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 3bj3_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSSKDKDAV KALWGKIADK AEEIGADALG RMLAVYPQTK TYFSHWKDLS DATA SEQUENCE PGSAPVNKHG KTIMGGLVDA VASIDDLNAG LLALSELHAF TLRVDPANFK DATA SEQUENCE ILSHCILVQL AVKFPKDFTP EVHLSYDKFF SAVARALAEK YR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.006 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 L N 3.345 124.573 121.223 0.008 0.000 2.360 2 L HA 0.382 4.722 4.340 -0.000 0.000 0.276 2 L C 1.092 177.963 176.870 0.002 0.000 1.121 2 L CA -0.091 54.759 54.840 0.016 0.000 0.845 2 L CB 0.845 42.922 42.059 0.030 0.000 1.143 2 L HN 0.806 nan 8.230 nan 0.000 0.452 3 S N 1.364 117.064 115.700 -0.001 0.000 2.655 3 S HA 0.202 4.672 4.470 -0.000 0.000 0.265 3 S C 1.134 175.725 174.600 -0.014 0.000 1.240 3 S CA -0.558 57.637 58.200 -0.008 0.000 0.986 3 S CB 1.493 64.687 63.200 -0.009 0.000 0.985 3 S HN 0.564 nan 8.310 nan 0.000 0.562 4 S N 0.550 116.239 115.700 -0.017 0.000 2.382 4 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 4 S C 1.852 176.437 174.600 -0.026 0.000 1.027 4 S CA 1.202 59.389 58.200 -0.022 0.000 0.991 4 S CB -0.514 62.674 63.200 -0.020 0.000 0.823 4 S HN 0.758 nan 8.310 nan 0.000 0.469 5 K N 1.052 121.438 120.400 -0.024 0.000 2.032 5 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 5 K C 1.323 177.902 176.600 -0.034 0.000 1.048 5 K CA 1.756 58.026 56.287 -0.028 0.000 0.927 5 K CB -0.275 32.209 32.500 -0.027 0.000 0.712 5 K HN 0.256 nan 8.250 nan 0.000 0.441 6 D N 0.712 121.095 120.400 -0.027 0.000 2.097 6 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 6 D C 1.893 178.169 176.300 -0.040 0.000 0.989 6 D CA 1.254 55.241 54.000 -0.022 0.000 0.827 6 D CB -0.035 40.768 40.800 0.005 0.000 0.966 6 D HN 0.289 nan 8.370 nan 0.000 0.456 7 K N 0.528 120.900 120.400 -0.047 0.000 2.057 7 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 7 K C 1.694 178.239 176.600 -0.092 0.000 1.049 7 K CA 1.142 57.379 56.287 -0.083 0.000 0.931 7 K CB -0.004 32.458 32.500 -0.064 0.000 0.714 7 K HN 0.034 nan 8.250 nan 0.000 0.440 8 D N 0.904 121.268 120.400 -0.060 0.000 2.104 8 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 8 D C 1.861 178.135 176.300 -0.044 0.000 0.994 8 D CA 1.584 55.555 54.000 -0.049 0.000 0.830 8 D CB -0.319 40.460 40.800 -0.035 0.000 0.959 8 D HN 0.232 nan 8.370 nan 0.000 0.452 9 A N 0.346 123.145 122.820 -0.035 0.000 1.972 9 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 9 A C 2.459 180.076 177.584 0.054 0.000 1.169 9 A CA 1.064 53.102 52.037 0.002 0.000 0.635 9 A CB -0.594 18.382 19.000 -0.039 0.000 0.810 9 A HN 0.151 nan 8.150 nan 0.000 0.446 10 V N 0.130 120.011 119.914 -0.054 0.000 2.283 10 V HA -0.244 3.876 4.120 -0.000 0.000 0.243 10 V C 2.410 178.375 176.094 -0.215 0.000 1.039 10 V CA 2.238 64.405 62.300 -0.222 0.000 1.016 10 V CB -0.657 30.809 31.823 -0.594 0.000 0.650 10 V HN 0.536 nan 8.190 nan 0.000 0.449 11 K N 0.340 120.626 120.400 -0.190 0.000 2.074 11 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 11 K C 2.282 178.872 176.600 -0.017 0.000 1.048 11 K CA 1.609 57.834 56.287 -0.102 0.000 0.926 11 K CB -0.480 31.963 32.500 -0.095 0.000 0.713 11 K HN 0.485 nan 8.250 nan 0.000 0.444 12 A N 1.667 124.473 122.820 -0.023 0.000 1.851 12 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 12 A C 2.170 179.736 177.584 -0.029 0.000 1.195 12 A CA 1.429 53.459 52.037 -0.012 0.000 0.622 12 A CB -0.754 18.245 19.000 -0.002 0.000 0.831 12 A HN 0.263 nan 8.150 nan 0.000 0.444 13 L N -1.218 119.983 121.223 -0.036 0.000 2.043 13 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 13 L C 2.336 179.109 176.870 -0.161 0.000 1.075 13 L CA 2.015 56.763 54.840 -0.153 0.000 0.752 13 L CB -0.512 41.376 42.059 -0.285 0.000 0.891 13 L HN 0.667 nan 8.230 nan 0.000 0.432 14 W N -0.122 121.011 121.300 -0.279 0.000 2.392 14 W HA -0.111 4.549 4.660 0.000 0.000 0.279 14 W C 2.025 178.442 176.519 -0.169 0.000 1.225 14 W CA 1.122 58.327 57.345 -0.235 0.000 1.233 14 W CB -0.268 29.052 29.460 -0.235 0.000 1.122 14 W HN 0.422 nan 8.180 nan 0.000 0.561 15 G N 0.380 109.172 108.800 -0.015 0.000 2.403 15 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 15 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 15 G C 1.552 176.386 174.900 -0.110 0.000 1.154 15 G CA 0.543 45.612 45.100 -0.051 0.000 0.784 15 G HN 0.137 nan 8.290 nan 0.000 0.538 16 K N 0.394 120.700 120.400 -0.156 0.000 2.147 16 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 16 K C 2.320 178.788 176.600 -0.220 0.000 1.049 16 K CA 1.331 57.516 56.287 -0.170 0.000 0.936 16 K CB -0.205 32.143 32.500 -0.252 0.000 0.722 16 K HN 0.649 nan 8.250 nan 0.000 0.446 17 I N -3.276 117.059 120.570 -0.392 0.000 3.860 17 I HA 0.186 4.356 4.170 -0.000 0.000 0.319 17 I C 2.061 178.015 176.117 -0.272 0.000 1.279 17 I CA 0.167 61.242 61.300 -0.374 0.000 1.220 17 I CB -0.076 37.549 38.000 -0.625 0.000 1.027 17 I HN -0.170 nan 8.210 nan 0.000 0.428 18 A N 2.373 125.035 122.820 -0.262 0.000 1.881 18 A HA -0.338 3.982 4.320 -0.000 0.000 0.219 18 A C 1.866 179.382 177.584 -0.114 0.000 1.215 18 A CA 2.779 54.697 52.037 -0.198 0.000 0.648 18 A CB -1.083 17.847 19.000 -0.118 0.000 0.832 18 A HN 0.506 nan 8.150 nan 0.000 0.455 19 D N -0.888 119.478 120.400 -0.058 0.000 2.158 19 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 19 D C 1.781 178.064 176.300 -0.028 0.000 0.995 19 D CA 1.494 55.477 54.000 -0.028 0.000 0.846 19 D CB -0.103 40.695 40.800 -0.003 0.000 0.941 19 D HN 0.580 nan 8.370 nan 0.000 0.456 20 K N -0.539 119.850 120.400 -0.020 0.000 2.358 20 K HA 0.305 4.625 4.320 -0.000 0.000 0.197 20 K C 1.733 178.301 176.600 -0.054 0.000 1.025 20 K CA 0.183 56.464 56.287 -0.009 0.000 1.104 20 K CB 0.742 33.283 32.500 0.068 0.000 0.855 20 K HN -0.027 nan 8.250 nan 0.000 0.531 21 A N 2.275 125.019 122.820 -0.126 0.000 1.917 21 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 21 A C 2.109 179.633 177.584 -0.101 0.000 1.182 21 A CA 1.940 53.858 52.037 -0.199 0.000 0.633 21 A CB -0.421 18.396 19.000 -0.305 0.000 0.819 21 A HN 0.477 nan 8.150 nan 0.000 0.448 22 E N -0.418 119.743 120.200 -0.065 0.000 2.058 22 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 22 E C 1.889 178.471 176.600 -0.032 0.000 0.997 22 E CA 1.748 58.127 56.400 -0.037 0.000 0.801 22 E CB -0.222 29.460 29.700 -0.030 0.000 0.746 22 E HN 0.571 nan 8.360 nan 0.000 0.450 23 E N 0.426 120.608 120.200 -0.031 0.000 2.152 23 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 23 E C 2.020 178.611 176.600 -0.016 0.000 0.983 23 E CA 0.898 57.284 56.400 -0.023 0.000 0.818 23 E CB -0.139 29.548 29.700 -0.022 0.000 0.758 23 E HN 0.408 nan 8.360 nan 0.000 0.467 24 I N -0.171 120.390 120.570 -0.016 0.000 2.163 24 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 24 I C 2.323 178.442 176.117 0.003 0.000 1.085 24 I CA 1.448 62.747 61.300 -0.001 0.000 1.347 24 I CB -0.515 37.478 38.000 -0.010 0.000 1.044 24 I HN 0.241 nan 8.210 nan 0.000 0.408 25 G N 0.161 108.961 108.800 -0.000 0.000 2.418 25 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 25 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 25 G C 1.863 176.765 174.900 0.003 0.000 1.158 25 G CA 0.800 45.908 45.100 0.014 0.000 0.771 25 G HN 0.492 nan 8.290 nan 0.000 0.545 26 A N 1.030 123.844 122.820 -0.009 0.000 1.883 26 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 26 A C 2.113 179.697 177.584 0.001 0.000 1.186 26 A CA 2.141 54.172 52.037 -0.011 0.000 0.624 26 A CB -0.454 18.533 19.000 -0.023 0.000 0.822 26 A HN 0.314 nan 8.150 nan 0.000 0.444 27 D N -0.266 120.134 120.400 -0.001 0.000 2.123 27 D HA 0.013 4.653 4.640 -0.000 0.000 0.200 27 D C 2.315 178.621 176.300 0.010 0.000 0.976 27 D CA 1.293 55.294 54.000 0.002 0.000 0.831 27 D CB -0.375 40.421 40.800 -0.007 0.000 0.974 27 D HN 0.407 nan 8.370 nan 0.000 0.469 28 A N 1.150 123.977 122.820 0.011 0.000 1.917 28 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 28 A C 2.183 179.787 177.584 0.035 0.000 1.182 28 A CA 1.103 53.149 52.037 0.015 0.000 0.633 28 A CB -0.711 18.297 19.000 0.014 0.000 0.819 28 A HN 0.168 nan 8.150 nan 0.000 0.448 29 L N -0.163 121.080 121.223 0.034 0.000 2.017 29 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 29 L C 2.619 179.515 176.870 0.045 0.000 1.073 29 L CA 2.094 56.955 54.840 0.036 0.000 0.745 29 L CB -1.185 40.897 42.059 0.037 0.000 0.894 29 L HN 0.365 nan 8.230 nan 0.000 0.432 30 G N -1.245 107.581 108.800 0.042 0.000 2.450 30 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 30 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 30 G C 1.802 176.735 174.900 0.055 0.000 1.130 30 G CA 0.743 45.870 45.100 0.046 0.000 0.760 30 G HN 0.340 nan 8.290 nan 0.000 0.557 31 R N -0.731 119.804 120.500 0.058 0.000 2.075 31 R HA 0.096 4.436 4.340 -0.000 0.000 0.232 31 R C 2.570 178.962 176.300 0.153 0.000 1.126 31 R CA 1.410 57.557 56.100 0.079 0.000 0.963 31 R CB -0.386 29.953 30.300 0.066 0.000 0.858 31 R HN 0.443 nan 8.270 nan 0.000 0.435 32 M N 0.850 120.551 119.600 0.169 0.000 2.117 32 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 32 M C 1.872 178.318 176.300 0.242 0.000 1.065 32 M CA 1.700 57.154 55.300 0.257 0.000 1.114 32 M CB 0.009 32.708 32.600 0.165 0.000 1.361 32 M HN 0.112 nan 8.290 nan 0.000 0.408 33 L N 0.038 121.351 121.223 0.150 0.000 2.046 33 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 33 L C 2.788 179.721 176.870 0.104 0.000 1.077 33 L CA 1.228 56.147 54.840 0.131 0.000 0.747 33 L CB -1.067 41.047 42.059 0.093 0.000 0.896 33 L HN 0.428 nan 8.230 nan 0.000 0.432 34 A N -0.441 122.424 122.820 0.076 0.000 1.872 34 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 34 A C 2.206 179.783 177.584 -0.011 0.000 1.187 34 A CA 1.540 53.596 52.037 0.032 0.000 0.614 34 A CB -0.571 18.440 19.000 0.018 0.000 0.826 34 A HN 0.202 nan 8.150 nan 0.000 0.442 35 V N -2.344 117.550 119.914 -0.035 0.000 2.878 35 V HA -0.017 4.103 4.120 -0.000 0.000 0.250 35 V C 0.255 176.032 176.094 -0.529 0.000 1.075 35 V CA 0.801 62.933 62.300 -0.280 0.000 1.096 35 V CB -0.720 30.909 31.823 -0.325 0.000 0.724 35 V HN 0.576 nan 8.190 nan 0.000 0.467 36 Y N 0.603 120.940 120.300 0.062 0.000 2.662 36 Y HA 0.391 4.941 4.550 -0.000 0.000 0.358 36 Y C -1.981 173.963 175.900 0.073 0.000 1.041 36 Y CA -2.277 55.862 58.100 0.065 0.000 1.184 36 Y CB 0.974 39.480 38.460 0.077 0.000 1.114 36 Y HN 0.104 nan 8.280 nan 0.000 0.650 37 P HA -0.138 nan 4.420 nan 0.000 0.242 37 P C 0.918 178.283 177.300 0.109 0.000 1.197 37 P CA 0.774 63.938 63.100 0.107 0.000 0.765 37 P CB 0.405 32.137 31.700 0.053 0.000 0.936 38 Q N 0.481 120.361 119.800 0.133 0.000 2.364 38 Q HA -0.088 4.252 4.340 -0.000 0.000 0.207 38 Q C 1.335 177.431 176.000 0.159 0.000 0.970 38 Q CA 1.998 57.868 55.803 0.113 0.000 0.888 38 Q CB -1.653 27.154 28.738 0.114 0.000 0.951 38 Q HN 0.284 nan 8.270 nan 0.000 0.469 39 T N -2.059 112.637 114.554 0.236 0.000 3.067 39 T HA 0.118 4.468 4.350 -0.000 0.000 0.261 39 T C 1.622 176.544 174.700 0.371 0.000 1.110 39 T CA 0.255 62.576 62.100 0.369 0.000 1.113 39 T CB 0.084 69.170 68.868 0.364 0.000 0.917 39 T HN 0.229 nan 8.240 nan 0.000 0.499 40 K N 0.746 121.280 120.400 0.224 0.000 2.160 40 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 40 K C 2.511 179.143 176.600 0.054 0.000 1.047 40 K CA 1.647 58.035 56.287 0.168 0.000 0.930 40 K CB -0.595 31.957 32.500 0.086 0.000 0.720 40 K HN 0.369 nan 8.250 nan 0.000 0.450 41 T N 0.029 114.544 114.554 -0.065 0.000 2.803 41 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 41 T C 1.455 175.928 174.700 -0.378 0.000 1.052 41 T CA 1.287 63.241 62.100 -0.244 0.000 1.136 41 T CB -0.211 68.444 68.868 -0.354 0.000 0.864 41 T HN 0.237 nan 8.240 nan 0.000 0.467 42 Y N -0.483 119.602 120.300 -0.357 0.000 2.497 42 Y HA 0.143 4.693 4.550 -0.000 0.000 0.292 42 Y C 1.148 176.477 175.900 -0.952 0.000 1.137 42 Y CA 0.565 58.237 58.100 -0.712 0.000 1.285 42 Y CB -0.062 37.792 38.460 -1.010 0.000 0.991 42 Y HN 0.318 nan 8.280 nan 0.000 0.556 43 F N -2.556 117.219 119.950 -0.293 0.000 2.772 43 F HA 0.176 4.703 4.527 0.000 0.000 0.316 43 F C 1.800 177.113 175.800 -0.812 0.000 1.114 43 F CA -0.072 57.374 58.000 -0.923 0.000 1.191 43 F CB -0.344 37.775 39.000 -1.469 0.000 1.065 43 F HN -0.120 nan 8.300 nan 0.000 0.534 44 S N -0.696 114.870 115.700 -0.223 0.000 2.507 44 S HA -0.222 4.248 4.470 -0.000 0.000 0.235 44 S C 1.667 176.231 174.600 -0.061 0.000 0.988 44 S CA 1.436 59.571 58.200 -0.109 0.000 0.944 44 S CB -1.097 62.069 63.200 -0.058 0.000 0.762 44 S HN 0.700 nan 8.310 nan 0.000 0.526 45 H N -1.521 117.479 119.070 -0.118 0.000 2.529 45 H HA 0.236 4.792 4.556 0.000 0.000 0.277 45 H C 0.602 176.022 175.328 0.153 0.000 0.999 45 H CA -0.092 55.952 56.048 -0.007 0.000 1.256 45 H CB -0.455 29.291 29.762 -0.028 0.000 1.402 45 H HN 0.351 nan 8.280 nan 0.000 0.566 46 W N 2.043 123.065 121.300 -0.462 0.000 1.900 46 W HA 0.119 4.779 4.660 0.000 0.000 0.357 46 W C 0.988 177.460 176.519 -0.078 0.000 1.390 46 W CA -0.666 56.539 57.345 -0.232 0.000 1.428 46 W CB 0.480 29.824 29.460 -0.195 0.000 1.295 46 W HN 0.167 nan 8.180 nan 0.000 0.666 47 K N -0.343 120.195 120.400 0.229 0.000 2.323 47 K HA 0.031 4.351 4.320 -0.000 0.000 0.197 47 K C -0.105 176.565 176.600 0.116 0.000 1.043 47 K CA 0.677 57.040 56.287 0.126 0.000 0.997 47 K CB 0.154 32.698 32.500 0.074 0.000 0.807 47 K HN 0.141 nan 8.250 nan 0.000 0.497 48 D N -0.947 119.550 120.400 0.160 0.000 2.878 48 D HA 0.210 4.850 4.640 -0.000 0.000 0.211 48 D C -0.471 175.955 176.300 0.211 0.000 1.271 48 D CA -0.321 53.759 54.000 0.133 0.000 0.845 48 D CB 1.247 42.089 40.800 0.070 0.000 1.679 48 D HN -0.116 nan 8.370 nan 0.000 0.536 49 L N 1.418 122.749 121.223 0.180 0.000 2.693 49 L HA 0.163 4.503 4.340 -0.000 0.000 0.235 49 L C 0.763 177.711 176.870 0.129 0.000 1.127 49 L CA -0.159 54.805 54.840 0.207 0.000 0.914 49 L CB 0.103 42.252 42.059 0.150 0.000 1.193 49 L HN 0.304 nan 8.230 nan 0.000 0.502 50 S N -0.418 115.334 115.700 0.087 0.000 2.549 50 S HA 0.101 4.571 4.470 -0.000 0.000 0.286 50 S C -1.592 173.035 174.600 0.045 0.000 1.314 50 S CA -1.008 57.224 58.200 0.054 0.000 1.062 50 S CB 0.582 63.803 63.200 0.036 0.000 0.865 50 S HN -0.061 nan 8.310 nan 0.000 0.498 51 P HA -0.147 nan 4.420 nan 0.000 0.221 51 P C 1.013 178.318 177.300 0.008 0.000 1.151 51 P CA 1.995 65.109 63.100 0.023 0.000 0.843 51 P CB -0.248 31.461 31.700 0.016 0.000 0.778 52 G N -2.667 106.135 108.800 0.003 0.000 3.695 52 G HA2 0.146 4.106 3.960 -0.000 0.000 0.277 52 G HA3 0.146 4.106 3.960 -0.000 0.000 0.277 52 G C 0.075 174.964 174.900 -0.019 0.000 1.001 52 G CA 0.120 45.214 45.100 -0.010 0.000 0.837 52 G HN 0.330 nan 8.290 nan 0.000 0.492 53 S N -0.124 115.566 115.700 -0.016 0.000 2.600 53 S HA 0.572 5.042 4.470 -0.000 0.000 0.265 53 S C 1.793 176.352 174.600 -0.068 0.000 1.325 53 S CA 0.295 58.478 58.200 -0.028 0.000 1.002 53 S CB 1.759 64.955 63.200 -0.007 0.000 0.921 53 S HN 0.554 nan 8.310 nan 0.000 0.554 54 A N 1.940 124.715 122.820 -0.075 0.000 1.873 54 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 54 A C -0.300 177.171 177.584 -0.189 0.000 1.193 54 A CA 1.712 53.687 52.037 -0.103 0.000 0.629 54 A CB -2.267 16.685 19.000 -0.080 0.000 0.826 54 A HN 0.744 nan 8.150 nan 0.000 0.447 55 P HA -0.090 nan 4.420 nan 0.000 0.216 55 P C 1.562 178.431 177.300 -0.718 0.000 1.150 55 P CA 1.305 64.055 63.100 -0.583 0.000 0.837 55 P CB -0.124 31.196 31.700 -0.633 0.000 0.786 56 V N -0.205 119.480 119.914 -0.382 0.000 2.379 56 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 56 V C 2.204 178.210 176.094 -0.145 0.000 1.044 56 V CA 1.847 64.018 62.300 -0.216 0.000 1.036 56 V CB -1.301 30.513 31.823 -0.014 0.000 0.664 56 V HN 0.081 nan 8.190 nan 0.000 0.453 57 N N 0.910 119.536 118.700 -0.123 0.000 2.036 57 N HA -0.192 4.548 4.740 -0.000 0.000 0.195 57 N C 1.788 177.242 175.510 -0.094 0.000 1.037 57 N CA 1.701 54.699 53.050 -0.088 0.000 0.855 57 N CB -0.334 38.109 38.487 -0.074 0.000 1.033 57 N HN 0.565 nan 8.380 nan 0.000 0.423 58 K N -0.628 119.690 120.400 -0.137 0.000 2.057 58 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 58 K C 1.879 178.448 176.600 -0.052 0.000 1.049 58 K CA 1.296 57.520 56.287 -0.104 0.000 0.931 58 K CB -0.487 31.929 32.500 -0.139 0.000 0.714 58 K HN 0.325 nan 8.250 nan 0.000 0.440 59 H N 0.838 119.773 119.070 -0.226 0.000 2.428 59 H HA 0.014 4.570 4.556 0.000 0.000 0.296 59 H C 2.071 177.411 175.328 0.020 0.000 1.062 59 H CA 1.449 57.450 56.048 -0.078 0.000 1.350 59 H CB -0.421 29.299 29.762 -0.069 0.000 1.403 59 H HN 0.304 nan 8.280 nan 0.000 0.533 60 G N 0.466 109.224 108.800 -0.070 0.000 2.422 60 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 60 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 60 G C 1.571 176.438 174.900 -0.055 0.000 1.146 60 G CA 0.711 45.768 45.100 -0.072 0.000 0.769 60 G HN 0.401 nan 8.290 nan 0.000 0.547 61 K N -0.062 120.314 120.400 -0.040 0.000 2.002 61 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 61 K C 2.714 179.315 176.600 0.002 0.000 1.048 61 K CA 1.645 57.925 56.287 -0.012 0.000 0.930 61 K CB -0.578 31.918 32.500 -0.007 0.000 0.714 61 K HN 0.167 nan 8.250 nan 0.000 0.438 62 T N 1.824 116.368 114.554 -0.017 0.000 2.720 62 T HA -0.134 4.215 4.350 -0.000 0.000 0.268 62 T C 1.978 176.674 174.700 -0.007 0.000 1.037 62 T CA 1.317 63.424 62.100 0.012 0.000 1.144 62 T CB -0.251 68.663 68.868 0.077 0.000 0.864 62 T HN 0.095 nan 8.240 nan 0.000 0.444 63 I N 0.802 121.304 120.570 -0.114 0.000 2.226 63 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 63 I C 2.355 178.536 176.117 0.106 0.000 1.100 63 I CA 1.105 62.394 61.300 -0.019 0.000 1.374 63 I CB -0.270 37.705 38.000 -0.042 0.000 1.057 63 I HN 0.210 nan 8.210 nan 0.000 0.413 64 M N -0.322 119.350 119.600 0.119 0.000 2.319 64 M HA 0.018 4.498 4.480 -0.000 0.000 0.265 64 M C 2.421 178.874 176.300 0.256 0.000 1.068 64 M CA 1.338 56.780 55.300 0.237 0.000 1.118 64 M CB -1.760 30.923 32.600 0.138 0.000 1.395 64 M HN 0.331 nan 8.290 nan 0.000 0.435 65 G N 0.463 109.352 108.800 0.149 0.000 2.446 65 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 65 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 65 G C 1.582 176.551 174.900 0.115 0.000 1.168 65 G CA 1.082 46.259 45.100 0.128 0.000 0.771 65 G HN 0.533 nan 8.290 nan 0.000 0.551 66 G N 0.540 109.401 108.800 0.102 0.000 2.422 66 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 66 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 66 G C 1.770 176.687 174.900 0.028 0.000 1.140 66 G CA 0.559 45.698 45.100 0.065 0.000 0.775 66 G HN 0.426 nan 8.290 nan 0.000 0.545 67 L N 0.239 121.510 121.223 0.080 0.000 2.240 67 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 67 L C 2.860 179.616 176.870 -0.191 0.000 1.106 67 L CA 0.062 54.896 54.840 -0.010 0.000 0.793 67 L CB -0.120 42.043 42.059 0.174 0.000 0.927 67 L HN 0.076 nan 8.230 nan 0.000 0.446 68 V N -0.247 119.685 119.914 0.030 0.000 2.427 68 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 68 V C 2.141 178.189 176.094 -0.077 0.000 1.051 68 V CA 2.005 64.312 62.300 0.012 0.000 1.048 68 V CB -0.384 31.596 31.823 0.263 0.000 0.666 68 V HN 0.443 nan 8.190 nan 0.000 0.456 69 D N 0.298 120.680 120.400 -0.030 0.000 2.144 69 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 69 D C 2.138 178.392 176.300 -0.077 0.000 0.984 69 D CA 1.488 55.465 54.000 -0.038 0.000 0.834 69 D CB -0.104 40.688 40.800 -0.013 0.000 0.955 69 D HN 0.359 nan 8.370 nan 0.000 0.465 70 A N -0.050 122.710 122.820 -0.100 0.000 1.865 70 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 70 A C 2.569 180.117 177.584 -0.060 0.000 1.191 70 A CA 1.864 53.846 52.037 -0.091 0.000 0.623 70 A CB -1.010 17.914 19.000 -0.127 0.000 0.826 70 A HN 0.190 nan 8.150 nan 0.000 0.444 71 V N 0.023 119.812 119.914 -0.208 0.000 2.282 71 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 71 V C 3.079 179.059 176.094 -0.191 0.000 1.057 71 V CA 2.164 64.258 62.300 -0.344 0.000 1.032 71 V CB -1.418 29.997 31.823 -0.681 0.000 0.645 71 V HN 0.649 nan 8.190 nan 0.000 0.447 72 A N -0.297 122.440 122.820 -0.138 0.000 1.917 72 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 72 A C 2.165 179.710 177.584 -0.065 0.000 1.182 72 A CA 2.413 54.403 52.037 -0.079 0.000 0.633 72 A CB -0.531 18.439 19.000 -0.050 0.000 0.819 72 A HN 0.564 nan 8.150 nan 0.000 0.448 73 S N -0.885 114.776 115.700 -0.064 0.000 2.582 73 S HA 0.246 4.716 4.470 -0.000 0.000 0.234 73 S C 1.179 175.751 174.600 -0.046 0.000 0.961 73 S CA -0.146 58.023 58.200 -0.052 0.000 0.953 73 S CB -0.168 62.999 63.200 -0.053 0.000 0.800 73 S HN 0.515 nan 8.310 nan 0.000 0.471 74 I N 1.906 122.449 120.570 -0.044 0.000 2.399 74 I HA -0.268 3.902 4.170 -0.000 0.000 0.254 74 I C 1.397 177.500 176.117 -0.022 0.000 1.146 74 I CA 1.381 62.672 61.300 -0.016 0.000 1.412 74 I CB 0.079 38.054 38.000 -0.042 0.000 1.076 74 I HN 0.151 nan 8.210 nan 0.000 0.432 75 D N 0.209 120.589 120.400 -0.033 0.000 2.224 75 D HA -0.092 4.547 4.640 -0.000 0.000 0.205 75 D C 0.377 176.659 176.300 -0.029 0.000 0.965 75 D CA 1.114 55.097 54.000 -0.029 0.000 0.852 75 D CB -0.059 40.723 40.800 -0.029 0.000 0.947 75 D HN 0.286 nan 8.370 nan 0.000 0.494 76 D N -0.482 119.897 120.400 -0.035 0.000 2.381 76 D HA 0.136 4.776 4.640 -0.000 0.000 0.245 76 D C 0.891 177.160 176.300 -0.051 0.000 1.297 76 D CA -0.233 53.744 54.000 -0.039 0.000 0.931 76 D CB 0.305 41.085 40.800 -0.033 0.000 1.334 76 D HN -0.106 nan 8.370 nan 0.000 0.535 77 L N 1.834 123.019 121.223 -0.063 0.000 2.093 77 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 77 L C 1.872 178.685 176.870 -0.095 0.000 1.085 77 L CA 0.631 55.415 54.840 -0.092 0.000 0.755 77 L CB -0.153 41.828 42.059 -0.129 0.000 0.904 77 L HN 0.270 nan 8.230 nan 0.000 0.435 78 N N 0.425 119.077 118.700 -0.080 0.000 2.043 78 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 78 N C 1.854 177.327 175.510 -0.062 0.000 1.037 78 N CA 1.777 54.783 53.050 -0.072 0.000 0.851 78 N CB -0.457 37.998 38.487 -0.054 0.000 1.027 78 N HN 0.317 nan 8.380 nan 0.000 0.422 79 A N 0.118 122.908 122.820 -0.050 0.000 1.898 79 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 79 A C 2.331 179.889 177.584 -0.044 0.000 1.181 79 A CA 1.874 53.886 52.037 -0.042 0.000 0.620 79 A CB -1.116 17.863 19.000 -0.034 0.000 0.819 79 A HN 0.381 nan 8.150 nan 0.000 0.442 80 G N -0.756 108.014 108.800 -0.050 0.000 2.421 80 G HA2 0.046 4.006 3.960 -0.000 0.000 0.217 80 G HA3 0.046 4.006 3.960 -0.000 0.000 0.217 80 G C 1.187 176.056 174.900 -0.052 0.000 1.143 80 G CA 0.737 45.808 45.100 -0.048 0.000 0.784 80 G HN 0.425 nan 8.290 nan 0.000 0.541 81 L N 0.439 121.620 121.223 -0.070 0.000 2.741 81 L HA 0.319 4.659 4.340 -0.000 0.000 0.237 81 L C 1.958 178.793 176.870 -0.058 0.000 1.178 81 L CA -0.413 54.382 54.840 -0.074 0.000 0.973 81 L CB 0.404 42.387 42.059 -0.126 0.000 1.255 81 L HN 0.089 nan 8.230 nan 0.000 0.498 82 L N 0.838 122.033 121.223 -0.046 0.000 2.083 82 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 82 L C 2.592 179.450 176.870 -0.019 0.000 1.083 82 L CA 2.042 56.858 54.840 -0.040 0.000 0.752 82 L CB -0.314 41.722 42.059 -0.038 0.000 0.899 82 L HN 0.280 nan 8.230 nan 0.000 0.433 83 A N -0.955 121.863 122.820 -0.004 0.000 1.897 83 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 83 A C 2.222 179.837 177.584 0.051 0.000 1.181 83 A CA 1.530 53.578 52.037 0.017 0.000 0.620 83 A CB -0.715 18.297 19.000 0.020 0.000 0.821 83 A HN 0.441 nan 8.150 nan 0.000 0.443 84 L N -0.614 120.648 121.223 0.066 0.000 2.083 84 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 84 L C 2.919 179.905 176.870 0.194 0.000 1.083 84 L CA 1.458 56.396 54.840 0.163 0.000 0.752 84 L CB -0.442 41.688 42.059 0.117 0.000 0.899 84 L HN 0.512 nan 8.230 nan 0.000 0.433 85 S N -0.067 115.652 115.700 0.032 0.000 2.348 85 S HA -0.260 4.210 4.470 -0.000 0.000 0.221 85 S C 1.923 176.536 174.600 0.022 0.000 1.033 85 S CA 1.786 59.968 58.200 -0.029 0.000 1.010 85 S CB -0.109 63.032 63.200 -0.097 0.000 0.891 85 S HN 0.417 nan 8.310 nan 0.000 0.442 86 E N 0.664 120.882 120.200 0.029 0.000 2.086 86 E HA -0.172 4.178 4.350 -0.000 0.000 0.200 86 E C 1.917 178.591 176.600 0.123 0.000 1.012 86 E CA 1.496 57.935 56.400 0.065 0.000 0.812 86 E CB -0.654 29.057 29.700 0.019 0.000 0.743 86 E HN 0.456 nan 8.360 nan 0.000 0.453 87 L N -0.169 121.107 121.223 0.088 0.000 1.989 87 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 87 L C 2.033 178.896 176.870 -0.011 0.000 1.071 87 L CA 2.300 57.155 54.840 0.025 0.000 0.749 87 L CB -0.683 41.349 42.059 -0.043 0.000 0.890 87 L HN 0.282 nan 8.230 nan 0.000 0.431 88 H N -1.337 117.775 119.070 0.071 0.000 2.372 88 H HA 0.178 4.734 4.556 -0.000 0.000 0.301 88 H C 2.011 177.387 175.328 0.080 0.000 1.065 88 H CA 1.287 57.403 56.048 0.113 0.000 1.364 88 H CB -0.242 29.649 29.762 0.215 0.000 1.406 88 H HN 0.459 nan 8.280 nan 0.000 0.521 89 A N -0.471 122.386 122.820 0.061 0.000 1.975 89 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 89 A C 1.848 179.492 177.584 0.099 0.000 1.170 89 A CA 0.751 52.626 52.037 -0.270 0.000 0.656 89 A CB -0.354 18.142 19.000 -0.841 0.000 0.821 89 A HN 0.386 nan 8.150 nan 0.000 0.449 90 F N 0.161 120.113 119.950 0.003 0.000 2.298 90 F HA 0.062 4.589 4.527 -0.000 0.000 0.282 90 F C 2.445 178.273 175.800 0.047 0.000 1.045 90 F CA 1.926 59.956 58.000 0.050 0.000 1.280 90 F CB -0.225 38.791 39.000 0.025 0.000 1.114 90 F HN 0.134 nan 8.300 nan 0.000 0.546 91 T N 1.423 116.039 114.554 0.103 0.000 2.732 91 T HA -0.058 4.292 4.350 -0.000 0.000 0.261 91 T C 1.920 176.576 174.700 -0.074 0.000 1.040 91 T CA 1.780 63.879 62.100 -0.001 0.000 1.145 91 T CB -0.435 68.481 68.868 0.081 0.000 0.866 91 T HN 0.154 nan 8.240 nan 0.000 0.427 92 L N -0.032 121.175 121.223 -0.026 0.000 2.529 92 L HA 0.274 4.614 4.340 -0.000 0.000 0.223 92 L C 0.474 177.376 176.870 0.054 0.000 1.113 92 L CA -0.131 54.702 54.840 -0.012 0.000 0.861 92 L CB -0.126 41.913 42.059 -0.032 0.000 1.012 92 L HN 0.028 nan 8.230 nan 0.000 0.461 93 R N 0.409 120.951 120.500 0.070 0.000 3.333 93 R HA -0.128 4.212 4.340 -0.000 0.000 0.256 93 R C -0.612 175.817 176.300 0.215 0.000 1.010 93 R CA 0.194 56.381 56.100 0.144 0.000 0.680 93 R CB -2.741 27.581 30.300 0.037 0.000 1.102 93 R HN 0.087 nan 8.270 nan 0.000 0.440 94 V N 1.385 121.410 119.914 0.185 0.000 2.529 94 V HA -0.007 4.113 4.120 -0.000 0.000 0.292 94 V C 1.289 177.358 176.094 -0.041 0.000 1.028 94 V CA -0.240 62.017 62.300 -0.072 0.000 1.074 94 V CB 1.114 32.725 31.823 -0.353 0.000 0.958 94 V HN 0.175 nan 8.190 nan 0.000 0.481 95 D N 8.218 128.572 120.400 -0.077 0.000 2.417 95 D HA 0.069 4.709 4.640 -0.000 0.000 0.250 95 D C -1.172 174.970 176.300 -0.263 0.000 1.166 95 D CA -1.613 52.331 54.000 -0.094 0.000 0.881 95 D CB 1.845 42.645 40.800 -0.001 0.000 1.164 95 D HN 0.287 nan 8.370 nan 0.000 0.467 96 P HA -0.152 nan 4.420 nan 0.000 0.221 96 P C 0.957 178.222 177.300 -0.057 0.000 1.145 96 P CA 0.817 63.918 63.100 0.002 0.000 0.795 96 P CB 0.137 31.918 31.700 0.134 0.000 0.775 97 A N 0.507 123.271 122.820 -0.093 0.000 2.019 97 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 97 A C 2.151 179.666 177.584 -0.116 0.000 1.164 97 A CA 1.420 53.417 52.037 -0.067 0.000 0.644 97 A CB -1.145 17.826 19.000 -0.048 0.000 0.805 97 A HN 0.168 nan 8.150 nan 0.000 0.449 98 N N -0.688 117.870 118.700 -0.237 0.000 2.270 98 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 98 N C 1.234 176.626 175.510 -0.197 0.000 1.016 98 N CA 1.173 54.065 53.050 -0.264 0.000 0.870 98 N CB -0.447 37.799 38.487 -0.402 0.000 0.979 98 N HN 0.481 nan 8.380 nan 0.000 0.431 99 F N 2.312 122.242 119.950 -0.033 0.000 2.134 99 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 99 F C 2.405 178.188 175.800 -0.028 0.000 1.097 99 F CA 0.892 58.877 58.000 -0.026 0.000 1.264 99 F CB -0.593 38.400 39.000 -0.011 0.000 1.001 99 F HN 0.130 nan 8.300 nan 0.000 0.479 100 K N 0.670 121.156 120.400 0.142 0.000 2.211 100 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 100 K C 1.955 178.537 176.600 -0.030 0.000 1.050 100 K CA 1.574 57.897 56.287 0.061 0.000 0.945 100 K CB -0.693 31.835 32.500 0.046 0.000 0.732 100 K HN 0.285 nan 8.250 nan 0.000 0.451 101 I N 1.189 121.690 120.570 -0.116 0.000 2.163 101 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 101 I C 2.439 178.463 176.117 -0.153 0.000 1.081 101 I CA 0.674 61.798 61.300 -0.293 0.000 1.353 101 I CB -0.250 37.492 38.000 -0.431 0.000 1.054 101 I HN 0.120 nan 8.210 nan 0.000 0.407 102 L N 0.370 121.565 121.223 -0.047 0.000 2.017 102 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 102 L C 2.614 179.439 176.870 -0.076 0.000 1.073 102 L CA 1.861 56.702 54.840 0.002 0.000 0.745 102 L CB -0.701 41.414 42.059 0.094 0.000 0.894 102 L HN 0.096 nan 8.230 nan 0.000 0.432 103 S N -1.307 114.328 115.700 -0.109 0.000 2.365 103 S HA -0.314 4.156 4.470 -0.000 0.000 0.225 103 S C 1.958 176.342 174.600 -0.360 0.000 1.039 103 S CA 1.609 59.566 58.200 -0.404 0.000 1.033 103 S CB -0.664 62.417 63.200 -0.198 0.000 0.887 103 S HN 0.765 nan 8.310 nan 0.000 0.447 104 H N 0.476 119.428 119.070 -0.198 0.000 2.319 104 H HA -0.096 4.460 4.556 0.000 0.000 0.299 104 H C 2.168 177.449 175.328 -0.078 0.000 1.092 104 H CA 1.894 57.881 56.048 -0.102 0.000 1.302 104 H CB -0.707 29.020 29.762 -0.058 0.000 1.373 104 H HN 0.391 nan 8.280 nan 0.000 0.497 105 C N 0.007 119.234 119.300 -0.121 0.000 2.425 105 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 105 C C 2.901 177.808 174.990 -0.137 0.000 1.280 105 C CA 0.872 59.825 59.018 -0.107 0.000 1.744 105 C CB -1.026 26.735 27.740 0.035 0.000 1.989 105 C HN 0.595 nan 8.230 nan 0.000 0.491 106 I N 0.678 121.151 120.570 -0.163 0.000 2.179 106 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 106 I C 2.445 178.497 176.117 -0.107 0.000 1.088 106 I CA 1.569 62.790 61.300 -0.132 0.000 1.357 106 I CB -0.478 37.417 38.000 -0.175 0.000 1.051 106 I HN 0.321 nan 8.210 nan 0.000 0.409 107 L N -0.071 121.043 121.223 -0.183 0.000 2.042 107 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 107 L C 2.661 179.406 176.870 -0.207 0.000 1.076 107 L CA 1.116 55.941 54.840 -0.025 0.000 0.749 107 L CB -0.724 41.355 42.059 0.034 0.000 0.893 107 L HN 0.104 nan 8.230 nan 0.000 0.432 108 V N -0.228 119.503 119.914 -0.304 0.000 2.255 108 V HA -0.357 3.763 4.120 -0.000 0.000 0.247 108 V C 2.536 178.501 176.094 -0.216 0.000 1.051 108 V CA 2.178 64.295 62.300 -0.305 0.000 1.018 108 V CB -0.507 31.134 31.823 -0.302 0.000 0.641 108 V HN 0.462 nan 8.190 nan 0.000 0.445 109 Q N -0.141 119.579 119.800 -0.132 0.000 2.077 109 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 109 Q C 1.997 177.983 176.000 -0.024 0.000 0.989 109 Q CA 2.027 57.790 55.803 -0.066 0.000 0.853 109 Q CB -0.535 28.188 28.738 -0.024 0.000 0.907 109 Q HN 0.641 nan 8.270 nan 0.000 0.418 110 L N -0.537 120.697 121.223 0.018 0.000 2.131 110 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 110 L C 2.314 179.220 176.870 0.060 0.000 1.092 110 L CA 0.958 55.920 54.840 0.202 0.000 0.759 110 L CB -0.617 41.664 42.059 0.369 0.000 0.903 110 L HN 0.320 nan 8.230 nan 0.000 0.435 111 A N -0.047 122.459 122.820 -0.525 0.000 1.929 111 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 111 A C 2.293 179.701 177.584 -0.293 0.000 1.176 111 A CA 1.452 52.989 52.037 -0.833 0.000 0.628 111 A CB -0.741 17.626 19.000 -1.055 0.000 0.816 111 A HN 0.301 nan 8.150 nan 0.000 0.444 112 V N -2.248 117.546 119.914 -0.201 0.000 2.626 112 V HA -0.143 3.977 4.120 -0.000 0.000 0.252 112 V C 1.706 177.729 176.094 -0.120 0.000 1.067 112 V CA 2.312 64.534 62.300 -0.130 0.000 1.081 112 V CB -0.644 31.117 31.823 -0.104 0.000 0.686 112 V HN 0.523 nan 8.190 nan 0.000 0.468 113 K N -0.771 119.561 120.400 -0.113 0.000 2.335 113 K HA 0.309 4.629 4.320 -0.000 0.000 0.195 113 K C 0.413 176.730 176.600 -0.472 0.000 1.058 113 K CA 0.531 56.648 56.287 -0.284 0.000 0.988 113 K CB 0.294 32.616 32.500 -0.297 0.000 0.880 113 K HN 0.546 nan 8.250 nan 0.000 0.513 114 F N 1.563 121.529 119.950 0.028 0.000 2.761 114 F HA 0.236 4.763 4.527 -0.000 0.000 0.367 114 F C -1.884 174.028 175.800 0.187 0.000 1.386 114 F CA -2.053 56.018 58.000 0.118 0.000 1.177 114 F CB 0.996 40.109 39.000 0.189 0.000 1.092 114 F HN -0.118 nan 8.300 nan 0.000 0.517 115 P HA -0.235 nan 4.420 nan 0.000 0.216 115 P C 1.182 178.634 177.300 0.253 0.000 1.150 115 P CA 1.664 64.854 63.100 0.151 0.000 0.843 115 P CB 0.267 31.998 31.700 0.052 0.000 0.787 116 K N -0.819 119.716 120.400 0.225 0.000 2.288 116 K HA -0.079 4.241 4.320 -0.000 0.000 0.201 116 K C 1.479 178.216 176.600 0.227 0.000 1.048 116 K CA 0.902 57.305 56.287 0.193 0.000 0.956 116 K CB -0.307 32.277 32.500 0.139 0.000 0.746 116 K HN 0.089 nan 8.250 nan 0.000 0.461 117 D N 0.136 120.733 120.400 0.328 0.000 2.269 117 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 117 D C 0.068 176.464 176.300 0.160 0.000 0.963 117 D CA 0.769 54.920 54.000 0.253 0.000 0.864 117 D CB 0.042 41.002 40.800 0.267 0.000 0.936 117 D HN 0.039 nan 8.370 nan 0.000 0.505 118 F N 1.536 121.593 119.950 0.178 0.000 2.669 118 F HA 0.126 4.653 4.527 -0.000 0.000 0.353 118 F C 1.082 176.944 175.800 0.104 0.000 1.192 118 F CA -0.464 57.624 58.000 0.147 0.000 1.317 118 F CB -0.657 38.422 39.000 0.130 0.000 1.652 118 F HN -0.283 nan 8.300 nan 0.000 0.608 119 T N -1.520 113.100 114.554 0.110 0.000 2.868 119 T HA 0.177 4.527 4.350 -0.000 0.000 0.292 119 T C -1.420 173.329 174.700 0.082 0.000 1.028 119 T CA -1.714 60.436 62.100 0.084 0.000 1.059 119 T CB 1.317 70.199 68.868 0.023 0.000 0.991 119 T HN 0.031 nan 8.240 nan 0.000 0.531 120 P HA -0.136 nan 4.420 nan 0.000 0.216 120 P C 1.348 178.639 177.300 -0.014 0.000 1.154 120 P CA 1.289 64.419 63.100 0.051 0.000 0.865 120 P CB 0.118 31.830 31.700 0.021 0.000 0.789 121 E N -0.813 119.361 120.200 -0.045 0.000 2.047 121 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 121 E C 2.086 178.586 176.600 -0.166 0.000 0.987 121 E CA 0.643 56.994 56.400 -0.081 0.000 0.799 121 E CB -0.565 29.097 29.700 -0.064 0.000 0.752 121 E HN -0.119 nan 8.360 nan 0.000 0.449 122 V N 0.503 120.265 119.914 -0.254 0.000 2.332 122 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 122 V C 2.186 177.706 176.094 -0.956 0.000 1.055 122 V CA 2.405 64.351 62.300 -0.590 0.000 1.038 122 V CB -0.477 31.008 31.823 -0.564 0.000 0.651 122 V HN 0.461 nan 8.190 nan 0.000 0.450 123 H N -1.076 117.625 119.070 -0.615 0.000 2.387 123 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 123 H C 2.210 177.475 175.328 -0.104 0.000 1.090 123 H CA 1.693 57.570 56.048 -0.285 0.000 1.332 123 H CB 0.161 29.953 29.762 0.050 0.000 1.386 123 H HN 0.360 nan 8.280 nan 0.000 0.516 124 L N 0.468 121.681 121.223 -0.017 0.000 2.046 124 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 124 L C 2.232 179.122 176.870 0.032 0.000 1.077 124 L CA 1.869 56.701 54.840 -0.015 0.000 0.747 124 L CB -0.859 41.168 42.059 -0.052 0.000 0.896 124 L HN 0.152 nan 8.230 nan 0.000 0.432 125 S N -1.194 114.473 115.700 -0.056 0.000 2.383 125 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 125 S C 1.830 176.544 174.600 0.191 0.000 1.026 125 S CA 1.175 59.378 58.200 0.006 0.000 0.981 125 S CB -0.503 62.648 63.200 -0.081 0.000 0.818 125 S HN 0.512 nan 8.310 nan 0.000 0.472 126 Y N 1.780 122.161 120.300 0.134 0.000 2.181 126 Y HA -0.089 4.461 4.550 -0.000 0.000 0.288 126 Y C 2.362 178.524 175.900 0.435 0.000 1.146 126 Y CA 0.375 58.623 58.100 0.247 0.000 1.164 126 Y CB -1.324 37.264 38.460 0.214 0.000 0.982 126 Y HN 0.300 nan 8.280 nan 0.000 0.515 127 D N -0.163 120.565 120.400 0.548 0.000 2.097 127 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 127 D C 2.006 178.489 176.300 0.305 0.000 0.989 127 D CA 1.522 55.790 54.000 0.446 0.000 0.827 127 D CB 0.061 41.069 40.800 0.347 0.000 0.966 127 D HN 0.164 nan 8.370 nan 0.000 0.456 128 K N -0.650 119.882 120.400 0.219 0.000 2.044 128 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 128 K C 2.055 178.738 176.600 0.138 0.000 1.049 128 K CA 1.184 57.556 56.287 0.141 0.000 0.927 128 K CB -0.400 32.161 32.500 0.101 0.000 0.713 128 K HN 0.214 nan 8.250 nan 0.000 0.443 129 F N 0.937 120.897 119.950 0.018 0.000 2.069 129 F HA -0.227 4.301 4.527 0.000 0.000 0.298 129 F C 1.813 177.513 175.800 -0.167 0.000 1.113 129 F CA 1.522 59.444 58.000 -0.130 0.000 1.214 129 F CB -0.408 38.445 39.000 -0.244 0.000 0.978 129 F HN -0.106 nan 8.300 nan 0.000 0.474 130 F N -0.103 119.790 119.950 -0.094 0.000 2.186 130 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 130 F C 2.992 178.689 175.800 -0.172 0.000 1.090 130 F CA 1.508 59.382 58.000 -0.210 0.000 1.307 130 F CB -1.307 37.709 39.000 0.027 0.000 1.019 130 F HN 0.074 nan 8.300 nan 0.000 0.489 131 S N -0.068 115.692 115.700 0.099 0.000 2.370 131 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 131 S C 2.310 176.874 174.600 -0.060 0.000 1.033 131 S CA 1.320 59.544 58.200 0.041 0.000 1.011 131 S CB -0.515 62.725 63.200 0.067 0.000 0.852 131 S HN 0.301 nan 8.310 nan 0.000 0.457 132 A N 0.581 123.326 122.820 -0.124 0.000 1.929 132 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 132 A C 2.308 179.731 177.584 -0.268 0.000 1.176 132 A CA 1.445 53.383 52.037 -0.164 0.000 0.628 132 A CB -0.864 18.057 19.000 -0.132 0.000 0.816 132 A HN 0.444 nan 8.150 nan 0.000 0.444 133 V N 0.061 119.716 119.914 -0.432 0.000 2.255 133 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 133 V C 3.080 178.945 176.094 -0.381 0.000 1.051 133 V CA 2.103 64.121 62.300 -0.471 0.000 1.018 133 V CB -1.307 30.128 31.823 -0.645 0.000 0.641 133 V HN 0.606 nan 8.190 nan 0.000 0.445 134 A N -0.322 122.316 122.820 -0.305 0.000 1.908 134 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 134 A C 2.380 179.812 177.584 -0.252 0.000 1.181 134 A CA 1.957 53.787 52.037 -0.346 0.000 0.627 134 A CB -0.528 18.432 19.000 -0.067 0.000 0.818 134 A HN 0.511 nan 8.150 nan 0.000 0.445 135 R N -0.681 119.736 120.500 -0.138 0.000 2.081 135 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 135 R C 2.534 178.760 176.300 -0.123 0.000 1.131 135 R CA 1.157 57.210 56.100 -0.078 0.000 0.960 135 R CB -0.491 29.783 30.300 -0.043 0.000 0.856 135 R HN 0.525 nan 8.270 nan 0.000 0.436 136 A N 1.383 124.097 122.820 -0.178 0.000 1.883 136 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 136 A C 2.150 179.599 177.584 -0.225 0.000 1.186 136 A CA 1.330 53.258 52.037 -0.182 0.000 0.624 136 A CB -0.657 18.222 19.000 -0.202 0.000 0.822 136 A HN 0.209 nan 8.150 nan 0.000 0.444 137 L N -1.041 119.968 121.223 -0.358 0.000 2.275 137 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 137 L C 2.769 179.385 176.870 -0.424 0.000 1.119 137 L CA 0.775 55.330 54.840 -0.475 0.000 0.790 137 L CB -0.416 41.090 42.059 -0.921 0.000 0.919 137 L HN 0.462 nan 8.230 nan 0.000 0.443 138 A N -0.994 121.653 122.820 -0.289 0.000 2.208 138 A HA -0.069 4.251 4.320 -0.000 0.000 0.209 138 A C 2.057 179.590 177.584 -0.084 0.000 1.161 138 A CA 0.394 52.339 52.037 -0.153 0.000 0.782 138 A CB -0.144 19.020 19.000 0.273 0.000 0.816 138 A HN 0.231 nan 8.150 nan 0.000 0.477 139 E N 0.818 120.961 120.200 -0.095 0.000 2.086 139 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 139 E C 0.821 177.415 176.600 -0.010 0.000 1.012 139 E CA 1.042 57.421 56.400 -0.034 0.000 0.812 139 E CB -0.080 29.588 29.700 -0.054 0.000 0.743 139 E HN 0.326 nan 8.360 nan 0.000 0.453 140 K N 0.106 120.470 120.400 -0.060 0.000 2.469 140 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 140 K C 1.500 178.161 176.600 0.101 0.000 1.028 140 K CA -0.110 56.175 56.287 -0.003 0.000 1.170 140 K CB -0.323 32.167 32.500 -0.018 0.000 0.874 140 K HN 0.333 nan 8.250 nan 0.000 0.507 141 Y N 1.483 121.866 120.300 0.138 0.000 2.114 141 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 141 Y C 1.331 177.326 175.900 0.158 0.000 1.143 141 Y CA 0.894 59.088 58.100 0.157 0.000 1.135 141 Y CB 0.373 38.906 38.460 0.120 0.000 0.980 141 Y HN 0.144 nan 8.280 nan 0.000 0.499 142 R N 0.000 120.671 120.500 0.284 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 142 R CA 0.000 56.211 56.100 0.185 0.000 0.921 142 R CB 0.000 30.392 30.300 0.153 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535