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 1a0k_1_A DATA FIRST_RESID 2 DATA SEQUENCE SWQSYVDDHL MCDVEGNHLT AAAILGQDGS VWAQSAKFPQ LKPQEIDGIK DATA SEQUENCE KDFEEPGFLA PTGLFLGGEK YMVIQGEQGA VIRGKKGPGG VTIKKTNQAL DATA SEQUENCE VFGFYDEPMT GGQCNLVVER LGDYLIESEL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.250 174.600 -0.584 0.000 1.055 2 S CA 0.000 57.916 58.200 -0.472 0.000 1.107 2 S CB 0.000 63.075 63.200 -0.208 0.000 0.593 3 W N 0.383 121.597 121.300 -0.144 0.000 2.467 3 W HA -0.144 nan 4.660 nan 0.000 0.275 3 W C 1.496 178.037 176.519 0.037 0.000 1.239 3 W CA 2.882 60.244 57.345 0.029 0.000 1.266 3 W CB 0.219 29.768 29.460 0.149 0.000 1.112 3 W HN 0.384 8.536 8.180 -0.046 0.000 0.576 4 Q N -0.596 119.310 119.800 0.176 0.000 2.187 4 Q HA -0.147 nan 4.340 nan 0.000 0.199 4 Q C 1.732 177.772 176.000 0.068 0.000 0.957 4 Q CA 2.675 58.555 55.803 0.129 0.000 0.857 4 Q CB -0.750 28.041 28.738 0.088 0.000 0.929 4 Q HN 0.120 8.436 8.270 0.117 0.024 0.453 5 S N 1.197 116.870 115.700 -0.046 0.000 2.428 5 S HA -0.219 nan 4.470 nan 0.000 0.230 5 S C 2.093 176.731 174.600 0.063 0.000 1.014 5 S CA 3.431 61.611 58.200 -0.033 0.000 0.957 5 S CB -0.377 62.753 63.200 -0.118 0.000 0.784 5 S HN -0.320 7.820 8.310 -0.129 0.093 0.499 6 Y N 2.227 122.518 120.300 -0.015 0.000 2.181 6 Y HA -0.307 nan 4.550 nan 0.000 0.288 6 Y C 2.304 178.254 175.900 0.085 0.000 1.146 6 Y CA 2.666 60.691 58.100 -0.124 0.000 1.164 6 Y CB -0.985 37.434 38.460 -0.069 0.000 0.982 6 Y HN -0.642 7.526 8.280 -0.157 0.018 0.515 7 V N -0.058 120.038 119.914 0.302 0.000 2.223 7 V HA -0.553 nan 4.120 nan 0.000 0.244 7 V C 1.870 178.084 176.094 0.200 0.000 1.045 7 V CA 4.644 67.082 62.300 0.231 0.000 1.000 7 V CB -0.790 31.141 31.823 0.181 0.000 0.635 7 V HN -0.630 7.742 8.190 0.303 0.000 0.445 8 D N -2.178 118.318 120.400 0.161 0.000 2.178 8 D HA -0.210 nan 4.640 nan 0.000 0.201 8 D C 1.875 178.249 176.300 0.125 0.000 0.980 8 D CA 2.973 57.044 54.000 0.119 0.000 0.842 8 D CB -0.436 40.413 40.800 0.081 0.000 0.948 8 D HN -0.382 8.078 8.370 0.150 0.000 0.472 9 D N -3.495 117.021 120.400 0.193 0.000 2.380 9 D HA 0.064 nan 4.640 nan 0.000 0.212 9 D C 0.825 177.249 176.300 0.206 0.000 1.021 9 D CA 1.257 55.369 54.000 0.186 0.000 0.884 9 D CB 0.652 41.570 40.800 0.197 0.000 1.001 9 D HN 0.158 8.552 8.370 0.233 0.115 0.506 10 H N -0.226 118.910 119.070 0.111 0.000 2.406 10 H HA 0.143 nan 4.556 nan 0.000 0.304 10 H C 1.578 176.959 175.328 0.088 0.000 1.042 10 H CA 2.362 58.463 56.048 0.087 0.000 1.360 10 H CB 1.228 31.048 29.762 0.097 0.000 1.448 10 H HN -0.524 7.941 8.280 0.486 0.107 0.553 11 L N -0.762 120.617 121.223 0.260 0.000 2.162 11 L HA -0.002 nan 4.340 nan 0.000 0.205 11 L C 1.357 178.341 176.870 0.190 0.000 1.086 11 L CA 2.639 57.602 54.840 0.205 0.000 0.778 11 L CB 0.497 42.684 42.059 0.213 0.000 0.928 11 L HN -0.365 8.041 8.230 0.294 0.000 0.446 12 M N -5.536 114.168 119.600 0.173 0.000 2.493 12 M HA 0.027 nan 4.480 nan 0.000 0.244 12 M C -0.524 175.820 176.300 0.073 0.000 1.182 12 M CA -1.143 54.247 55.300 0.150 0.000 0.981 12 M CB -1.562 31.103 32.600 0.109 0.000 1.551 12 M HN -0.636 7.759 8.290 0.175 0.000 0.476 13 C N 1.445 120.795 119.300 0.085 0.000 2.585 13 C HA -0.059 nan 4.460 nan 0.000 0.406 13 C C -0.256 174.782 174.990 0.080 0.000 1.312 13 C CA 0.584 59.628 59.018 0.043 0.000 1.924 13 C CB 0.643 28.395 27.740 0.021 0.000 2.578 13 C HN -0.535 7.668 8.230 0.110 0.094 0.580 14 D N 6.730 127.171 120.400 0.068 0.000 2.401 14 D HA -0.058 nan 4.640 nan 0.000 0.254 14 D C -0.626 175.717 176.300 0.070 0.000 1.192 14 D CA 0.867 54.934 54.000 0.111 0.000 0.885 14 D CB 0.664 41.523 40.800 0.098 0.000 1.147 14 D HN 0.107 8.493 8.370 0.026 0.000 0.478 15 V N 6.474 126.431 119.914 0.073 0.000 2.259 15 V HA 0.058 nan 4.120 nan 0.000 0.267 15 V C -0.323 175.789 176.094 0.029 0.000 1.051 15 V CA -1.166 61.157 62.300 0.038 0.000 0.830 15 V CB -0.860 30.980 31.823 0.028 0.000 1.080 15 V HN 0.694 8.944 8.190 0.100 0.000 0.467 16 E N 6.970 127.185 120.200 0.024 0.000 2.833 16 E HA -0.269 nan 4.350 nan 0.000 0.289 16 E C -0.130 176.487 176.600 0.029 0.000 0.980 16 E CA 0.195 56.606 56.400 0.019 0.000 0.897 16 E CB -1.035 28.669 29.700 0.008 0.000 1.440 16 E HN 0.739 9.113 8.360 0.023 0.000 0.410 17 G N -4.851 103.976 108.800 0.045 0.000 2.241 17 G HA2 -0.416 nan 3.960 nan 0.000 0.244 17 G HA3 -0.416 nan 3.960 nan 0.000 0.244 17 G C -0.826 174.127 174.900 0.087 0.000 0.998 17 G CA -0.096 45.039 45.100 0.059 0.000 0.621 17 G HN 0.166 8.464 8.290 0.046 0.019 0.519 18 N N 2.180 120.924 118.700 0.074 0.000 2.472 18 N HA 0.244 nan 4.740 nan 0.000 0.289 18 N C -1.975 173.611 175.510 0.127 0.000 1.156 18 N CA -0.448 52.639 53.050 0.061 0.000 0.940 18 N CB 2.119 40.619 38.487 0.022 0.000 1.200 18 N HN -0.630 7.692 8.380 0.056 0.092 0.511 19 H N -4.996 114.119 119.070 0.075 0.000 3.008 19 H HA 0.393 nan 4.556 nan 0.000 0.354 19 H C -0.894 174.510 175.328 0.128 0.000 1.252 19 H CA -1.572 54.530 56.048 0.091 0.000 1.117 19 H CB 2.621 32.433 29.762 0.082 0.000 1.857 19 H HN -0.093 8.057 8.280 -0.217 0.000 0.547 20 L N -0.186 121.177 121.223 0.233 0.000 2.529 20 L HA -0.243 nan 4.340 nan 0.000 0.287 20 L C 0.842 177.823 176.870 0.185 0.000 1.241 20 L CA 0.684 55.664 54.840 0.234 0.000 0.857 20 L CB -0.144 42.094 42.059 0.299 0.000 1.113 20 L HN 0.498 8.911 8.230 0.304 0.000 0.504 21 T N 1.340 116.001 114.554 0.178 0.000 2.942 21 T HA -0.035 nan 4.350 nan 0.000 0.265 21 T C -0.860 173.953 174.700 0.188 0.000 1.062 21 T CA 2.629 64.804 62.100 0.125 0.000 1.139 21 T CB 0.577 69.499 68.868 0.091 0.000 0.883 21 T HN 0.639 8.915 8.240 0.232 0.103 0.468 22 A N -2.923 120.072 122.820 0.292 0.000 2.608 22 A HA 0.530 nan 4.320 nan 0.000 0.292 22 A C -3.091 174.820 177.584 0.545 0.000 1.066 22 A CA -0.330 51.915 52.037 0.346 0.000 0.676 22 A CB 2.848 21.953 19.000 0.175 0.000 1.277 22 A HN -0.746 7.608 8.150 0.358 0.011 0.413 23 A N -1.284 121.853 122.820 0.528 0.000 2.609 23 A HA 1.097 nan 4.320 nan 0.000 0.291 23 A C -2.922 174.726 177.584 0.107 0.000 1.096 23 A CA -1.092 51.210 52.037 0.443 0.000 0.684 23 A CB 3.600 22.780 19.000 0.301 0.000 1.282 23 A HN 0.648 9.060 8.150 0.437 0.000 0.412 24 A N -2.372 120.424 122.820 -0.041 0.000 2.567 24 A HA 0.805 nan 4.320 nan 0.000 0.291 24 A C -2.859 174.665 177.584 -0.100 0.000 1.048 24 A CA 0.276 52.094 52.037 -0.364 0.000 0.661 24 A CB 3.127 21.294 19.000 -1.388 0.000 1.288 24 A HN 0.029 8.290 8.150 0.185 0.000 0.424 25 I N -1.228 119.265 120.570 -0.129 0.000 2.447 25 I HA 0.715 nan 4.170 nan 0.000 0.287 25 I C -1.867 174.007 176.117 -0.406 0.000 1.023 25 I CA -1.028 60.191 61.300 -0.136 0.000 1.083 25 I CB 2.072 40.062 38.000 -0.016 0.000 1.245 25 I HN -0.042 8.070 8.210 -0.165 0.000 0.434 26 L N 5.909 126.850 121.223 -0.471 0.000 2.333 26 L HA 0.799 nan 4.340 nan 0.000 0.269 26 L C -0.813 175.403 176.870 -1.090 0.000 1.010 26 L CA -2.037 52.402 54.840 -0.669 0.000 0.818 26 L CB 2.865 44.753 42.059 -0.285 0.000 1.306 26 L HN 0.327 8.413 8.230 -0.239 0.000 0.430 27 G N -2.079 105.934 108.800 -1.312 0.000 2.507 27 G HA2 0.273 nan 3.960 nan 0.000 0.271 27 G HA3 0.273 nan 3.960 nan 0.000 0.271 27 G C 0.346 175.015 174.900 -0.385 0.000 1.189 27 G CA -1.051 43.426 45.100 -1.038 0.000 0.859 27 G HN 0.859 8.390 8.290 -1.075 0.114 0.542 28 Q N 0.877 120.550 119.800 -0.211 0.000 2.541 28 Q HA -0.345 nan 4.340 nan 0.000 0.215 28 Q C 1.245 177.230 176.000 -0.025 0.000 0.977 28 Q CA 2.781 58.535 55.803 -0.082 0.000 0.934 28 Q CB -0.156 28.550 28.738 -0.054 0.000 0.988 28 Q HN -0.012 8.139 8.270 -0.198 0.000 0.521 29 D N -4.205 116.185 120.400 -0.016 0.000 2.340 29 D HA -0.123 nan 4.640 nan 0.000 0.220 29 D C 0.847 177.150 176.300 0.005 0.000 1.039 29 D CA 0.172 54.181 54.000 0.015 0.000 0.866 29 D CB -0.349 40.478 40.800 0.045 0.000 0.913 29 D HN -0.155 8.123 8.370 -0.029 0.075 0.523 30 G N -0.347 108.435 108.800 -0.029 0.000 2.213 30 G HA2 -0.316 nan 3.960 nan 0.000 0.226 30 G HA3 -0.316 nan 3.960 nan 0.000 0.226 30 G C -0.974 173.891 174.900 -0.057 0.000 0.992 30 G CA -0.139 44.943 45.100 -0.030 0.000 0.632 30 G HN 0.077 8.121 8.290 -0.067 0.206 0.511 31 S N 0.231 115.905 115.700 -0.043 0.000 2.580 31 S HA 0.036 nan 4.470 nan 0.000 0.274 31 S C -0.167 174.372 174.600 -0.102 0.000 1.329 31 S CA 0.005 58.204 58.200 -0.001 0.000 1.036 31 S CB 0.928 64.204 63.200 0.128 0.000 0.919 31 S HN -0.436 8.093 8.310 -0.019 -0.230 0.515 32 V N 1.427 121.324 119.914 -0.029 0.000 2.488 32 V HA 0.227 nan 4.120 nan 0.000 0.277 32 V C 0.079 176.268 176.094 0.158 0.000 1.046 32 V CA 0.724 62.983 62.300 -0.069 0.000 0.986 32 V CB -0.536 31.253 31.823 -0.056 0.000 0.989 32 V HN 0.545 8.745 8.190 0.016 0.000 0.475 33 W N 6.967 128.145 121.300 -0.203 0.000 2.683 33 W HA 0.221 nan 4.660 nan 0.000 0.267 33 W C -0.547 175.918 176.519 -0.089 0.000 1.243 33 W CA -1.243 55.955 57.345 -0.244 0.000 1.380 33 W CB 0.864 29.963 29.460 -0.602 0.000 1.063 33 W HN 0.624 8.722 8.180 -0.136 0.000 0.599 34 A N -5.584 117.318 122.820 0.137 0.000 2.605 34 A HA 0.478 nan 4.320 nan 0.000 0.294 34 A C -3.015 174.554 177.584 -0.025 0.000 1.062 34 A CA -0.076 52.031 52.037 0.117 0.000 0.682 34 A CB 2.338 21.479 19.000 0.236 0.000 1.278 34 A HN -0.709 7.461 8.150 0.033 0.000 0.410 35 Q N -1.594 118.186 119.800 -0.033 0.000 2.522 35 Q HA 0.668 nan 4.340 nan 0.000 0.285 35 Q C -1.592 174.415 176.000 0.011 0.000 0.982 35 Q CA -1.061 54.660 55.803 -0.137 0.000 0.805 35 Q CB 3.466 32.056 28.738 -0.246 0.000 1.457 35 Q HN 0.034 8.463 8.270 0.027 -0.143 0.394 36 S N 0.346 116.089 115.700 0.073 0.000 2.686 36 S HA 0.174 nan 4.470 nan 0.000 0.270 36 S C 1.006 175.684 174.600 0.130 0.000 1.194 36 S CA -1.571 56.704 58.200 0.125 0.000 0.990 36 S CB 1.305 64.611 63.200 0.176 0.000 1.029 36 S HN 0.446 8.796 8.310 0.067 0.000 0.560 37 A N 0.667 123.553 122.820 0.110 0.000 1.930 37 A HA -0.104 nan 4.320 nan 0.000 0.217 37 A C 0.967 178.600 177.584 0.083 0.000 1.175 37 A CA 2.742 54.831 52.037 0.087 0.000 0.627 37 A CB -0.380 18.661 19.000 0.068 0.000 0.815 37 A HN 0.497 8.712 8.150 0.108 0.000 0.443 38 K N -3.185 117.269 120.400 0.089 0.000 2.446 38 K HA 0.045 nan 4.320 nan 0.000 0.203 38 K C -0.758 175.832 176.600 -0.017 0.000 1.027 38 K CA -1.165 55.139 56.287 0.029 0.000 1.166 38 K CB -0.273 32.232 32.500 0.008 0.000 0.869 38 K HN -0.190 8.129 8.250 0.114 0.000 0.504 39 F N 3.701 123.599 119.950 -0.086 0.000 2.529 39 F HA -0.022 nan 4.527 nan 0.000 0.365 39 F C -1.629 174.058 175.800 -0.188 0.000 1.102 39 F CA -2.131 55.777 58.000 -0.153 0.000 1.271 39 F CB 0.224 39.185 39.000 -0.064 0.000 1.120 39 F HN -0.728 7.630 8.300 0.226 0.077 0.579 40 P HA 0.041 nan 4.420 nan 0.000 0.274 40 P C -2.197 174.962 177.300 -0.235 0.000 1.231 40 P CA -0.602 62.194 63.100 -0.506 0.000 0.790 40 P CB 1.024 32.336 31.700 -0.646 0.000 0.951 41 Q N 0.334 120.067 119.800 -0.112 0.000 2.323 41 Q HA -0.013 nan 4.340 nan 0.000 0.257 41 Q C -0.917 175.056 176.000 -0.045 0.000 1.022 41 Q CA -0.511 55.273 55.803 -0.033 0.000 0.919 41 Q CB 0.223 28.949 28.738 -0.019 0.000 1.220 41 Q HN 0.104 8.302 8.270 -0.120 0.000 0.427 42 L N 5.055 126.265 121.223 -0.022 0.000 2.357 42 L HA 0.239 nan 4.340 nan 0.000 0.273 42 L C -0.068 176.810 176.870 0.013 0.000 1.080 42 L CA -1.028 53.807 54.840 -0.009 0.000 0.803 42 L CB 1.314 43.368 42.059 -0.009 0.000 1.174 42 L HN 0.266 8.500 8.230 0.005 0.000 0.443 43 K N 2.115 122.531 120.400 0.027 0.000 2.102 43 K HA 0.220 nan 4.320 nan 0.000 0.244 43 K C -1.109 175.510 176.600 0.032 0.000 1.021 43 K CA -2.019 54.282 56.287 0.024 0.000 0.913 43 K CB -0.341 32.172 32.500 0.022 0.000 1.062 43 K HN -0.299 8.266 8.250 0.038 -0.292 0.485 44 P HA -0.177 nan 4.420 nan 0.000 0.216 44 P C 1.006 178.328 177.300 0.037 0.000 1.153 44 P CA 2.559 65.676 63.100 0.028 0.000 0.844 44 P CB -0.048 31.664 31.700 0.019 0.000 0.787 45 Q N -1.583 118.236 119.800 0.031 0.000 2.226 45 Q HA -0.219 nan 4.340 nan 0.000 0.204 45 Q C 1.988 178.027 176.000 0.066 0.000 0.975 45 Q CA 3.371 59.197 55.803 0.038 0.000 0.866 45 Q CB -1.405 27.343 28.738 0.016 0.000 0.915 45 Q HN 0.626 8.909 8.270 0.021 0.000 0.440 46 E N -0.251 119.994 120.200 0.075 0.000 2.072 46 E HA -0.195 nan 4.350 nan 0.000 0.190 46 E C 2.440 179.115 176.600 0.124 0.000 0.982 46 E CA 2.486 58.955 56.400 0.116 0.000 0.803 46 E CB -0.382 29.393 29.700 0.126 0.000 0.755 46 E HN 0.180 8.447 8.360 0.059 0.128 0.453 47 I N -0.070 120.565 120.570 0.108 0.000 2.493 47 I HA -0.479 nan 4.170 nan 0.000 0.254 47 I C 1.818 177.996 176.117 0.102 0.000 1.160 47 I CA 3.815 65.190 61.300 0.125 0.000 1.445 47 I CB -0.120 37.940 38.000 0.100 0.000 1.086 47 I HN -0.628 7.633 8.210 0.086 0.000 0.433 48 D N 0.113 120.559 120.400 0.077 0.000 2.123 48 D HA -0.151 nan 4.640 nan 0.000 0.200 48 D C 2.697 179.033 176.300 0.060 0.000 0.976 48 D CA 4.313 58.345 54.000 0.054 0.000 0.831 48 D CB -0.508 40.314 40.800 0.036 0.000 0.974 48 D HN -0.130 8.175 8.370 0.074 0.109 0.469 49 G N -0.123 108.745 108.800 0.113 0.000 2.422 49 G HA2 -0.280 nan 3.960 nan 0.000 0.218 49 G HA3 -0.280 nan 3.960 nan 0.000 0.218 49 G C 1.149 176.126 174.900 0.128 0.000 1.146 49 G CA 2.036 47.255 45.100 0.199 0.000 0.769 49 G HN -0.184 8.176 8.290 0.115 0.000 0.547 50 I N 1.824 122.435 120.570 0.067 0.000 2.226 50 I HA -0.553 nan 4.170 nan 0.000 0.245 50 I C 1.638 177.722 176.117 -0.053 0.000 1.100 50 I CA 4.018 65.285 61.300 -0.055 0.000 1.374 50 I CB -0.028 37.977 38.000 0.008 0.000 1.057 50 I HN -0.338 7.927 8.210 0.098 0.004 0.413 51 K N -1.756 118.693 120.400 0.083 0.000 2.148 51 K HA -0.333 nan 4.320 nan 0.000 0.204 51 K C 2.289 178.932 176.600 0.072 0.000 1.050 51 K CA 3.140 59.521 56.287 0.156 0.000 0.942 51 K CB -0.344 32.220 32.500 0.106 0.000 0.724 51 K HN -0.559 7.661 8.250 0.082 0.079 0.446 52 K N -0.263 120.114 120.400 -0.038 0.000 2.103 52 K HA -0.282 nan 4.320 nan 0.000 0.204 52 K C 1.890 178.424 176.600 -0.109 0.000 1.052 52 K CA 3.183 59.358 56.287 -0.186 0.000 0.945 52 K CB -0.051 32.142 32.500 -0.511 0.000 0.722 52 K HN -0.274 7.864 8.250 -0.024 0.097 0.443 53 D N -0.366 120.034 120.400 0.000 0.000 2.178 53 D HA -0.223 nan 4.640 nan 0.000 0.202 53 D C 2.098 178.388 176.300 -0.017 0.000 0.974 53 D CA 3.177 57.197 54.000 0.033 0.000 0.841 53 D CB -0.028 40.743 40.800 -0.047 0.000 0.953 53 D HN -0.154 8.141 8.370 0.007 0.079 0.478 54 F N -4.090 115.865 119.950 0.007 0.000 2.502 54 F HA -0.132 nan 4.527 nan 0.000 0.298 54 F C 1.151 176.940 175.800 -0.018 0.000 1.111 54 F CA 2.134 60.125 58.000 -0.014 0.000 1.445 54 F CB -0.041 38.939 39.000 -0.033 0.000 1.081 54 F HN -0.499 7.693 8.300 -0.015 0.099 0.558 55 E N -2.856 117.423 120.200 0.132 0.000 2.251 55 E HA -0.000 nan 4.350 nan 0.000 0.194 55 E C 0.353 176.976 176.600 0.037 0.000 0.964 55 E CA 1.161 57.596 56.400 0.057 0.000 0.868 55 E CB 1.106 30.809 29.700 0.004 0.000 0.828 55 E HN -0.483 7.762 8.360 0.095 0.172 0.481 56 E N -0.295 119.925 120.200 0.033 0.000 3.037 56 E HA 0.478 nan 4.350 nan 0.000 0.220 56 E C -2.626 174.033 176.600 0.098 0.000 1.142 56 E CA -3.142 53.289 56.400 0.052 0.000 0.888 56 E CB 0.602 30.323 29.700 0.036 0.000 1.329 56 E HN -0.244 8.131 8.360 0.024 0.000 0.409 57 P HA -0.249 nan 4.420 nan 0.000 0.266 57 P C -0.135 177.211 177.300 0.076 0.000 1.193 57 P CA 1.088 64.231 63.100 0.071 0.000 0.770 57 P CB 0.072 31.807 31.700 0.058 0.000 0.836 58 G N 1.432 110.266 108.800 0.058 0.000 2.195 58 G HA2 -0.380 nan 3.960 nan 0.000 0.246 58 G HA3 -0.380 nan 3.960 nan 0.000 0.246 58 G C -0.060 174.870 174.900 0.050 0.000 0.984 58 G CA -0.056 45.067 45.100 0.038 0.000 0.633 58 G HN -0.153 8.259 8.290 0.037 -0.100 0.525 59 F N 1.225 121.163 119.950 -0.020 0.000 2.171 59 F HA -0.230 nan 4.527 nan 0.000 0.300 59 F C -0.081 175.715 175.800 -0.008 0.000 1.090 59 F CA 2.207 60.200 58.000 -0.012 0.000 1.293 59 F CB 0.390 39.382 39.000 -0.014 0.000 1.013 59 F HN -0.547 7.878 8.300 0.233 0.016 0.486 60 L N -3.847 117.273 121.223 -0.171 0.000 2.341 60 L HA -0.196 nan 4.340 nan 0.000 0.214 60 L C 1.511 178.287 176.870 -0.157 0.000 1.115 60 L CA 1.223 55.939 54.840 -0.208 0.000 0.820 60 L CB -0.524 41.501 42.059 -0.056 0.000 0.944 60 L HN 0.179 8.794 8.230 0.025 -0.370 0.452 61 A N 0.548 123.301 122.820 -0.113 0.000 1.873 61 A HA -0.226 nan 4.320 nan 0.000 0.218 61 A C -0.550 176.985 177.584 -0.082 0.000 1.193 61 A CA 4.261 56.250 52.037 -0.081 0.000 0.629 61 A CB -2.717 16.250 19.000 -0.054 0.000 0.826 61 A HN -0.146 7.947 8.150 -0.094 0.000 0.447 62 P HA -0.145 nan 4.420 nan 0.000 0.215 62 P C 0.687 177.951 177.300 -0.061 0.000 1.157 62 P CA 1.827 64.881 63.100 -0.078 0.000 0.868 62 P CB -0.067 31.578 31.700 -0.093 0.000 0.788 63 T N -9.833 104.675 114.554 -0.078 0.000 2.978 63 T HA 0.057 nan 4.350 nan 0.000 0.262 63 T C 0.283 175.042 174.700 0.098 0.000 1.063 63 T CA 0.099 62.208 62.100 0.014 0.000 1.140 63 T CB 0.745 69.610 68.868 -0.006 0.000 0.886 63 T HN -0.483 7.669 8.240 -0.146 0.000 0.470 64 G N 1.651 110.450 108.800 -0.002 0.000 2.515 64 G HA2 -0.213 nan 3.960 nan 0.000 0.686 64 G HA3 -0.213 nan 3.960 nan 0.000 0.686 64 G C -2.393 172.465 174.900 -0.069 0.000 1.274 64 G CA -0.609 44.427 45.100 -0.108 0.000 0.874 64 G HN -0.290 7.973 8.290 -0.046 0.000 0.631 65 L N 0.859 122.001 121.223 -0.135 0.000 2.264 65 L HA 0.436 nan 4.340 nan 0.000 0.287 65 L C -1.871 174.955 176.870 -0.074 0.000 1.039 65 L CA -1.973 52.846 54.840 -0.034 0.000 0.829 65 L CB 0.781 42.816 42.059 -0.039 0.000 1.211 65 L HN 0.237 8.266 8.230 -0.162 0.104 0.427 66 F N 6.545 126.546 119.950 0.086 0.000 2.408 66 F HA 0.444 nan 4.527 nan 0.000 0.344 66 F C -0.761 175.098 175.800 0.098 0.000 1.112 66 F CA 0.080 58.150 58.000 0.117 0.000 1.096 66 F CB 1.877 40.920 39.000 0.072 0.000 1.129 66 F HN -0.124 8.409 8.300 0.388 0.000 0.486 67 L N 0.778 122.160 121.223 0.264 0.000 2.476 67 L HA 0.298 nan 4.340 nan 0.000 0.269 67 L C 0.362 177.317 176.870 0.142 0.000 0.965 67 L CA -0.333 54.606 54.840 0.164 0.000 0.845 67 L CB 3.165 45.279 42.059 0.092 0.000 1.259 67 L HN 0.268 8.691 8.230 0.322 0.000 0.403 68 G N 4.909 113.748 108.800 0.065 0.000 2.179 68 G HA2 -0.361 nan 3.960 nan 0.000 0.257 68 G HA3 -0.361 nan 3.960 nan 0.000 0.257 68 G C 0.389 175.330 174.900 0.068 0.000 1.010 68 G CA 0.618 45.725 45.100 0.012 0.000 0.736 68 G HN 0.915 9.513 8.290 0.058 -0.273 0.513 69 G N -1.339 107.545 108.800 0.139 0.000 2.179 69 G HA2 -0.383 nan 3.960 nan 0.000 0.260 69 G HA3 -0.383 nan 3.960 nan 0.000 0.260 69 G C -0.168 174.884 174.900 0.252 0.000 0.977 69 G CA -0.029 45.172 45.100 0.168 0.000 0.641 69 G HN -0.043 8.593 8.290 0.165 -0.247 0.533 70 E N 1.345 121.692 120.200 0.244 0.000 2.191 70 E HA 0.162 nan 4.350 nan 0.000 0.278 70 E C -1.258 175.392 176.600 0.084 0.000 0.972 70 E CA -1.243 55.256 56.400 0.165 0.000 0.804 70 E CB 1.767 31.562 29.700 0.159 0.000 1.110 70 E HN -0.437 7.875 8.360 0.232 0.187 0.394 71 K N 3.946 124.226 120.400 -0.199 0.000 2.234 71 K HA 0.300 nan 4.320 nan 0.000 0.282 71 K C -1.210 175.126 176.600 -0.441 0.000 1.039 71 K CA -0.027 55.892 56.287 -0.613 0.000 0.928 71 K CB 0.966 33.036 32.500 -0.717 0.000 1.039 71 K HN 0.322 8.502 8.250 -0.117 0.000 0.470 72 Y N 4.526 124.591 120.300 -0.392 0.000 2.485 72 Y HA 0.387 nan 4.550 nan 0.000 0.345 72 Y C -1.128 174.638 175.900 -0.223 0.000 0.998 72 Y CA -1.511 56.453 58.100 -0.227 0.000 1.059 72 Y CB 4.366 42.728 38.460 -0.163 0.000 1.234 72 Y HN 0.691 8.709 8.280 -0.266 0.102 0.461 73 M N 1.915 121.479 119.600 -0.060 0.000 2.209 73 M HA 0.349 nan 4.480 nan 0.000 0.355 73 M C -0.871 175.417 176.300 -0.019 0.000 1.171 73 M CA -0.299 54.963 55.300 -0.063 0.000 1.069 73 M CB 1.328 33.887 32.600 -0.069 0.000 1.622 73 M HN 0.536 8.780 8.290 -0.077 0.000 0.459 74 V N 4.590 124.484 119.914 -0.033 0.000 2.637 74 V HA 0.153 nan 4.120 nan 0.000 0.296 74 V C -0.362 175.721 176.094 -0.018 0.000 1.046 74 V CA 1.020 63.303 62.300 -0.029 0.000 1.066 74 V CB -0.144 31.651 31.823 -0.045 0.000 0.968 74 V HN 0.356 8.516 8.190 -0.050 0.000 0.483 75 I N 5.943 126.507 120.570 -0.009 0.000 3.067 75 I HA 0.388 nan 4.170 nan 0.000 0.312 75 I C -1.011 175.105 176.117 -0.002 0.000 1.073 75 I CA -1.604 59.697 61.300 0.001 0.000 1.016 75 I CB 4.336 42.347 38.000 0.019 0.000 1.227 75 I HN 0.297 8.500 8.210 -0.011 0.000 0.456 76 Q N 1.762 121.564 119.800 0.002 0.000 2.286 76 Q HA -0.090 nan 4.340 nan 0.000 0.290 76 Q C -0.157 175.845 176.000 0.004 0.000 1.049 76 Q CA 0.717 56.521 55.803 0.002 0.000 0.923 76 Q CB 0.818 29.559 28.738 0.004 0.000 1.183 76 Q HN 0.181 8.454 8.270 0.004 0.000 0.383 77 G N 3.997 112.800 108.800 0.005 0.000 3.262 77 G HA2 0.416 nan 3.960 nan 0.000 0.229 77 G HA3 0.416 nan 3.960 nan 0.000 0.229 77 G C -1.870 173.045 174.900 0.025 0.000 1.280 77 G CA -0.772 44.336 45.100 0.013 0.000 0.951 77 G HN 0.082 8.375 8.290 0.004 0.000 0.589 78 E N 0.259 120.485 120.200 0.044 0.000 2.187 78 E HA 0.237 nan 4.350 nan 0.000 0.268 78 E C -0.746 175.900 176.600 0.075 0.000 0.896 78 E CA -1.477 54.950 56.400 0.046 0.000 0.766 78 E CB 2.538 32.260 29.700 0.037 0.000 1.142 78 E HN -0.175 8.111 8.360 0.058 0.109 0.408 79 Q N 6.503 126.340 119.800 0.062 0.000 2.263 79 Q HA -0.202 nan 4.340 nan 0.000 0.289 79 Q C 0.418 176.480 176.000 0.103 0.000 1.061 79 Q CA 1.982 57.833 55.803 0.081 0.000 0.927 79 Q CB -0.021 28.748 28.738 0.053 0.000 1.154 79 Q HN 0.643 8.939 8.270 0.044 0.000 0.378 80 G N 2.136 111.050 108.800 0.191 0.000 2.196 80 G HA2 -0.388 nan 3.960 nan 0.000 0.268 80 G HA3 -0.388 nan 3.960 nan 0.000 0.268 80 G C -1.172 173.735 174.900 0.011 0.000 0.975 80 G CA 0.526 45.727 45.100 0.168 0.000 0.648 80 G HN 0.729 9.157 8.290 0.230 0.000 0.538 81 A N -2.771 120.105 122.820 0.095 0.000 1.917 81 A HA 0.409 nan 4.320 nan 0.000 0.200 81 A C -1.792 175.853 177.584 0.103 0.000 1.671 81 A CA 0.312 52.332 52.037 -0.028 0.000 1.034 81 A CB 2.592 21.583 19.000 -0.015 0.000 1.057 81 A HN -0.352 7.741 8.150 0.193 0.173 0.507 82 V N -2.681 117.373 119.914 0.233 0.000 2.808 82 V HA 0.633 nan 4.120 nan 0.000 0.308 82 V C -1.766 174.406 176.094 0.130 0.000 1.099 82 V CA -0.672 61.741 62.300 0.188 0.000 0.920 82 V CB 3.104 34.965 31.823 0.063 0.000 1.014 82 V HN -0.185 8.017 8.190 0.204 0.109 0.425 83 I N 6.528 127.109 120.570 0.019 0.000 2.465 83 I HA 0.523 nan 4.170 nan 0.000 0.291 83 I C -1.870 174.187 176.117 -0.101 0.000 1.014 83 I CA -0.831 60.394 61.300 -0.126 0.000 1.093 83 I CB 3.309 41.105 38.000 -0.340 0.000 1.267 83 I HN 0.763 8.999 8.210 0.043 0.000 0.431 84 R N 4.108 124.566 120.500 -0.069 0.000 2.807 84 R HA 0.912 nan 4.340 nan 0.000 0.276 84 R C -1.309 174.976 176.300 -0.026 0.000 0.979 84 R CA -1.884 54.193 56.100 -0.039 0.000 0.928 84 R CB 4.002 34.306 30.300 0.006 0.000 1.191 84 R HN 0.646 8.880 8.270 -0.061 0.000 0.471 85 G N -0.891 107.912 108.800 0.005 0.000 2.690 85 G HA2 0.607 nan 3.960 nan 0.000 0.291 85 G HA3 0.607 nan 3.960 nan 0.000 0.291 85 G C -2.918 172.067 174.900 0.143 0.000 1.403 85 G CA -0.310 44.831 45.100 0.069 0.000 0.864 85 G HN 0.354 8.649 8.290 0.009 0.000 0.480 86 K N -0.905 119.566 120.400 0.119 0.000 2.422 86 K HA 0.591 nan 4.320 nan 0.000 0.251 86 K C -2.418 174.113 176.600 -0.114 0.000 0.933 86 K CA -1.518 54.790 56.287 0.035 0.000 0.798 86 K CB 4.582 37.097 32.500 0.025 0.000 1.238 86 K HN 0.110 8.413 8.250 0.088 0.000 0.428 87 K N 4.880 125.140 120.400 -0.234 0.000 2.705 87 K HA 0.176 nan 4.320 nan 0.000 0.238 87 K C -0.540 175.919 176.600 -0.236 0.000 0.996 87 K CA -0.921 55.130 56.287 -0.393 0.000 1.007 87 K CB 1.419 33.422 32.500 -0.828 0.000 1.206 87 K HN 0.596 8.616 8.250 -0.178 0.124 0.488 88 G N 7.120 115.827 108.800 -0.156 0.000 2.574 88 G HA2 -0.340 nan 3.960 nan 0.000 0.286 88 G HA3 -0.340 nan 3.960 nan 0.000 0.286 88 G C -1.964 172.900 174.900 -0.061 0.000 1.212 88 G CA 0.563 45.604 45.100 -0.098 0.000 0.979 88 G HN 0.376 8.576 8.290 -0.150 0.000 0.557 89 P HA 0.135 nan 4.420 nan 0.000 0.255 89 P C -1.313 175.998 177.300 0.019 0.000 1.357 89 P CA -0.171 62.934 63.100 0.009 0.000 0.839 89 P CB -0.254 31.454 31.700 0.013 0.000 1.356 90 G N -2.588 106.154 108.800 -0.096 0.000 3.105 90 G HA2 0.597 nan 3.960 nan 0.000 0.277 90 G HA3 0.597 nan 3.960 nan 0.000 0.277 90 G C -2.289 172.304 174.900 -0.511 0.000 1.375 90 G CA -1.534 43.366 45.100 -0.334 0.000 0.962 90 G HN -0.457 7.663 8.290 -0.111 0.104 0.541 91 G N -3.087 105.163 108.800 -0.917 0.000 2.427 91 G HA2 0.478 nan 3.960 nan 0.000 0.306 91 G HA3 0.478 nan 3.960 nan 0.000 0.306 91 G C -3.307 171.401 174.900 -0.320 0.000 1.280 91 G CA 0.622 45.470 45.100 -0.420 0.000 0.837 91 G HN -0.459 7.154 8.290 -1.130 0.000 0.482 92 V N -2.359 117.476 119.914 -0.131 0.000 3.077 92 V HA 0.777 nan 4.120 nan 0.000 0.299 92 V C -2.647 173.356 176.094 -0.151 0.000 1.276 92 V CA -1.413 60.702 62.300 -0.309 0.000 0.993 92 V CB 4.218 35.552 31.823 -0.816 0.000 1.076 92 V HN 0.096 8.286 8.190 -0.001 0.000 0.434 93 T N 8.967 123.439 114.554 -0.137 0.000 2.848 93 T HA 0.845 nan 4.350 nan 0.000 0.285 93 T C -1.699 172.894 174.700 -0.178 0.000 0.995 93 T CA -0.558 61.488 62.100 -0.090 0.000 0.970 93 T CB 1.985 70.851 68.868 -0.003 0.000 0.976 93 T HN 0.396 8.539 8.240 -0.161 0.000 0.441 94 I N 5.660 126.112 120.570 -0.197 0.000 2.439 94 I HA 0.476 nan 4.170 nan 0.000 0.285 94 I C -2.474 173.595 176.117 -0.080 0.000 1.021 94 I CA -0.884 60.231 61.300 -0.308 0.000 1.091 94 I CB 2.804 40.512 38.000 -0.487 0.000 1.242 94 I HN 1.076 9.202 8.210 -0.139 0.000 0.439 95 K N 8.620 128.955 120.400 -0.109 0.000 2.235 95 K HA 0.558 nan 4.320 nan 0.000 0.266 95 K C -2.427 174.076 176.600 -0.161 0.000 0.980 95 K CA -2.192 54.055 56.287 -0.067 0.000 0.849 95 K CB 2.438 34.905 32.500 -0.055 0.000 1.098 95 K HN 0.768 8.906 8.250 -0.187 0.000 0.445 96 K N 7.905 128.113 120.400 -0.320 0.000 2.227 96 K HA 0.375 nan 4.320 nan 0.000 0.280 96 K C -0.894 175.525 176.600 -0.302 0.000 1.041 96 K CA -0.835 55.146 56.287 -0.511 0.000 0.905 96 K CB 1.132 32.914 32.500 -1.196 0.000 1.068 96 K HN 0.070 8.139 8.250 -0.302 0.000 0.470 97 T N 2.923 117.352 114.554 -0.208 0.000 2.864 97 T HA 0.262 nan 4.350 nan 0.000 0.276 97 T C -0.126 174.509 174.700 -0.108 0.000 1.006 97 T CA -2.257 59.771 62.100 -0.120 0.000 0.970 97 T CB 2.496 71.332 68.868 -0.053 0.000 1.420 97 T HN 0.139 8.253 8.240 -0.210 0.000 0.601 98 N N -0.564 118.106 118.700 -0.051 0.000 2.270 98 N HA -0.077 nan 4.740 nan 0.000 0.181 98 N C 0.642 176.145 175.510 -0.013 0.000 1.016 98 N CA 3.146 56.176 53.050 -0.034 0.000 0.870 98 N CB 0.187 38.670 38.487 -0.005 0.000 0.979 98 N HN 0.203 8.470 8.380 -0.027 0.096 0.431 99 Q N -3.834 115.979 119.800 0.022 0.000 2.211 99 Q HA 0.205 nan 4.340 nan 0.000 0.242 99 Q C -1.431 174.545 176.000 -0.039 0.000 0.825 99 Q CA 0.249 56.090 55.803 0.063 0.000 0.951 99 Q CB 3.568 32.437 28.738 0.218 0.000 1.130 99 Q HN -0.543 7.656 8.270 0.033 0.090 0.496 100 A N -1.382 121.360 122.820 -0.130 0.000 2.578 100 A HA 0.957 nan 4.320 nan 0.000 0.255 100 A C -2.256 175.188 177.584 -0.234 0.000 1.251 100 A CA -2.136 49.707 52.037 -0.324 0.000 0.882 100 A CB 3.109 21.864 19.000 -0.408 0.000 1.416 100 A HN 0.020 8.126 8.150 -0.073 0.000 0.462 101 L N -2.475 118.615 121.223 -0.222 0.000 2.528 101 L HA 0.452 nan 4.340 nan 0.000 0.267 101 L C -1.611 175.212 176.870 -0.077 0.000 0.961 101 L CA -0.537 54.220 54.840 -0.139 0.000 0.866 101 L CB 3.363 45.436 42.059 0.024 0.000 1.248 101 L HN -0.207 7.834 8.230 -0.316 0.000 0.404 102 V N 3.159 123.004 119.914 -0.115 0.000 2.407 102 V HA 0.631 nan 4.120 nan 0.000 0.278 102 V C -0.931 175.135 176.094 -0.045 0.000 1.037 102 V CA -0.820 61.483 62.300 0.005 0.000 0.900 102 V CB 0.447 32.278 31.823 0.012 0.000 0.983 102 V HN 0.951 8.939 8.190 -0.159 0.107 0.459 103 F N 6.176 126.152 119.950 0.044 0.000 2.480 103 F HA 0.765 nan 4.527 nan 0.000 0.329 103 F C -0.666 175.211 175.800 0.128 0.000 1.091 103 F CA -2.235 55.818 58.000 0.087 0.000 0.972 103 F CB 3.487 42.684 39.000 0.328 0.000 1.150 103 F HN 0.961 9.519 8.300 0.430 0.000 0.467 104 G N 0.276 109.158 108.800 0.136 0.000 2.744 104 G HA2 0.501 nan 3.960 nan 0.000 0.286 104 G HA3 0.501 nan 3.960 nan 0.000 0.286 104 G C -2.667 172.260 174.900 0.045 0.000 1.497 104 G CA -0.332 44.882 45.100 0.190 0.000 1.070 104 G HN 0.408 8.658 8.290 -0.065 0.000 0.539 105 F N 5.790 125.870 119.950 0.216 0.000 2.436 105 F HA 0.768 nan 4.527 nan 0.000 0.340 105 F C -1.338 174.550 175.800 0.148 0.000 1.113 105 F CA -1.350 56.718 58.000 0.113 0.000 1.022 105 F CB 2.364 41.393 39.000 0.048 0.000 1.128 105 F HN 0.552 9.207 8.300 0.593 0.000 0.466 106 Y N 0.004 120.436 120.300 0.221 0.000 2.570 106 Y HA 0.538 nan 4.550 nan 0.000 0.345 106 Y C -2.592 173.375 175.900 0.111 0.000 1.014 106 Y CA -2.710 55.470 58.100 0.134 0.000 1.063 106 Y CB 3.323 41.832 38.460 0.083 0.000 1.272 106 Y HN 0.693 8.892 8.280 -0.134 0.000 0.477 107 D N -0.090 120.446 120.400 0.227 0.000 2.661 107 D HA 0.224 nan 4.640 nan 0.000 0.228 107 D C -1.089 175.320 176.300 0.182 0.000 1.183 107 D CA -0.876 53.194 54.000 0.117 0.000 0.844 107 D CB 4.415 45.241 40.800 0.043 0.000 1.555 107 D HN -0.102 8.431 8.370 0.271 0.000 0.453 108 E N 1.640 121.925 120.200 0.143 0.000 2.459 108 E HA -0.066 nan 4.350 nan 0.000 0.264 108 E C -1.015 175.622 176.600 0.060 0.000 1.055 108 E CA -0.539 55.926 56.400 0.107 0.000 0.957 108 E CB -0.453 29.291 29.700 0.072 0.000 0.952 108 E HN -0.079 8.346 8.360 0.109 0.000 0.448 109 P HA -0.011 nan 4.420 nan 0.000 0.247 109 P C -1.569 175.753 177.300 0.036 0.000 1.225 109 P CA 0.038 63.161 63.100 0.038 0.000 0.768 109 P CB 0.172 31.885 31.700 0.022 0.000 1.020 110 M N 0.965 120.601 119.600 0.060 0.000 2.241 110 M HA -0.079 nan 4.480 nan 0.000 0.335 110 M C -0.685 175.585 176.300 -0.050 0.000 1.122 110 M CA 0.417 55.727 55.300 0.016 0.000 1.164 110 M CB 1.630 34.263 32.600 0.054 0.000 1.459 110 M HN -0.560 7.698 8.290 0.090 0.086 0.461 111 T N -0.663 113.770 114.554 -0.202 0.000 2.949 111 T HA 0.462 nan 4.350 nan 0.000 0.287 111 T C 0.996 175.256 174.700 -0.733 0.000 1.034 111 T CA -1.824 60.080 62.100 -0.326 0.000 1.018 111 T CB 2.972 71.744 68.868 -0.160 0.000 1.135 111 T HN 0.348 8.828 8.240 -0.162 -0.337 0.532 112 G N -0.066 108.337 108.800 -0.662 0.000 2.422 112 G HA2 -0.259 nan 3.960 nan 0.000 0.218 112 G HA3 -0.259 nan 3.960 nan 0.000 0.218 112 G C 1.314 176.024 174.900 -0.317 0.000 1.146 112 G CA 2.099 46.835 45.100 -0.607 0.000 0.769 112 G HN 0.461 8.537 8.290 -0.357 0.000 0.547 113 G N 1.051 109.729 108.800 -0.204 0.000 2.418 113 G HA2 -0.282 nan 3.960 nan 0.000 0.217 113 G HA3 -0.282 nan 3.960 nan 0.000 0.217 113 G C 1.638 176.468 174.900 -0.115 0.000 1.158 113 G CA 1.539 46.568 45.100 -0.118 0.000 0.771 113 G HN 0.308 8.474 8.290 -0.194 0.009 0.545 114 Q N 0.936 120.647 119.800 -0.149 0.000 2.119 114 Q HA -0.242 nan 4.340 nan 0.000 0.201 114 Q C 1.906 177.855 176.000 -0.085 0.000 0.972 114 Q CA 2.943 58.687 55.803 -0.099 0.000 0.847 114 Q CB -0.052 28.632 28.738 -0.089 0.000 0.903 114 Q HN -0.639 7.434 8.270 -0.193 0.081 0.433 115 C N 0.706 119.908 119.300 -0.162 0.000 2.453 115 C HA -0.320 nan 4.460 nan 0.000 0.277 115 C C 1.688 176.672 174.990 -0.010 0.000 1.262 115 C CA 3.572 62.560 59.018 -0.051 0.000 1.718 115 C CB -1.210 26.511 27.740 -0.032 0.000 2.031 115 C HN 0.109 8.148 8.230 -0.317 0.000 0.480 116 N N 0.275 118.949 118.700 -0.043 0.000 2.104 116 N HA -0.300 nan 4.740 nan 0.000 0.190 116 N C 2.221 177.729 175.510 -0.003 0.000 1.024 116 N CA 3.096 56.138 53.050 -0.013 0.000 0.853 116 N CB -0.821 37.652 38.487 -0.023 0.000 1.008 116 N HN 0.137 8.350 8.380 -0.098 0.108 0.424 117 L N -0.288 120.927 121.223 -0.013 0.000 1.955 117 L HA -0.362 nan 4.340 nan 0.000 0.213 117 L C 1.677 178.558 176.870 0.018 0.000 1.072 117 L CA 3.449 58.289 54.840 -0.001 0.000 0.755 117 L CB 0.031 42.084 42.059 -0.010 0.000 0.888 117 L HN -0.176 8.033 8.230 -0.033 0.001 0.432 118 V N -4.531 115.401 119.914 0.029 0.000 2.332 118 V HA -0.403 nan 4.120 nan 0.000 0.248 118 V C 2.125 178.262 176.094 0.071 0.000 1.055 118 V CA 3.405 65.738 62.300 0.055 0.000 1.038 118 V CB -1.286 30.584 31.823 0.080 0.000 0.651 118 V HN -0.472 7.731 8.190 0.022 0.000 0.450 119 V N 0.824 120.777 119.914 0.064 0.000 2.323 119 V HA -0.442 nan 4.120 nan 0.000 0.244 119 V C 2.214 178.332 176.094 0.040 0.000 1.041 119 V CA 4.547 66.884 62.300 0.061 0.000 1.025 119 V CB -0.911 30.941 31.823 0.049 0.000 0.656 119 V HN -0.175 8.048 8.190 0.055 0.000 0.451 120 E N -1.259 118.957 120.200 0.027 0.000 2.152 120 E HA -0.313 nan 4.350 nan 0.000 0.192 120 E C 2.340 178.959 176.600 0.032 0.000 0.983 120 E CA 3.358 59.769 56.400 0.019 0.000 0.818 120 E CB -0.248 29.458 29.700 0.010 0.000 0.758 120 E HN 0.164 8.539 8.360 0.025 0.000 0.467 121 R N -0.598 119.926 120.500 0.040 0.000 2.092 121 R HA -0.263 nan 4.340 nan 0.000 0.231 121 R C 2.302 178.655 176.300 0.088 0.000 1.119 121 R CA 2.978 59.110 56.100 0.052 0.000 0.970 121 R CB -0.431 29.890 30.300 0.036 0.000 0.864 121 R HN 0.004 8.295 8.270 0.036 0.000 0.440 122 L N 0.038 121.315 121.223 0.089 0.000 2.056 122 L HA -0.204 nan 4.340 nan 0.000 0.207 122 L C 1.594 178.520 176.870 0.093 0.000 1.078 122 L CA 2.660 57.563 54.840 0.106 0.000 0.749 122 L CB -0.589 41.523 42.059 0.088 0.000 0.901 122 L HN -0.579 7.697 8.230 0.077 0.000 0.433 123 G N -1.868 106.964 108.800 0.054 0.000 2.440 123 G HA2 -0.458 nan 3.960 nan 0.000 0.218 123 G HA3 -0.458 nan 3.960 nan 0.000 0.218 123 G C 1.213 176.125 174.900 0.020 0.000 1.154 123 G CA 2.537 47.650 45.100 0.021 0.000 0.767 123 G HN 0.084 8.404 8.290 0.049 0.000 0.552 124 D N 2.048 122.472 120.400 0.040 0.000 2.219 124 D HA -0.165 nan 4.640 nan 0.000 0.205 124 D C 1.904 178.238 176.300 0.057 0.000 0.970 124 D CA 2.996 57.016 54.000 0.034 0.000 0.851 124 D CB -0.203 40.620 40.800 0.039 0.000 0.943 124 D HN 0.005 8.404 8.370 0.048 0.000 0.488 125 Y N 1.704 121.988 120.300 -0.026 0.000 2.200 125 Y HA -0.321 nan 4.550 nan 0.000 0.290 125 Y C 1.460 177.331 175.900 -0.048 0.000 1.137 125 Y CA 3.351 61.431 58.100 -0.033 0.000 1.163 125 Y CB 0.132 38.565 38.460 -0.045 0.000 0.988 125 Y HN -0.588 7.704 8.280 0.203 0.109 0.518 126 L N -1.498 119.607 121.223 -0.198 0.000 2.093 126 L HA -0.421 nan 4.340 nan 0.000 0.208 126 L C 2.079 178.858 176.870 -0.151 0.000 1.085 126 L CA 3.303 58.014 54.840 -0.215 0.000 0.755 126 L CB -0.300 41.767 42.059 0.014 0.000 0.904 126 L HN 0.148 8.384 8.230 0.010 0.000 0.435 127 I N -1.557 118.956 120.570 -0.094 0.000 2.361 127 I HA -0.509 nan 4.170 nan 0.000 0.251 127 I C 2.938 179.002 176.117 -0.088 0.000 1.133 127 I CA 3.887 65.145 61.300 -0.069 0.000 1.413 127 I CB -0.464 37.507 38.000 -0.050 0.000 1.073 127 I HN -0.278 7.883 8.210 -0.067 0.009 0.424 128 E N 0.180 120.305 120.200 -0.126 0.000 2.072 128 E HA -0.234 nan 4.350 nan 0.000 0.191 128 E C 1.389 177.899 176.600 -0.150 0.000 0.985 128 E CA 2.716 59.047 56.400 -0.116 0.000 0.801 128 E CB 0.074 29.713 29.700 -0.101 0.000 0.750 128 E HN -0.445 7.721 8.360 -0.142 0.109 0.452 129 S N -2.614 112.931 115.700 -0.259 0.000 2.720 129 S HA 0.021 nan 4.470 nan 0.000 0.222 129 S C -1.079 173.458 174.600 -0.104 0.000 0.958 129 S CA 0.622 58.694 58.200 -0.213 0.000 0.943 129 S CB -0.329 62.664 63.200 -0.345 0.000 0.779 129 S HN -0.680 7.322 8.310 -0.379 0.081 0.526 130 E N -3.826 116.329 120.200 -0.074 0.000 2.957 130 E HA -0.419 nan 4.350 nan 0.000 0.287 130 E C -1.099 175.512 176.600 0.018 0.000 0.976 130 E CA 0.879 57.265 56.400 -0.025 0.000 0.907 130 E CB -1.378 28.312 29.700 -0.017 0.000 1.456 130 E HN -0.489 7.589 8.360 -0.093 0.226 0.421 131 L N 0.000 121.242 121.223 0.032 0.000 2.949 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L CA 0.000 54.919 54.840 0.132 0.000 0.813 131 L CB 0.000 42.214 42.059 0.258 0.000 0.961 131 L HN 0.000 8.093 8.230 -0.020 0.125 0.502