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 2vbq_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIRQMNKTHL EHWRGLRKQL WPGHPDDAHL ADGEEILQAD HLASFIAMAD DATA SEQUENCE GVAIGFADAS IRHDYVNGCD SSPVVFLEGI FVLPSFRQRG VAKQLIAAVQ DATA SEQUENCE RWGTNKGCRE MASDTSPENT ISQKVHQALG FEETERVIFY RKRC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.306 176.300 0.011 0.000 2.045 2 D CA 0.000 54.009 54.000 0.016 0.000 0.868 2 D CB 0.000 40.814 40.800 0.023 0.000 0.688 3 I N 1.443 122.023 120.570 0.017 0.000 2.330 3 I HA 0.357 4.527 4.170 -0.001 0.000 0.289 3 I C 0.537 176.684 176.117 0.050 0.000 1.001 3 I CA -0.479 60.838 61.300 0.028 0.000 1.193 3 I CB 0.938 38.950 38.000 0.019 0.000 1.345 3 I HN 0.402 nan 8.210 nan 0.000 0.461 4 R N 4.216 124.732 120.500 0.027 0.000 2.740 4 R HA 0.554 4.893 4.340 -0.001 0.000 0.282 4 R C -0.422 175.871 176.300 -0.010 0.000 0.969 4 R CA -0.934 55.180 56.100 0.024 0.000 0.918 4 R CB 1.832 32.139 30.300 0.010 0.000 1.175 4 R HN 0.520 nan 8.270 nan 0.000 0.464 5 Q N 2.431 122.233 119.800 0.003 0.000 2.311 5 Q HA 0.054 4.394 4.340 -0.001 0.000 0.272 5 Q C -0.256 175.574 176.000 -0.284 0.000 1.012 5 Q CA -0.077 55.565 55.803 -0.268 0.000 0.891 5 Q CB 0.871 29.445 28.738 -0.274 0.000 1.201 5 Q HN 0.583 nan 8.270 nan 0.000 0.391 6 M N 4.351 123.682 119.600 -0.449 0.000 2.252 6 M HA -0.018 4.462 4.480 -0.001 0.000 0.348 6 M C -0.766 175.452 176.300 -0.138 0.000 1.334 6 M CA 0.395 55.519 55.300 -0.293 0.000 1.071 6 M CB 0.154 32.434 32.600 -0.533 0.000 1.763 6 M HN 0.785 nan 8.290 nan 0.000 0.452 7 N N 3.435 122.211 118.700 0.126 0.000 2.966 7 N HA 0.337 5.077 4.740 -0.001 0.000 0.314 7 N C -0.077 175.340 175.510 -0.154 0.000 1.397 7 N CA -0.751 52.247 53.050 -0.087 0.000 0.776 7 N CB 0.365 38.792 38.487 -0.101 0.000 1.576 7 N HN 0.599 nan 8.380 nan 0.000 0.592 8 K N -1.395 118.906 120.400 -0.165 0.000 2.160 8 K HA -0.225 4.095 4.320 -0.001 0.000 0.206 8 K C 1.199 177.697 176.600 -0.169 0.000 1.047 8 K CA 2.189 58.388 56.287 -0.147 0.000 0.930 8 K CB -0.894 31.537 32.500 -0.114 0.000 0.720 8 K HN 0.736 nan 8.250 nan 0.000 0.450 9 T N -1.595 112.797 114.554 -0.269 0.000 2.995 9 T HA -0.085 4.265 4.350 -0.001 0.000 0.269 9 T C 1.253 175.760 174.700 -0.322 0.000 1.091 9 T CA 1.130 63.043 62.100 -0.312 0.000 1.128 9 T CB -0.429 68.217 68.868 -0.369 0.000 0.891 9 T HN 0.550 nan 8.240 nan 0.000 0.492 10 H N -0.049 118.947 119.070 -0.123 0.000 2.551 10 H HA 0.424 4.980 4.556 -0.001 0.000 0.266 10 H C 2.019 177.339 175.328 -0.013 0.000 0.964 10 H CA 0.118 56.109 56.048 -0.094 0.000 1.180 10 H CB -0.008 29.691 29.762 -0.104 0.000 1.408 10 H HN 0.202 nan 8.280 nan 0.000 0.563 11 L N 0.616 121.875 121.223 0.060 0.000 2.043 11 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 11 L C 2.452 179.471 176.870 0.247 0.000 1.075 11 L CA 1.492 56.419 54.840 0.145 0.000 0.752 11 L CB -0.251 41.841 42.059 0.055 0.000 0.891 11 L HN 0.448 nan 8.230 nan 0.000 0.432 12 E N -0.623 119.661 120.200 0.140 0.000 2.051 12 E HA -0.224 4.126 4.350 -0.001 0.000 0.192 12 E C 2.080 178.808 176.600 0.213 0.000 0.991 12 E CA 1.311 57.798 56.400 0.145 0.000 0.799 12 E CB -0.041 29.727 29.700 0.114 0.000 0.748 12 E HN 0.653 nan 8.360 nan 0.000 0.449 13 H N -1.781 117.324 119.070 0.058 0.000 2.395 13 H HA -0.132 4.424 4.556 -0.001 0.000 0.299 13 H C 1.864 177.203 175.328 0.019 0.000 1.070 13 H CA 0.807 56.874 56.048 0.032 0.000 1.356 13 H CB -0.074 29.723 29.762 0.059 0.000 1.401 13 H HN 0.306 nan 8.280 nan 0.000 0.524 14 W N 2.646 123.933 121.300 -0.021 0.000 2.335 14 W HA -0.189 4.470 4.660 -0.001 0.000 0.311 14 W C 2.291 178.586 176.519 -0.373 0.000 1.213 14 W CA 1.319 58.519 57.345 -0.241 0.000 1.274 14 W CB -0.185 29.145 29.460 -0.217 0.000 1.148 14 W HN -0.079 nan 8.180 nan 0.000 0.498 15 R N -0.237 120.114 120.500 -0.248 0.000 2.091 15 R HA -0.130 4.209 4.340 -0.001 0.000 0.238 15 R C 2.515 178.472 176.300 -0.572 0.000 1.136 15 R CA 1.547 57.319 56.100 -0.547 0.000 0.959 15 R CB -1.307 28.860 30.300 -0.221 0.000 0.856 15 R HN 0.425 nan 8.270 nan 0.000 0.437 16 G N 1.176 109.778 108.800 -0.330 0.000 2.440 16 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 16 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 16 G C 1.452 176.144 174.900 -0.346 0.000 1.154 16 G CA 0.562 45.488 45.100 -0.290 0.000 0.767 16 G HN 0.145 nan 8.290 nan 0.000 0.552 17 L N -0.574 120.443 121.223 -0.344 0.000 2.072 17 L HA 0.091 4.430 4.340 -0.001 0.000 0.205 17 L C 2.891 179.420 176.870 -0.568 0.000 1.079 17 L CA 0.923 55.570 54.840 -0.322 0.000 0.752 17 L CB -0.355 41.730 42.059 0.042 0.000 0.906 17 L HN 0.117 nan 8.230 nan 0.000 0.436 18 R N 0.645 120.644 120.500 -0.836 0.000 2.120 18 R HA -0.164 4.175 4.340 -0.001 0.000 0.234 18 R C 2.175 178.167 176.300 -0.514 0.000 1.123 18 R CA 1.312 56.927 56.100 -0.809 0.000 0.975 18 R CB 0.048 29.611 30.300 -1.228 0.000 0.866 18 R HN 0.257 nan 8.270 nan 0.000 0.446 19 K N -0.329 119.693 120.400 -0.630 0.000 2.217 19 K HA -0.111 4.208 4.320 -0.001 0.000 0.202 19 K C 2.077 178.501 176.600 -0.293 0.000 1.051 19 K CA 1.159 57.202 56.287 -0.406 0.000 0.952 19 K CB 0.131 32.373 32.500 -0.429 0.000 0.736 19 K HN 0.310 nan 8.250 nan 0.000 0.453 20 Q N 0.239 119.752 119.800 -0.478 0.000 2.096 20 Q HA -0.092 4.247 4.340 -0.001 0.000 0.197 20 Q C 2.049 177.667 176.000 -0.636 0.000 0.964 20 Q CA 0.752 56.222 55.803 -0.556 0.000 0.838 20 Q CB -0.068 28.212 28.738 -0.764 0.000 0.906 20 Q HN 0.154 nan 8.270 nan 0.000 0.444 21 L N -0.387 120.322 121.223 -0.857 0.000 2.046 21 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 21 L C 0.235 176.863 176.870 -0.405 0.000 1.077 21 L CA 1.500 55.931 54.840 -0.682 0.000 0.747 21 L CB 0.115 41.609 42.059 -0.942 0.000 0.896 21 L HN 0.255 nan 8.230 nan 0.000 0.432 22 W N -0.601 120.655 121.300 -0.074 0.000 2.291 22 W HA 0.369 5.029 4.660 -0.001 0.000 0.288 22 W C -1.820 174.729 176.519 0.050 0.000 0.976 22 W CA -2.000 55.359 57.345 0.025 0.000 1.744 22 W CB -0.062 29.441 29.460 0.071 0.000 1.815 22 W HN 0.100 nan 8.180 nan 0.000 0.396 23 P HA -0.112 nan 4.420 nan 0.000 0.222 23 P C 1.835 179.220 177.300 0.142 0.000 1.147 23 P CA 1.840 65.010 63.100 0.117 0.000 0.790 23 P CB 0.352 32.087 31.700 0.057 0.000 0.780 24 G N -0.973 107.923 108.800 0.161 0.000 2.404 24 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.215 24 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.215 24 G C 0.680 175.630 174.900 0.083 0.000 1.174 24 G CA 0.222 45.382 45.100 0.100 0.000 0.780 24 G HN 0.292 nan 8.290 nan 0.000 0.537 25 H N 2.220 121.298 119.070 0.013 0.000 3.212 25 H HA -0.016 4.539 4.556 -0.001 0.000 0.292 25 H C -1.751 173.561 175.328 -0.025 0.000 0.922 25 H CA -0.400 55.604 56.048 -0.073 0.000 1.389 25 H CB 0.636 30.311 29.762 -0.144 0.000 1.321 25 H HN 0.151 nan 8.280 nan 0.000 0.563 26 P HA -0.010 nan 4.420 nan 0.000 0.272 26 P C 0.417 177.784 177.300 0.111 0.000 1.223 26 P CA -0.258 62.862 63.100 0.033 0.000 0.784 26 P CB 0.712 32.396 31.700 -0.026 0.000 0.923 27 D N 0.073 120.553 120.400 0.133 0.000 2.269 27 D HA -0.139 4.501 4.640 -0.001 0.000 0.208 27 D C 1.396 177.782 176.300 0.144 0.000 0.963 27 D CA 0.923 55.040 54.000 0.195 0.000 0.864 27 D CB -0.418 40.446 40.800 0.106 0.000 0.936 27 D HN 0.468 nan 8.370 nan 0.000 0.505 28 D N 0.679 121.126 120.400 0.078 0.000 2.127 28 D HA -0.213 4.426 4.640 -0.001 0.000 0.190 28 D C 1.941 178.276 176.300 0.058 0.000 1.000 28 D CA 2.051 56.082 54.000 0.052 0.000 0.839 28 D CB -0.299 40.514 40.800 0.021 0.000 0.955 28 D HN 0.099 nan 8.370 nan 0.000 0.446 29 A N -0.013 122.825 122.820 0.029 0.000 1.908 29 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 29 A C 2.238 179.833 177.584 0.019 0.000 1.181 29 A CA 1.887 53.931 52.037 0.013 0.000 0.627 29 A CB -1.072 17.930 19.000 0.002 0.000 0.818 29 A HN 0.508 nan 8.150 nan 0.000 0.445 30 H N -0.220 118.901 119.070 0.085 0.000 2.352 30 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 30 H C 2.134 177.542 175.328 0.132 0.000 1.097 30 H CA 1.556 57.602 56.048 -0.005 0.000 1.311 30 H CB -0.454 29.209 29.762 -0.164 0.000 1.377 30 H HN 0.421 nan 8.280 nan 0.000 0.504 31 L N 0.416 121.769 121.223 0.217 0.000 1.956 31 L HA -0.243 4.097 4.340 -0.001 0.000 0.216 31 L C 3.011 179.966 176.870 0.141 0.000 1.073 31 L CA 1.347 56.285 54.840 0.162 0.000 0.762 31 L CB -0.709 41.413 42.059 0.104 0.000 0.889 31 L HN 0.241 nan 8.230 nan 0.000 0.433 32 A N -0.276 122.607 122.820 0.105 0.000 1.908 32 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 32 A C 1.907 179.553 177.584 0.103 0.000 1.181 32 A CA 2.226 54.311 52.037 0.080 0.000 0.627 32 A CB -0.631 18.401 19.000 0.054 0.000 0.818 32 A HN 0.464 nan 8.150 nan 0.000 0.445 33 D N -0.471 120.023 120.400 0.157 0.000 2.144 33 D HA -0.052 4.587 4.640 -0.001 0.000 0.200 33 D C 2.092 178.523 176.300 0.219 0.000 0.978 33 D CA 1.361 55.483 54.000 0.203 0.000 0.833 33 D CB -0.775 40.184 40.800 0.264 0.000 0.961 33 D HN 0.435 nan 8.370 nan 0.000 0.470 34 G N 0.886 109.858 108.800 0.287 0.000 2.433 34 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.216 34 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.216 34 G C 1.441 176.292 174.900 -0.082 0.000 1.186 34 G CA 0.871 45.969 45.100 -0.003 0.000 0.779 34 G HN 0.319 nan 8.290 nan 0.000 0.543 35 E N 0.201 120.400 120.200 -0.001 0.000 2.086 35 E HA -0.256 4.093 4.350 -0.001 0.000 0.200 35 E C 2.269 178.851 176.600 -0.031 0.000 1.012 35 E CA 1.614 58.002 56.400 -0.020 0.000 0.812 35 E CB -0.228 29.477 29.700 0.010 0.000 0.743 35 E HN 0.649 nan 8.360 nan 0.000 0.453 36 E N 0.150 120.347 120.200 -0.005 0.000 2.051 36 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 36 E C 2.246 178.813 176.600 -0.055 0.000 0.991 36 E CA 1.328 57.725 56.400 -0.004 0.000 0.799 36 E CB -0.139 29.579 29.700 0.031 0.000 0.748 36 E HN 0.360 nan 8.360 nan 0.000 0.449 37 I N 0.725 121.239 120.570 -0.093 0.000 2.163 37 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 37 I C 2.232 178.236 176.117 -0.189 0.000 1.085 37 I CA 0.663 61.860 61.300 -0.172 0.000 1.347 37 I CB -0.208 37.642 38.000 -0.250 0.000 1.044 37 I HN 0.210 nan 8.210 nan 0.000 0.408 38 L N 0.242 121.353 121.223 -0.186 0.000 2.201 38 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 38 L C 2.431 179.248 176.870 -0.089 0.000 1.105 38 L CA 1.628 56.375 54.840 -0.155 0.000 0.775 38 L CB -1.187 40.780 42.059 -0.154 0.000 0.913 38 L HN 0.318 nan 8.230 nan 0.000 0.440 39 Q N 0.049 119.812 119.800 -0.062 0.000 2.245 39 Q HA 0.134 4.473 4.340 -0.001 0.000 0.201 39 Q C 0.702 176.702 176.000 -0.000 0.000 0.955 39 Q CA 0.787 56.577 55.803 -0.022 0.000 0.870 39 Q CB 0.080 28.816 28.738 -0.004 0.000 0.945 39 Q HN 0.377 nan 8.270 nan 0.000 0.461 40 A N 0.303 123.107 122.820 -0.027 0.000 2.290 40 A HA 0.264 4.583 4.320 -0.001 0.000 0.310 40 A C 0.121 177.720 177.584 0.025 0.000 1.202 40 A CA -0.148 51.886 52.037 -0.005 0.000 0.837 40 A CB 0.667 19.556 19.000 -0.184 0.000 1.139 40 A HN 0.376 nan 8.150 nan 0.000 0.509 41 D N 0.781 121.266 120.400 0.141 0.000 2.178 41 D HA -0.193 4.446 4.640 -0.001 0.000 0.201 41 D C 1.500 177.985 176.300 0.308 0.000 0.980 41 D CA 1.899 56.020 54.000 0.201 0.000 0.842 41 D CB 0.066 40.980 40.800 0.189 0.000 0.948 41 D HN 0.773 nan 8.370 nan 0.000 0.472 42 H N -1.085 118.139 119.070 0.256 0.000 2.533 42 H HA 0.165 4.721 4.556 0.000 0.000 0.271 42 H C -0.369 175.235 175.328 0.460 0.000 1.000 42 H CA -0.163 56.075 56.048 0.315 0.000 1.149 42 H CB -0.005 29.910 29.762 0.255 0.000 1.375 42 H HN 0.080 nan 8.280 nan 0.000 0.582 43 L N 1.452 122.690 121.223 0.024 0.000 2.381 43 L HA 0.737 5.076 4.340 -0.001 0.000 0.268 43 L C -0.369 176.373 176.870 -0.213 0.000 0.997 43 L CA -1.036 53.785 54.840 -0.030 0.000 0.818 43 L CB 1.908 43.820 42.059 -0.245 0.000 1.310 43 L HN 0.402 nan 8.230 nan 0.000 0.416 44 A N 1.377 123.813 122.820 -0.640 0.000 2.589 44 A HA 0.886 5.205 4.320 -0.001 0.000 0.296 44 A C -1.119 175.957 177.584 -0.846 0.000 1.062 44 A CA -0.410 51.033 52.037 -0.989 0.000 0.686 44 A CB 1.640 19.577 19.000 -1.772 0.000 1.282 44 A HN 0.536 nan 8.150 nan 0.000 0.404 45 S N -0.232 114.927 115.700 -0.901 0.000 2.599 45 S HA 0.908 5.378 4.470 -0.001 0.000 0.294 45 S C -1.354 172.682 174.600 -0.939 0.000 1.094 45 S CA -0.255 57.590 58.200 -0.592 0.000 0.931 45 S CB 0.955 63.944 63.200 -0.351 0.000 1.093 45 S HN 0.496 nan 8.310 nan 0.000 0.488 46 F N 0.987 120.893 119.950 -0.073 0.000 2.556 46 F HA 0.646 5.172 4.527 -0.001 0.000 0.314 46 F C -0.613 175.185 175.800 -0.004 0.000 1.106 46 F CA -0.725 57.221 58.000 -0.090 0.000 0.911 46 F CB 1.166 40.119 39.000 -0.079 0.000 1.190 46 F HN 0.267 nan 8.300 nan 0.000 0.448 47 I N 2.317 122.916 120.570 0.048 0.000 2.465 47 I HA 0.630 4.799 4.170 -0.001 0.000 0.291 47 I C -0.424 175.695 176.117 0.003 0.000 1.014 47 I CA -0.604 60.707 61.300 0.019 0.000 1.093 47 I CB 1.980 39.859 38.000 -0.202 0.000 1.267 47 I HN 0.700 nan 8.210 nan 0.000 0.431 48 A N 7.875 130.713 122.820 0.031 0.000 2.276 48 A HA 0.826 5.145 4.320 -0.001 0.000 0.300 48 A C -0.333 177.225 177.584 -0.045 0.000 1.235 48 A CA -0.453 51.577 52.037 -0.012 0.000 0.867 48 A CB 0.352 19.337 19.000 -0.026 0.000 1.137 48 A HN 0.593 nan 8.150 nan 0.000 0.527 49 M N 1.821 121.398 119.600 -0.039 0.000 2.456 49 M HA 0.636 5.116 4.480 -0.001 0.000 0.324 49 M C -0.259 176.011 176.300 -0.049 0.000 1.124 49 M CA -0.355 54.923 55.300 -0.035 0.000 0.959 49 M CB 1.712 34.320 32.600 0.013 0.000 1.692 49 M HN 0.767 nan 8.290 nan 0.000 0.444 50 A N 1.950 124.726 122.820 -0.074 0.000 2.357 50 A HA 0.558 4.878 4.320 -0.001 0.000 0.295 50 A C -0.046 177.554 177.584 0.026 0.000 1.121 50 A CA -0.384 51.643 52.037 -0.017 0.000 0.742 50 A CB 0.574 19.549 19.000 -0.041 0.000 1.181 50 A HN 0.980 nan 8.150 nan 0.000 0.454 51 D N 2.060 122.489 120.400 0.049 0.000 2.751 51 D HA -0.127 4.512 4.640 -0.001 0.000 0.233 51 D C 1.213 177.543 176.300 0.049 0.000 1.149 51 D CA 2.674 56.705 54.000 0.052 0.000 0.682 51 D CB -1.051 39.788 40.800 0.064 0.000 1.068 51 D HN 2.247 nan 8.370 nan 0.000 0.429 52 G N -1.980 106.847 108.800 0.045 0.000 2.155 52 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.257 52 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.257 52 G C 0.364 175.319 174.900 0.092 0.000 0.983 52 G CA 0.347 45.481 45.100 0.056 0.000 0.676 52 G HN 0.922 nan 8.290 nan 0.000 0.528 53 V N 0.721 120.684 119.914 0.082 0.000 2.435 53 V HA 0.773 4.892 4.120 -0.001 0.000 0.290 53 V C 0.809 176.936 176.094 0.055 0.000 1.030 53 V CA -0.492 61.882 62.300 0.122 0.000 0.881 53 V CB 1.661 33.514 31.823 0.051 0.000 0.983 53 V HN 1.056 nan 8.190 nan 0.000 0.445 54 A N 5.669 128.580 122.820 0.153 0.000 2.454 54 A HA 0.474 4.794 4.320 -0.001 0.000 0.260 54 A C 0.691 178.245 177.584 -0.049 0.000 1.106 54 A CA -0.040 52.041 52.037 0.072 0.000 0.780 54 A CB -0.059 19.050 19.000 0.181 0.000 1.044 54 A HN 0.959 nan 8.150 nan 0.000 0.498 55 I N 0.254 120.734 120.570 -0.150 0.000 4.240 55 I HA 0.468 4.637 4.170 -0.001 0.000 0.331 55 I C 0.327 176.370 176.117 -0.122 0.000 1.381 55 I CA 0.576 61.705 61.300 -0.286 0.000 1.136 55 I CB -0.197 37.236 38.000 -0.945 0.000 1.137 55 I HN 0.593 nan 8.210 nan 0.000 0.411 56 G N 1.914 110.718 108.800 0.008 0.000 2.673 56 G HA2 0.570 4.529 3.960 -0.001 0.000 0.292 56 G HA3 0.570 4.529 3.960 -0.001 0.000 0.292 56 G C -1.836 173.205 174.900 0.234 0.000 1.450 56 G CA -0.482 44.666 45.100 0.079 0.000 0.837 56 G HN 0.332 nan 8.290 nan 0.000 0.505 57 F N -0.775 119.227 119.950 0.086 0.000 2.668 57 F HA 0.921 5.448 4.527 -0.001 0.000 0.309 57 F C -0.621 175.258 175.800 0.133 0.000 1.117 57 F CA -1.437 56.645 58.000 0.137 0.000 0.951 57 F CB 1.635 40.785 39.000 0.250 0.000 1.323 57 F HN 1.060 nan 8.300 nan 0.000 0.451 58 A N 1.758 124.669 122.820 0.152 0.000 2.374 58 A HA 0.659 4.979 4.320 -0.001 0.000 0.305 58 A C -1.864 175.961 177.584 0.401 0.000 1.053 58 A CA -0.676 51.397 52.037 0.059 0.000 0.726 58 A CB 1.091 20.140 19.000 0.081 0.000 1.229 58 A HN 0.707 nan 8.150 nan 0.000 0.431 59 D N 1.334 121.991 120.400 0.428 0.000 2.198 59 D HA 0.638 5.277 4.640 -0.001 0.000 0.245 59 D C -0.005 176.504 176.300 0.348 0.000 1.079 59 D CA 0.512 54.789 54.000 0.463 0.000 0.854 59 D CB 1.856 43.040 40.800 0.640 0.000 1.148 59 D HN 0.769 nan 8.370 nan 0.000 0.456 60 A N 1.385 124.359 122.820 0.257 0.000 2.469 60 A HA 0.780 5.100 4.320 -0.001 0.000 0.299 60 A C -0.435 177.361 177.584 0.353 0.000 1.098 60 A CA -0.626 51.612 52.037 0.335 0.000 0.737 60 A CB 1.517 20.764 19.000 0.412 0.000 1.312 60 A HN 0.484 nan 8.150 nan 0.000 0.414 61 S N 0.284 116.305 115.700 0.535 0.000 2.599 61 S HA 0.745 5.214 4.470 -0.001 0.000 0.287 61 S C -0.850 174.072 174.600 0.537 0.000 1.105 61 S CA -0.684 57.846 58.200 0.550 0.000 0.899 61 S CB 1.147 64.568 63.200 0.368 0.000 1.100 61 S HN 0.546 nan 8.310 nan 0.000 0.482 62 I N 2.085 122.884 120.570 0.382 0.000 2.301 62 I HA 0.363 4.532 4.170 -0.001 0.000 0.292 62 I C 0.579 176.670 176.117 -0.044 0.000 1.046 62 I CA -0.269 61.049 61.300 0.030 0.000 1.282 62 I CB 0.381 38.298 38.000 -0.139 0.000 1.409 62 I HN 0.657 nan 8.210 nan 0.000 0.484 63 R N 5.353 125.799 120.500 -0.089 0.000 2.254 63 R HA 0.288 4.628 4.340 -0.001 0.000 0.318 63 R C 0.087 176.229 176.300 -0.264 0.000 1.031 63 R CA -0.378 55.661 56.100 -0.102 0.000 0.905 63 R CB 1.026 31.323 30.300 -0.006 0.000 1.050 63 R HN 0.556 nan 8.270 nan 0.000 0.456 64 H N -0.655 118.430 119.070 0.026 0.000 2.622 64 H HA 0.120 4.675 4.556 -0.001 0.000 0.269 64 H C -0.251 175.093 175.328 0.026 0.000 0.977 64 H CA 0.026 56.083 56.048 0.015 0.000 1.179 64 H CB 0.656 30.412 29.762 -0.010 0.000 1.458 64 H HN 0.472 nan 8.280 nan 0.000 0.531 65 D N -0.409 120.057 120.400 0.111 0.000 2.529 65 D HA -0.007 4.633 4.640 -0.001 0.000 0.273 65 D C -0.195 176.173 176.300 0.113 0.000 1.197 65 D CA -0.666 53.402 54.000 0.114 0.000 1.070 65 D CB 0.571 41.428 40.800 0.095 0.000 1.134 65 D HN 0.071 nan 8.370 nan 0.000 0.590 66 Y N 0.566 120.900 120.300 0.056 0.000 2.717 66 Y HA 0.163 4.714 4.550 0.002 0.000 0.330 66 Y C -0.617 175.326 175.900 0.073 0.000 1.217 66 Y CA 0.322 58.459 58.100 0.062 0.000 1.506 66 Y CB 0.253 38.748 38.460 0.058 0.000 1.268 66 Y HN -0.097 nan 8.280 nan 0.000 0.561 67 V N 6.990 126.430 119.914 -0.791 0.000 2.407 67 V HA 0.190 4.309 4.120 -0.001 0.000 0.291 67 V C -0.613 175.012 176.094 -0.782 0.000 1.018 67 V CA -1.388 60.598 62.300 -0.523 0.000 0.842 67 V CB 1.395 33.145 31.823 -0.121 0.000 0.996 67 V HN 0.796 nan 8.190 nan 0.000 0.426 68 N N 3.298 121.757 118.700 -0.402 0.000 2.357 68 N HA 0.348 5.088 4.740 -0.001 0.000 0.257 68 N C 1.305 176.803 175.510 -0.021 0.000 1.250 68 N CA 1.509 54.500 53.050 -0.099 0.000 0.862 68 N CB 0.491 39.069 38.487 0.152 0.000 1.066 68 N HN 1.115 nan 8.380 nan 0.000 0.468 69 G N 0.064 108.893 108.800 0.047 0.000 2.225 69 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.254 69 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.254 69 G C 0.140 175.067 174.900 0.045 0.000 0.988 69 G CA 0.241 45.380 45.100 0.065 0.000 0.625 69 G HN 0.684 nan 8.290 nan 0.000 0.527 70 C N 0.957 120.250 119.300 -0.011 0.000 2.364 70 C HA 0.645 5.105 4.460 -0.001 0.000 0.356 70 C C 0.947 175.956 174.990 0.031 0.000 1.201 70 C CA 0.357 59.376 59.018 0.002 0.000 2.227 70 C CB 1.363 29.090 27.740 -0.022 0.000 2.387 70 C HN 0.573 nan 8.230 nan 0.000 0.546 71 D N -0.335 120.092 120.400 0.046 0.000 2.500 71 D HA 0.155 4.795 4.640 -0.001 0.000 0.217 71 D C 0.352 176.686 176.300 0.057 0.000 1.159 71 D CA 0.035 54.075 54.000 0.067 0.000 0.828 71 D CB 0.117 40.955 40.800 0.063 0.000 1.039 71 D HN 0.544 nan 8.370 nan 0.000 0.512 72 S N -1.268 114.457 115.700 0.041 0.000 2.704 72 S HA 0.799 5.269 4.470 -0.001 0.000 0.296 72 S C -0.653 173.967 174.600 0.034 0.000 1.138 72 S CA -0.803 57.420 58.200 0.038 0.000 0.875 72 S CB 2.174 65.389 63.200 0.025 0.000 1.151 72 S HN -0.038 nan 8.310 nan 0.000 0.500 73 S N 1.292 117.015 115.700 0.038 0.000 2.543 73 S HA 0.722 5.192 4.470 -0.001 0.000 0.271 73 S C -2.957 171.670 174.600 0.045 0.000 1.148 73 S CA -0.959 57.266 58.200 0.041 0.000 0.914 73 S CB 1.050 64.296 63.200 0.076 0.000 1.096 73 S HN 0.801 nan 8.310 nan 0.000 0.471 74 P HA 0.579 nan 4.420 nan 0.000 0.279 74 P C -1.191 176.071 177.300 -0.064 0.000 1.276 74 P CA -0.574 62.478 63.100 -0.080 0.000 0.801 74 P CB 0.575 32.122 31.700 -0.254 0.000 1.127 75 V N 0.208 120.081 119.914 -0.068 0.000 2.604 75 V HA 0.225 4.344 4.120 -0.001 0.000 0.305 75 V C 0.103 176.224 176.094 0.045 0.000 1.043 75 V CA -0.881 61.428 62.300 0.015 0.000 0.888 75 V CB 1.976 33.849 31.823 0.082 0.000 0.995 75 V HN 0.344 nan 8.190 nan 0.000 0.429 76 V N 3.008 122.959 119.914 0.062 0.000 2.530 76 V HA 0.462 4.582 4.120 -0.001 0.000 0.282 76 V C -0.527 175.717 176.094 0.250 0.000 1.048 76 V CA -0.283 62.105 62.300 0.147 0.000 0.997 76 V CB 0.559 32.471 31.823 0.149 0.000 0.987 76 V HN 0.644 nan 8.190 nan 0.000 0.477 77 F N 4.795 124.864 119.950 0.200 0.000 2.493 77 F HA 0.614 5.141 4.527 -0.001 0.000 0.329 77 F C -0.364 175.574 175.800 0.231 0.000 1.126 77 F CA -1.172 56.942 58.000 0.190 0.000 0.937 77 F CB 1.863 40.949 39.000 0.143 0.000 1.146 77 F HN 0.491 nan 8.300 nan 0.000 0.442 78 L N 6.532 127.727 121.223 -0.048 0.000 2.454 78 L HA 0.255 4.595 4.340 -0.001 0.000 0.284 78 L C 1.020 178.081 176.870 0.318 0.000 1.139 78 L CA 0.525 55.429 54.840 0.107 0.000 0.911 78 L CB 0.026 42.064 42.059 -0.035 0.000 1.262 78 L HN 0.611 nan 8.230 nan 0.000 0.453 79 E N 3.493 123.982 120.200 0.482 0.000 2.216 79 E HA 0.216 4.566 4.350 -0.001 0.000 0.192 79 E C 0.652 177.579 176.600 0.545 0.000 0.988 79 E CA 0.733 57.455 56.400 0.536 0.000 0.834 79 E CB 0.328 30.296 29.700 0.447 0.000 0.772 79 E HN 0.715 nan 8.360 nan 0.000 0.479 80 G N 0.525 109.566 108.800 0.402 0.000 2.691 80 G HA2 0.524 4.484 3.960 -0.001 0.000 0.298 80 G HA3 0.524 4.484 3.960 -0.001 0.000 0.298 80 G C -1.664 173.161 174.900 -0.126 0.000 1.471 80 G CA -0.618 44.622 45.100 0.233 0.000 0.912 80 G HN 0.038 nan 8.290 nan 0.000 0.553 81 I N 1.112 121.488 120.570 -0.324 0.000 2.692 81 I HA 0.834 5.003 4.170 -0.001 0.000 0.293 81 I C -2.043 173.799 176.117 -0.458 0.000 1.200 81 I CA -1.226 59.784 61.300 -0.484 0.000 1.036 81 I CB 2.107 39.949 38.000 -0.263 0.000 1.258 81 I HN 0.554 nan 8.210 nan 0.000 0.421 82 F N 7.237 126.719 119.950 -0.780 0.000 2.596 82 F HA 0.727 5.254 4.527 -0.001 0.000 0.311 82 F C -1.916 173.718 175.800 -0.278 0.000 1.116 82 F CA -0.426 57.298 58.000 -0.459 0.000 0.957 82 F CB 1.722 40.484 39.000 -0.397 0.000 1.250 82 F HN 0.101 nan 8.300 nan 0.000 0.444 83 V N 6.225 125.643 119.914 -0.827 0.000 2.656 83 V HA 0.388 4.508 4.120 -0.001 0.000 0.307 83 V C -0.123 175.476 176.094 -0.824 0.000 1.051 83 V CA -1.044 60.927 62.300 -0.548 0.000 0.893 83 V CB 1.978 33.622 31.823 -0.299 0.000 0.999 83 V HN 0.724 nan 8.190 nan 0.000 0.426 84 L N 5.933 126.951 121.223 -0.342 0.000 2.559 84 L HA 0.053 4.393 4.340 -0.001 0.000 0.282 84 L C -1.199 175.610 176.870 -0.101 0.000 1.232 84 L CA -0.833 53.933 54.840 -0.124 0.000 0.885 84 L CB 0.487 42.630 42.059 0.139 0.000 1.131 84 L HN 0.494 nan 8.230 nan 0.000 0.498 85 P HA -0.167 nan 4.420 nan 0.000 0.216 85 P C 1.454 178.739 177.300 -0.025 0.000 1.153 85 P CA 1.229 64.292 63.100 -0.063 0.000 0.858 85 P CB 0.216 31.904 31.700 -0.020 0.000 0.789 86 S N -1.776 113.937 115.700 0.023 0.000 2.419 86 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 86 S C 1.131 175.597 174.600 -0.223 0.000 1.019 86 S CA 1.153 59.301 58.200 -0.087 0.000 0.982 86 S CB -0.904 62.240 63.200 -0.093 0.000 0.789 86 S HN 0.152 nan 8.310 nan 0.000 0.490 87 F N 1.182 121.087 119.950 -0.075 0.000 2.664 87 F HA 0.315 4.842 4.527 -0.001 0.000 0.303 87 F C 1.094 176.837 175.800 -0.095 0.000 1.092 87 F CA -0.477 57.480 58.000 -0.073 0.000 1.305 87 F CB 0.093 39.056 39.000 -0.062 0.000 1.054 87 F HN -0.170 nan 8.300 nan 0.000 0.565 88 R N 0.574 121.078 120.500 0.007 0.000 2.679 88 R HA 0.174 4.514 4.340 -0.001 0.000 0.269 88 R C 0.539 176.811 176.300 -0.046 0.000 1.076 88 R CA -0.057 56.014 56.100 -0.048 0.000 1.160 88 R CB 0.121 30.367 30.300 -0.090 0.000 1.054 88 R HN 0.297 nan 8.270 nan 0.000 0.507 89 Q N 0.120 119.891 119.800 -0.049 0.000 2.487 89 Q HA -0.260 4.080 4.340 -0.001 0.000 0.279 89 Q C -0.088 175.893 176.000 -0.032 0.000 1.228 89 Q CA 0.920 56.697 55.803 -0.042 0.000 0.873 89 Q CB -1.049 27.663 28.738 -0.043 0.000 1.260 89 Q HN 0.589 nan 8.270 nan 0.000 0.471 90 R N -0.896 119.592 120.500 -0.020 0.000 2.549 90 R HA 0.279 4.619 4.340 -0.001 0.000 0.344 90 R C 1.121 177.419 176.300 -0.004 0.000 0.979 90 R CA 0.405 56.500 56.100 -0.008 0.000 1.140 90 R CB 1.155 31.463 30.300 0.013 0.000 1.377 90 R HN 0.381 nan 8.270 nan 0.000 0.541 91 G N 0.701 109.491 108.800 -0.017 0.000 2.141 91 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.242 91 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.242 91 G C 0.770 175.656 174.900 -0.024 0.000 0.982 91 G CA 0.283 45.370 45.100 -0.022 0.000 0.662 91 G HN 0.113 nan 8.290 nan 0.000 0.527 92 V N 0.699 120.602 119.914 -0.019 0.000 2.261 92 V HA -0.040 4.080 4.120 -0.001 0.000 0.246 92 V C 3.243 179.304 176.094 -0.056 0.000 1.047 92 V CA 3.106 65.390 62.300 -0.026 0.000 1.015 92 V CB -1.098 30.715 31.823 -0.017 0.000 0.642 92 V HN 0.953 nan 8.190 nan 0.000 0.446 93 A N -0.071 122.702 122.820 -0.078 0.000 1.908 93 A HA -0.295 4.025 4.320 -0.001 0.000 0.218 93 A C 2.333 179.868 177.584 -0.082 0.000 1.181 93 A CA 2.324 54.300 52.037 -0.101 0.000 0.627 93 A CB -0.560 18.363 19.000 -0.129 0.000 0.818 93 A HN 0.555 nan 8.150 nan 0.000 0.445 94 K N -0.791 119.571 120.400 -0.064 0.000 2.074 94 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 94 K C 2.173 178.740 176.600 -0.056 0.000 1.048 94 K CA 1.773 58.029 56.287 -0.052 0.000 0.926 94 K CB -0.158 32.317 32.500 -0.041 0.000 0.713 94 K HN 0.490 nan 8.250 nan 0.000 0.444 95 Q N 0.399 120.167 119.800 -0.054 0.000 2.123 95 Q HA -0.094 4.246 4.340 -0.001 0.000 0.199 95 Q C 2.325 178.274 176.000 -0.084 0.000 0.966 95 Q CA 1.029 56.797 55.803 -0.058 0.000 0.845 95 Q CB -0.099 28.615 28.738 -0.039 0.000 0.907 95 Q HN 0.397 nan 8.270 nan 0.000 0.439 96 L N 0.227 121.403 121.223 -0.079 0.000 2.017 96 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 96 L C 2.380 179.163 176.870 -0.145 0.000 1.073 96 L CA 1.026 55.809 54.840 -0.094 0.000 0.745 96 L CB -0.380 41.644 42.059 -0.057 0.000 0.894 96 L HN 0.159 nan 8.230 nan 0.000 0.432 97 I N -0.518 119.993 120.570 -0.099 0.000 2.394 97 I HA -0.239 3.931 4.170 -0.001 0.000 0.251 97 I C 2.723 178.784 176.117 -0.093 0.000 1.136 97 I CA 0.945 62.207 61.300 -0.065 0.000 1.425 97 I CB -0.384 37.616 38.000 -0.001 0.000 1.079 97 I HN 0.189 nan 8.210 nan 0.000 0.425 98 A N 0.777 123.534 122.820 -0.106 0.000 1.902 98 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 98 A C 2.549 180.037 177.584 -0.161 0.000 1.181 98 A CA 1.779 53.750 52.037 -0.109 0.000 0.623 98 A CB -0.766 18.183 19.000 -0.085 0.000 0.818 98 A HN 0.412 nan 8.150 nan 0.000 0.443 99 A N -0.530 122.133 122.820 -0.263 0.000 1.902 99 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 99 A C 2.228 179.421 177.584 -0.653 0.000 1.181 99 A CA 1.757 53.516 52.037 -0.462 0.000 0.623 99 A CB -0.950 17.680 19.000 -0.618 0.000 0.818 99 A HN 0.379 nan 8.150 nan 0.000 0.443 100 V N -0.015 119.538 119.914 -0.601 0.000 2.287 100 V HA -0.345 3.775 4.120 -0.001 0.000 0.248 100 V C 2.740 178.866 176.094 0.054 0.000 1.053 100 V CA 2.419 64.571 62.300 -0.247 0.000 1.027 100 V CB -0.855 30.959 31.823 -0.015 0.000 0.646 100 V HN 0.775 nan 8.190 nan 0.000 0.447 101 Q N -0.195 119.595 119.800 -0.017 0.000 2.096 101 Q HA -0.238 4.101 4.340 -0.001 0.000 0.204 101 Q C 2.497 178.505 176.000 0.013 0.000 0.982 101 Q CA 1.840 57.644 55.803 0.002 0.000 0.850 101 Q CB -0.068 28.640 28.738 -0.050 0.000 0.901 101 Q HN 0.570 nan 8.270 nan 0.000 0.422 102 R N -0.764 119.736 120.500 -0.001 0.000 2.081 102 R HA -0.192 4.148 4.340 -0.001 0.000 0.235 102 R C 1.961 178.331 176.300 0.117 0.000 1.131 102 R CA 1.558 57.677 56.100 0.030 0.000 0.960 102 R CB -0.575 29.733 30.300 0.013 0.000 0.856 102 R HN 0.457 nan 8.270 nan 0.000 0.436 103 W N 1.321 122.611 121.300 -0.016 0.000 2.355 103 W HA -0.079 4.582 4.660 0.000 0.000 0.309 103 W C 2.108 178.676 176.519 0.082 0.000 1.206 103 W CA 1.734 59.136 57.345 0.095 0.000 1.284 103 W CB -0.731 28.892 29.460 0.273 0.000 1.145 103 W HN 0.072 nan 8.180 nan 0.000 0.502 104 G N -0.573 108.218 108.800 -0.014 0.000 2.422 104 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 104 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 104 G C 1.420 176.220 174.900 -0.166 0.000 1.146 104 G CA 1.643 46.613 45.100 -0.216 0.000 0.769 104 G HN 0.304 nan 8.290 nan 0.000 0.547 105 T N 0.964 115.472 114.554 -0.077 0.000 2.746 105 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 105 T C 2.131 176.788 174.700 -0.070 0.000 1.039 105 T CA 1.257 63.320 62.100 -0.061 0.000 1.142 105 T CB -0.367 68.481 68.868 -0.033 0.000 0.866 105 T HN 0.428 nan 8.240 nan 0.000 0.444 106 N N 0.429 119.088 118.700 -0.069 0.000 2.443 106 N HA -0.056 4.684 4.740 -0.001 0.000 0.184 106 N C 1.217 176.653 175.510 -0.123 0.000 1.037 106 N CA 0.518 53.529 53.050 -0.064 0.000 0.896 106 N CB 0.128 38.611 38.487 -0.007 0.000 0.959 106 N HN 0.164 nan 8.380 nan 0.000 0.442 107 K N 0.003 120.269 120.400 -0.223 0.000 2.397 107 K HA 0.127 4.447 4.320 -0.001 0.000 0.202 107 K C 0.741 177.259 176.600 -0.136 0.000 1.022 107 K CA -0.005 56.143 56.287 -0.231 0.000 1.141 107 K CB 0.803 33.032 32.500 -0.453 0.000 0.857 107 K HN 0.191 nan 8.250 nan 0.000 0.514 108 G N 1.709 110.450 108.800 -0.099 0.000 2.160 108 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.251 108 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.251 108 G C 0.281 175.148 174.900 -0.056 0.000 1.008 108 G CA 0.110 45.175 45.100 -0.058 0.000 0.724 108 G HN 0.328 nan 8.290 nan 0.000 0.514 109 C N -0.274 118.977 119.300 -0.083 0.000 2.527 109 C HA 0.500 4.960 4.460 -0.001 0.000 0.396 109 C C 1.840 176.806 174.990 -0.041 0.000 1.289 109 C CA -0.374 58.606 59.018 -0.063 0.000 2.047 109 C CB 0.821 28.514 27.740 -0.078 0.000 2.568 109 C HN 0.599 nan 8.230 nan 0.000 0.573 110 R N 0.504 120.989 120.500 -0.025 0.000 2.290 110 R HA 0.128 4.468 4.340 -0.001 0.000 0.197 110 R C 0.083 176.371 176.300 -0.020 0.000 0.913 110 R CA 0.514 56.602 56.100 -0.020 0.000 1.040 110 R CB 0.365 30.659 30.300 -0.010 0.000 0.992 110 R HN 0.752 nan 8.270 nan 0.000 0.500 111 E N 0.580 120.773 120.200 -0.012 0.000 2.293 111 E HA 0.326 4.676 4.350 -0.001 0.000 0.270 111 E C -1.456 175.152 176.600 0.013 0.000 0.879 111 E CA -0.590 55.807 56.400 -0.003 0.000 0.756 111 E CB 2.738 32.448 29.700 0.016 0.000 1.208 111 E HN -0.094 nan 8.360 nan 0.000 0.428 112 M N 2.355 121.961 119.600 0.010 0.000 2.364 112 M HA 0.723 5.203 4.480 -0.001 0.000 0.334 112 M C -1.545 174.834 176.300 0.132 0.000 1.107 112 M CA -0.357 54.980 55.300 0.061 0.000 0.988 112 M CB 1.246 33.863 32.600 0.029 0.000 1.673 112 M HN 0.676 nan 8.290 nan 0.000 0.441 113 A N 2.856 125.709 122.820 0.055 0.000 2.479 113 A HA 0.935 5.255 4.320 -0.001 0.000 0.296 113 A C -1.190 175.953 177.584 -0.734 0.000 1.121 113 A CA -0.585 51.396 52.037 -0.094 0.000 0.743 113 A CB 2.118 21.142 19.000 0.040 0.000 1.323 113 A HN 0.785 nan 8.150 nan 0.000 0.415 114 S N -1.064 114.184 115.700 -0.753 0.000 2.643 114 S HA 0.687 5.157 4.470 -0.001 0.000 0.270 114 S C -2.190 172.185 174.600 -0.375 0.000 1.166 114 S CA 0.098 57.765 58.200 -0.889 0.000 0.815 114 S CB 1.624 64.527 63.200 -0.495 0.000 1.139 114 S HN 1.354 nan 8.310 nan 0.000 0.472 115 D N -0.469 119.866 120.400 -0.108 0.000 2.583 115 D HA 0.742 5.382 4.640 -0.001 0.000 0.248 115 D C -0.684 175.577 176.300 -0.065 0.000 1.209 115 D CA -0.369 53.621 54.000 -0.017 0.000 0.848 115 D CB 1.729 42.657 40.800 0.213 0.000 1.431 115 D HN 0.508 nan 8.370 nan 0.000 0.436 116 T N -0.811 113.697 114.554 -0.076 0.000 2.762 116 T HA 0.525 4.874 4.350 -0.001 0.000 0.301 116 T C -1.163 173.543 174.700 0.009 0.000 1.299 116 T CA -0.641 61.441 62.100 -0.030 0.000 1.005 116 T CB 1.269 70.078 68.868 -0.097 0.000 1.377 116 T HN 0.439 nan 8.240 nan 0.000 0.504 117 S N 1.433 117.151 115.700 0.032 0.000 2.576 117 S HA 0.342 4.812 4.470 -0.001 0.000 0.276 117 S C -1.645 172.966 174.600 0.018 0.000 1.339 117 S CA -1.258 56.964 58.200 0.037 0.000 1.039 117 S CB 0.899 64.128 63.200 0.049 0.000 0.902 117 S HN 0.501 nan 8.310 nan 0.000 0.516 118 P HA -0.050 nan 4.420 nan 0.000 0.226 118 P C 0.968 178.277 177.300 0.014 0.000 1.153 118 P CA 0.612 63.720 63.100 0.013 0.000 0.777 118 P CB 0.099 31.808 31.700 0.016 0.000 0.794 119 E N -1.333 118.878 120.200 0.020 0.000 2.250 119 E HA -0.040 4.310 4.350 -0.001 0.000 0.192 119 E C 0.675 177.288 176.600 0.020 0.000 0.986 119 E CA 0.344 56.757 56.400 0.020 0.000 0.849 119 E CB -1.109 28.605 29.700 0.024 0.000 0.797 119 E HN 0.128 nan 8.360 nan 0.000 0.482 120 N N 2.334 121.048 118.700 0.023 0.000 2.819 120 N HA 0.025 4.765 4.740 -0.001 0.000 0.284 120 N C 0.176 175.696 175.510 0.016 0.000 1.196 120 N CA 0.175 53.239 53.050 0.024 0.000 1.114 120 N CB 0.260 38.767 38.487 0.033 0.000 1.437 120 N HN -0.034 nan 8.380 nan 0.000 0.518 121 T N 2.455 117.017 114.554 0.014 0.000 2.746 121 T HA -0.066 4.284 4.350 -0.001 0.000 0.267 121 T C 1.964 176.672 174.700 0.013 0.000 1.039 121 T CA 0.906 63.013 62.100 0.012 0.000 1.142 121 T CB 0.068 68.942 68.868 0.010 0.000 0.866 121 T HN 0.454 nan 8.240 nan 0.000 0.444 122 I N 1.741 122.317 120.570 0.010 0.000 2.163 122 I HA -0.222 3.948 4.170 -0.001 0.000 0.243 122 I C 2.832 178.959 176.117 0.016 0.000 1.085 122 I CA 1.543 62.846 61.300 0.005 0.000 1.347 122 I CB -0.461 37.534 38.000 -0.009 0.000 1.044 122 I HN 0.333 nan 8.210 nan 0.000 0.408 123 S N 0.400 116.117 115.700 0.030 0.000 2.382 123 S HA -0.270 4.200 4.470 -0.001 0.000 0.228 123 S C 1.917 176.614 174.600 0.161 0.000 1.027 123 S CA 1.194 59.441 58.200 0.079 0.000 0.991 123 S CB -0.569 62.680 63.200 0.082 0.000 0.823 123 S HN 0.500 nan 8.310 nan 0.000 0.469 124 Q N 1.273 121.113 119.800 0.067 0.000 2.050 124 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 124 Q C 2.395 178.438 176.000 0.073 0.000 0.980 124 Q CA 1.564 57.392 55.803 0.042 0.000 0.840 124 Q CB -0.193 28.548 28.738 0.004 0.000 0.898 124 Q HN 0.563 nan 8.270 nan 0.000 0.424 125 K N 0.224 120.654 120.400 0.050 0.000 2.063 125 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 125 K C 2.172 178.800 176.600 0.048 0.000 1.048 125 K CA 1.260 57.571 56.287 0.041 0.000 0.928 125 K CB -0.542 31.970 32.500 0.019 0.000 0.713 125 K HN 0.109 nan 8.250 nan 0.000 0.442 126 V N 1.363 121.300 119.914 0.039 0.000 2.255 126 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 126 V C 2.132 178.222 176.094 -0.007 0.000 1.051 126 V CA 1.978 64.272 62.300 -0.011 0.000 1.018 126 V CB -0.763 31.015 31.823 -0.074 0.000 0.641 126 V HN 0.303 nan 8.190 nan 0.000 0.445 127 H N -0.582 118.468 119.070 -0.033 0.000 2.352 127 H HA -0.201 4.354 4.556 -0.001 0.000 0.299 127 H C 2.368 177.803 175.328 0.178 0.000 1.097 127 H CA 2.060 58.108 56.048 0.001 0.000 1.311 127 H CB -0.223 29.401 29.762 -0.230 0.000 1.377 127 H HN 0.373 nan 8.280 nan 0.000 0.504 128 Q N 0.180 120.106 119.800 0.211 0.000 2.014 128 Q HA -0.181 4.158 4.340 -0.001 0.000 0.207 128 Q C 2.515 178.579 176.000 0.108 0.000 0.993 128 Q CA 1.911 57.799 55.803 0.142 0.000 0.850 128 Q CB -0.411 28.379 28.738 0.086 0.000 0.916 128 Q HN 0.538 nan 8.270 nan 0.000 0.417 129 A N -0.180 122.686 122.820 0.078 0.000 1.940 129 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 129 A C 1.726 179.336 177.584 0.043 0.000 1.176 129 A CA 1.341 53.404 52.037 0.043 0.000 0.631 129 A CB -0.597 18.415 19.000 0.021 0.000 0.814 129 A HN 0.424 nan 8.150 nan 0.000 0.446 130 L N -1.325 119.947 121.223 0.083 0.000 2.627 130 L HA 0.261 4.600 4.340 -0.001 0.000 0.232 130 L C 1.501 178.378 176.870 0.012 0.000 1.150 130 L CA 0.445 55.324 54.840 0.065 0.000 0.917 130 L CB -0.212 41.912 42.059 0.107 0.000 1.104 130 L HN 0.584 nan 8.230 nan 0.000 0.445 131 G N -0.606 108.214 108.800 0.035 0.000 2.157 131 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.239 131 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.239 131 G C 0.099 174.949 174.900 -0.083 0.000 0.982 131 G CA -0.547 44.522 45.100 -0.053 0.000 0.650 131 G HN 0.163 nan 8.290 nan 0.000 0.527 132 F N 1.286 121.245 119.950 0.016 0.000 2.382 132 F HA 0.575 5.101 4.527 -0.001 0.000 0.331 132 F C 1.039 176.858 175.800 0.031 0.000 1.121 132 F CA -0.024 57.997 58.000 0.035 0.000 1.183 132 F CB 0.763 39.823 39.000 0.100 0.000 1.207 132 F HN 0.072 nan 8.300 nan 0.000 0.555 133 E N 0.604 120.938 120.200 0.223 0.000 2.199 133 E HA 0.176 4.526 4.350 -0.001 0.000 0.269 133 E C -1.023 175.646 176.600 0.116 0.000 0.899 133 E CA -0.962 55.516 56.400 0.130 0.000 0.772 133 E CB 1.852 31.597 29.700 0.075 0.000 1.155 133 E HN 0.515 nan 8.360 nan 0.000 0.408 134 E N 1.677 121.921 120.200 0.073 0.000 2.415 134 E HA -0.036 4.314 4.350 -0.001 0.000 0.263 134 E C 0.271 176.899 176.600 0.048 0.000 0.995 134 E CA 0.408 56.833 56.400 0.043 0.000 0.915 134 E CB 0.668 30.383 29.700 0.025 0.000 0.951 134 E HN 0.682 nan 8.360 nan 0.000 0.449 135 T N 1.112 115.694 114.554 0.047 0.000 3.234 135 T HA 0.093 4.442 4.350 -0.001 0.000 0.235 135 T C 0.202 174.932 174.700 0.050 0.000 0.971 135 T CA -0.027 62.105 62.100 0.054 0.000 1.292 135 T CB -0.037 68.871 68.868 0.066 0.000 0.994 135 T HN 0.636 nan 8.240 nan 0.000 0.412 136 E N 0.167 120.399 120.200 0.052 0.000 2.413 136 E HA 0.614 4.963 4.350 -0.001 0.000 0.277 136 E C -1.538 175.087 176.600 0.041 0.000 0.958 136 E CA -1.277 55.151 56.400 0.046 0.000 0.779 136 E CB 1.978 31.712 29.700 0.057 0.000 1.278 136 E HN 0.198 nan 8.360 nan 0.000 0.456 137 R N 0.726 121.242 120.500 0.028 0.000 2.445 137 R HA 0.616 4.956 4.340 -0.001 0.000 0.308 137 R C -0.434 175.867 176.300 0.002 0.000 0.961 137 R CA -0.869 55.245 56.100 0.023 0.000 0.862 137 R CB 2.016 32.327 30.300 0.018 0.000 1.144 137 R HN 0.525 nan 8.270 nan 0.000 0.447 138 V N -0.292 119.615 119.914 -0.013 0.000 3.130 138 V HA 0.659 4.778 4.120 -0.001 0.000 0.310 138 V C -0.469 175.560 176.094 -0.108 0.000 1.158 138 V CA -1.152 61.088 62.300 -0.101 0.000 1.029 138 V CB 2.136 33.810 31.823 -0.249 0.000 1.057 138 V HN 0.612 nan 8.190 nan 0.000 0.436 139 I N 1.816 122.283 120.570 -0.172 0.000 2.377 139 I HA 0.517 4.687 4.170 -0.001 0.000 0.293 139 I C -0.836 175.056 176.117 -0.375 0.000 0.987 139 I CA -0.172 61.005 61.300 -0.205 0.000 1.185 139 I CB 1.507 39.380 38.000 -0.212 0.000 1.341 139 I HN 0.510 nan 8.210 nan 0.000 0.455 140 F N 4.913 124.696 119.950 -0.278 0.000 2.397 140 F HA 0.501 5.028 4.527 -0.000 0.000 0.331 140 F C -0.304 175.224 175.800 -0.454 0.000 1.090 140 F CA -0.122 57.742 58.000 -0.225 0.000 1.065 140 F CB 1.030 39.969 39.000 -0.101 0.000 1.184 140 F HN 0.237 nan 8.300 nan 0.000 0.499 141 Y N 1.448 121.868 120.300 0.201 0.000 2.524 141 Y HA 0.633 5.182 4.550 -0.001 0.000 0.344 141 Y C -0.254 175.712 175.900 0.110 0.000 1.012 141 Y CA -1.183 56.985 58.100 0.113 0.000 1.068 141 Y CB 1.941 40.434 38.460 0.054 0.000 1.249 141 Y HN 0.379 nan 8.280 nan 0.000 0.468 142 R N 2.528 123.173 120.500 0.242 0.000 2.673 142 R HA 0.507 4.847 4.340 -0.001 0.000 0.281 142 R C -1.888 174.477 176.300 0.109 0.000 0.991 142 R CA -0.857 55.326 56.100 0.140 0.000 0.896 142 R CB 2.083 32.430 30.300 0.079 0.000 1.201 142 R HN 0.847 nan 8.270 nan 0.000 0.457 143 K N 3.635 124.079 120.400 0.074 0.000 2.471 143 K HA 0.373 4.693 4.320 -0.001 0.000 0.252 143 K C -0.938 175.679 176.600 0.029 0.000 0.938 143 K CA -0.692 55.622 56.287 0.046 0.000 0.796 143 K CB 1.515 34.036 32.500 0.034 0.000 1.161 143 K HN 0.550 nan 8.250 nan 0.000 0.425 144 R N 2.620 123.132 120.500 0.020 0.000 2.442 144 R HA 0.185 4.525 4.340 -0.001 0.000 0.291 144 R C -0.249 176.055 176.300 0.008 0.000 1.069 144 R CA -0.367 55.739 56.100 0.010 0.000 1.022 144 R CB 0.489 30.791 30.300 0.004 0.000 0.976 144 R HN 0.624 nan 8.270 nan 0.000 0.443 145 C N 0.000 119.303 119.300 0.006 0.000 2.653 145 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 145 C CA 0.000 59.020 59.018 0.004 0.000 1.963 145 C CB 0.000 27.743 27.740 0.005 0.000 2.134 145 C HN 0.000 nan 8.230 nan 0.000 0.568