 0.000 1.078 87 L CA 2.120 56.729 54.840 -0.384 0.000 0.749 87 L CB -0.794 40.993 42.059 -0.453 0.000 0.901 87 L HN 0.238 nan 8.230 nan 0.000 0.433 88 A N -0.566 122.157 122.820 -0.161 0.000 1.933 88 A HA -0.038 4.272 4.320 -0.016 0.000 0.218 88 A C 2.329 179.887 177.584 -0.043 0.000 1.175 88 A CA 1.426 53.416 52.037 -0.078 0.000 0.628 88 A CB -1.514 17.478 19.000 -0.014 0.000 0.814 88 A HN 0.524 nan 8.150 nan 0.000 0.444 89 G N -0.519 108.270 108.800 -0.019 0.000 2.422 89 G HA2 -0.247 3.703 3.960 -0.016 0.000 0.218 89 G HA3 -0.247 3.703 3.960 -0.016 0.000 0.218 89 G C 1.712 176.593 174.900 -0.032 0.000 1.146 89 G CA 0.982 46.089 45.100 0.012 0.000 0.769 89 G HN 0.579 nan 8.290 nan 0.000 0.547 90 R N 0.192 120.644 120.500 -0.079 0.000 2.091 90 R HA -0.016 4.315 4.340 -0.016 0.000 0.238 90 R C 2.480 178.732 176.300 -0.080 0.000 1.136 90 R CA 1.358 57.403 56.100 -0.092 0.000 0.959 90 R CB -0.369 29.838 30.300 -0.156 0.000 0.856 90 R HN 0.418 nan 8.270 nan 0.000 0.437 91 I N 0.972 121.489 120.570 -0.088 0.000 2.226 91 I HA -0.303 3.858 4.170 -0.016 0.000 0.245 91 I C 2.274 178.358 176.117 -0.054 0.000 1.100 91 I CA 1.159 62.431 61.300 -0.047 0.000 1.374 91 I CB -0.192 37.788 38.000 -0.033 0.000 1.057 91 I HN 0.234 nan 8.210 nan 0.000 0.413 92 L N 0.399 121.593 121.223 -0.049 0.000 2.056 92 L HA -0.180 4.150 4.340 -0.016 0.000 0.207 92 L C 2.893 179.668 176.870 -0.158 0.000 1.078 92 L CA 1.273 56.073 54.840 -0.067 0.000 0.749 92 L CB -0.823 41.245 42.059 0.016 0.000 0.901 92 L HN 0.233 nan 8.230 nan 0.000 0.433 93 A N 0.495 123.239 122.820 -0.127 0.000 1.908 93 A HA -0.286 4.025 4.320 -0.016 0.000 0.218 93 A C 2.325 179.788 177.584 -0.201 0.000 1.181 93 A CA 2.321 54.257 52.037 -0.169 0.000 0.627 93 A CB -0.419 18.525 19.000 -0.094 0.000 0.818 93 A HN 0.296 nan 8.150 nan 0.000 0.445 94 K N -0.427 119.890 120.400 -0.138 0.000 2.007 94 K HA -0.060 4.251 4.320 -0.016 0.000 0.206 94 K C 1.774 178.283 176.600 -0.152 0.000 1.047 94 K CA 1.591 57.805 56.287 -0.121 0.000 0.937 94 K CB -0.040 32.424 32.500 -0.059 0.000 0.718 94 K HN 0.221 nan 8.250 nan 0.000 0.438 95 K N -0.246 120.070 120.400 -0.140 0.000 2.262 95 K HA 0.104 4.414 4.320 -0.016 0.000 0.200 95 K C 1.934 178.418 176.600 -0.193 0.000 1.049 95 K CA 0.642 56.853 56.287 -0.127 0.000 0.979 95 K CB 0.358 32.818 32.500 -0.066 0.000 0.773 95 K HN 0.066 nan 8.250 nan 0.000 0.474 96 V N 0.734 120.465 119.914 -0.306 0.000 2.627 96 V HA 0.054 4.164 4.120 -0.016 0.000 0.239 96 V C 2.060 177.528 176.094 -1.044 0.000 1.077 96 V CA 0.632 62.650 62.300 -0.471 0.000 1.103 96 V CB -0.019 31.567 31.823 -0.396 0.000 0.802 96 V HN 0.044 nan 8.190 nan 0.000 0.482 97 I N 0.793 120.715 120.570 -1.081 0.000 2.876 97 I HA 0.186 4.346 4.170 -0.016 0.000 0.264 97 I C 1.728 177.323 176.117 -0.870 0.000 1.204 97 I CA 1.119 61.574 61.300 -1.410 0.000 1.485 97 I CB -0.278 37.225 38.000 -0.828 0.000 1.103 97 I HN 0.533 nan 8.210 nan 0.000 0.446 98 G N 2.068 110.555 108.800 -0.522 0.000 2.137 98 G HA2 -0.254 3.696 3.960 -0.016 0.000 0.237 98 G HA3 -0.254 3.696 3.960 -0.016 0.000 0.237 98 G C 0.140 174.922 174.900 -0.197 0.000 1.002 98 G CA -0.396 44.528 45.100 -0.293 0.000 0.702 98 G HN 0.324 nan 8.290 nan 0.000 0.515 99 I N 0.860 121.313 120.570 -0.195 0.000 2.379 99 I HA 0.239 4.399 4.170 -0.016 0.000 0.290 99 I C 0.558 176.625 176.117 -0.083 0.000 1.063 99 I CA -0.356 60.869 61.300 -0.124 0.000 1.351 99 I CB 0.916 38.847 38.000 -0.114 0.000 1.410 99 I HN -0.036 nan 8.210 nan 0.000 0.505 100 D N 3.050 123.417 120.400 -0.055 0.000 2.417 100 D HA -0.028 4.602 4.640 -0.016 0.000 0.207 100 D C 0.519 176.811 176.300 -0.014 0.000 1.075 100 D CA 0.337 54.317 54.000 -0.033 0.000 0.851 100 D CB 0.238 41.021 40.800 -0.028 0.000 0.976 100 D HN 0.523 nan 8.370 nan 0.000 0.505 101 D N 1.932 122.325 120.400 -0.011 0.000 2.412 101 D HA -0.077 4.553 4.640 -0.016 0.000 0.257 101 D C 1.423 177.731 176.300 0.013 0.000 1.217 101 D CA 0.308 54.311 54.000 0.005 0.000 0.897 101 D CB 1.353 42.159 40.800 0.010 0.000 1.132 101 D HN 0.020 nan 8.370 nan 0.000 0.493 102 E N 2.506 122.718 120.200 0.020 0.000 2.110 102 E HA -0.239 4.101 4.350 -0.016 0.000 0.193 102 E C 1.354 177.981 176.600 0.045 0.000 0.988 102 E CA 1.343 57.762 56.400 0.033 0.000 0.804 102 E CB -0.409 29.311 29.700 0.034 0.000 0.745 102 E HN 0.662 nan 8.360 nan 0.000 0.458 103 D N 0.527 120.951 120.400 0.040 0.000 2.097 103 D HA -0.083 4.547 4.640 -0.016 0.000 0.197 103 D C 1.990 178.323 176.300 0.054 0.000 0.984 103 D CA 1.472 55.501 54.000 0.048 0.000 0.826 103 D CB -0.327 40.496 40.800 0.038 0.000 0.973 103 D HN 0.291 nan 8.370 nan 0.000 0.460 104 V N 0.809 120.748 119.914 0.042 0.000 2.287 104 V HA -0.250 3.860 4.120 -0.016 0.000 0.248 104 V C 2.750 178.868 176.094 0.040 0.000 1.053 104 V CA 1.356 63.680 62.300 0.040 0.000 1.027 104 V CB -0.533 31.306 31.823 0.025 0.000 0.646 104 V HN 0.283 nan 8.190 nan 0.000 0.447 105 L N 0.029 121.269 121.223 0.029 0.000 2.046 105 L HA -0.176 4.154 4.340 -0.016 0.000 0.208 105 L C 2.502 179.392 176.870 0.034 0.000 1.077 105 L CA 1.544 56.394 54.840 0.017 0.000 0.747 105 L CB -0.812 41.252 42.059 0.009 0.000 0.896 105 L HN 0.379 nan 8.230 nan 0.000 0.432 106 N N 0.412 119.166 118.700 0.089 0.000 2.104 106 N HA -0.168 4.562 4.740 -0.016 0.000 0.190 106 N C 1.890 177.531 175.510 0.218 0.000 1.024 106 N CA 1.616 54.781 53.050 0.192 0.000 0.853 106 N CB -0.348 38.278 38.487 0.231 0.000 1.008 106 N HN 0.325 nan 8.380 nan 0.000 0.424 107 A N 1.117 124.028 122.820 0.153 0.000 1.908 107 A HA -0.087 4.224 4.320 -0.016 0.000 0.218 107 A C 2.337 180.024 177.584 0.170 0.000 1.181 107 A CA 0.987 53.119 52.037 0.159 0.000 0.627 107 A CB -0.628 18.434 19.000 0.104 0.000 0.818 107 A HN 0.233 nan 8.150 nan 0.000 0.445 108 I N -0.877 119.762 120.570 0.115 0.000 2.202 108 I HA -0.235 3.926 4.170 -0.016 0.000 0.242 108 I C 2.552 178.745 176.117 0.128 0.000 1.091 108 I CA 1.702 63.084 61.300 0.136 0.000 1.368 108 I CB -0.418 37.617 38.000 0.059 0.000 1.058 108 I HN 0.524 nan 8.210 nan 0.000 0.410 109 E N 1.173 121.320 120.200 -0.089 0.000 2.070 109 E HA -0.235 4.105 4.350 -0.016 0.000 0.197 109 E C 1.421 177.698 176.600 -0.538 0.000 1.004 109 E CA 1.726 57.876 56.400 -0.417 0.000 0.805 109 E CB -0.010 29.249 29.700 -0.734 0.000 0.744 109 E HN 0.445 nan 8.360 nan 0.000 0.451 110 F N 0.186 120.135 119.950 -0.002 0.000 2.639 110 F HA 0.120 4.635 4.527 -0.021 0.000 0.300 110 F C 1.655 177.492 175.800 0.062 0.000 1.109 110 F CA 0.079 58.060 58.000 -0.032 0.000 1.335 110 F CB 0.053 39.035 39.000 -0.030 0.000 1.014 110 F HN 0.215 nan 8.300 nan 0.000 0.537 111 H N -1.201 117.960 119.070 0.152 0.000 2.524 111 H HA -0.058 4.489 4.556 -0.015 0.000 0.282 111 H C 1.743 177.204 175.328 0.221 0.000 1.016 111 H CA 1.722 57.905 56.048 0.225 0.000 1.270 111 H CB -0.593 29.250 29.762 0.136 0.000 1.394 111 H HN 0.323 nan 8.280 nan 0.000 0.568 112 T N -1.135 113.143 114.554 -0.461 0.000 3.014 112 T HA -0.041 4.299 4.350 -0.016 0.000 0.263 112 T C 1.849 176.540 174.700 -0.016 0.000 1.078 112 T CA 1.306 63.182 62.100 -0.375 0.000 1.135 112 T CB -0.310 68.175 68.868 -0.639 0.000 0.895 112 T HN 0.527 nan 8.240 nan 0.000 0.480 113 T N -2.785 111.786 114.554 0.028 0.000 2.954 113 T HA 0.545 4.886 4.350 -0.016 0.000 0.252 113 T C 1.295 176.050 174.700 0.093 0.000 0.983 113 T CA 0.498 62.617 62.100 0.032 0.000 0.941 113 T CB -0.035 68.657 68.868 -0.294 0.000 1.141 113 T HN 1.137 nan 8.240 nan 0.000 0.500 114 G N 2.253 111.140 108.800 0.144 0.000 2.828 114 G HA2 0.076 4.027 3.960 -0.016 0.000 0.463 114 G HA3 0.076 4.027 3.960 -0.016 0.000 0.463 114 G C -0.545 174.259 174.900 -0.160 0.000 1.394 114 G CA -0.261 44.815 45.100 -0.040 0.000 0.862 114 G HN 1.094 nan 8.290 nan 0.000 0.540 115 R N -1.753 118.575 120.500 -0.288 0.000 2.752 115 R HA 0.688 5.019 4.340 -0.016 0.000 0.277 115 R C -3.318 172.745 176.300 -0.395 0.000 1.024 115 R CA -1.466 54.395 56.100 -0.399 0.000 0.866 115 R CB 0.625 30.497 30.300 -0.713 0.000 1.278 115 R HN 0.546 nan 8.270 nan 0.000 0.473 116 P HA 0.137 nan 4.420 nan 0.000 0.272 116 P C -0.583 176.244 177.300 -0.789 0.000 1.223 116 P CA 0.145 62.908 63.100 -0.562 0.000 0.784 116 P CB 0.471 31.947 31.700 -0.375 0.000 0.923 120 L N 1.135 122.345 121.223 -0.023 0.000 2.042 120 L HA 0.092 4.422 4.340 -0.016 0.000 0.210 120 L C 2.138 178.995 176.870 -0.021 0.000 1.076 120 L CA 2.369 57.185 54.840 -0.040 0.000 0.749 120 L CB -1.070 40.977 42.059 -0.020 0.000 0.893 120 L HN 0.843 nan 8.230 nan 0.000 0.432 121 L N -0.327 120.901 121.223 0.009 0.000 2.046 121 L HA -0.190 4.141 4.340 -0.016 0.000 0.208 121 L C 2.396 179.292 176.870 0.043 0.000 1.077 121 L CA 1.785 56.642 54.840 0.028 0.000 0.747 121 L CB -0.703 41.379 42.059 0.038 0.000 0.896 121 L HN 0.405 nan 8.230 nan 0.000 0.432 122 E N -0.463 119.767 120.200 0.050 0.000 2.085 122 E HA -0.267 4.074 4.350 -0.016 0.000 0.194 122 E C 2.112 178.773 176.600 0.102 0.000 0.994 122 E CA 1.638 58.092 56.400 0.090 0.000 0.801 122 E CB -0.110 29.632 29.700 0.071 0.000 0.743 122 E HN 0.531 nan 8.360 nan 0.000 0.453 123 K N 0.494 120.915 120.400 0.035 0.000 2.026 123 K HA -0.121 4.189 4.320 -0.016 0.000 0.208 123 K C 2.205 178.842 176.600 0.061 0.000 1.048 123 K CA 1.100 57.400 56.287 0.022 0.000 0.929 123 K CB -0.173 32.283 32.500 -0.073 0.000 0.713 123 K HN 0.125 nan 8.250 nan 0.000 0.439 124 I N 1.167 121.746 120.570 0.014 0.000 2.208 124 I HA -0.291 3.870 4.170 -0.016 0.000 0.245 124 I C 2.130 178.272 176.117 0.042 0.000 1.097 124 I CA 0.973 62.285 61.300 0.021 0.000 1.363 124 I CB -0.253 37.758 38.000 0.018 0.000 1.051 124 I HN 0.137 nan 8.210 nan 0.000 0.413 125 I N -0.153 120.449 120.570 0.053 0.000 2.286 125 I HA -0.283 3.877 4.170 -0.016 0.000 0.245 125 I C 2.529 178.671 176.117 0.042 0.000 1.104 125 I CA 1.598 62.898 61.300 0.001 0.000 1.397 125 I CB -1.453 36.553 38.000 0.009 0.000 1.072 125 I HN 0.251 nan 8.210 nan 0.000 0.417 126 Y N 1.533 121.874 120.300 0.068 0.000 2.097 126 Y HA -0.264 4.276 4.550 -0.015 0.000 0.282 126 Y C 2.569 178.581 175.900 0.187 0.000 1.152 126 Y CA 1.862 60.053 58.100 0.153 0.000 1.136 126 Y CB -0.322 38.224 38.460 0.144 0.000 0.975 126 Y HN 0.052 nan 8.280 nan 0.000 0.498 127 I N 0.388 121.093 120.570 0.226 0.000 2.500 127 I HA -0.065 4.095 4.170 -0.016 0.000 0.252 127 I C 2.403 178.587 176.117 0.110 0.000 1.142 127 I CA 1.320 62.715 61.300 0.158 0.000 1.451 127 I CB -0.787 37.291 38.000 0.130 0.000 1.093 127 I HN 0.306 nan 8.210 nan 0.000 0.430 128 A N -0.288 122.553 122.820 0.035 0.000 1.978 128 A HA -0.293 4.017 4.320 -0.016 0.000 0.220 128 A C 2.074 179.626 177.584 -0.053 0.000 1.170 128 A CA 2.138 54.163 52.037 -0.020 0.000 0.636 128 A CB -0.920 18.030 19.000 -0.083 0.000 0.810 128 A HN 0.495 nan 8.150 nan 0.000 0.448 129 D N -1.707 118.629 120.400 -0.106 0.000 2.149 129 D HA -0.171 4.460 4.640 -0.016 0.000 0.198 129 D C 1.524 177.783 176.300 -0.068 0.000 0.990 129 D CA 1.441 55.372 54.000 -0.115 0.000 0.839 129 D CB -0.238 40.460 40.800 -0.169 0.000 0.948 129 D HN 0.588 nan 8.370 nan 0.000 0.460 130 Y N -0.072 120.223 120.300 -0.009 0.000 2.337 130 Y HA 0.073 4.613 4.550 -0.017 0.000 0.293 130 Y C 2.061 178.085 175.900 0.208 0.000 1.123 130 Y CA 0.888 59.048 58.100 0.101 0.000 1.201 130 Y CB -0.101 38.385 38.460 0.044 0.000 1.011 130 Y HN 0.129 nan 8.280 nan 0.000 0.545 131 I N -1.094 119.615 120.570 0.233 0.000 4.082 131 I HA 0.249 4.409 4.170 -0.016 0.000 0.337 131 I C 0.063 176.219 176.117 0.064 0.000 1.352 131 I CA -0.505 60.876 61.300 0.135 0.000 1.097 131 I CB -0.352 37.708 38.000 0.099 0.000 1.048 131 I HN -0.073 nan 8.210 nan 0.000 0.393 132 E N 2.205 122.440 120.200 0.060 0.000 2.437 132 E HA 0.111 4.452 4.350 -0.016 0.000 0.263 132 E C -1.855 174.762 176.600 0.028 0.000 1.030 132 E CA -1.169 55.243 56.400 0.020 0.000 0.934 132 E CB -0.223 29.467 29.700 -0.016 0.000 0.943 132 E HN 0.061 nan 8.360 nan 0.000 0.444 133 P HA -0.105 nan 4.420 nan 0.000 0.219 133 P C 1.099 178.404 177.300 0.008 0.000 1.146 133 P CA 1.720 64.819 63.100 -0.002 0.000 0.808 133 P CB 0.060 31.754 31.700 -0.010 0.000 0.779 134 G N -1.057 107.761 108.800 0.029 0.000 2.744 134 G HA2 -0.083 3.867 3.960 -0.016 0.000 0.211 134 G HA3 -0.083 3.867 3.960 -0.016 0.000 0.211 134 G C 0.744 175.677 174.900 0.056 0.000 1.143 134 G CA -0.075 45.050 45.100 0.042 0.000 0.788 134 G HN 0.237 nan 8.290 nan 0.000 0.534 135 R N 0.111 120.651 120.500 0.067 0.000 2.457 135 R HA 0.510 4.840 4.340 -0.016 0.000 0.284 135 R C -1.020 175.286 176.300 0.011 0.000 1.024 135 R CA -0.429 55.732 56.100 0.102 0.000 1.025 135 R CB 1.301 31.730 30.300 0.216 0.000 1.063 135 R HN 0.133 nan 8.270 nan 0.000 0.493 136 E N 3.017 123.251 120.200 0.056 0.000 2.378 136 E HA 0.286 4.627 4.350 -0.016 0.000 0.282 136 E C -1.793 174.857 176.600 0.083 0.000 0.910 136 E CA -0.589 55.786 56.400 -0.041 0.000 0.816 136 E CB 0.489 30.187 29.700 -0.003 0.000 1.359 136 E HN 0.401 nan 8.360 nan 0.000 0.397 137 F N 1.069 121.023 119.950 0.006 0.000 2.741 137 F HA 0.518 5.036 4.527 -0.015 0.000 0.311 137 F C -0.784 175.025 175.800 0.015 0.000 1.149 137 F CA -1.377 56.627 58.000 0.006 0.000 0.930 137 F CB 0.962 39.960 39.000 -0.003 0.000 1.312 137 F HN 0.192 nan 8.300 nan 0.000 0.450 138 K N 1.206 121.761 120.400 0.258 0.000 2.430 138 K HA 0.400 4.711 4.320 -0.016 0.000 0.280 138 K C 0.945 177.655 176.600 0.184 0.000 1.063 138 K CA 1.419 57.797 56.287 0.153 0.000 1.071 138 K CB -0.265 32.325 32.500 0.151 0.000 0.899 138 K HN 1.464 nan 8.250 nan 0.000 0.473 139 G N 2.458 111.273 108.800 0.025 0.000 2.175 139 G HA2 -0.274 3.676 3.960 -0.016 0.000 0.244 139 G HA3 -0.274 3.676 3.960 -0.016 0.000 0.244 139 G C 0.567 175.416 174.900 -0.085 0.000 0.982 139 G CA 0.148 45.264 45.100 0.026 0.000 0.641 139 G HN 0.566 nan 8.290 nan 0.000 0.527 140 V N 0.484 120.134 119.914 -0.440 0.000 2.594 140 V HA 0.062 4.172 4.120 -0.016 0.000 0.253 140 V C 2.629 178.570 176.094 -0.256 0.000 1.069 140 V CA 3.612 65.510 62.300 -0.669 0.000 1.082 140 V CB -0.596 30.481 31.823 -1.243 0.000 0.680 140 V HN 0.808 nan 8.190 nan 0.000 0.469 141 D N -1.126 119.167 120.400 -0.178 0.000 2.123 141 D HA -0.182 4.448 4.640 -0.016 0.000 0.200 141 D C 1.811 178.082 176.300 -0.049 0.000 0.976 141 D CA 1.229 55.172 54.000 -0.096 0.000 0.831 141 D CB -0.396 40.358 40.800 -0.077 0.000 0.974 141 D HN 0.628 nan 8.370 nan 0.000 0.469 142 E N -0.421 119.760 120.200 -0.032 0.000 2.152 142 E HA 0.049 4.389 4.350 -0.016 0.000 0.192 142 E C 1.926 178.528 176.600 0.004 0.000 0.983 142 E CA 0.147 56.544 56.400 -0.006 0.000 0.818 142 E CB -0.186 29.518 29.700 0.007 0.000 0.758 142 E HN 0.436 nan 8.360 nan 0.000 0.467 143 L N 0.668 121.896 121.223 0.008 0.000 2.056 143 L HA -0.087 4.244 4.340 -0.016 0.000 0.207 143 L C 1.983 178.868 176.870 0.024 0.000 1.078 143 L CA 1.705 56.562 54.840 0.028 0.000 0.749 143 L CB -0.171 41.937 42.059 0.080 0.000 0.901 143 L HN -0.054 nan 8.230 nan 0.000 0.433 144 R N -0.739 119.765 120.500 0.007 0.000 2.081 144 R HA -0.157 4.173 4.340 -0.016 0.000 0.235 144 R C 2.303 178.613 176.300 0.016 0.000 1.131 144 R CA 1.556 57.662 56.100 0.010 0.000 0.960 144 R CB -0.247 30.044 30.300 -0.016 0.000 0.856 144 R HN 0.320 nan 8.270 nan 0.000 0.436 145 K N 0.085 120.488 120.400 0.006 0.000 2.026 145 K HA -0.113 4.197 4.320 -0.016 0.000 0.208 145 K C 2.154 178.769 176.600 0.025 0.000 1.048 145 K CA 1.460 57.753 56.287 0.010 0.000 0.929 145 K CB -0.160 32.342 32.500 0.003 0.000 0.713 145 K HN 0.156 nan 8.250 nan 0.000 0.439 146 A N 1.335 124.170 122.820 0.026 0.000 1.933 146 A HA -0.109 4.201 4.320 -0.016 0.000 0.218 146 A C 2.326 179.946 177.584 0.060 0.000 1.175 146 A CA 1.819 53.876 52.037 0.033 0.000 0.628 146 A CB -0.594 18.415 19.000 0.016 0.000 0.814 146 A HN 0.357 nan 8.150 nan 0.000 0.444 147 A N -0.057 122.800 122.820 0.063 0.000 1.933 147 A HA -0.169 4.141 4.320 -0.016 0.000 0.218 147 A C 1.707 179.409 177.584 0.197 0.000 1.175 147 A CA 1.847 53.945 52.037 0.103 0.000 0.628 147 A CB -0.522 18.529 19.000 0.084 0.000 0.814 147 A HN 0.435 nan 8.150 nan 0.000 0.444 148 D N -0.550 119.923 120.400 0.122 0.000 2.219 148 D HA -0.066 4.565 4.640 -0.016 0.000 0.205 148 D C 1.778 178.114 176.300 0.059 0.000 0.970 148 D CA 1.354 55.403 54.000 0.082 0.000 0.851 148 D CB -0.039 40.772 40.800 0.018 0.000 0.943 148 D HN 0.726 nan 8.370 nan 0.000 0.488 149 E N -0.814 119.448 120.200 0.104 0.000 2.332 149 E HA 0.043 4.383 4.350 -0.016 0.000 0.202 149 E C -0.001 176.692 176.600 0.155 0.000 0.877 149 E CA 0.110 56.560 56.400 0.083 0.000 0.979 149 E CB 0.991 30.717 29.700 0.044 0.000 0.969 149 E HN -0.088 nan 8.360 nan 0.000 0.495 150 D N 0.463 120.959 120.400 0.160 0.000 2.381 150 D HA 0.053 4.683 4.640 -0.016 0.000 0.245 150 D C 0.174 176.509 176.300 0.058 0.000 1.297 150 D CA -0.253 53.816 54.000 0.114 0.000 0.931 150 D CB 1.095 41.931 40.800 0.060 0.000 1.334 150 D HN -0.050 nan 8.370 nan 0.000 0.535 151 L N 3.605 124.838 121.223 0.017 0.000 2.013 151 L HA -0.111 4.220 4.340 -0.016 0.000 0.212 151 L C 1.504 178.311 176.870 -0.106 0.000 1.073 151 L CA 1.877 56.641 54.840 -0.126 0.000 0.753 151 L CB -0.538 41.250 42.059 -0.452 0.000 0.890 151 L HN 0.320 nan 8.230 nan 0.000 0.432 152 N N -0.140 118.512 118.700 -0.080 0.000 2.166 152 N HA -0.229 4.502 4.740 -0.016 0.000 0.186 152 N C 1.824 177.300 175.510 -0.057 0.000 1.019 152 N CA 1.409 54.423 53.050 -0.060 0.000 0.856 152 N CB -0.309 38.166 38.487 -0.021 0.000 0.993 152 N HN 0.462 nan 8.380 nan 0.000 0.426 153 K N 0.918 121.299 120.400 -0.033 0.000 2.057 153 K HA -0.050 4.260 4.320 -0.016 0.000 0.207 153 K C 1.904 178.470 176.600 -0.056 0.000 1.049 153 K CA 1.331 57.601 56.287 -0.027 0.000 0.931 153 K CB -0.094 32.404 32.500 -0.003 0.000 0.714 153 K HN 0.089 nan 8.250 nan 0.000 0.440 154 A N 1.473 124.256 122.820 -0.061 0.000 1.902 154 A HA -0.136 4.174 4.320 -0.016 0.000 0.217 154 A C 2.165 179.643 177.584 -0.177 0.000 1.181 154 A CA 1.338 53.328 52.037 -0.078 0.000 0.623 154 A CB -0.643 18.333 19.000 -0.039 0.000 0.818 154 A HN 0.349 nan 8.150 nan 0.000 0.443 155 L N -1.025 120.050 121.223 -0.248 0.000 2.042 155 L HA -0.108 4.222 4.340 -0.016 0.000 0.210 155 L C 1.536 177.961 176.870 -0.742 0.000 1.076 155 L CA 0.317 54.820 54.840 -0.561 0.000 0.749 155 L CB -0.550 41.211 42.059 -0.497 0.000 0.893 155 L HN 0.445 nan 8.230 nan 0.000 0.432 159 F N 3.355 123.290 119.950 -0.024 0.000 2.102 159 F HA 0.078 4.597 4.527 -0.012 0.000 0.298 159 F C 2.182 177.997 175.800 0.026 0.000 1.105 159 F CA 1.556 59.559 58.000 0.005 0.000 1.239 159 F CB -0.982 38.002 39.000 -0.026 0.000 0.991 159 F HN 0.244 nan 8.300 nan 0.000 0.474 160 D N -0.207 120.316 120.400 0.204 0.000 2.104 160 D HA -0.204 4.426 4.640 -0.016 0.000 0.194 160 D C 2.018 178.391 176.300 0.122 0.000 0.994 160 D CA 1.420 55.500 54.000 0.134 0.000 0.830 160 D CB -0.717 40.139 40.800 0.093 0.000 0.959 160 D HN 0.241 nan 8.370 nan 0.000 0.452 161 N N -0.254 118.506 118.700 0.099 0.000 2.120 161 N HA -0.123 4.607 4.740 -0.016 0.000 0.188 161 N C 1.576 177.176 175.510 0.150 0.000 1.024 161 N CA 1.779 54.891 53.050 0.103 0.000 0.852 161 N CB -0.111 38.407 38.487 0.053 0.000 1.003 161 N HN -0.044 nan 8.380 nan 0.000 0.424 162 T N 0.465 115.110 114.554 0.152 0.000 2.684 162 T HA -0.084 4.257 4.350 -0.016 0.000 0.267 162 T C 1.855 176.696 174.700 0.236 0.000 1.036 162 T CA 1.417 63.641 62.100 0.207 0.000 1.148 162 T CB -0.297 68.715 68.868 0.240 0.000 0.863 162 T HN 0.227 nan 8.240 nan 0.000 0.436 163 I N 0.517 121.200 120.570 0.188 0.000 2.226 163 I HA -0.162 3.998 4.170 -0.016 0.000 0.245 163 I C 2.549 178.748 176.117 0.138 0.000 1.100 163 I CA 1.330 62.720 61.300 0.150 0.000 1.374 163 I CB -0.268 37.801 38.000 0.114 0.000 1.057 163 I HN 0.175 nan 8.210 nan 0.000 0.413 164 K N 0.121 120.605 120.400 0.141 0.000 2.097 164 K HA -0.190 4.120 4.320 -0.016 0.000 0.206 164 K C 2.131 178.807 176.600 0.128 0.000 1.049 164 K CA 1.509 57.864 56.287 0.114 0.000 0.933 164 K CB -0.268 32.298 32.500 0.109 0.000 0.717 164 K HN 0.178 nan 8.250 nan 0.000 0.442 165 F N 1.380 121.360 119.950 0.050 0.000 2.146 165 F HA -0.203 4.314 4.527 -0.017 0.000 0.298 165 F C 1.940 177.764 175.800 0.041 0.000 1.096 165 F CA 1.044 59.069 58.000 0.042 0.000 1.275 165 F CB -0.145 38.881 39.000 0.045 0.000 1.008 165 F HN -0.289 nan 8.300 nan 0.000 0.480 166 V N 0.791 120.809 119.914 0.173 0.000 2.343 166 V HA -0.317 3.794 4.120 -0.016 0.000 0.247 166 V C 2.410 178.479 176.094 -0.042 0.000 1.051 166 V CA 2.100 64.445 62.300 0.076 0.000 1.036 166 V CB -0.611 31.312 31.823 0.166 0.000 0.654 166 V HN 0.369 nan 8.190 nan 0.000 0.451 167 I N 0.056 120.619 120.570 -0.011 0.000 2.163 167 I HA -0.253 3.908 4.170 -0.016 0.000 0.243 167 I C 2.323 178.387 176.117 -0.088 0.000 1.085 167 I CA 1.708 62.988 61.300 -0.033 0.000 1.347 167 I CB -0.496 37.503 38.000 -0.001 0.000 1.044 167 I HN 0.319 nan 8.210 nan 0.000 0.408 168 D N 0.855 121.179 120.400 -0.126 0.000 2.149 168 D HA -0.157 4.474 4.640 -0.016 0.000 0.198 168 D C 1.949 178.115 176.300 -0.223 0.000 0.990 168 D CA 1.159 55.058 54.000 -0.168 0.000 0.839 168 D CB -0.171 40.510 40.800 -0.200 0.000 0.948 168 D HN 0.186 nan 8.370 nan 0.000 0.460 169 K N -0.422 119.787 120.400 -0.317 0.000 2.426 169 K HA 0.173 4.483 4.320 -0.016 0.000 0.193 169 K C 1.242 177.734 176.600 -0.180 0.000 1.028 169 K CA 0.483 56.596 56.287 -0.290 0.000 1.047 169 K CB 0.125 32.381 32.500 -0.407 0.000 0.821 169 K HN 0.175 nan 8.250 nan 0.000 0.513 170 G N 1.031 109.739 108.800 -0.153 0.000 2.176 170 G HA2 -0.241 3.710 3.960 -0.016 0.000 0.252 170 G HA3 -0.241 3.710 3.960 -0.016 0.000 0.252 170 G C 0.496 175.277 174.900 -0.197 0.000 1.024 170 G CA 0.284 45.296 45.100 -0.147 0.000 0.755 170 G HN 0.553 nan 8.290 nan 0.000 0.507 171 G N -1.221 107.487 108.800 -0.153 0.000 2.537 171 G HA2 0.669 4.619 3.960 -0.016 0.000 0.297 171 G HA3 0.669 4.619 3.960 -0.016 0.000 0.297 171 G C -0.155 174.654 174.900 -0.152 0.000 1.310 171 G CA -1.111 43.886 45.100 -0.171 0.000 1.027 171 G HN 0.224 nan 8.290 nan 0.000 0.505 172 F N -0.699 119.298 119.950 0.078 0.000 2.399 172 F HA 0.415 4.934 4.527 -0.012 0.000 0.342 172 F C 0.644 176.498 175.800 0.091 0.000 1.106 172 F CA -0.222 57.821 58.000 0.072 0.000 1.196 172 F CB 1.165 40.208 39.000 0.071 0.000 1.163 172 F HN -0.054 nan 8.300 nan 0.000 0.547 173 L N 3.699 125.088 121.223 0.277 0.000 2.296 173 L HA 0.291 4.621 4.340 -0.016 0.000 0.286 173 L C -0.012 176.962 176.870 0.172 0.000 1.023 173 L CA -0.664 54.293 54.840 0.195 0.000 0.812 173 L CB 0.891 43.029 42.059 0.133 0.000 1.223 173 L HN 0.551 nan 8.230 nan 0.000 0.421 174 H N 2.222 121.332 119.070 0.068 0.000 2.646 174 H HA 0.037 4.584 4.556 -0.015 0.000 0.325 174 H C 0.850 176.157 175.328 -0.036 0.000 1.075 174 H CA -0.006 56.048 56.048 0.011 0.000 1.421 174 H CB 1.149 30.878 29.762 -0.055 0.000 1.461 174 H HN 0.794 nan 8.280 nan 0.000 0.525 175 H N 3.425 122.389 119.070 -0.177 0.000 2.422 175 H HA -0.122 4.430 4.556 -0.006 0.000 0.298 175 H C 1.104 176.465 175.328 0.055 0.000 1.098 175 H CA 1.597 57.608 56.048 -0.061 0.000 1.315 175 H CB 0.236 29.921 29.762 -0.127 0.000 1.382 175 H HN 0.437 nan 8.280 nan 0.000 0.523 176 N N 0.158 118.646 118.700 -0.353 0.000 2.166 176 N HA -0.103 4.627 4.740 -0.016 0.000 0.186 176 N C 1.659 177.024 175.510 -0.241 0.000 1.019 176 N CA 1.728 54.610 53.050 -0.281 0.000 0.856 176 N CB -0.396 37.954 38.487 -0.228 0.000 0.993 176 N HN 0.531 nan 8.380 nan 0.000 0.426 177 T N 1.660 116.104 114.554 -0.183 0.000 2.812 177 T HA 0.028 4.368 4.350 -0.016 0.000 0.264 177 T C 1.882 176.351 174.700 -0.386 0.000 1.042 177 T CA 0.399 62.288 62.100 -0.352 0.000 1.140 177 T CB 0.085 68.860 68.868 -0.156 0.000 0.870 177 T HN 0.080 nan 8.240 nan 0.000 0.445 178 I N 1.717 122.189 120.570 -0.164 0.000 2.179 178 I HA -0.083 4.077 4.170 -0.016 0.000 0.242 178 I C 2.334 178.379 176.117 -0.120 0.000 1.088 178 I CA 1.432 62.669 61.300 -0.105 0.000 1.357 178 I CB -1.246 36.745 38.000 -0.013 0.000 1.051 178 I HN 0.372 nan 8.210 nan 0.000 0.409 179 E N 0.975 121.114 120.200 -0.102 0.000 2.150 179 E HA -0.114 4.226 4.350 -0.016 0.000 0.193 179 E C 2.351 178.884 176.600 -0.111 0.000 0.985 179 E CA 1.211 57.574 56.400 -0.061 0.000 0.814 179 E CB -0.149 29.549 29.700 -0.004 0.000 0.752 179 E HN 0.479 nan 8.360 nan 0.000 0.466 180 A N 1.630 124.283 122.820 -0.279 0.000 1.877 180 A HA -0.222 4.088 4.320 -0.016 0.000 0.216 180 A C 2.126 179.579 177.584 -0.218 0.000 1.186 180 A CA 1.637 53.466 52.037 -0.346 0.000 0.620 180 A CB -0.453 18.119 19.000 -0.713 0.000 0.822 180 A HN 0.104 nan 8.150 nan 0.000 0.443 181 R N -0.370 119.914 120.500 -0.361 0.000 2.073 181 R HA -0.163 4.168 4.340 -0.016 0.000 0.234 181 R C 1.839 178.158 176.300 0.032 0.000 1.134 181 R CA 1.751 57.816 56.100 -0.057 0.000 0.952 181 R CB -0.368 29.896 30.300 -0.061 0.000 0.850 181 R HN 0.504 nan 8.270 nan 0.000 0.433 182 N N 0.092 118.792 118.700 0.000 0.000 2.104 182 N HA -0.230 4.501 4.740 -0.016 0.000 0.190 182 N C 1.538 177.073 175.510 0.041 0.000 1.024 182 N CA 1.401 54.464 53.050 0.021 0.000 0.853 182 N CB -0.615 37.881 38.487 0.014 0.000 1.008 182 N HN 0.324 nan 8.380 nan 0.000 0.424 183 Y N 1.590 121.863 120.300 -0.045 0.000 2.165 183 Y HA -0.092 4.448 4.550 -0.018 0.000 0.286 183 Y C 2.217 178.108 175.900 -0.015 0.000 1.155 183 Y CA 1.362 59.440 58.100 -0.036 0.000 1.164 183 Y CB -0.335 38.090 38.460 -0.057 0.000 0.978 183 Y HN -0.005 nan 8.280 nan 0.000 0.513 184 L N -0.588 120.742 121.223 0.178 0.000 2.093 184 L HA -0.220 4.110 4.340 -0.016 0.000 0.208 184 L C 2.356 179.231 176.870 0.008 0.000 1.085 184 L CA 1.329 56.234 54.840 0.107 0.000 0.755 184 L CB -0.534 41.621 42.059 0.160 0.000 0.904 184 L HN 0.275 nan 8.230 nan 0.000 0.435 185 I N -0.187 120.389 120.570 0.010 0.000 2.286 185 I HA -0.276 3.884 4.170 -0.016 0.000 0.248 185 I C 2.685 178.767 176.117 -0.057 0.000 1.115 185 I CA 1.609 62.902 61.300 -0.012 0.000 1.392 185 I CB -0.226 37.775 38.000 0.002 0.000 1.065 185 I HN 0.326 nan 8.210 nan 0.000 0.418 186 S N 0.309 115.943 115.700 -0.110 0.000 2.522 186 S HA 0.004 4.464 4.470 -0.016 0.000 0.227 186 S C 1.885 176.373 174.600 -0.188 0.000 0.986 186 S CA 0.324 58.434 58.200 -0.150 0.000 0.929 186 S CB -0.033 63.051 63.200 -0.192 0.000 0.769 186 S HN 0.311 nan 8.310 nan 0.000 0.529 187 R N 0.891 121.266 120.500 -0.209 0.000 2.334 187 R HA 0.389 4.719 4.340 -0.016 0.000 0.212 187 R C 0.752 177.000 176.300 -0.085 0.000 0.897 187 R CA 0.114 56.107 56.100 -0.179 0.000 1.056 187 R CB -0.162 30.013 30.300 -0.209 0.000 1.046 187 R HN 0.550 nan 8.270 nan 0.000 0.513 188 K N 0.000 120.361 120.400 -0.065 0.000 2.780 188 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 188 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 188 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543