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 3ms1_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGITID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 1.534 121.948 120.400 0.023 0.000 2.322 2 K HA 0.660 4.980 4.320 -0.000 0.000 0.283 2 K C -0.482 176.128 176.600 0.017 0.000 1.042 2 K CA -0.648 55.651 56.287 0.021 0.000 0.958 2 K CB 0.978 33.487 32.500 0.015 0.000 0.984 2 K HN 0.539 nan 8.250 nan 0.000 0.473 3 V N -0.363 119.563 119.914 0.020 0.000 3.159 3 V HA 0.630 4.750 4.120 -0.000 0.000 0.308 3 V C -1.195 174.906 176.094 0.011 0.000 1.190 3 V CA -1.268 61.039 62.300 0.011 0.000 1.037 3 V CB 1.718 33.547 31.823 0.010 0.000 1.060 3 V HN 0.821 nan 8.190 nan 0.000 0.437 4 I N 3.449 124.020 120.570 0.002 0.000 2.448 4 I HA 0.539 4.709 4.170 -0.000 0.000 0.281 4 I C -0.448 175.666 176.117 -0.004 0.000 1.027 4 I CA -0.871 60.431 61.300 0.002 0.000 1.111 4 I CB 1.223 39.222 38.000 -0.001 0.000 1.236 4 I HN 0.822 nan 8.210 nan 0.000 0.452 5 L N 6.437 127.661 121.223 0.002 0.000 2.315 5 L HA 0.459 4.799 4.340 -0.000 0.000 0.283 5 L C 0.068 176.936 176.870 -0.004 0.000 1.089 5 L CA -0.587 54.252 54.840 -0.002 0.000 0.833 5 L CB 0.518 42.585 42.059 0.013 0.000 1.170 5 L HN 0.712 nan 8.230 nan 0.000 0.442 6 L N 0.794 122.008 121.223 -0.014 0.000 2.990 6 L HA 0.663 5.003 4.340 -0.000 0.000 0.231 6 L C -0.228 176.634 176.870 -0.014 0.000 1.341 6 L CA -0.117 54.716 54.840 -0.013 0.000 1.208 6 L CB -0.282 41.766 42.059 -0.017 0.000 1.571 6 L HN 0.808 nan 8.230 nan 0.000 0.453 7 E N 0.967 121.163 120.200 -0.007 0.000 2.478 7 E HA 0.358 4.708 4.350 -0.000 0.000 0.293 7 E C -3.011 173.593 176.600 0.008 0.000 1.011 7 E CA -1.316 55.081 56.400 -0.005 0.000 0.834 7 E CB 2.005 31.696 29.700 -0.015 0.000 1.226 7 E HN -0.022 nan 8.360 nan 0.000 0.419 8 P HA 0.107 nan 4.420 nan 0.000 0.263 8 P C -0.561 176.757 177.300 0.029 0.000 1.247 8 P CA 0.324 63.434 63.100 0.017 0.000 0.876 8 P CB -0.002 31.706 31.700 0.013 0.000 0.928 9 L N 3.179 124.427 121.223 0.041 0.000 2.322 9 L HA 0.246 4.586 4.340 -0.000 0.000 0.279 9 L C 1.807 178.713 176.870 0.060 0.000 1.036 9 L CA -0.948 53.930 54.840 0.064 0.000 0.807 9 L CB 1.201 43.314 42.059 0.091 0.000 1.226 9 L HN 0.204 nan 8.230 nan 0.000 0.433 10 E N 1.610 121.850 120.200 0.066 0.000 1.992 10 E HA -0.230 4.120 4.350 -0.000 0.000 0.202 10 E C 1.298 177.922 176.600 0.040 0.000 1.007 10 E CA 1.521 57.949 56.400 0.047 0.000 0.857 10 E CB -0.319 29.408 29.700 0.045 0.000 0.796 10 E HN 0.680 nan 8.360 nan 0.000 0.486 11 N N 0.553 119.277 118.700 0.040 0.000 2.223 11 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 11 N C 1.620 177.151 175.510 0.034 0.000 1.016 11 N CA 0.669 53.732 53.050 0.021 0.000 0.863 11 N CB -0.040 38.441 38.487 -0.009 0.000 0.983 11 N HN -0.011 nan 8.380 nan 0.000 0.429 12 L N -1.063 120.199 121.223 0.066 0.000 1.947 12 L HA 0.292 4.632 4.340 -0.000 0.000 0.211 12 L C 1.486 178.386 176.870 0.050 0.000 1.098 12 L CA 1.812 56.696 54.840 0.074 0.000 0.767 12 L CB -1.809 40.320 42.059 0.116 0.000 0.891 12 L HN 0.352 nan 8.230 nan 0.000 0.436 13 G N -1.904 106.925 108.800 0.047 0.000 2.320 13 G HA2 0.232 4.192 3.960 -0.000 0.000 0.296 13 G HA3 0.232 4.192 3.960 -0.000 0.000 0.296 13 G C -1.659 173.258 174.900 0.029 0.000 1.306 13 G CA -0.675 44.444 45.100 0.033 0.000 0.836 13 G HN 0.126 nan 8.290 nan 0.000 0.517 14 D N -0.601 119.812 120.400 0.021 0.000 2.369 14 D HA 0.379 5.019 4.640 -0.000 0.000 0.241 14 D C 1.222 177.530 176.300 0.014 0.000 1.271 14 D CA -0.146 53.864 54.000 0.016 0.000 0.942 14 D CB 0.831 41.638 40.800 0.011 0.000 1.129 14 D HN 0.275 nan 8.370 nan 0.000 0.476 15 V N 0.044 119.963 119.914 0.010 0.000 2.999 15 V HA 0.315 4.435 4.120 -0.000 0.000 0.307 15 V C 1.810 177.908 176.094 0.006 0.000 1.084 15 V CA 1.079 63.383 62.300 0.006 0.000 1.155 15 V CB 0.540 32.364 31.823 0.002 0.000 0.975 15 V HN 0.905 nan 8.190 nan 0.000 0.490 16 G N 2.101 110.904 108.800 0.005 0.000 2.284 16 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.261 16 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.261 16 G C 0.267 175.171 174.900 0.008 0.000 0.997 16 G CA 0.467 45.570 45.100 0.005 0.000 0.621 16 G HN 0.725 nan 8.290 nan 0.000 0.534 17 Q N -0.033 119.773 119.800 0.011 0.000 2.421 17 Q HA 0.494 4.834 4.340 -0.000 0.000 0.255 17 Q C -0.083 175.926 176.000 0.015 0.000 1.013 17 Q CA -0.001 55.811 55.803 0.014 0.000 0.895 17 Q CB 1.814 30.562 28.738 0.017 0.000 1.271 17 Q HN 0.217 nan 8.270 nan 0.000 0.460 18 V N 2.669 122.593 119.914 0.016 0.000 2.384 18 V HA 0.474 4.594 4.120 -0.000 0.000 0.287 18 V C -0.661 175.446 176.094 0.022 0.000 1.020 18 V CA -0.548 61.763 62.300 0.017 0.000 0.850 18 V CB 1.595 33.426 31.823 0.013 0.000 0.987 18 V HN 0.514 nan 8.190 nan 0.000 0.436 19 V N 4.182 124.113 119.914 0.029 0.000 2.711 19 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 19 V C -1.245 174.875 176.094 0.044 0.000 1.097 19 V CA -0.551 61.770 62.300 0.036 0.000 0.906 19 V CB 2.391 34.240 31.823 0.043 0.000 1.015 19 V HN 0.913 nan 8.190 nan 0.000 0.427 20 D N 5.119 125.543 120.400 0.039 0.000 2.348 20 D HA 0.504 5.144 4.640 -0.000 0.000 0.253 20 D C 0.198 176.533 176.300 0.058 0.000 1.161 20 D CA 0.528 54.554 54.000 0.043 0.000 0.876 20 D CB 1.665 42.483 40.800 0.031 0.000 1.160 20 D HN 0.745 nan 8.370 nan 0.000 0.459 21 V N -0.764 119.199 119.914 0.082 0.000 3.164 21 V HA 0.543 4.663 4.120 -0.000 0.000 0.313 21 V C -0.040 176.118 176.094 0.106 0.000 1.188 21 V CA -1.223 61.145 62.300 0.113 0.000 1.058 21 V CB 1.407 33.368 31.823 0.230 0.000 1.110 21 V HN 0.238 nan 8.190 nan 0.000 0.453 22 K N 1.351 121.821 120.400 0.116 0.000 2.436 22 K HA 0.228 4.548 4.320 -0.000 0.000 0.275 22 K C -1.842 174.829 176.600 0.119 0.000 0.999 22 K CA -0.775 55.569 56.287 0.095 0.000 0.980 22 K CB 0.785 33.328 32.500 0.072 0.000 0.919 22 K HN 0.508 nan 8.250 nan 0.000 0.484 23 P HA -0.211 nan 4.420 nan 0.000 0.213 23 P C 1.293 178.637 177.300 0.074 0.000 1.170 23 P CA 1.444 64.581 63.100 0.062 0.000 0.902 23 P CB 0.043 31.768 31.700 0.043 0.000 0.789 24 G N -1.521 107.329 108.800 0.083 0.000 2.440 24 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 24 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 24 G C 1.622 176.601 174.900 0.132 0.000 1.154 24 G CA 0.722 45.875 45.100 0.087 0.000 0.767 24 G HN 0.283 nan 8.290 nan 0.000 0.552 25 Y N 1.637 121.958 120.300 0.034 0.000 2.207 25 Y HA -0.038 4.512 4.550 -0.000 0.000 0.287 25 Y C 2.811 178.780 175.900 0.116 0.000 1.156 25 Y CA 1.515 59.648 58.100 0.054 0.000 1.182 25 Y CB 0.064 38.540 38.460 0.027 0.000 0.979 25 Y HN 0.263 nan 8.280 nan 0.000 0.521 26 A N 0.073 122.875 122.820 -0.031 0.000 1.943 26 A HA -0.004 4.316 4.320 -0.000 0.000 0.213 26 A C 2.213 179.762 177.584 -0.059 0.000 1.181 26 A CA 0.791 52.761 52.037 -0.112 0.000 0.653 26 A CB -0.513 18.469 19.000 -0.030 0.000 0.833 26 A HN 0.460 nan 8.150 nan 0.000 0.451 27 R N -0.537 119.960 120.500 -0.005 0.000 2.148 27 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 27 R C -0.209 176.094 176.300 0.005 0.000 1.088 27 R CA 1.280 57.380 56.100 0.001 0.000 0.985 27 R CB 0.060 30.370 30.300 0.018 0.000 0.880 27 R HN 0.373 nan 8.270 nan 0.000 0.451 28 N N -1.025 117.692 118.700 0.027 0.000 2.517 28 N HA 0.067 4.807 4.740 -0.000 0.000 0.285 28 N C -1.087 174.498 175.510 0.125 0.000 1.528 28 N CA -0.015 53.067 53.050 0.054 0.000 0.892 28 N CB 1.108 39.632 38.487 0.061 0.000 1.356 28 N HN 0.224 nan 8.380 nan 0.000 0.495 29 Y N -0.779 119.452 120.300 -0.115 0.000 3.222 29 Y HA 0.232 4.782 4.550 -0.000 0.000 0.175 29 Y C 0.886 176.666 175.900 -0.199 0.000 1.017 29 Y CA 0.048 58.062 58.100 -0.144 0.000 1.751 29 Y CB -0.217 38.147 38.460 -0.160 0.000 1.390 29 Y HN -0.108 nan 8.280 nan 0.000 0.326 30 L N 0.272 121.310 121.223 -0.309 0.000 1.961 30 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 30 L C 2.151 178.880 176.870 -0.236 0.000 1.075 30 L CA 1.756 56.387 54.840 -0.348 0.000 0.749 30 L CB -0.839 41.032 42.059 -0.313 0.000 0.890 30 L HN 0.382 nan 8.230 nan 0.000 0.433 31 L N 0.453 121.582 121.223 -0.157 0.000 2.013 31 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 31 L C -0.343 176.464 176.870 -0.105 0.000 1.073 31 L CA 2.248 57.025 54.840 -0.106 0.000 0.753 31 L CB -1.664 40.354 42.059 -0.068 0.000 0.890 31 L HN 0.065 nan 8.230 nan 0.000 0.432 32 P HA -0.156 nan 4.420 nan 0.000 0.214 32 P C 1.058 178.289 177.300 -0.115 0.000 1.163 32 P CA 1.555 64.603 63.100 -0.087 0.000 0.883 32 P CB -0.180 31.481 31.700 -0.065 0.000 0.788 33 R N -1.031 119.357 120.500 -0.186 0.000 2.346 33 R HA 0.166 4.506 4.340 -0.000 0.000 0.199 33 R C 0.872 177.069 176.300 -0.172 0.000 1.015 33 R CA 0.791 56.768 56.100 -0.204 0.000 1.058 33 R CB -0.912 29.181 30.300 -0.345 0.000 0.921 33 R HN 0.226 nan 8.270 nan 0.000 0.475 34 G N 1.537 110.250 108.800 -0.144 0.000 2.298 34 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.287 34 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.287 34 G C 0.433 175.264 174.900 -0.114 0.000 1.075 34 G CA -0.045 44.990 45.100 -0.108 0.000 0.960 34 G HN 0.337 nan 8.290 nan 0.000 0.502 35 L N -1.411 119.724 121.223 -0.146 0.000 2.470 35 L HA 0.616 4.956 4.340 -0.000 0.000 0.219 35 L C 1.507 178.327 176.870 -0.084 0.000 1.071 35 L CA 1.110 55.875 54.840 -0.125 0.000 0.850 35 L CB 0.017 41.967 42.059 -0.181 0.000 1.040 35 L HN 0.683 nan 8.230 nan 0.000 0.475 36 A N -0.763 122.004 122.820 -0.088 0.000 2.529 36 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 36 A C -1.498 176.054 177.584 -0.053 0.000 1.205 36 A CA -0.422 51.581 52.037 -0.057 0.000 0.671 36 A CB 1.737 20.707 19.000 -0.050 0.000 1.301 36 A HN -0.224 nan 8.150 nan 0.000 0.450 37 V N 0.203 120.096 119.914 -0.035 0.000 2.888 37 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 37 V C -0.788 175.294 176.094 -0.019 0.000 1.114 37 V CA -0.609 61.674 62.300 -0.030 0.000 0.940 37 V CB 1.731 33.540 31.823 -0.024 0.000 1.021 37 V HN 1.007 nan 8.190 nan 0.000 0.426 38 L N 3.939 125.151 121.223 -0.017 0.000 2.660 38 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 38 L C 1.066 177.933 176.870 -0.005 0.000 1.194 38 L CA 0.656 55.490 54.840 -0.009 0.000 0.945 38 L CB 0.460 42.514 42.059 -0.008 0.000 1.212 38 L HN 0.889 nan 8.230 nan 0.000 0.490 39 A N 4.148 126.968 122.820 -0.000 0.000 3.051 39 A HA 0.284 4.604 4.320 -0.000 0.000 0.257 39 A C 0.913 178.498 177.584 0.002 0.000 1.785 39 A CA 0.163 52.201 52.037 0.001 0.000 1.420 39 A CB -1.593 17.410 19.000 0.005 0.000 1.063 39 A HN 0.874 nan 8.150 nan 0.000 0.630 40 T N -2.546 112.008 114.554 -0.000 0.000 2.748 40 T HA 0.092 4.442 4.350 -0.000 0.000 0.304 40 T C 0.945 175.645 174.700 0.001 0.000 1.041 40 T CA 0.328 62.428 62.100 0.000 0.000 1.033 40 T CB 0.668 69.536 68.868 -0.001 0.000 0.995 40 T HN 0.577 nan 8.240 nan 0.000 0.536 41 E N -0.120 120.081 120.200 0.001 0.000 2.265 41 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 41 E C 2.100 178.701 176.600 0.001 0.000 0.996 41 E CA 1.049 57.450 56.400 0.001 0.000 0.832 41 E CB -0.227 29.474 29.700 0.002 0.000 0.756 41 E HN 0.708 nan 8.360 nan 0.000 0.491 42 S N 0.228 115.928 115.700 -0.000 0.000 2.371 42 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 42 S C 1.611 176.210 174.600 -0.001 0.000 1.029 42 S CA 1.321 59.520 58.200 -0.001 0.000 0.978 42 S CB -0.147 63.052 63.200 -0.002 0.000 0.833 42 S HN 0.322 nan 8.310 nan 0.000 0.466 43 N N 1.600 120.298 118.700 -0.002 0.000 2.250 43 N HA 0.122 4.862 4.740 -0.000 0.000 0.181 43 N C 1.724 177.234 175.510 -0.001 0.000 1.017 43 N CA 0.808 53.857 53.050 -0.002 0.000 0.866 43 N CB -0.627 37.858 38.487 -0.004 0.000 0.985 43 N HN 0.378 nan 8.380 nan 0.000 0.429 44 L N 0.787 122.010 121.223 0.000 0.000 2.042 44 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 44 L C 2.167 179.038 176.870 0.001 0.000 1.076 44 L CA 1.139 55.980 54.840 0.002 0.000 0.749 44 L CB -0.344 41.717 42.059 0.003 0.000 0.893 44 L HN 0.089 nan 8.230 nan 0.000 0.432 45 K N 0.355 120.755 120.400 0.001 0.000 2.026 45 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 45 K C 2.153 178.753 176.600 0.001 0.000 1.048 45 K CA 1.549 57.836 56.287 0.001 0.000 0.929 45 K CB -0.549 31.951 32.500 0.001 0.000 0.713 45 K HN 0.277 nan 8.250 nan 0.000 0.439 46 A N 1.042 123.861 122.820 -0.000 0.000 2.125 46 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 46 A C 2.069 179.653 177.584 -0.001 0.000 1.156 46 A CA 0.924 52.960 52.037 -0.001 0.000 0.671 46 A CB -0.310 18.689 19.000 -0.002 0.000 0.794 46 A HN 0.190 nan 8.150 nan 0.000 0.459 47 L N -0.696 120.527 121.223 0.000 0.000 2.249 47 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 47 L C 1.920 178.791 176.870 0.002 0.000 1.090 47 L CA 1.484 56.325 54.840 0.001 0.000 0.802 47 L CB -0.397 41.663 42.059 0.001 0.000 0.947 47 L HN 0.271 nan 8.230 nan 0.000 0.453 48 E N 0.141 120.342 120.200 0.002 0.000 2.265 48 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 48 E C 2.109 178.711 176.600 0.003 0.000 0.996 48 E CA 1.050 57.451 56.400 0.003 0.000 0.832 48 E CB -0.299 29.403 29.700 0.003 0.000 0.756 48 E HN 0.599 nan 8.360 nan 0.000 0.491 49 A N 1.749 124.570 122.820 0.002 0.000 1.855 49 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 49 A C 2.170 179.756 177.584 0.003 0.000 1.191 49 A CA 1.102 53.141 52.037 0.002 0.000 0.613 49 A CB -0.383 18.618 19.000 0.001 0.000 0.829 49 A HN 0.098 nan 8.150 nan 0.000 0.442 50 R N -0.503 119.999 120.500 0.002 0.000 2.127 50 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 50 R C 1.872 178.175 176.300 0.004 0.000 1.134 50 R CA 1.318 57.419 56.100 0.002 0.000 0.975 50 R CB -0.475 29.825 30.300 0.001 0.000 0.865 50 R HN 0.452 nan 8.270 nan 0.000 0.447 51 I N 0.778 121.351 120.570 0.004 0.000 2.141 51 I HA -0.191 3.979 4.170 -0.000 0.000 0.236 51 I C 2.366 178.487 176.117 0.007 0.000 1.071 51 I CA 1.377 62.681 61.300 0.006 0.000 1.345 51 I CB -0.966 37.037 38.000 0.006 0.000 1.066 51 I HN 0.111 nan 8.210 nan 0.000 0.406 52 R N 0.771 121.275 120.500 0.006 0.000 2.096 52 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 52 R C 2.378 178.683 176.300 0.008 0.000 1.127 52 R CA 1.544 57.648 56.100 0.007 0.000 0.968 52 R CB -0.443 29.860 30.300 0.005 0.000 0.861 52 R HN 0.397 nan 8.270 nan 0.000 0.440 53 A N 0.982 123.806 122.820 0.007 0.000 1.845 53 A HA -0.257 4.063 4.320 -0.000 0.000 0.215 53 A C 2.103 179.693 177.584 0.010 0.000 1.195 53 A CA 1.498 53.539 52.037 0.008 0.000 0.616 53 A CB -0.662 18.342 19.000 0.006 0.000 0.832 53 A HN 0.374 nan 8.150 nan 0.000 0.443 54 Q N -0.685 119.121 119.800 0.010 0.000 2.226 54 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 54 Q C 2.105 178.116 176.000 0.018 0.000 0.975 54 Q CA 1.214 57.025 55.803 0.013 0.000 0.866 54 Q CB -0.307 28.436 28.738 0.009 0.000 0.915 54 Q HN 0.631 nan 8.270 nan 0.000 0.440 55 A N 2.325 125.154 122.820 0.016 0.000 1.828 55 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 55 A C 1.945 179.541 177.584 0.021 0.000 1.203 55 A CA 1.980 54.028 52.037 0.018 0.000 0.614 55 A CB -0.638 18.369 19.000 0.013 0.000 0.844 55 A HN 0.522 nan 8.150 nan 0.000 0.445 56 K N -0.505 119.904 120.400 0.015 0.000 2.504 56 K HA -0.026 4.294 4.320 -0.000 0.000 0.195 56 K C 1.940 178.551 176.600 0.019 0.000 1.036 56 K CA 1.060 57.355 56.287 0.014 0.000 0.984 56 K CB -0.126 32.380 32.500 0.009 0.000 0.788 56 K HN 0.411 nan 8.250 nan 0.000 0.488 57 R N 1.233 121.747 120.500 0.022 0.000 2.062 57 R HA 0.034 4.374 4.340 -0.000 0.000 0.229 57 R C 2.037 178.363 176.300 0.042 0.000 1.128 57 R CA 1.076 57.191 56.100 0.026 0.000 0.960 57 R CB -0.093 30.220 30.300 0.021 0.000 0.855 57 R HN 0.243 nan 8.270 nan 0.000 0.432 58 L N -0.372 120.884 121.223 0.054 0.000 2.307 58 L HA 0.155 4.495 4.340 -0.000 0.000 0.211 58 L C 2.444 179.380 176.870 0.109 0.000 1.099 58 L CA 0.567 55.469 54.840 0.103 0.000 0.816 58 L CB -0.241 41.878 42.059 0.100 0.000 0.952 58 L HN 0.249 nan 8.230 nan 0.000 0.455 59 A N 0.004 122.856 122.820 0.052 0.000 2.015 59 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 59 A C 2.226 179.806 177.584 -0.008 0.000 1.163 59 A CA 1.496 53.541 52.037 0.013 0.000 0.646 59 A CB -0.253 18.752 19.000 0.009 0.000 0.806 59 A HN 0.437 nan 8.150 nan 0.000 0.448 60 E N -0.595 119.611 120.200 0.011 0.000 2.250 60 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 60 E C 2.112 178.719 176.600 0.012 0.000 0.986 60 E CA 0.098 56.501 56.400 0.005 0.000 0.849 60 E CB 0.020 29.727 29.700 0.011 0.000 0.797 60 E HN 0.562 nan 8.360 nan 0.000 0.482 61 R N 0.437 120.964 120.500 0.045 0.000 2.115 61 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 61 R C 2.331 178.664 176.300 0.055 0.000 1.111 61 R CA 1.194 57.344 56.100 0.084 0.000 0.976 61 R CB -0.065 30.322 30.300 0.145 0.000 0.870 61 R HN -0.015 nan 8.270 nan 0.000 0.445 62 K N 0.538 120.878 120.400 -0.099 0.000 2.228 62 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 62 K C 1.848 178.329 176.600 -0.199 0.000 1.051 62 K CA 0.944 56.964 56.287 -0.445 0.000 0.960 62 K CB 0.095 32.145 32.500 -0.751 0.000 0.743 62 K HN 0.111 nan 8.250 nan 0.000 0.458 63 A N 0.717 123.476 122.820 -0.101 0.000 2.066 63 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 63 A C 1.832 179.397 177.584 -0.033 0.000 1.157 63 A CA 1.450 53.453 52.037 -0.058 0.000 0.670 63 A CB -0.243 18.737 19.000 -0.034 0.000 0.804 63 A HN 0.390 nan 8.150 nan 0.000 0.453 64 E N -0.027 120.163 120.200 -0.017 0.000 2.140 64 E HA 0.189 4.539 4.350 -0.000 0.000 0.191 64 E C 1.837 178.445 176.600 0.013 0.000 0.973 64 E CA 1.026 57.429 56.400 0.005 0.000 0.829 64 E CB -0.357 29.357 29.700 0.023 0.000 0.781 64 E HN 0.386 nan 8.360 nan 0.000 0.466 65 A N 0.345 123.175 122.820 0.016 0.000 2.216 65 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 65 A C 1.871 179.460 177.584 0.008 0.000 1.160 65 A CA 1.337 53.397 52.037 0.039 0.000 0.725 65 A CB -0.464 18.578 19.000 0.069 0.000 0.784 65 A HN 0.207 nan 8.150 nan 0.000 0.472 66 E N -0.263 119.924 120.200 -0.022 0.000 2.158 66 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 66 E C 2.052 178.645 176.600 -0.011 0.000 0.982 66 E CA 0.823 57.208 56.400 -0.025 0.000 0.823 66 E CB -0.015 29.662 29.700 -0.038 0.000 0.766 66 E HN 0.391 nan 8.360 nan 0.000 0.468 67 R N -0.279 120.217 120.500 -0.007 0.000 2.090 67 R HA 0.082 4.422 4.340 -0.000 0.000 0.228 67 R C 2.142 178.437 176.300 -0.008 0.000 1.110 67 R CA 0.819 56.915 56.100 -0.007 0.000 0.973 67 R CB -0.484 29.812 30.300 -0.006 0.000 0.869 67 R HN 0.233 nan 8.270 nan 0.000 0.440 68 L N 0.251 121.475 121.223 0.001 0.000 2.201 68 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 68 L C 2.108 178.980 176.870 0.003 0.000 1.105 68 L CA 1.016 55.854 54.840 -0.003 0.000 0.775 68 L CB -0.397 41.675 42.059 0.022 0.000 0.913 68 L HN 0.086 nan 8.230 nan 0.000 0.440 69 K N 0.525 120.933 120.400 0.014 0.000 2.097 69 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 69 K C 1.979 178.579 176.600 -0.000 0.000 1.050 69 K CA 1.209 57.505 56.287 0.014 0.000 0.938 69 K CB 0.071 32.577 32.500 0.011 0.000 0.718 69 K HN 0.173 nan 8.250 nan 0.000 0.442 70 E N 0.049 120.244 120.200 -0.008 0.000 2.112 70 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 70 E C 2.066 178.653 176.600 -0.022 0.000 0.979 70 E CA 1.080 57.472 56.400 -0.013 0.000 0.814 70 E CB -0.018 29.674 29.700 -0.013 0.000 0.762 70 E HN 0.469 nan 8.360 nan 0.000 0.460 71 I N 0.057 120.608 120.570 -0.032 0.000 2.810 71 I HA -0.108 4.062 4.170 -0.000 0.000 0.262 71 I C 1.569 177.644 176.117 -0.070 0.000 1.131 71 I CA 0.242 61.511 61.300 -0.052 0.000 1.453 71 I CB 0.248 38.210 38.000 -0.063 0.000 1.161 71 I HN -0.021 nan 8.210 nan 0.000 0.444 72 L N 0.967 122.150 121.223 -0.066 0.000 2.362 72 L HA -0.119 4.221 4.340 -0.000 0.000 0.219 72 L C 2.117 178.962 176.870 -0.042 0.000 1.134 72 L CA 1.428 56.224 54.840 -0.073 0.000 0.807 72 L CB -1.340 40.676 42.059 -0.070 0.000 0.927 72 L HN 0.339 nan 8.230 nan 0.000 0.447 73 E N 0.159 120.344 120.200 -0.025 0.000 2.122 73 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 73 E C 0.851 177.442 176.600 -0.015 0.000 0.977 73 E CA 0.450 56.844 56.400 -0.010 0.000 0.820 73 E CB 0.218 29.917 29.700 -0.002 0.000 0.770 73 E HN 0.236 nan 8.360 nan 0.000 0.462 74 N N 0.466 119.152 118.700 -0.024 0.000 2.758 74 N HA 0.197 4.937 4.740 -0.000 0.000 0.293 74 N C -1.209 174.283 175.510 -0.031 0.000 1.273 74 N CA -0.016 53.021 53.050 -0.022 0.000 1.022 74 N CB 0.688 39.164 38.487 -0.018 0.000 1.334 74 N HN 0.020 nan 8.380 nan 0.000 0.519 75 L N -0.017 121.184 121.223 -0.038 0.000 2.705 75 L HA 0.248 4.588 4.340 -0.000 0.000 0.260 75 L C -0.401 176.449 176.870 -0.034 0.000 0.921 75 L CA -0.463 54.349 54.840 -0.047 0.000 0.948 75 L CB 1.405 43.398 42.059 -0.109 0.000 1.427 75 L HN 0.127 nan 8.230 nan 0.000 0.432 76 T N 2.117 116.668 114.554 -0.006 0.000 2.909 76 T HA 0.511 4.861 4.350 -0.000 0.000 0.289 76 T C -0.064 174.655 174.700 0.030 0.000 1.005 76 T CA -0.611 61.495 62.100 0.009 0.000 1.084 76 T CB 1.140 70.016 68.868 0.012 0.000 0.975 76 T HN 0.663 nan 8.240 nan 0.000 0.509 77 L N 4.085 125.328 121.223 0.035 0.000 2.297 77 L HA 0.327 4.667 4.340 -0.000 0.000 0.277 77 L C 0.583 177.487 176.870 0.056 0.000 1.040 77 L CA -0.712 54.165 54.840 0.061 0.000 0.867 77 L CB 0.528 42.614 42.059 0.045 0.000 1.244 77 L HN 1.074 nan 8.230 nan 0.000 0.433 78 T N 2.013 116.601 114.554 0.058 0.000 2.870 78 T HA 0.381 4.731 4.350 -0.000 0.000 0.300 78 T C -0.037 174.681 174.700 0.031 0.000 0.989 78 T CA -0.559 61.561 62.100 0.034 0.000 1.139 78 T CB 1.066 69.947 68.868 0.023 0.000 0.920 78 T HN 0.278 nan 8.240 nan 0.000 0.537 79 I N 4.762 125.349 120.570 0.028 0.000 2.466 79 I HA 0.313 4.483 4.170 -0.000 0.000 0.279 79 I C -2.631 173.497 176.117 0.018 0.000 1.033 79 I CA -3.206 58.111 61.300 0.027 0.000 1.123 79 I CB 1.209 39.233 38.000 0.041 0.000 1.237 79 I HN 0.448 nan 8.210 nan 0.000 0.460 80 P HA 0.138 nan 4.420 nan 0.000 0.259 80 P C -0.279 177.020 177.300 -0.002 0.000 1.635 80 P CA 0.268 63.366 63.100 -0.003 0.000 1.199 80 P CB 0.167 31.860 31.700 -0.012 0.000 1.850 81 V N 2.533 122.451 119.914 0.007 0.000 2.881 81 V HA 0.461 4.581 4.120 -0.000 0.000 0.316 81 V C 0.800 176.890 176.094 -0.006 0.000 1.070 81 V CA -1.138 61.170 62.300 0.013 0.000 0.976 81 V CB 2.253 34.102 31.823 0.044 0.000 1.038 81 V HN 0.228 nan 8.190 nan 0.000 0.446 82 R N 0.903 121.386 120.500 -0.027 0.000 2.577 82 R HA 0.770 5.110 4.340 -0.000 0.000 0.269 82 R C -0.498 175.850 176.300 0.080 0.000 1.084 82 R CA 0.208 56.237 56.100 -0.118 0.000 1.163 82 R CB 1.276 31.319 30.300 -0.428 0.000 1.100 82 R HN 1.045 nan 8.270 nan 0.000 0.547 83 A N 0.722 123.629 122.820 0.145 0.000 2.599 83 A HA 0.441 4.761 4.320 -0.000 0.000 0.294 83 A C -0.008 177.802 177.584 0.376 0.000 1.055 83 A CA -0.319 51.927 52.037 0.349 0.000 0.683 83 A CB 1.084 20.180 19.000 0.160 0.000 1.278 83 A HN 0.806 nan 8.150 nan 0.000 0.412 84 G N -0.210 108.771 108.800 0.303 0.000 2.699 84 G HA2 0.289 4.249 3.960 -0.000 0.000 0.214 84 G HA3 0.289 4.249 3.960 -0.000 0.000 0.214 84 G C 0.488 175.459 174.900 0.119 0.000 1.350 84 G CA 1.526 46.746 45.100 0.200 0.000 0.873 84 G HN 0.658 nan 8.290 nan 0.000 0.570 85 E N -1.747 118.497 120.200 0.073 0.000 2.633 85 E HA 0.162 4.512 4.350 -0.000 0.000 0.222 85 E C 1.166 177.792 176.600 0.044 0.000 0.899 85 E CA 0.484 56.915 56.400 0.052 0.000 1.292 85 E CB 1.394 31.116 29.700 0.037 0.000 1.257 85 E HN 0.372 nan 8.360 nan 0.000 0.626 86 T N -0.196 114.387 114.554 0.048 0.000 3.367 86 T HA 0.177 4.527 4.350 -0.000 0.000 0.273 86 T C 0.252 174.987 174.700 0.059 0.000 0.879 86 T CA -0.060 62.068 62.100 0.048 0.000 0.952 86 T CB 1.374 70.265 68.868 0.037 0.000 1.236 86 T HN -0.175 nan 8.240 nan 0.000 0.532 87 K N 1.464 121.894 120.400 0.051 0.000 2.164 87 K HA 0.575 4.895 4.320 -0.000 0.000 0.258 87 K C -0.653 175.989 176.600 0.070 0.000 0.951 87 K CA -0.871 55.446 56.287 0.050 0.000 0.844 87 K CB 1.618 34.130 32.500 0.019 0.000 1.099 87 K HN 0.021 nan 8.250 nan 0.000 0.435 88 I N 2.828 123.448 120.570 0.084 0.000 2.754 88 I HA -0.127 4.043 4.170 -0.000 0.000 0.285 88 I C 1.445 177.642 176.117 0.133 0.000 1.166 88 I CA 0.440 61.815 61.300 0.125 0.000 1.417 88 I CB -0.151 37.912 38.000 0.105 0.000 1.382 88 I HN 0.659 nan 8.210 nan 0.000 0.588 89 Y N 4.574 124.885 120.300 0.018 0.000 2.118 89 Y HA -0.137 4.413 4.550 -0.000 0.000 0.260 89 Y C 2.128 178.035 175.900 0.012 0.000 1.087 89 Y CA 2.178 60.286 58.100 0.013 0.000 1.075 89 Y CB -1.005 37.462 38.460 0.011 0.000 0.995 89 Y HN 0.704 nan 8.280 nan 0.000 0.475 90 G N -1.379 107.544 108.800 0.206 0.000 2.529 90 G HA2 0.118 4.078 3.960 -0.000 0.000 0.167 90 G HA3 0.118 4.078 3.960 -0.000 0.000 0.167 90 G C -0.557 174.383 174.900 0.066 0.000 1.615 90 G CA 0.923 46.088 45.100 0.108 0.000 0.885 90 G HN 0.379 nan 8.290 nan 0.000 0.394 91 S N -2.511 113.223 115.700 0.057 0.000 2.635 91 S HA 0.214 4.684 4.470 -0.000 0.000 0.327 91 S C -1.405 173.216 174.600 0.037 0.000 0.917 91 S CA -0.272 57.953 58.200 0.041 0.000 0.827 91 S CB 0.673 63.888 63.200 0.025 0.000 1.065 91 S HN 1.212 nan 8.310 nan 0.000 0.474 92 V N 6.629 126.566 119.914 0.038 0.000 2.364 92 V HA 0.824 4.944 4.120 -0.000 0.000 0.272 92 V C 0.541 176.651 176.094 0.026 0.000 1.036 92 V CA 0.923 63.244 62.300 0.036 0.000 0.880 92 V CB 0.616 32.467 31.823 0.047 0.000 0.991 92 V HN 1.082 nan 8.190 nan 0.000 0.460 93 T N 4.103 118.672 114.554 0.024 0.000 2.855 93 T HA 0.656 5.006 4.350 -0.000 0.000 0.275 93 T C 1.428 176.144 174.700 0.027 0.000 1.022 93 T CA 0.040 62.152 62.100 0.019 0.000 0.977 93 T CB 1.128 70.006 68.868 0.016 0.000 1.559 93 T HN 0.966 nan 8.240 nan 0.000 0.600 94 A N 0.542 123.379 122.820 0.029 0.000 1.933 94 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 94 A C 2.341 179.949 177.584 0.040 0.000 1.175 94 A CA 1.594 53.656 52.037 0.041 0.000 0.628 94 A CB -1.005 18.023 19.000 0.047 0.000 0.814 94 A HN 0.843 nan 8.150 nan 0.000 0.444 95 K N -0.275 120.145 120.400 0.033 0.000 2.002 95 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 95 K C 1.467 178.083 176.600 0.027 0.000 1.048 95 K CA 1.412 57.716 56.287 0.029 0.000 0.930 95 K CB -0.325 32.190 32.500 0.024 0.000 0.714 95 K HN 0.356 nan 8.250 nan 0.000 0.438 96 D N 0.775 121.191 120.400 0.027 0.000 2.228 96 D HA -0.154 4.486 4.640 -0.000 0.000 0.203 96 D C 1.775 178.092 176.300 0.028 0.000 0.988 96 D CA 0.939 54.955 54.000 0.027 0.000 0.864 96 D CB 0.014 40.832 40.800 0.030 0.000 0.928 96 D HN 0.133 nan 8.370 nan 0.000 0.469 97 I N 0.842 121.430 120.570 0.030 0.000 2.260 97 I HA -0.071 4.099 4.170 -0.000 0.000 0.237 97 I C 2.535 178.662 176.117 0.016 0.000 1.075 97 I CA 0.560 61.877 61.300 0.028 0.000 1.376 97 I CB -1.469 36.551 38.000 0.034 0.000 1.107 97 I HN -0.128 nan 8.210 nan 0.000 0.420 98 A N 0.314 123.143 122.820 0.015 0.000 2.024 98 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 98 A C 2.322 179.910 177.584 0.007 0.000 1.164 98 A CA 1.870 53.908 52.037 0.001 0.000 0.643 98 A CB -0.651 18.361 19.000 0.020 0.000 0.806 98 A HN 0.554 nan 8.150 nan 0.000 0.451 99 E N -0.311 119.898 120.200 0.015 0.000 2.008 99 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 99 E C 2.198 178.807 176.600 0.014 0.000 0.986 99 E CA 0.828 57.237 56.400 0.014 0.000 0.807 99 E CB -0.241 29.468 29.700 0.015 0.000 0.766 99 E HN 0.492 nan 8.360 nan 0.000 0.450 100 A N 0.943 123.773 122.820 0.017 0.000 2.019 100 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 100 A C 2.074 179.678 177.584 0.033 0.000 1.164 100 A CA 0.978 53.025 52.037 0.017 0.000 0.644 100 A CB -0.488 18.523 19.000 0.019 0.000 0.805 100 A HN 0.376 nan 8.150 nan 0.000 0.449 101 L N -0.523 120.724 121.223 0.041 0.000 2.156 101 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 101 L C 2.472 179.390 176.870 0.079 0.000 1.095 101 L CA 2.331 57.215 54.840 0.072 0.000 0.770 101 L CB -0.590 41.476 42.059 0.011 0.000 0.914 101 L HN 0.307 nan 8.230 nan 0.000 0.439 102 S N -1.235 114.486 115.700 0.034 0.000 2.461 102 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 102 S C 2.065 176.682 174.600 0.027 0.000 1.005 102 S CA 0.659 58.876 58.200 0.027 0.000 0.942 102 S CB -0.094 63.113 63.200 0.011 0.000 0.776 102 S HN 0.514 nan 8.310 nan 0.000 0.514 103 R N 0.193 120.702 120.500 0.016 0.000 2.064 103 R HA 0.176 4.516 4.340 -0.000 0.000 0.221 103 R C 2.509 178.779 176.300 -0.050 0.000 1.136 103 R CA 0.924 57.018 56.100 -0.011 0.000 0.980 103 R CB -0.363 29.928 30.300 -0.015 0.000 0.876 103 R HN 0.446 nan 8.270 nan 0.000 0.437 104 Q N -0.588 119.162 119.800 -0.085 0.000 2.364 104 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 104 Q C 0.570 176.240 176.000 -0.550 0.000 0.977 104 Q CA 1.464 57.094 55.803 -0.288 0.000 0.885 104 Q CB 0.140 28.689 28.738 -0.314 0.000 0.941 104 Q HN 0.546 nan 8.270 nan 0.000 0.464 105 H N -3.476 115.585 119.070 -0.016 0.000 1.985 105 H HA 0.287 4.843 4.556 -0.000 0.000 0.159 105 H C 1.008 176.327 175.328 -0.016 0.000 1.010 105 H CA 0.349 56.387 56.048 -0.016 0.000 1.075 105 H CB 0.849 30.599 29.762 -0.021 0.000 0.963 105 H HN 0.157 nan 8.280 nan 0.000 0.330 106 G N 0.278 109.155 108.800 0.128 0.000 3.288 106 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.219 106 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.219 106 G C -0.470 174.450 174.900 0.034 0.000 0.944 106 G CA -0.145 44.989 45.100 0.057 0.000 0.854 106 G HN 0.256 nan 8.290 nan 0.000 0.632 107 I N 3.091 123.680 120.570 0.031 0.000 2.618 107 I HA 0.516 4.686 4.170 -0.000 0.000 0.284 107 I C 0.243 176.345 176.117 -0.025 0.000 1.146 107 I CA 0.263 61.553 61.300 -0.017 0.000 1.425 107 I CB 0.839 38.800 38.000 -0.064 0.000 1.383 107 I HN 0.015 nan 8.210 nan 0.000 0.562 108 T N 9.468 124.008 114.554 -0.024 0.000 2.743 108 T HA 0.579 4.929 4.350 -0.000 0.000 0.293 108 T C -0.120 174.561 174.700 -0.033 0.000 0.945 108 T CA -0.284 61.807 62.100 -0.015 0.000 1.030 108 T CB 0.129 69.001 68.868 0.006 0.000 0.912 108 T HN 0.525 nan 8.240 nan 0.000 0.483 109 I N -0.172 120.375 120.570 -0.038 0.000 2.827 109 I HA 0.600 4.770 4.170 -0.000 0.000 0.298 109 I C -1.461 174.692 176.117 0.059 0.000 1.235 109 I CA -1.152 60.121 61.300 -0.046 0.000 1.021 109 I CB 2.366 40.169 38.000 -0.328 0.000 1.259 109 I HN 0.300 nan 8.210 nan 0.000 0.427 110 D N 7.298 127.812 120.400 0.190 0.000 2.177 110 D HA 0.380 5.020 4.640 -0.000 0.000 0.247 110 D C -1.720 174.699 176.300 0.199 0.000 1.063 110 D CA -1.476 52.620 54.000 0.160 0.000 0.867 110 D CB 2.061 42.939 40.800 0.130 0.000 1.168 110 D HN 0.398 nan 8.370 nan 0.000 0.445 111 P HA -0.106 nan 4.420 nan 0.000 0.226 111 P C 0.909 178.259 177.300 0.084 0.000 1.153 111 P CA 0.736 63.897 63.100 0.102 0.000 0.777 111 P CB 0.622 32.358 31.700 0.060 0.000 0.794 112 K N 0.356 120.795 120.400 0.065 0.000 2.031 112 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 112 K C 2.121 178.713 176.600 -0.013 0.000 1.049 112 K CA 1.005 57.305 56.287 0.022 0.000 0.939 112 K CB -0.492 32.014 32.500 0.011 0.000 0.717 112 K HN 0.169 nan 8.250 nan 0.000 0.438 113 R N 1.061 121.543 120.500 -0.031 0.000 2.115 113 R HA 0.008 4.348 4.340 -0.000 0.000 0.230 113 R C 1.360 177.465 176.300 -0.325 0.000 1.111 113 R CA 0.118 56.067 56.100 -0.252 0.000 0.976 113 R CB -1.083 28.940 30.300 -0.461 0.000 0.870 113 R HN 0.186 nan 8.270 nan 0.000 0.445 114 L N 2.715 123.943 121.223 0.008 0.000 2.597 114 L HA 0.089 4.429 4.340 -0.000 0.000 0.271 114 L C -0.074 176.824 176.870 0.047 0.000 1.157 114 L CA -0.220 54.732 54.840 0.186 0.000 0.928 114 L CB 0.380 42.631 42.059 0.319 0.000 1.216 114 L HN 0.091 nan 8.230 nan 0.000 0.481 115 A N 6.841 129.666 122.820 0.008 0.000 2.639 115 A HA 0.400 4.720 4.320 -0.000 0.000 0.295 115 A C -0.548 177.044 177.584 0.014 0.000 1.443 115 A CA 0.050 52.083 52.037 -0.006 0.000 1.117 115 A CB -0.478 18.512 19.000 -0.017 0.000 1.098 115 A HN 0.635 nan 8.150 nan 0.000 0.552 116 L N 1.713 122.942 121.223 0.009 0.000 2.735 116 L HA 0.311 4.651 4.340 -0.000 0.000 0.258 116 L C 0.284 177.153 176.870 -0.001 0.000 0.920 116 L CA 0.045 54.887 54.840 0.004 0.000 0.958 116 L CB 1.276 43.343 42.059 0.013 0.000 1.499 116 L HN 0.751 nan 8.230 nan 0.000 0.441 117 E N 2.375 122.568 120.200 -0.011 0.000 2.332 117 E HA 0.126 4.476 4.350 -0.000 0.000 0.202 117 E C 0.161 176.751 176.600 -0.015 0.000 0.877 117 E CA -0.397 55.996 56.400 -0.011 0.000 0.979 117 E CB 0.265 29.957 29.700 -0.013 0.000 0.969 117 E HN 0.434 nan 8.360 nan 0.000 0.495 118 K N 2.724 123.108 120.400 -0.026 0.000 2.412 118 K HA 0.119 4.439 4.320 -0.000 0.000 0.284 118 K C -2.215 174.365 176.600 -0.033 0.000 1.046 118 K CA -1.770 54.496 56.287 -0.035 0.000 0.999 118 K CB 0.398 32.866 32.500 -0.055 0.000 0.941 118 K HN -0.102 nan 8.250 nan 0.000 0.474 119 P HA 0.054 nan 4.420 nan 0.000 0.269 119 P C -0.570 176.717 177.300 -0.023 0.000 1.263 119 P CA 0.021 63.112 63.100 -0.015 0.000 0.813 119 P CB 0.133 31.829 31.700 -0.008 0.000 0.868 120 I N 3.485 124.041 120.570 -0.024 0.000 2.752 120 I HA -0.067 4.103 4.170 -0.000 0.000 0.286 120 I C 1.267 177.386 176.117 0.003 0.000 1.180 120 I CA 0.773 62.054 61.300 -0.031 0.000 1.404 120 I CB 0.016 38.008 38.000 -0.013 0.000 1.389 120 I HN 0.327 nan 8.210 nan 0.000 0.549 121 K N 6.858 127.258 120.400 0.000 0.000 3.271 121 K HA 0.328 4.648 4.320 -0.000 0.000 0.192 121 K C -0.672 175.953 176.600 0.041 0.000 1.108 121 K CA -0.235 56.065 56.287 0.022 0.000 0.902 121 K CB 0.556 33.059 32.500 0.006 0.000 0.889 121 K HN 0.700 nan 8.250 nan 0.000 0.520 122 E N 1.463 121.710 120.200 0.078 0.000 2.381 122 E HA 0.145 4.495 4.350 -0.000 0.000 0.286 122 E C -1.686 175.025 176.600 0.184 0.000 0.960 122 E CA -0.711 55.762 56.400 0.121 0.000 0.793 122 E CB 1.406 31.186 29.700 0.134 0.000 1.225 122 E HN 0.273 nan 8.360 nan 0.000 0.420 123 L N 3.473 124.777 121.223 0.135 0.000 2.439 123 L HA 0.686 5.026 4.340 -0.000 0.000 0.269 123 L C 0.259 177.170 176.870 0.069 0.000 1.179 123 L CA 1.219 56.122 54.840 0.105 0.000 0.828 123 L CB 0.545 42.645 42.059 0.068 0.000 1.106 123 L HN 0.817 nan 8.230 nan 0.000 0.467 124 G N 3.282 112.074 108.800 -0.013 0.000 2.347 124 G HA2 0.044 4.004 3.960 -0.000 0.000 0.477 124 G HA3 0.044 4.004 3.960 -0.000 0.000 0.477 124 G C -1.538 173.143 174.900 -0.364 0.000 1.349 124 G CA -0.314 44.664 45.100 -0.204 0.000 1.000 124 G HN 0.827 nan 8.290 nan 0.000 0.605 125 E N -0.324 119.593 120.200 -0.471 0.000 2.283 125 E HA 0.775 5.125 4.350 -0.000 0.000 0.267 125 E C -1.114 175.057 176.600 -0.715 0.000 1.045 125 E CA -0.463 55.707 56.400 -0.384 0.000 0.884 125 E CB 1.798 31.389 29.700 -0.183 0.000 1.106 125 E HN 0.657 nan 8.360 nan 0.000 0.408 126 Y N -0.722 119.587 120.300 0.015 0.000 2.840 126 Y HA 0.427 4.977 4.550 -0.000 0.000 0.324 126 Y C -0.707 175.202 175.900 0.016 0.000 1.378 126 Y CA -1.213 56.896 58.100 0.015 0.000 1.077 126 Y CB 2.022 40.492 38.460 0.017 0.000 1.361 126 Y HN 0.225 nan 8.280 nan 0.000 0.459 127 V N 3.004 123.042 119.914 0.207 0.000 2.305 127 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 127 V C -0.247 175.905 176.094 0.097 0.000 1.020 127 V CA -0.592 61.777 62.300 0.115 0.000 0.811 127 V CB 0.537 32.409 31.823 0.081 0.000 1.031 127 V HN 0.503 nan 8.190 nan 0.000 0.439 128 L N 3.035 124.312 121.223 0.090 0.000 2.490 128 L HA 0.593 4.933 4.340 -0.000 0.000 0.245 128 L C 0.464 177.379 176.870 0.075 0.000 1.185 128 L CA -0.016 54.869 54.840 0.075 0.000 0.813 128 L CB 1.182 43.289 42.059 0.079 0.000 1.233 128 L HN 0.523 nan 8.230 nan 0.000 0.489 129 T N -0.381 114.221 114.554 0.081 0.000 2.937 129 T HA 0.311 4.661 4.350 -0.000 0.000 0.297 129 T C -1.343 173.435 174.700 0.130 0.000 0.991 129 T CA -0.393 61.760 62.100 0.088 0.000 0.990 129 T CB 0.939 69.836 68.868 0.049 0.000 0.991 129 T HN 0.240 nan 8.240 nan 0.000 0.440 130 Y N 2.636 122.944 120.300 0.013 0.000 2.361 130 Y HA 0.530 5.080 4.550 -0.000 0.000 0.332 130 Y C -0.002 175.908 175.900 0.016 0.000 1.101 130 Y CA -0.932 57.176 58.100 0.013 0.000 1.137 130 Y CB 1.070 39.538 38.460 0.013 0.000 1.207 130 Y HN 0.416 nan 8.280 nan 0.000 0.463 131 K N 7.762 127.816 120.400 -0.577 0.000 2.562 131 K HA 0.249 4.569 4.320 -0.000 0.000 0.206 131 K C -2.402 173.926 176.600 -0.453 0.000 1.033 131 K CA -1.556 54.516 56.287 -0.359 0.000 1.029 131 K CB 1.287 33.651 32.500 -0.227 0.000 1.393 131 K HN 0.465 nan 8.250 nan 0.000 0.539 132 P HA -0.088 nan 4.420 nan 0.000 0.214 132 P C -0.145 177.166 177.300 0.018 0.000 1.162 132 P CA 0.930 64.002 63.100 -0.046 0.000 0.871 132 P CB 0.223 32.041 31.700 0.196 0.000 0.783 133 H N -1.374 117.676 119.070 -0.033 0.000 2.472 133 H HA 0.277 4.833 4.556 -0.000 0.000 0.338 133 H C -1.738 173.569 175.328 -0.036 0.000 1.133 133 H CA -2.129 53.905 56.048 -0.024 0.000 1.216 133 H CB 1.381 31.142 29.762 -0.002 0.000 1.497 133 H HN -0.198 nan 8.280 nan 0.000 0.500 134 P HA -0.125 nan 4.420 nan 0.000 0.221 134 P C 0.031 177.325 177.300 -0.010 0.000 1.145 134 P CA 1.294 64.315 63.100 -0.132 0.000 0.795 134 P CB 0.266 31.847 31.700 -0.198 0.000 0.775 135 E N -1.838 118.435 120.200 0.121 0.000 2.660 135 E HA 0.193 4.543 4.350 -0.000 0.000 0.216 135 E C -0.476 176.198 176.600 0.124 0.000 0.986 135 E CA -0.038 56.437 56.400 0.126 0.000 1.037 135 E CB 0.375 30.157 29.700 0.136 0.000 1.041 135 E HN -0.130 nan 8.360 nan 0.000 0.480 136 V N 2.438 122.439 119.914 0.146 0.000 2.462 136 V HA 0.310 4.430 4.120 -0.000 0.000 0.257 136 V C -2.506 173.635 176.094 0.079 0.000 0.944 136 V CA -1.522 60.828 62.300 0.084 0.000 0.903 136 V CB 0.535 32.381 31.823 0.038 0.000 1.128 136 V HN 0.124 nan 8.190 nan 0.000 0.486 137 P HA 0.412 nan 4.420 nan 0.000 0.272 137 P C -0.493 176.849 177.300 0.070 0.000 1.240 137 P CA 0.004 63.135 63.100 0.052 0.000 0.791 137 P CB 0.931 32.651 31.700 0.032 0.000 0.978 138 I N 0.667 121.295 120.570 0.098 0.000 2.500 138 I HA 0.191 4.361 4.170 -0.000 0.000 0.286 138 I C -0.407 175.769 176.117 0.097 0.000 1.063 138 I CA -0.910 60.449 61.300 0.098 0.000 1.062 138 I CB 2.026 40.102 38.000 0.127 0.000 1.223 138 I HN 0.110 nan 8.210 nan 0.000 0.435 139 Q N 4.648 124.486 119.800 0.063 0.000 2.324 139 Q HA 0.300 4.640 4.340 -0.000 0.000 0.257 139 Q C -0.827 175.202 176.000 0.048 0.000 1.080 139 Q CA -0.136 55.701 55.803 0.057 0.000 0.907 139 Q CB 0.757 29.520 28.738 0.042 0.000 1.274 139 Q HN 0.407 nan 8.270 nan 0.000 0.434 140 L N 3.570 124.828 121.223 0.057 0.000 2.260 140 L HA 0.287 4.627 4.340 -0.000 0.000 0.289 140 L C -0.515 176.378 176.870 0.038 0.000 1.057 140 L CA 0.040 54.899 54.840 0.032 0.000 0.811 140 L CB 0.647 42.720 42.059 0.023 0.000 1.184 140 L HN 0.402 nan 8.230 nan 0.000 0.429 141 K N 3.837 124.252 120.400 0.024 0.000 2.368 141 K HA 0.346 4.666 4.320 -0.000 0.000 0.282 141 K C -0.562 176.063 176.600 0.042 0.000 1.035 141 K CA -0.366 55.941 56.287 0.032 0.000 0.973 141 K CB 0.891 33.400 32.500 0.015 0.000 0.957 141 K HN 0.483 nan 8.250 nan 0.000 0.474 142 V N 1.202 121.156 119.914 0.067 0.000 3.109 142 V HA 0.333 4.453 4.120 -0.000 0.000 0.317 142 V C 0.417 176.540 176.094 0.047 0.000 1.074 142 V CA -0.570 61.781 62.300 0.085 0.000 1.033 142 V CB 1.649 33.576 31.823 0.173 0.000 1.111 142 V HN 0.839 nan 8.190 nan 0.000 0.458 143 S N 0.500 116.230 115.700 0.050 0.000 2.631 143 S HA 0.121 4.591 4.470 -0.000 0.000 0.159 143 S C -0.785 173.833 174.600 0.030 0.000 0.896 143 S CA -0.416 57.793 58.200 0.015 0.000 1.022 143 S CB 0.123 63.329 63.200 0.009 0.000 1.722 143 S HN 0.470 nan 8.310 nan 0.000 0.520 144 V N 3.455 123.405 119.914 0.060 0.000 2.356 144 V HA 0.128 4.247 4.120 -0.000 0.000 0.244 144 V C 1.090 177.211 176.094 0.043 0.000 1.120 144 V CA 0.152 62.494 62.300 0.070 0.000 1.181 144 V CB -0.458 31.438 31.823 0.122 0.000 1.244 144 V HN 0.552 nan 8.190 nan 0.000 0.487 145 V N 0.000 119.929 119.914 0.025 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 145 V CA 0.000 62.307 62.300 0.012 0.000 1.235 145 V CB 0.000 31.824 31.823 0.002 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556