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 2p2c_1_R DATA FIRST_RESID 9 DATA SEQUENCE HHGSDLGKKL LEAARAGQDD EVRILMANGA DVNATDWLGH TPLHLAAKTG DATA SEQUENCE HLEIVEVLLK YGADVNAWDN YGATPLHLAA DNGHLEIVEV LLKHGADVNA DATA SEQUENCE KDYEGFTPLH LAAYDGHLEI VEVLLKYGAD VNAQDKFGKT AFDISIDNGN DATA SEQUENCE EDLAEIL 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.375 175.328 0.079 0.000 0.993 9 H CA 0.000 56.083 56.048 0.058 0.000 1.023 9 H CB 0.000 29.782 29.762 0.034 0.000 1.292 10 H N 3.532 122.665 119.070 0.106 0.000 3.269 10 H HA 0.134 4.689 4.556 -0.000 0.000 0.285 10 H C 0.990 176.323 175.328 0.007 0.000 1.108 10 H CA 0.615 56.687 56.048 0.040 0.000 1.219 10 H CB -0.392 29.392 29.762 0.037 0.000 1.295 10 H HN 0.817 nan 8.280 nan 0.000 0.673 11 G N 0.594 109.300 108.800 -0.157 0.000 3.455 11 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.250 11 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.250 11 G C -0.044 174.700 174.900 -0.260 0.000 1.071 11 G CA -0.256 44.723 45.100 -0.202 0.000 1.812 11 G HN 0.380 nan 8.290 nan 0.000 0.643 12 S N 1.738 117.192 115.700 -0.410 0.000 3.805 12 S HA -0.149 4.321 4.470 -0.000 0.000 0.456 12 S C 1.590 176.087 174.600 -0.172 0.000 1.125 12 S CA 0.712 58.736 58.200 -0.294 0.000 0.905 12 S CB 0.335 63.342 63.200 -0.321 0.000 0.653 12 S HN 0.808 nan 8.310 nan 0.000 0.483 13 D N 2.322 122.647 120.400 -0.125 0.000 2.472 13 D HA -0.228 4.412 4.640 -0.000 0.000 0.210 13 D C 1.434 177.687 176.300 -0.079 0.000 0.997 13 D CA 0.631 54.575 54.000 -0.094 0.000 0.987 13 D CB -0.153 40.606 40.800 -0.068 0.000 0.856 13 D HN 0.392 nan 8.370 nan 0.000 0.477 14 L N 0.983 122.156 121.223 -0.084 0.000 2.042 14 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 14 L C 2.352 179.185 176.870 -0.062 0.000 1.076 14 L CA 1.734 56.532 54.840 -0.069 0.000 0.749 14 L CB -1.794 40.223 42.059 -0.070 0.000 0.893 14 L HN 0.158 nan 8.230 nan 0.000 0.432 15 G N -0.602 108.157 108.800 -0.069 0.000 3.353 15 G HA2 0.191 4.151 3.960 -0.000 0.000 0.247 15 G HA3 0.191 4.151 3.960 -0.000 0.000 0.247 15 G C 1.061 175.935 174.900 -0.044 0.000 1.025 15 G CA 0.119 45.189 45.100 -0.050 0.000 1.863 15 G HN 0.426 nan 8.290 nan 0.000 0.635 16 K N -1.063 119.313 120.400 -0.040 0.000 2.947 16 K HA 0.023 4.343 4.320 -0.000 0.000 0.213 16 K C 1.741 178.322 176.600 -0.032 0.000 2.404 16 K CA -0.304 55.965 56.287 -0.031 0.000 1.481 16 K CB -0.048 32.425 32.500 -0.046 0.000 2.676 16 K HN 0.078 nan 8.250 nan 0.000 0.516 17 K N 1.366 121.741 120.400 -0.041 0.000 2.286 17 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 17 K C 1.871 178.448 176.600 -0.040 0.000 1.045 17 K CA 1.300 57.563 56.287 -0.040 0.000 0.935 17 K CB 0.007 32.481 32.500 -0.043 0.000 0.737 17 K HN 0.035 nan 8.250 nan 0.000 0.460 18 L N 0.085 121.284 121.223 -0.040 0.000 2.200 18 L HA 0.019 4.359 4.340 -0.000 0.000 0.200 18 L C 1.402 178.252 176.870 -0.033 0.000 1.072 18 L CA 1.384 56.199 54.840 -0.042 0.000 0.787 18 L CB -0.290 41.740 42.059 -0.047 0.000 0.957 18 L HN -0.054 nan 8.230 nan 0.000 0.459 19 L N 0.263 121.475 121.223 -0.019 0.000 2.549 19 L HA -0.023 4.317 4.340 -0.000 0.000 0.229 19 L C 2.249 179.108 176.870 -0.018 0.000 1.158 19 L CA 0.975 55.811 54.840 -0.007 0.000 0.842 19 L CB -1.026 41.045 42.059 0.020 0.000 0.952 19 L HN 0.276 nan 8.230 nan 0.000 0.452 20 E N -0.366 119.819 120.200 -0.025 0.000 2.162 20 E HA 0.181 4.531 4.350 -0.000 0.000 0.193 20 E C 2.244 178.817 176.600 -0.044 0.000 0.953 20 E CA 1.006 57.389 56.400 -0.029 0.000 0.849 20 E CB -0.209 29.476 29.700 -0.025 0.000 0.810 20 E HN 0.313 nan 8.360 nan 0.000 0.470 21 A N 0.763 123.557 122.820 -0.043 0.000 2.235 21 A HA 0.230 4.550 4.320 -0.000 0.000 0.208 21 A C 2.001 179.546 177.584 -0.066 0.000 1.172 21 A CA 1.225 53.235 52.037 -0.046 0.000 0.786 21 A CB -0.165 18.813 19.000 -0.037 0.000 0.804 21 A HN 0.185 nan 8.150 nan 0.000 0.479 22 A N 0.077 122.850 122.820 -0.079 0.000 1.887 22 A HA 0.098 4.418 4.320 -0.000 0.000 0.210 22 A C 2.121 179.582 177.584 -0.205 0.000 1.221 22 A CA 1.015 52.988 52.037 -0.107 0.000 0.635 22 A CB -0.356 18.606 19.000 -0.064 0.000 0.881 22 A HN 0.462 nan 8.150 nan 0.000 0.456 23 R N -0.083 120.319 120.500 -0.162 0.000 2.148 23 R HA 0.013 4.353 4.340 -0.000 0.000 0.227 23 R C 2.036 178.193 176.300 -0.238 0.000 1.103 23 R CA 1.358 57.339 56.100 -0.199 0.000 0.983 23 R CB -0.298 29.939 30.300 -0.106 0.000 0.874 23 R HN 0.396 nan 8.270 nan 0.000 0.451 24 A N -0.058 122.668 122.820 -0.156 0.000 1.929 24 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 24 A C 1.600 179.136 177.584 -0.080 0.000 1.176 24 A CA 1.177 53.163 52.037 -0.086 0.000 0.628 24 A CB -0.434 18.542 19.000 -0.041 0.000 0.816 24 A HN 0.594 nan 8.150 nan 0.000 0.444 25 G N -1.456 107.242 108.800 -0.170 0.000 2.131 25 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.201 25 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.201 25 G C 0.026 174.995 174.900 0.114 0.000 1.000 25 G CA 0.209 45.331 45.100 0.037 0.000 0.680 25 G HN 0.520 nan 8.290 nan 0.000 0.514 26 Q N 0.894 120.710 119.800 0.026 0.000 3.254 26 Q HA 0.241 4.581 4.340 -0.000 0.000 0.315 26 Q C 1.627 177.637 176.000 0.016 0.000 1.405 26 Q CA 0.288 56.105 55.803 0.023 0.000 0.966 26 Q CB 0.023 28.762 28.738 0.001 0.000 1.706 26 Q HN 0.717 nan 8.270 nan 0.000 0.525 27 D N 0.034 120.457 120.400 0.038 0.000 2.191 27 D HA -0.297 4.343 4.640 -0.000 0.000 0.190 27 D C 1.017 177.322 176.300 0.007 0.000 1.007 27 D CA 1.700 55.716 54.000 0.026 0.000 0.865 27 D CB -0.052 40.770 40.800 0.037 0.000 0.929 27 D HN 0.273 nan 8.370 nan 0.000 0.447 28 D N -0.501 119.904 120.400 0.009 0.000 2.182 28 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 28 D C 1.780 178.074 176.300 -0.009 0.000 0.986 28 D CA 1.155 55.156 54.000 0.002 0.000 0.847 28 D CB -0.124 40.679 40.800 0.004 0.000 0.942 28 D HN 0.288 nan 8.370 nan 0.000 0.467 29 E N -0.896 119.296 120.200 -0.013 0.000 2.385 29 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 29 E C 1.704 178.280 176.600 -0.040 0.000 1.013 29 E CA 0.187 56.573 56.400 -0.024 0.000 0.866 29 E CB 0.248 29.936 29.700 -0.020 0.000 0.832 29 E HN 0.095 nan 8.360 nan 0.000 0.500 30 V N 0.485 120.375 119.914 -0.039 0.000 2.488 30 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 30 V C 2.187 178.223 176.094 -0.097 0.000 1.046 30 V CA 1.585 63.848 62.300 -0.062 0.000 1.053 30 V CB -0.399 31.398 31.823 -0.043 0.000 0.679 30 V HN 0.183 nan 8.190 nan 0.000 0.458 31 R N 0.139 120.599 120.500 -0.066 0.000 2.070 31 R HA -0.085 4.255 4.340 -0.000 0.000 0.233 31 R C 2.307 178.548 176.300 -0.099 0.000 1.137 31 R CA 1.820 57.876 56.100 -0.073 0.000 0.945 31 R CB -0.527 29.767 30.300 -0.010 0.000 0.845 31 R HN 0.385 nan 8.270 nan 0.000 0.430 32 I N 1.147 121.680 120.570 -0.060 0.000 2.091 32 I HA -0.357 3.813 4.170 -0.000 0.000 0.239 32 I C 2.393 178.463 176.117 -0.079 0.000 1.061 32 I CA 1.577 62.847 61.300 -0.051 0.000 1.317 32 I CB -0.408 37.573 38.000 -0.032 0.000 1.031 32 I HN 0.149 nan 8.210 nan 0.000 0.401 33 L N -0.644 120.525 121.223 -0.089 0.000 2.043 33 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 33 L C 2.668 179.443 176.870 -0.157 0.000 1.075 33 L CA 1.178 55.958 54.840 -0.100 0.000 0.752 33 L CB -0.466 41.539 42.059 -0.090 0.000 0.891 33 L HN 0.328 nan 8.230 nan 0.000 0.432 34 M N -0.630 118.809 119.600 -0.269 0.000 2.117 34 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 34 M C 2.580 178.644 176.300 -0.394 0.000 1.065 34 M CA 1.973 56.957 55.300 -0.527 0.000 1.114 34 M CB -1.519 30.434 32.600 -1.078 0.000 1.361 34 M HN 0.284 nan 8.290 nan 0.000 0.408 35 A N 0.331 123.024 122.820 -0.211 0.000 1.908 35 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 35 A C 1.938 179.525 177.584 0.006 0.000 1.181 35 A CA 1.783 53.812 52.037 -0.014 0.000 0.627 35 A CB -1.053 17.954 19.000 0.013 0.000 0.818 35 A HN 0.672 nan 8.150 nan 0.000 0.445 36 N N -0.496 118.186 118.700 -0.030 0.000 2.575 36 N HA 0.122 4.862 4.740 -0.000 0.000 0.192 36 N C 0.773 176.281 175.510 -0.004 0.000 1.200 36 N CA 0.547 53.591 53.050 -0.011 0.000 0.897 36 N CB -0.042 38.433 38.487 -0.021 0.000 0.990 36 N HN 0.664 nan 8.380 nan 0.000 0.449 37 G N 0.929 109.726 108.800 -0.004 0.000 2.212 37 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.255 37 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.255 37 G C 0.126 175.020 174.900 -0.009 0.000 1.062 37 G CA 0.071 45.182 45.100 0.019 0.000 0.815 37 G HN 0.476 nan 8.290 nan 0.000 0.497 38 A N 0.056 122.846 122.820 -0.051 0.000 2.477 38 A HA 0.475 4.795 4.320 -0.000 0.000 0.246 38 A C 0.756 178.322 177.584 -0.030 0.000 1.078 38 A CA 0.372 52.377 52.037 -0.054 0.000 0.770 38 A CB 0.408 19.359 19.000 -0.081 0.000 1.011 38 A HN 0.537 nan 8.150 nan 0.000 0.494 39 D N 2.859 123.247 120.400 -0.020 0.000 2.359 39 D HA -0.036 4.603 4.640 -0.000 0.000 0.273 39 D C 0.726 177.032 176.300 0.009 0.000 1.362 39 D CA 0.262 54.264 54.000 0.003 0.000 1.010 39 D CB 0.645 41.444 40.800 -0.000 0.000 1.090 39 D HN 0.232 nan 8.370 nan 0.000 0.521 40 V N 4.406 124.335 119.914 0.025 0.000 3.488 40 V HA -0.053 4.067 4.120 -0.000 0.000 0.286 40 V C 0.587 176.710 176.094 0.048 0.000 1.206 40 V CA 0.931 63.250 62.300 0.032 0.000 1.238 40 V CB -1.275 30.587 31.823 0.065 0.000 1.004 40 V HN 0.502 nan 8.190 nan 0.000 0.445 41 N N 0.187 118.915 118.700 0.047 0.000 2.466 41 N HA 0.409 5.149 4.740 -0.000 0.000 0.272 41 N C 0.193 175.739 175.510 0.060 0.000 1.455 41 N CA 0.104 53.193 53.050 0.064 0.000 0.875 41 N CB 0.808 39.335 38.487 0.068 0.000 1.372 41 N HN 0.477 nan 8.380 nan 0.000 0.492 42 A N 0.749 123.596 122.820 0.045 0.000 2.366 42 A HA 0.520 4.840 4.320 -0.000 0.000 0.249 42 A C 0.597 178.214 177.584 0.055 0.000 1.084 42 A CA 0.212 52.271 52.037 0.036 0.000 0.794 42 A CB 0.331 19.340 19.000 0.014 0.000 1.034 42 A HN 0.223 nan 8.150 nan 0.000 0.491 43 T N -0.900 113.682 114.554 0.047 0.000 2.906 43 T HA 0.655 5.004 4.350 -0.000 0.000 0.295 43 T C -0.933 173.802 174.700 0.059 0.000 1.075 43 T CA -0.871 61.257 62.100 0.045 0.000 1.005 43 T CB 1.466 70.346 68.868 0.020 0.000 1.136 43 T HN 0.493 nan 8.240 nan 0.000 0.498 44 D N -0.067 120.371 120.400 0.063 0.000 2.529 44 D HA 0.306 4.946 4.640 -0.000 0.000 0.273 44 D C 0.855 177.241 176.300 0.143 0.000 1.197 44 D CA -0.853 53.242 54.000 0.158 0.000 1.070 44 D CB 0.287 41.203 40.800 0.194 0.000 1.134 44 D HN 0.915 nan 8.370 nan 0.000 0.590 45 W N -0.203 121.072 121.300 -0.040 0.000 2.721 45 W HA 0.089 4.749 4.660 -0.000 0.000 0.245 45 W C 0.171 176.627 176.519 -0.105 0.000 1.276 45 W CA 0.275 57.586 57.345 -0.056 0.000 1.342 45 W CB -0.151 29.286 29.460 -0.039 0.000 1.135 45 W HN 0.094 nan 8.180 nan 0.000 0.654 46 L N 1.033 121.907 121.223 -0.583 0.000 2.638 46 L HA 0.421 4.760 4.340 -0.000 0.000 0.232 46 L C 1.917 178.385 176.870 -0.669 0.000 1.099 46 L CA 0.688 55.031 54.840 -0.828 0.000 0.883 46 L CB -0.216 41.254 42.059 -0.983 0.000 1.136 46 L HN 0.360 nan 8.230 nan 0.000 0.492 47 G N -0.655 107.897 108.800 -0.414 0.000 2.232 47 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.226 47 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.226 47 G C 0.158 174.840 174.900 -0.363 0.000 0.996 47 G CA -0.196 44.682 45.100 -0.370 0.000 0.626 47 G HN 0.450 nan 8.290 nan 0.000 0.509 48 H N 1.764 120.629 119.070 -0.342 0.000 2.929 48 H HA 0.453 5.009 4.556 -0.000 0.000 0.358 48 H C 1.215 176.513 175.328 -0.049 0.000 1.111 48 H CA 1.575 57.433 56.048 -0.316 0.000 1.409 48 H CB 0.686 30.312 29.762 -0.225 0.000 1.373 48 H HN 0.480 nan 8.280 nan 0.000 0.610 49 T N -0.536 114.197 114.554 0.298 0.000 2.930 49 T HA 0.240 4.590 4.350 -0.000 0.000 0.290 49 T C -2.021 172.792 174.700 0.187 0.000 1.052 49 T CA -2.302 59.946 62.100 0.246 0.000 1.017 49 T CB 1.914 70.958 68.868 0.293 0.000 1.137 49 T HN 0.230 nan 8.240 nan 0.000 0.511 50 P HA -0.132 nan 4.420 nan 0.000 0.215 50 P C 1.725 179.056 177.300 0.052 0.000 1.163 50 P CA 0.578 63.709 63.100 0.051 0.000 0.894 50 P CB -0.051 31.662 31.700 0.021 0.000 0.791 51 L N -1.374 119.875 121.223 0.042 0.000 2.042 51 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 51 L C 2.218 179.098 176.870 0.017 0.000 1.076 51 L CA 2.017 56.856 54.840 -0.002 0.000 0.749 51 L CB -1.487 40.539 42.059 -0.055 0.000 0.893 51 L HN 0.035 nan 8.230 nan 0.000 0.432 52 H N -0.947 118.156 119.070 0.056 0.000 2.251 52 H HA -0.199 4.357 4.556 -0.000 0.000 0.294 52 H C 2.222 177.581 175.328 0.052 0.000 1.078 52 H CA 2.507 58.610 56.048 0.091 0.000 1.246 52 H CB -0.263 29.601 29.762 0.170 0.000 1.358 52 H HN 0.284 nan 8.280 nan 0.000 0.488 53 L N -0.232 121.085 121.223 0.157 0.000 2.043 53 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 53 L C 2.797 179.664 176.870 -0.006 0.000 1.075 53 L CA 1.068 55.910 54.840 0.003 0.000 0.752 53 L CB -0.694 41.342 42.059 -0.039 0.000 0.891 53 L HN 0.388 nan 8.230 nan 0.000 0.432 54 A N -0.046 122.779 122.820 0.008 0.000 1.898 54 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 54 A C 2.562 180.202 177.584 0.093 0.000 1.181 54 A CA 1.608 53.656 52.037 0.019 0.000 0.620 54 A CB -0.614 18.399 19.000 0.022 0.000 0.819 54 A HN 0.398 nan 8.150 nan 0.000 0.442 55 A N 0.181 123.046 122.820 0.074 0.000 1.858 55 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 55 A C 2.161 179.812 177.584 0.111 0.000 1.190 55 A CA 2.099 54.186 52.037 0.082 0.000 0.617 55 A CB -0.550 18.470 19.000 0.033 0.000 0.827 55 A HN 0.575 nan 8.150 nan 0.000 0.443 56 K N -0.360 120.096 120.400 0.093 0.000 2.032 56 K HA -0.175 4.144 4.320 -0.000 0.000 0.209 56 K C 1.979 178.635 176.600 0.094 0.000 1.048 56 K CA 2.201 58.522 56.287 0.056 0.000 0.927 56 K CB -0.441 32.083 32.500 0.040 0.000 0.712 56 K HN 0.586 nan 8.250 nan 0.000 0.441 57 T N -3.095 111.546 114.554 0.144 0.000 3.055 57 T HA 0.135 4.485 4.350 -0.000 0.000 0.265 57 T C 1.155 176.123 174.700 0.447 0.000 1.111 57 T CA 0.562 62.808 62.100 0.243 0.000 1.118 57 T CB -0.046 68.900 68.868 0.131 0.000 0.909 57 T HN 0.458 nan 8.240 nan 0.000 0.501 58 G N 1.359 110.447 108.800 0.481 0.000 2.255 58 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.239 58 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.239 58 G C -0.454 174.499 174.900 0.088 0.000 1.083 58 G CA -0.272 45.002 45.100 0.291 0.000 0.826 58 G HN 0.698 nan 8.290 nan 0.000 0.493 59 H N -0.193 118.883 119.070 0.011 0.000 2.482 59 H HA 0.414 4.970 4.556 -0.000 0.000 0.231 59 H C 1.567 176.885 175.328 -0.017 0.000 1.612 59 H CA -0.302 55.736 56.048 -0.017 0.000 1.279 59 H CB 0.765 30.524 29.762 -0.006 0.000 1.562 59 H HN 0.279 nan 8.280 nan 0.000 0.553 60 L N 1.182 122.420 121.223 0.024 0.000 2.034 60 L HA -0.246 4.094 4.340 -0.000 0.000 0.217 60 L C 1.852 178.729 176.870 0.011 0.000 1.077 60 L CA 1.997 56.840 54.840 0.004 0.000 0.769 60 L CB -0.119 41.920 42.059 -0.033 0.000 0.890 60 L HN 0.550 nan 8.230 nan 0.000 0.435 61 E N -0.499 119.708 120.200 0.011 0.000 2.160 61 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 61 E C 2.166 178.787 176.600 0.035 0.000 0.991 61 E CA 1.872 58.283 56.400 0.018 0.000 0.810 61 E CB -0.236 29.473 29.700 0.014 0.000 0.742 61 E HN 0.683 nan 8.360 nan 0.000 0.466 62 I N 0.182 120.786 120.570 0.057 0.000 2.716 62 I HA -0.144 4.026 4.170 -0.000 0.000 0.259 62 I C 2.196 178.331 176.117 0.029 0.000 1.172 62 I CA 0.277 61.605 61.300 0.046 0.000 1.478 62 I CB 0.047 38.080 38.000 0.055 0.000 1.104 62 I HN -0.081 nan 8.210 nan 0.000 0.439 63 V N 0.847 120.777 119.914 0.026 0.000 2.515 63 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 63 V C 2.443 178.518 176.094 -0.033 0.000 1.058 63 V CA 1.596 63.892 62.300 -0.007 0.000 1.064 63 V CB -0.568 31.246 31.823 -0.014 0.000 0.675 63 V HN 0.400 nan 8.190 nan 0.000 0.461 64 E N 0.004 120.194 120.200 -0.016 0.000 2.016 64 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 64 E C 2.368 178.991 176.600 0.038 0.000 0.985 64 E CA 1.404 57.796 56.400 -0.013 0.000 0.802 64 E CB -0.612 29.093 29.700 0.009 0.000 0.762 64 E HN 0.446 nan 8.360 nan 0.000 0.448 65 V N 1.692 121.643 119.914 0.061 0.000 2.469 65 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 65 V C 2.217 178.405 176.094 0.157 0.000 1.064 65 V CA 1.284 63.654 62.300 0.117 0.000 1.066 65 V CB -0.370 31.508 31.823 0.092 0.000 0.667 65 V HN 0.187 nan 8.190 nan 0.000 0.461 66 L N -0.766 120.507 121.223 0.084 0.000 1.994 66 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 66 L C 2.519 179.458 176.870 0.116 0.000 1.071 66 L CA 2.044 56.934 54.840 0.084 0.000 0.745 66 L CB -0.499 41.577 42.059 0.029 0.000 0.892 66 L HN 0.307 nan 8.230 nan 0.000 0.431 67 L N -0.221 121.038 121.223 0.059 0.000 2.129 67 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 67 L C 2.517 179.468 176.870 0.134 0.000 1.087 67 L CA 1.051 55.932 54.840 0.068 0.000 0.757 67 L CB -0.411 41.613 42.059 -0.058 0.000 0.896 67 L HN 0.189 nan 8.230 nan 0.000 0.434 68 K N -0.468 120.015 120.400 0.137 0.000 2.283 68 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 68 K C 0.615 177.208 176.600 -0.011 0.000 1.048 68 K CA 1.080 57.416 56.287 0.081 0.000 0.948 68 K CB -0.059 32.496 32.500 0.092 0.000 0.742 68 K HN 0.201 nan 8.250 nan 0.000 0.458 69 Y N 0.058 120.377 120.300 0.031 0.000 2.897 69 Y HA 0.251 4.801 4.550 -0.000 0.000 0.372 69 Y C 0.990 176.906 175.900 0.026 0.000 1.034 69 Y CA -0.192 57.922 58.100 0.025 0.000 1.627 69 Y CB 0.353 38.824 38.460 0.019 0.000 1.474 69 Y HN 0.212 nan 8.280 nan 0.000 0.517 70 G N 0.339 109.191 108.800 0.087 0.000 2.233 70 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.270 70 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.270 70 G C 0.513 175.462 174.900 0.082 0.000 1.011 70 G CA 0.161 45.303 45.100 0.070 0.000 0.762 70 G HN 0.750 nan 8.290 nan 0.000 0.511 71 A N 0.037 122.915 122.820 0.097 0.000 2.524 71 A HA 0.437 4.757 4.320 -0.000 0.000 0.250 71 A C 0.647 178.258 177.584 0.044 0.000 1.078 71 A CA 0.626 52.706 52.037 0.071 0.000 0.761 71 A CB 0.323 19.361 19.000 0.062 0.000 1.012 71 A HN 0.594 nan 8.150 nan 0.000 0.500 72 D N 2.588 123.007 120.400 0.033 0.000 2.382 72 D HA 0.051 4.691 4.640 -0.000 0.000 0.259 72 D C 0.815 177.098 176.300 -0.028 0.000 1.224 72 D CA 0.254 54.260 54.000 0.010 0.000 0.894 72 D CB 1.078 41.889 40.800 0.018 0.000 1.127 72 D HN 0.200 nan 8.370 nan 0.000 0.487 73 V N 4.289 124.183 119.914 -0.033 0.000 3.306 73 V HA 0.029 4.149 4.120 -0.000 0.000 0.264 73 V C 0.414 176.439 176.094 -0.115 0.000 1.149 73 V CA 0.771 63.029 62.300 -0.069 0.000 1.143 73 V CB -0.401 31.407 31.823 -0.024 0.000 0.767 73 V HN 0.458 nan 8.190 nan 0.000 0.476 74 N N 1.451 120.080 118.700 -0.118 0.000 2.699 74 N HA 0.480 5.220 4.740 -0.000 0.000 0.317 74 N C -0.244 175.127 175.510 -0.231 0.000 1.661 74 N CA 0.489 53.432 53.050 -0.179 0.000 0.979 74 N CB 0.987 39.364 38.487 -0.184 0.000 1.329 74 N HN 0.520 nan 8.380 nan 0.000 0.497 75 A N 0.277 123.013 122.820 -0.141 0.000 2.281 75 A HA 0.827 5.147 4.320 -0.000 0.000 0.329 75 A C -0.865 176.876 177.584 0.262 0.000 1.122 75 A CA -0.480 51.571 52.037 0.024 0.000 0.850 75 A CB 1.047 20.139 19.000 0.152 0.000 1.207 75 A HN 0.331 nan 8.150 nan 0.000 0.495 76 W N 0.351 121.810 121.300 0.265 0.000 2.962 76 W HA 0.676 5.336 4.660 -0.000 0.000 0.341 76 W C -1.005 175.515 176.519 0.001 0.000 1.155 76 W CA -1.769 55.720 57.345 0.239 0.000 1.165 76 W CB -0.369 29.212 29.460 0.201 0.000 1.435 76 W HN 0.664 nan 8.180 nan 0.000 0.546 77 D N -0.413 119.967 120.400 -0.035 0.000 2.564 77 D HA 0.196 4.836 4.640 -0.000 0.000 0.273 77 D C 0.575 176.578 176.300 -0.494 0.000 1.192 77 D CA -0.793 52.939 54.000 -0.446 0.000 1.080 77 D CB 0.241 40.512 40.800 -0.882 0.000 1.160 77 D HN 0.509 nan 8.370 nan 0.000 0.607 78 N N -1.255 117.063 118.700 -0.637 0.000 2.443 78 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 78 N C 0.504 175.593 175.510 -0.701 0.000 1.037 78 N CA 0.660 53.326 53.050 -0.640 0.000 0.896 78 N CB 0.001 38.135 38.487 -0.588 0.000 0.959 78 N HN 0.300 nan 8.380 nan 0.000 0.442 79 Y N -0.318 119.601 120.300 -0.634 0.000 2.478 79 Y HA 0.238 4.788 4.550 -0.000 0.000 0.261 79 Y C 1.768 177.333 175.900 -0.559 0.000 1.127 79 Y CA -0.250 57.524 58.100 -0.543 0.000 1.288 79 Y CB 0.093 38.357 38.460 -0.325 0.000 1.084 79 Y HN 0.020 nan 8.280 nan 0.000 0.530 80 G N 0.108 108.681 108.800 -0.378 0.000 2.142 80 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.225 80 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.225 80 G C 0.288 175.415 174.900 0.379 0.000 1.015 80 G CA 0.048 45.251 45.100 0.172 0.000 0.716 80 G HN 0.600 nan 8.290 nan 0.000 0.508 81 A N -0.453 122.517 122.820 0.250 0.000 2.252 81 A HA 0.990 5.310 4.320 -0.000 0.000 0.305 81 A C 0.683 178.655 177.584 0.646 0.000 1.097 81 A CA 0.662 52.922 52.037 0.371 0.000 0.849 81 A CB 0.960 20.063 19.000 0.171 0.000 1.142 81 A HN 1.786 nan 8.150 nan 0.000 0.499 82 T N -2.048 112.967 114.554 0.768 0.000 2.908 82 T HA 0.610 4.960 4.350 -0.000 0.000 0.290 82 T C -2.218 172.580 174.700 0.163 0.000 1.034 82 T CA -1.716 60.581 62.100 0.327 0.000 1.010 82 T CB 1.833 70.674 68.868 -0.044 0.000 1.068 82 T HN 0.346 nan 8.240 nan 0.000 0.481 83 P HA -0.138 nan 4.420 nan 0.000 0.218 83 P C 1.540 178.822 177.300 -0.031 0.000 1.146 83 P CA 0.570 63.590 63.100 -0.134 0.000 0.813 83 P CB 0.101 31.624 31.700 -0.295 0.000 0.778 84 L N -0.611 120.568 121.223 -0.074 0.000 2.044 84 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 84 L C 2.607 179.485 176.870 0.014 0.000 1.075 84 L CA 1.818 56.613 54.840 -0.075 0.000 0.747 84 L CB -1.535 40.432 42.059 -0.153 0.000 0.903 84 L HN -0.059 nan 8.230 nan 0.000 0.435 85 H N -0.653 118.444 119.070 0.045 0.000 2.265 85 H HA -0.233 4.323 4.556 -0.000 0.000 0.293 85 H C 2.186 177.551 175.328 0.063 0.000 1.089 85 H CA 2.273 58.365 56.048 0.073 0.000 1.244 85 H CB -0.232 29.598 29.762 0.113 0.000 1.355 85 H HN 0.313 nan 8.280 nan 0.000 0.485 86 L N -0.164 121.195 121.223 0.227 0.000 2.046 86 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 86 L C 2.912 179.797 176.870 0.025 0.000 1.077 86 L CA 0.750 55.668 54.840 0.129 0.000 0.747 86 L CB -0.590 41.574 42.059 0.175 0.000 0.896 86 L HN 0.351 nan 8.230 nan 0.000 0.432 87 A N 0.372 123.204 122.820 0.020 0.000 1.877 87 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 87 A C 2.558 180.103 177.584 -0.065 0.000 1.186 87 A CA 1.892 53.906 52.037 -0.040 0.000 0.620 87 A CB -0.691 18.305 19.000 -0.006 0.000 0.822 87 A HN 0.395 nan 8.150 nan 0.000 0.443 88 A N -0.253 122.572 122.820 0.008 0.000 1.873 88 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 88 A C 1.859 179.504 177.584 0.101 0.000 1.186 88 A CA 2.029 54.094 52.037 0.047 0.000 0.616 88 A CB -0.703 18.346 19.000 0.081 0.000 0.823 88 A HN 0.503 nan 8.150 nan 0.000 0.442 89 D N 0.294 120.749 120.400 0.092 0.000 2.158 89 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 89 D C 1.044 177.387 176.300 0.073 0.000 0.995 89 D CA 1.356 55.411 54.000 0.092 0.000 0.846 89 D CB -0.188 40.646 40.800 0.058 0.000 0.941 89 D HN 0.403 nan 8.370 nan 0.000 0.456 90 N N -0.504 118.163 118.700 -0.055 0.000 2.276 90 N HA 0.171 4.911 4.740 -0.000 0.000 0.212 90 N C 0.475 175.851 175.510 -0.225 0.000 1.127 90 N CA 0.658 53.609 53.050 -0.164 0.000 0.834 90 N CB 0.765 39.026 38.487 -0.377 0.000 1.014 90 N HN 0.232 nan 8.380 nan 0.000 0.491 91 G N 1.829 110.572 108.800 -0.095 0.000 2.372 91 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.297 91 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.297 91 G C -0.673 174.228 174.900 0.001 0.000 1.005 91 G CA 0.160 44.970 45.100 -0.483 0.000 1.173 91 G HN 0.485 nan 8.290 nan 0.000 0.511 92 H N 0.113 119.100 119.070 -0.138 0.000 2.340 92 H HA 0.300 4.855 4.556 -0.000 0.000 0.233 92 H C 1.456 176.731 175.328 -0.089 0.000 1.435 92 H CA -0.650 55.343 56.048 -0.092 0.000 1.389 92 H CB 0.503 30.241 29.762 -0.039 0.000 1.491 92 H HN 0.295 nan 8.280 nan 0.000 0.518 93 L N 1.448 122.673 121.223 0.003 0.000 1.997 93 L HA -0.290 4.050 4.340 -0.000 0.000 0.227 93 L C 1.940 178.800 176.870 -0.015 0.000 1.087 93 L CA 2.078 56.904 54.840 -0.024 0.000 0.797 93 L CB -0.189 41.849 42.059 -0.036 0.000 0.902 93 L HN 0.503 nan 8.230 nan 0.000 0.441 94 E N -0.392 119.798 120.200 -0.016 0.000 2.086 94 E HA -0.307 4.043 4.350 -0.000 0.000 0.205 94 E C 2.199 178.786 176.600 -0.022 0.000 1.027 94 E CA 2.418 58.805 56.400 -0.021 0.000 0.830 94 E CB -0.481 29.201 29.700 -0.031 0.000 0.751 94 E HN 0.686 nan 8.360 nan 0.000 0.456 95 I N 0.782 121.350 120.570 -0.004 0.000 2.394 95 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 95 I C 2.449 178.540 176.117 -0.042 0.000 1.136 95 I CA 0.517 61.809 61.300 -0.014 0.000 1.425 95 I CB -0.206 37.815 38.000 0.035 0.000 1.079 95 I HN -0.048 nan 8.210 nan 0.000 0.425 96 V N 0.922 120.816 119.914 -0.034 0.000 2.392 96 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 96 V C 2.481 178.501 176.094 -0.123 0.000 1.059 96 V CA 2.261 64.519 62.300 -0.070 0.000 1.051 96 V CB -0.648 31.142 31.823 -0.053 0.000 0.658 96 V HN 0.507 nan 8.190 nan 0.000 0.455 97 E N 0.101 120.242 120.200 -0.098 0.000 2.016 97 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 97 E C 2.230 178.770 176.600 -0.099 0.000 0.985 97 E CA 1.464 57.794 56.400 -0.115 0.000 0.802 97 E CB -0.089 29.585 29.700 -0.043 0.000 0.762 97 E HN 0.306 nan 8.360 nan 0.000 0.448 98 V N 1.623 121.496 119.914 -0.068 0.000 2.250 98 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 98 V C 2.539 178.554 176.094 -0.132 0.000 1.060 98 V CA 1.944 64.197 62.300 -0.078 0.000 1.030 98 V CB -0.574 31.184 31.823 -0.107 0.000 0.643 98 V HN 0.393 nan 8.190 nan 0.000 0.445 99 L N -1.119 120.016 121.223 -0.148 0.000 2.127 99 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 99 L C 2.363 179.169 176.870 -0.106 0.000 1.089 99 L CA 1.367 56.117 54.840 -0.149 0.000 0.757 99 L CB -0.430 41.551 42.059 -0.130 0.000 0.899 99 L HN 0.343 nan 8.230 nan 0.000 0.434 100 L N -0.501 120.621 121.223 -0.169 0.000 2.072 100 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 100 L C 2.491 179.328 176.870 -0.055 0.000 1.079 100 L CA 1.165 55.840 54.840 -0.276 0.000 0.752 100 L CB -0.310 41.288 42.059 -0.767 0.000 0.906 100 L HN 0.180 nan 8.230 nan 0.000 0.436 101 K N -0.823 119.611 120.400 0.058 0.000 2.360 101 K HA -0.185 4.135 4.320 -0.000 0.000 0.201 101 K C 1.246 177.979 176.600 0.221 0.000 1.046 101 K CA 1.021 57.437 56.287 0.215 0.000 0.940 101 K CB -0.175 32.459 32.500 0.223 0.000 0.748 101 K HN 0.349 nan 8.250 nan 0.000 0.465 102 H N -0.823 118.248 119.070 0.002 0.000 2.517 102 H HA 0.172 4.728 4.556 -0.000 0.000 0.282 102 H C 0.634 175.957 175.328 -0.007 0.000 1.023 102 H CA 0.332 56.378 56.048 -0.004 0.000 1.169 102 H CB 0.697 30.447 29.762 -0.019 0.000 1.454 102 H HN 0.354 nan 8.280 nan 0.000 0.556 103 G N 0.161 109.023 108.800 0.103 0.000 2.203 103 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.231 103 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.231 103 G C 0.228 175.137 174.900 0.015 0.000 1.058 103 G CA -0.041 45.094 45.100 0.058 0.000 0.781 103 G HN 0.652 nan 8.290 nan 0.000 0.496 104 A N 0.002 122.815 122.820 -0.012 0.000 2.450 104 A HA 0.516 4.836 4.320 -0.000 0.000 0.255 104 A C 0.659 178.205 177.584 -0.064 0.000 1.096 104 A CA 0.110 52.106 52.037 -0.068 0.000 0.778 104 A CB 0.387 19.320 19.000 -0.111 0.000 1.031 104 A HN 0.296 nan 8.150 nan 0.000 0.494 105 D N 3.090 123.434 120.400 -0.093 0.000 2.598 105 D HA 0.046 4.686 4.640 -0.000 0.000 0.231 105 D C 1.433 177.683 176.300 -0.083 0.000 1.127 105 D CA 0.257 54.208 54.000 -0.082 0.000 1.126 105 D CB -0.031 40.700 40.800 -0.116 0.000 1.124 105 D HN 0.251 nan 8.370 nan 0.000 0.485 106 V N 2.622 122.511 119.914 -0.042 0.000 2.511 106 V HA -0.265 3.855 4.120 -0.000 0.000 0.257 106 V C 1.473 177.560 176.094 -0.012 0.000 1.088 106 V CA 1.458 63.742 62.300 -0.027 0.000 1.098 106 V CB -0.199 31.649 31.823 0.043 0.000 0.674 106 V HN 0.493 nan 8.190 nan 0.000 0.470 107 N N -0.172 118.524 118.700 -0.007 0.000 2.380 107 N HA 0.301 5.041 4.740 -0.000 0.000 0.255 107 N C 0.101 175.614 175.510 0.004 0.000 1.158 107 N CA 0.484 53.541 53.050 0.013 0.000 0.878 107 N CB 0.685 39.187 38.487 0.026 0.000 1.138 107 N HN 0.451 nan 8.380 nan 0.000 0.509 108 A N 0.983 123.779 122.820 -0.041 0.000 2.371 108 A HA 0.377 4.697 4.320 -0.000 0.000 0.257 108 A C 0.188 177.859 177.584 0.144 0.000 1.089 108 A CA -0.017 52.010 52.037 -0.018 0.000 0.794 108 A CB 0.554 19.465 19.000 -0.149 0.000 1.029 108 A HN 0.190 nan 8.150 nan 0.000 0.488 109 K N 2.043 122.574 120.400 0.218 0.000 2.316 109 K HA 0.416 4.736 4.320 -0.000 0.000 0.251 109 K C -1.034 175.788 176.600 0.369 0.000 0.934 109 K CA -0.884 55.563 56.287 0.267 0.000 0.802 109 K CB 1.901 34.487 32.500 0.142 0.000 1.171 109 K HN 0.838 nan 8.250 nan 0.000 0.426 110 D N 1.016 121.596 120.400 0.300 0.000 2.423 110 D HA -0.014 4.626 4.640 -0.000 0.000 0.255 110 D C 0.517 177.046 176.300 0.382 0.000 1.174 110 D CA -0.447 53.753 54.000 0.333 0.000 1.008 110 D CB 0.424 41.284 40.800 0.101 0.000 1.101 110 D HN 0.446 nan 8.370 nan 0.000 0.516 111 Y N -0.232 120.154 120.300 0.144 0.000 2.332 111 Y HA -0.176 4.374 4.550 -0.000 0.000 0.283 111 Y C 1.671 177.630 175.900 0.099 0.000 1.186 111 Y CA 1.158 59.316 58.100 0.096 0.000 1.266 111 Y CB -0.289 38.202 38.460 0.051 0.000 0.973 111 Y HN 0.488 nan 8.280 nan 0.000 0.548 112 E N -1.849 118.524 120.200 0.289 0.000 2.624 112 E HA 0.276 4.626 4.350 -0.000 0.000 0.210 112 E C 1.609 178.319 176.600 0.184 0.000 0.997 112 E CA 0.474 57.024 56.400 0.250 0.000 0.999 112 E CB 0.448 30.350 29.700 0.336 0.000 1.040 112 E HN 0.441 nan 8.360 nan 0.000 0.469 113 G N 1.500 110.387 108.800 0.146 0.000 2.420 113 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.221 113 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.221 113 G C 0.253 175.113 174.900 -0.068 0.000 1.117 113 G CA -0.178 44.928 45.100 0.010 0.000 0.657 113 G HN 0.242 nan 8.290 nan 0.000 0.512 114 F N 2.740 122.657 119.950 -0.055 0.000 2.647 114 F HA 0.382 4.909 4.527 -0.000 0.000 0.363 114 F C 1.497 177.160 175.800 -0.229 0.000 1.130 114 F CA 1.263 59.132 58.000 -0.219 0.000 1.351 114 F CB 0.373 39.340 39.000 -0.055 0.000 1.026 114 F HN 0.453 nan 8.300 nan 0.000 0.607 115 T N -0.272 114.120 114.554 -0.270 0.000 2.930 115 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 115 T C -2.223 172.629 174.700 0.254 0.000 1.052 115 T CA -2.269 59.879 62.100 0.080 0.000 1.017 115 T CB 2.205 71.042 68.868 -0.053 0.000 1.137 115 T HN 0.178 nan 8.240 nan 0.000 0.511 116 P HA -0.102 nan 4.420 nan 0.000 0.217 116 P C 1.621 179.047 177.300 0.210 0.000 1.151 116 P CA 0.588 63.831 63.100 0.238 0.000 0.849 116 P CB -0.006 31.731 31.700 0.062 0.000 0.787 117 L N -1.344 120.006 121.223 0.211 0.000 2.017 117 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 117 L C 2.416 179.428 176.870 0.237 0.000 1.073 117 L CA 1.934 56.898 54.840 0.207 0.000 0.745 117 L CB -1.237 40.948 42.059 0.211 0.000 0.894 117 L HN 0.138 nan 8.230 nan 0.000 0.432 118 H N -0.891 118.228 119.070 0.081 0.000 2.253 118 H HA -0.177 4.379 4.556 -0.000 0.000 0.296 118 H C 2.240 177.631 175.328 0.106 0.000 1.074 118 H CA 1.618 57.677 56.048 0.018 0.000 1.263 118 H CB -0.354 29.526 29.762 0.196 0.000 1.363 118 H HN 0.296 nan 8.280 nan 0.000 0.489 119 L N 0.525 121.978 121.223 0.384 0.000 2.081 119 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 119 L C 2.874 179.865 176.870 0.201 0.000 1.080 119 L CA 0.975 55.983 54.840 0.280 0.000 0.754 119 L CB -0.573 41.607 42.059 0.201 0.000 0.893 119 L HN 0.320 nan 8.230 nan 0.000 0.433 120 A N -0.410 122.521 122.820 0.184 0.000 2.016 120 A HA 0.089 4.408 4.320 -0.000 0.000 0.217 120 A C 2.469 180.117 177.584 0.106 0.000 1.162 120 A CA 1.316 53.453 52.037 0.167 0.000 0.662 120 A CB -0.335 18.757 19.000 0.153 0.000 0.812 120 A HN 0.393 nan 8.150 nan 0.000 0.450 121 A N -1.373 121.480 122.820 0.057 0.000 1.861 121 A HA 0.106 4.426 4.320 -0.000 0.000 0.212 121 A C 1.913 179.478 177.584 -0.031 0.000 1.199 121 A CA 1.035 53.052 52.037 -0.034 0.000 0.613 121 A CB -0.819 18.095 19.000 -0.144 0.000 0.846 121 A HN 0.426 nan 8.150 nan 0.000 0.446 122 Y N 0.420 120.718 120.300 -0.003 0.000 2.348 122 Y HA -0.208 4.342 4.550 -0.000 0.000 0.285 122 Y C 1.679 177.523 175.900 -0.092 0.000 1.173 122 Y CA 1.779 59.852 58.100 -0.045 0.000 1.263 122 Y CB -0.421 38.018 38.460 -0.034 0.000 0.974 122 Y HN 0.407 nan 8.280 nan 0.000 0.547 123 D N -1.923 118.492 120.400 0.025 0.000 2.379 123 D HA 0.197 4.837 4.640 -0.000 0.000 0.208 123 D C 1.035 177.189 176.300 -0.243 0.000 1.065 123 D CA 0.801 54.705 54.000 -0.161 0.000 0.848 123 D CB 0.219 40.834 40.800 -0.307 0.000 0.949 123 D HN 0.223 nan 8.370 nan 0.000 0.509 124 G N 1.600 110.329 108.800 -0.118 0.000 2.333 124 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.296 124 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.296 124 G C -0.479 174.402 174.900 -0.032 0.000 1.059 124 G CA -0.256 44.805 45.100 -0.065 0.000 1.050 124 G HN 0.356 nan 8.290 nan 0.000 0.508 125 H N 0.451 119.539 119.070 0.031 0.000 2.787 125 H HA 0.382 4.938 4.556 -0.000 0.000 0.275 125 H C 1.993 177.339 175.328 0.030 0.000 1.183 125 H CA -0.344 55.723 56.048 0.032 0.000 1.290 125 H CB 0.327 30.112 29.762 0.037 0.000 1.438 125 H HN 0.341 nan 8.280 nan 0.000 0.487 126 L N 1.861 123.178 121.223 0.157 0.000 2.122 126 L HA -0.358 3.982 4.340 -0.000 0.000 0.248 126 L C 2.136 179.052 176.870 0.076 0.000 1.091 126 L CA 1.725 56.620 54.840 0.092 0.000 0.851 126 L CB -0.305 41.797 42.059 0.072 0.000 0.931 126 L HN 0.552 nan 8.230 nan 0.000 0.432 127 E N -0.231 120.002 120.200 0.054 0.000 2.236 127 E HA -0.270 4.080 4.350 -0.000 0.000 0.205 127 E C 1.951 178.572 176.600 0.035 0.000 1.028 127 E CA 1.514 57.937 56.400 0.037 0.000 0.827 127 E CB -0.225 29.487 29.700 0.020 0.000 0.735 127 E HN 0.406 nan 8.360 nan 0.000 0.470 128 I N 0.416 121.010 120.570 0.038 0.000 2.394 128 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 128 I C 2.186 178.338 176.117 0.058 0.000 1.136 128 I CA 1.001 62.322 61.300 0.034 0.000 1.425 128 I CB -0.809 37.217 38.000 0.043 0.000 1.079 128 I HN 0.063 nan 8.210 nan 0.000 0.425 129 V N 0.545 120.505 119.914 0.076 0.000 2.346 129 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 129 V C 2.376 178.509 176.094 0.064 0.000 1.037 129 V CA 1.270 63.613 62.300 0.073 0.000 1.029 129 V CB -0.748 31.117 31.823 0.070 0.000 0.663 129 V HN 0.335 nan 8.190 nan 0.000 0.454 130 E N 0.324 120.560 120.200 0.060 0.000 2.097 130 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 130 E C 2.210 178.852 176.600 0.071 0.000 1.000 130 E CA 1.784 58.219 56.400 0.059 0.000 0.804 130 E CB -0.171 29.559 29.700 0.050 0.000 0.740 130 E HN 0.467 nan 8.360 nan 0.000 0.454 131 V N 1.064 121.017 119.914 0.065 0.000 2.548 131 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 131 V C 2.187 178.334 176.094 0.087 0.000 1.055 131 V CA 1.028 63.375 62.300 0.079 0.000 1.065 131 V CB -0.273 31.567 31.823 0.029 0.000 0.681 131 V HN 0.279 nan 8.190 nan 0.000 0.462 132 L N -0.813 120.444 121.223 0.058 0.000 2.093 132 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 132 L C 2.367 179.303 176.870 0.111 0.000 1.085 132 L CA 1.337 56.211 54.840 0.057 0.000 0.755 132 L CB -0.368 41.723 42.059 0.054 0.000 0.904 132 L HN 0.315 nan 8.230 nan 0.000 0.435 133 L N -0.273 121.012 121.223 0.103 0.000 1.970 133 L HA -0.284 4.055 4.340 -0.000 0.000 0.212 133 L C 2.604 179.546 176.870 0.120 0.000 1.071 133 L CA 1.439 56.335 54.840 0.094 0.000 0.751 133 L CB -0.573 41.528 42.059 0.070 0.000 0.889 133 L HN 0.186 nan 8.230 nan 0.000 0.432 134 K N -0.575 119.912 120.400 0.143 0.000 2.227 134 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 134 K C 0.979 177.641 176.600 0.103 0.000 1.045 134 K CA 1.801 58.170 56.287 0.138 0.000 0.931 134 K CB -0.143 32.487 32.500 0.217 0.000 0.721 134 K HN 0.229 nan 8.250 nan 0.000 0.469 135 Y N -0.052 120.254 120.300 0.009 0.000 2.746 135 Y HA 0.238 4.788 4.550 -0.000 0.000 0.312 135 Y C 0.640 176.542 175.900 0.003 0.000 1.117 135 Y CA 0.013 58.116 58.100 0.005 0.000 1.324 135 Y CB 0.732 39.194 38.460 0.003 0.000 1.173 135 Y HN 0.189 nan 8.280 nan 0.000 0.529 136 G N 0.741 109.600 108.800 0.098 0.000 2.401 136 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.283 136 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.283 136 G C -0.017 174.927 174.900 0.073 0.000 1.117 136 G CA -0.046 45.091 45.100 0.062 0.000 1.051 136 G HN 0.670 nan 8.290 nan 0.000 0.510 137 A N 0.739 123.606 122.820 0.079 0.000 2.310 137 A HA 0.549 4.869 4.320 -0.000 0.000 0.300 137 A C 0.662 178.284 177.584 0.064 0.000 1.269 137 A CA 0.094 52.177 52.037 0.077 0.000 0.909 137 A CB 0.528 19.579 19.000 0.084 0.000 1.144 137 A HN 0.557 nan 8.150 nan 0.000 0.540 138 D N 3.425 123.864 120.400 0.065 0.000 2.479 138 D HA -0.054 4.586 4.640 -0.000 0.000 0.253 138 D C 1.070 177.411 176.300 0.068 0.000 1.278 138 D CA 0.319 54.355 54.000 0.059 0.000 1.145 138 D CB 0.303 41.140 40.800 0.061 0.000 1.118 138 D HN 0.265 nan 8.370 nan 0.000 0.513 139 V N 3.496 123.437 119.914 0.045 0.000 3.330 139 V HA -0.152 3.968 4.120 -0.000 0.000 0.273 139 V C 0.429 176.535 176.094 0.019 0.000 1.179 139 V CA 1.069 63.389 62.300 0.033 0.000 1.174 139 V CB -0.567 31.265 31.823 0.014 0.000 0.794 139 V HN 0.315 nan 8.190 nan 0.000 0.527 140 N N 1.253 119.969 118.700 0.027 0.000 2.610 140 N HA 0.501 5.241 4.740 -0.000 0.000 0.309 140 N C -0.378 175.161 175.510 0.048 0.000 1.536 140 N CA 0.505 53.566 53.050 0.020 0.000 0.954 140 N CB 0.944 39.433 38.487 0.004 0.000 1.310 140 N HN 0.493 nan 8.380 nan 0.000 0.502 141 A N 0.698 123.572 122.820 0.090 0.000 2.324 141 A HA 0.578 4.898 4.320 -0.000 0.000 0.330 141 A C -0.326 177.356 177.584 0.163 0.000 1.165 141 A CA -0.668 51.462 52.037 0.156 0.000 0.813 141 A CB 0.664 19.827 19.000 0.272 0.000 1.197 141 A HN 0.351 nan 8.150 nan 0.000 0.484 142 Q N 1.776 121.658 119.800 0.136 0.000 2.341 142 Q HA 0.475 4.815 4.340 -0.000 0.000 0.268 142 Q C -1.134 174.937 176.000 0.118 0.000 1.013 142 Q CA -0.915 54.954 55.803 0.109 0.000 0.798 142 Q CB 1.444 30.214 28.738 0.054 0.000 1.253 142 Q HN 0.732 nan 8.270 nan 0.000 0.457 143 D N 1.978 122.475 120.400 0.162 0.000 2.398 143 D HA 0.015 4.655 4.640 -0.000 0.000 0.264 143 D C 0.742 176.974 176.300 -0.113 0.000 1.263 143 D CA -0.546 53.369 54.000 -0.141 0.000 1.037 143 D CB 0.705 41.262 40.800 -0.405 0.000 1.101 143 D HN 0.360 nan 8.370 nan 0.000 0.551 144 K N -1.069 119.201 120.400 -0.216 0.000 2.152 144 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 144 K C 1.717 178.373 176.600 0.094 0.000 1.048 144 K CA 0.968 57.261 56.287 0.010 0.000 0.933 144 K CB -0.395 32.189 32.500 0.141 0.000 0.721 144 K HN 0.374 nan 8.250 nan 0.000 0.447 145 F N 0.088 120.020 119.950 -0.029 0.000 2.802 145 F HA 0.087 4.614 4.527 -0.000 0.000 0.300 145 F C 1.588 177.401 175.800 0.022 0.000 1.168 145 F CA 0.797 58.819 58.000 0.037 0.000 1.433 145 F CB -0.157 38.910 39.000 0.113 0.000 1.115 145 F HN 0.226 nan 8.300 nan 0.000 0.582 146 G N 0.529 109.418 108.800 0.148 0.000 2.155 146 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 146 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 146 G C 0.563 175.514 174.900 0.084 0.000 0.983 146 G CA 0.164 45.315 45.100 0.085 0.000 0.676 146 G HN 0.365 nan 8.290 nan 0.000 0.528 147 K N -0.388 120.071 120.400 0.099 0.000 2.210 147 K HA 0.749 5.069 4.320 -0.000 0.000 0.236 147 K C 0.418 176.977 176.600 -0.068 0.000 1.016 147 K CA 0.003 56.312 56.287 0.037 0.000 0.913 147 K CB 1.511 34.041 32.500 0.051 0.000 1.141 147 K HN 0.307 nan 8.250 nan 0.000 0.462 148 T N -3.013 111.481 114.554 -0.099 0.000 2.887 148 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 148 T C 0.867 175.428 174.700 -0.231 0.000 1.087 148 T CA -0.279 61.713 62.100 -0.180 0.000 1.009 148 T CB 1.590 70.442 68.868 -0.027 0.000 1.203 148 T HN 0.503 nan 8.240 nan 0.000 0.518 149 A N 0.725 123.388 122.820 -0.261 0.000 2.148 149 A HA 0.040 4.360 4.320 -0.000 0.000 0.222 149 A C 1.705 179.263 177.584 -0.043 0.000 1.161 149 A CA 1.703 53.626 52.037 -0.189 0.000 0.662 149 A CB -1.180 17.772 19.000 -0.080 0.000 0.799 149 A HN 0.816 nan 8.150 nan 0.000 0.466 150 F N 0.458 120.325 119.950 -0.140 0.000 2.092 150 F HA 0.008 4.535 4.527 -0.000 0.000 0.286 150 F C 1.662 177.411 175.800 -0.085 0.000 1.116 150 F CA 1.565 59.513 58.000 -0.088 0.000 1.185 150 F CB -0.761 38.202 39.000 -0.062 0.000 1.034 150 F HN 0.269 nan 8.300 nan 0.000 0.479 151 D N 0.127 120.442 120.400 -0.141 0.000 2.280 151 D HA -0.202 4.438 4.640 -0.000 0.000 0.206 151 D C 1.983 178.155 176.300 -0.213 0.000 0.988 151 D CA 1.293 55.164 54.000 -0.216 0.000 0.886 151 D CB -0.047 40.721 40.800 -0.053 0.000 0.914 151 D HN 0.185 nan 8.370 nan 0.000 0.473 152 I N -0.165 120.276 120.570 -0.215 0.000 3.251 152 I HA -0.040 4.130 4.170 -0.000 0.000 0.277 152 I C 1.853 177.874 176.117 -0.160 0.000 1.268 152 I CA 0.692 61.875 61.300 -0.195 0.000 1.449 152 I CB -0.662 37.123 38.000 -0.359 0.000 1.083 152 I HN -0.066 nan 8.210 nan 0.000 0.464 153 S N 0.956 116.531 115.700 -0.207 0.000 2.388 153 S HA 0.107 4.577 4.470 -0.000 0.000 0.223 153 S C 2.036 176.534 174.600 -0.171 0.000 1.034 153 S CA 0.676 58.775 58.200 -0.168 0.000 0.963 153 S CB 0.112 63.208 63.200 -0.174 0.000 0.827 153 S HN 0.308 nan 8.310 nan 0.000 0.481 154 I N 2.087 122.508 120.570 -0.250 0.000 2.141 154 I HA -0.148 4.022 4.170 -0.000 0.000 0.236 154 I C 2.024 178.072 176.117 -0.116 0.000 1.071 154 I CA 1.323 62.507 61.300 -0.195 0.000 1.345 154 I CB -0.696 37.150 38.000 -0.257 0.000 1.066 154 I HN 0.122 nan 8.210 nan 0.000 0.406 155 D N 1.252 121.590 120.400 -0.105 0.000 2.154 155 D HA -0.238 4.402 4.640 -0.000 0.000 0.190 155 D C 1.609 177.888 176.300 -0.035 0.000 1.003 155 D CA 1.483 55.453 54.000 -0.051 0.000 0.849 155 D CB -0.452 40.334 40.800 -0.023 0.000 0.942 155 D HN 0.161 nan 8.370 nan 0.000 0.446 156 N N -0.288 118.391 118.700 -0.034 0.000 2.575 156 N HA 0.072 4.812 4.740 -0.000 0.000 0.192 156 N C 0.672 176.164 175.510 -0.030 0.000 1.200 156 N CA 0.884 53.921 53.050 -0.022 0.000 0.897 156 N CB 0.038 38.519 38.487 -0.011 0.000 0.990 156 N HN 0.273 nan 8.380 nan 0.000 0.449 157 G N 0.653 109.430 108.800 -0.039 0.000 2.283 157 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.280 157 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.280 157 G C -0.077 174.803 174.900 -0.032 0.000 1.029 157 G CA 0.107 45.186 45.100 -0.034 0.000 0.840 157 G HN 0.541 nan 8.290 nan 0.000 0.505 158 N N 0.033 118.709 118.700 -0.040 0.000 2.564 158 N HA 0.336 5.076 4.740 -0.000 0.000 0.248 158 N C 1.334 176.822 175.510 -0.035 0.000 0.986 158 N CA 0.065 53.096 53.050 -0.030 0.000 0.921 158 N CB 0.434 38.904 38.487 -0.028 0.000 1.136 158 N HN 0.560 nan 8.380 nan 0.000 0.509 159 E N 1.736 121.922 120.200 -0.023 0.000 2.340 159 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 159 E C -0.032 176.568 176.600 -0.000 0.000 0.996 159 E CA 0.385 56.774 56.400 -0.019 0.000 0.869 159 E CB 0.133 29.825 29.700 -0.014 0.000 0.835 159 E HN 0.414 nan 8.360 nan 0.000 0.493 160 D N 0.844 121.247 120.400 0.005 0.000 2.351 160 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 160 D C 0.944 177.257 176.300 0.022 0.000 0.968 160 D CA 0.553 54.562 54.000 0.016 0.000 0.899 160 D CB 0.094 40.905 40.800 0.018 0.000 0.907 160 D HN 0.166 nan 8.370 nan 0.000 0.514 161 L N -0.534 120.697 121.223 0.014 0.000 2.627 161 L HA 0.270 4.610 4.340 -0.000 0.000 0.232 161 L C 1.688 178.579 176.870 0.035 0.000 1.150 161 L CA 0.111 54.963 54.840 0.019 0.000 0.917 161 L CB -0.377 41.681 42.059 -0.002 0.000 1.104 161 L HN -0.044 nan 8.230 nan 0.000 0.445 162 A N -1.257 121.588 122.820 0.041 0.000 1.970 162 A HA 0.008 4.327 4.320 -0.000 0.000 0.204 162 A C 2.125 179.762 177.584 0.088 0.000 1.325 162 A CA 0.408 52.496 52.037 0.084 0.000 0.767 162 A CB -0.227 18.811 19.000 0.063 0.000 0.949 162 A HN 0.312 nan 8.150 nan 0.000 0.481 163 E N 0.737 120.971 120.200 0.057 0.000 2.086 163 E HA -0.252 4.098 4.350 -0.000 0.000 0.205 163 E C 1.744 178.371 176.600 0.046 0.000 1.027 163 E CA 2.281 58.709 56.400 0.046 0.000 0.830 163 E CB -0.319 29.401 29.700 0.034 0.000 0.751 163 E HN 0.752 nan 8.360 nan 0.000 0.456 164 I N -1.026 119.572 120.570 0.047 0.000 3.603 164 I HA 0.174 4.344 4.170 -0.000 0.000 0.297 164 I C 1.479 177.626 176.117 0.050 0.000 1.269 164 I CA -0.396 60.929 61.300 0.042 0.000 1.361 164 I CB -0.015 38.008 38.000 0.040 0.000 1.063 164 I HN 0.010 nan 8.210 nan 0.000 0.448 165 L N 0.000 121.267 121.223 0.073 0.000 2.949 165 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 165 L CA 0.000 54.897 54.840 0.095 0.000 0.813 165 L CB 0.000 42.161 42.059 0.170 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502