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 1eqz_1_E DATA FIRST_RESID 2 DATA SEQUENCE GRGKQGGKAR AKAKSRSSRA GLQFPVGRVH RLLRKGNYAE RVGAGAPVYL DATA SEQUENCE AAVLEYLTAE ILELAGNAAR DNKKTRIIPR HLQLAIRNDE ELNKLLGKVT DATA SEQUENCE IAQGGVLPNI QAVLLPKKTD SHKAKAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.901 174.900 0.001 0.000 0.946 2 G CA 0.000 45.101 45.100 0.001 0.000 0.502 3 R N -1.270 119.230 120.500 0.001 0.000 4.126 3 R HA 0.377 4.717 4.340 0.000 0.000 0.128 3 R C 1.097 177.398 176.300 0.001 0.000 0.687 3 R CA 0.612 56.712 56.100 0.001 0.000 1.049 3 R CB 0.107 30.407 30.300 0.001 0.000 1.559 3 R HN 0.924 nan 8.270 nan 0.000 0.455 4 G N 1.753 110.554 108.800 0.001 0.000 4.487 4 G HA2 0.450 4.410 3.960 0.000 0.000 0.339 4 G HA3 0.450 4.410 3.960 0.000 0.000 0.339 4 G C -0.535 174.365 174.900 0.001 0.000 1.482 4 G CA -0.384 44.717 45.100 0.001 0.000 1.069 4 G HN -0.085 nan 8.290 nan 0.000 0.515 5 K N 0.042 120.443 120.400 0.001 0.000 2.066 5 K HA 0.391 4.711 4.320 0.000 0.000 0.261 5 K C -0.094 176.507 176.600 0.001 0.000 0.992 5 K CA -0.909 55.378 56.287 0.001 0.000 1.309 5 K CB 0.275 32.776 32.500 0.001 0.000 2.459 5 K HN 0.123 nan 8.250 nan 0.000 0.942 6 Q N 0.088 119.889 119.800 0.002 0.000 3.180 6 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 6 Q C -0.056 175.945 176.000 0.002 0.000 1.677 6 Q CA 1.289 57.093 55.803 0.002 0.000 0.431 6 Q CB -0.899 27.840 28.738 0.002 0.000 0.921 6 Q HN 0.885 nan 8.270 nan 0.000 0.437 7 G N 0.639 109.440 108.800 0.002 0.000 4.132 7 G HA2 0.538 4.498 3.960 0.000 0.000 0.269 7 G HA3 0.538 4.498 3.960 0.000 0.000 0.269 7 G C 0.296 175.197 174.900 0.001 0.000 2.594 7 G CA 0.649 45.750 45.100 0.001 0.000 0.600 7 G HN 0.944 nan 8.290 nan 0.000 0.341 8 G N 0.669 109.470 108.800 0.001 0.000 2.201 8 G HA2 0.290 4.250 3.960 0.000 0.000 0.102 8 G HA3 0.290 4.250 3.960 0.000 0.000 0.102 8 G C -0.934 173.967 174.900 0.002 0.000 0.833 8 G CA -0.369 44.732 45.100 0.001 0.000 1.207 8 G HN 0.481 nan 8.290 nan 0.000 0.435 9 K N 0.125 120.526 120.400 0.002 0.000 2.565 9 K HA 0.684 5.004 4.320 0.000 0.000 0.251 9 K C -0.083 176.518 176.600 0.002 0.000 0.956 9 K CA 0.010 56.298 56.287 0.002 0.000 0.809 9 K CB 2.202 34.703 32.500 0.002 0.000 1.267 9 K HN 0.823 nan 8.250 nan 0.000 0.438 10 A N 2.146 124.967 122.820 0.002 0.000 1.792 10 A HA 0.198 4.518 4.320 0.000 0.000 0.189 10 A C -0.183 177.403 177.584 0.003 0.000 1.926 10 A CA -0.167 51.872 52.037 0.002 0.000 1.493 10 A CB 0.502 19.503 19.000 0.002 0.000 1.554 10 A HN 0.392 nan 8.150 nan 0.000 0.340 11 R N 0.191 120.692 120.500 0.003 0.000 2.532 11 R HA 0.814 5.154 4.340 0.000 0.000 0.295 11 R C 0.364 176.666 176.300 0.003 0.000 0.968 11 R CA 0.462 56.564 56.100 0.003 0.000 0.916 11 R CB 1.483 31.785 30.300 0.003 0.000 1.124 11 R HN 0.419 nan 8.270 nan 0.000 0.463 12 A N 1.866 124.688 122.820 0.004 0.000 2.899 12 A HA 0.660 4.980 4.320 0.000 0.000 0.209 12 A C -0.675 176.912 177.584 0.004 0.000 2.128 12 A CA 0.370 52.409 52.037 0.004 0.000 1.768 12 A CB 0.505 19.507 19.000 0.004 0.000 1.238 12 A HN 0.411 nan 8.150 nan 0.000 0.375 13 K N -2.814 117.589 120.400 0.005 0.000 2.842 13 K HA 0.598 4.918 4.320 0.000 0.000 0.291 13 K C -0.656 175.948 176.600 0.007 0.000 1.089 13 K CA 0.409 56.699 56.287 0.006 0.000 0.883 13 K CB 0.866 33.370 32.500 0.006 0.000 1.423 13 K HN 1.813 nan 8.250 nan 0.000 0.368 14 A N 0.625 123.450 122.820 0.008 0.000 5.201 14 A HA 0.530 4.850 4.320 0.000 0.000 0.182 14 A C -1.631 175.960 177.584 0.012 0.000 0.975 14 A CA 0.057 52.100 52.037 0.009 0.000 0.842 14 A CB 0.107 19.112 19.000 0.008 0.000 1.983 14 A HN 0.564 nan 8.150 nan 0.000 0.986 15 K N -0.456 119.951 120.400 0.012 0.000 5.562 15 K HA -0.016 4.304 4.320 0.000 0.000 0.886 15 K C -0.117 176.494 176.600 0.019 0.000 2.047 15 K CA 0.602 56.898 56.287 0.015 0.000 1.538 15 K CB -1.127 31.382 32.500 0.014 0.000 2.666 15 K HN 1.909 nan 8.250 nan 0.000 0.211 16 S N 2.576 118.289 115.700 0.020 0.000 2.579 16 S HA 0.196 4.666 4.470 0.000 0.000 0.275 16 S C 1.252 175.871 174.600 0.032 0.000 1.345 16 S CA -0.387 57.828 58.200 0.026 0.000 1.031 16 S CB 1.413 64.628 63.200 0.025 0.000 0.892 16 S HN 0.563 nan 8.310 nan 0.000 0.529 17 R N 1.482 122.007 120.500 0.041 0.000 2.096 17 R HA -0.073 4.267 4.340 0.000 0.000 0.235 17 R C 2.574 178.901 176.300 0.045 0.000 1.127 17 R CA 1.575 57.703 56.100 0.047 0.000 0.968 17 R CB -0.827 29.513 30.300 0.066 0.000 0.861 17 R HN 0.731 nan 8.270 nan 0.000 0.440 18 S N 0.768 116.498 115.700 0.049 0.000 2.359 18 S HA -0.183 4.287 4.470 0.000 0.000 0.224 18 S C 2.160 176.784 174.600 0.040 0.000 1.035 18 S CA 1.864 60.096 58.200 0.053 0.000 1.018 18 S CB -0.245 62.992 63.200 0.061 0.000 0.876 18 S HN 0.529 nan 8.310 nan 0.000 0.448 19 S N 2.218 117.938 115.700 0.033 0.000 2.368 19 S HA -0.119 4.351 4.470 0.000 0.000 0.225 19 S C 1.790 176.403 174.600 0.020 0.000 1.030 19 S CA 0.903 59.118 58.200 0.025 0.000 0.999 19 S CB -0.469 62.744 63.200 0.021 0.000 0.844 19 S HN 0.458 nan 8.310 nan 0.000 0.459 20 R N 1.660 122.173 120.500 0.021 0.000 2.120 20 R HA 0.113 4.453 4.340 0.000 0.000 0.234 20 R C 2.514 178.822 176.300 0.012 0.000 1.123 20 R CA 1.266 57.376 56.100 0.017 0.000 0.975 20 R CB -0.628 29.684 30.300 0.020 0.000 0.866 20 R HN 0.598 nan 8.270 nan 0.000 0.446 21 A N 0.190 123.019 122.820 0.015 0.000 2.169 21 A HA 0.209 4.529 4.320 0.000 0.000 0.212 21 A C 1.359 178.942 177.584 -0.001 0.000 1.153 21 A CA 0.666 52.706 52.037 0.005 0.000 0.756 21 A CB -0.053 18.953 19.000 0.010 0.000 0.813 21 A HN 0.427 nan 8.150 nan 0.000 0.471 22 G N -0.818 107.987 108.800 0.008 0.000 2.225 22 G HA2 -0.188 3.772 3.960 0.000 0.000 0.264 22 G HA3 -0.188 3.772 3.960 0.000 0.000 0.264 22 G C -0.159 174.749 174.900 0.013 0.000 1.060 22 G CA 0.470 45.574 45.100 0.007 0.000 0.833 22 G HN 0.467 nan 8.290 nan 0.000 0.498 23 L N -1.061 120.180 121.223 0.029 0.000 2.333 23 L HA 0.494 4.834 4.340 0.000 0.000 0.269 23 L C 1.226 178.149 176.870 0.088 0.000 1.010 23 L CA -1.309 53.562 54.840 0.050 0.000 0.818 23 L CB 1.545 43.639 42.059 0.057 0.000 1.306 23 L HN -0.037 nan 8.230 nan 0.000 0.430 24 Q N 0.798 120.676 119.800 0.130 0.000 2.089 24 Q HA 0.139 4.479 4.340 0.000 0.000 0.195 24 Q C 0.138 176.285 176.000 0.246 0.000 0.963 24 Q CA 0.897 56.801 55.803 0.168 0.000 0.834 24 Q CB 0.013 28.867 28.738 0.194 0.000 0.906 24 Q HN 0.338 nan 8.270 nan 0.000 0.452 25 F N 2.977 122.933 119.950 0.011 0.000 2.595 25 F HA 0.020 4.547 4.527 0.000 0.000 0.359 25 F C -1.546 174.264 175.800 0.017 0.000 1.147 25 F CA -1.960 56.048 58.000 0.014 0.000 1.341 25 F CB -0.206 38.803 39.000 0.015 0.000 1.104 25 F HN 0.003 nan 8.300 nan 0.000 0.603 26 P HA 0.063 nan 4.420 nan 0.000 0.271 26 P C 0.631 177.985 177.300 0.089 0.000 1.380 26 P CA 0.180 63.311 63.100 0.053 0.000 0.992 26 P CB 0.733 32.423 31.700 -0.017 0.000 1.230 27 V N 4.629 124.601 119.914 0.097 0.000 2.261 27 V HA -0.203 3.917 4.120 0.000 0.000 0.246 27 V C 2.829 178.995 176.094 0.120 0.000 1.047 27 V CA 2.761 65.122 62.300 0.102 0.000 1.015 27 V CB -1.620 30.255 31.823 0.087 0.000 0.642 27 V HN 0.567 nan 8.190 nan 0.000 0.446 28 G N -0.319 108.545 108.800 0.106 0.000 2.513 28 G HA2 -0.376 3.584 3.960 0.000 0.000 0.219 28 G HA3 -0.376 3.584 3.960 0.000 0.000 0.219 28 G C 1.731 176.698 174.900 0.111 0.000 1.160 28 G CA 1.321 46.487 45.100 0.110 0.000 0.767 28 G HN 0.460 nan 8.290 nan 0.000 0.571 29 R N -0.223 120.324 120.500 0.079 0.000 2.092 29 R HA 0.031 4.371 4.340 0.000 0.000 0.231 29 R C 2.597 178.955 176.300 0.097 0.000 1.119 29 R CA 1.166 57.306 56.100 0.067 0.000 0.970 29 R CB -0.315 30.003 30.300 0.030 0.000 0.864 29 R HN 0.265 nan 8.270 nan 0.000 0.440 30 V N 0.236 120.215 119.914 0.108 0.000 2.490 30 V HA -0.244 3.876 4.120 0.000 0.000 0.250 30 V C 2.083 178.260 176.094 0.139 0.000 1.061 30 V CA 2.140 64.505 62.300 0.108 0.000 1.064 30 V CB -0.637 31.247 31.823 0.101 0.000 0.670 30 V HN 0.499 nan 8.190 nan 0.000 0.461 31 H N -0.197 118.904 119.070 0.051 0.000 2.326 31 H HA -0.149 4.407 4.556 0.000 0.000 0.301 31 H C 2.660 178.021 175.328 0.055 0.000 1.081 31 H CA 1.656 57.733 56.048 0.049 0.000 1.334 31 H CB 0.174 29.961 29.762 0.043 0.000 1.385 31 H HN 0.192 nan 8.280 nan 0.000 0.504 32 R N 0.506 121.115 120.500 0.182 0.000 2.081 32 R HA -0.134 4.206 4.340 0.000 0.000 0.235 32 R C 2.280 178.653 176.300 0.121 0.000 1.131 32 R CA 1.492 57.647 56.100 0.092 0.000 0.960 32 R CB -0.211 30.118 30.300 0.050 0.000 0.856 32 R HN 0.354 nan 8.270 nan 0.000 0.436 33 L N 0.649 121.950 121.223 0.131 0.000 2.083 33 L HA -0.195 4.145 4.340 0.000 0.000 0.209 33 L C 2.461 179.470 176.870 0.232 0.000 1.083 33 L CA 1.063 55.993 54.840 0.149 0.000 0.752 33 L CB -0.346 41.788 42.059 0.125 0.000 0.899 33 L HN 0.266 nan 8.230 nan 0.000 0.433 34 L N -0.702 120.648 121.223 0.213 0.000 2.131 34 L HA -0.189 4.151 4.340 0.000 0.000 0.210 34 L C 2.818 179.889 176.870 0.335 0.000 1.092 34 L CA 1.222 56.222 54.840 0.266 0.000 0.759 34 L CB -0.354 41.775 42.059 0.117 0.000 0.903 34 L HN 0.214 nan 8.230 nan 0.000 0.435 35 R N -0.045 120.593 120.500 0.231 0.000 2.062 35 R HA -0.096 4.244 4.340 0.000 0.000 0.229 35 R C 2.241 178.600 176.300 0.098 0.000 1.128 35 R CA 0.984 57.176 56.100 0.154 0.000 0.960 35 R CB -0.185 30.177 30.300 0.103 0.000 0.855 35 R HN 0.261 nan 8.270 nan 0.000 0.432 36 K N 0.118 120.571 120.400 0.088 0.000 2.209 36 K HA -0.064 4.256 4.320 0.000 0.000 0.204 36 K C 1.951 178.539 176.600 -0.019 0.000 1.048 36 K CA 1.197 57.505 56.287 0.035 0.000 0.940 36 K CB -0.131 32.395 32.500 0.042 0.000 0.729 36 K HN 0.284 nan 8.250 nan 0.000 0.451 37 G N 0.954 109.753 108.800 -0.002 0.000 2.679 37 G HA2 -0.194 3.766 3.960 0.000 0.000 0.212 37 G HA3 -0.194 3.766 3.960 0.000 0.000 0.212 37 G C -0.194 174.263 174.900 -0.738 0.000 1.137 37 G CA 0.132 45.004 45.100 -0.380 0.000 0.787 37 G HN 0.424 nan 8.290 nan 0.000 0.534 38 N N -1.801 116.690 118.700 -0.347 0.000 2.746 38 N HA -0.201 4.539 4.740 0.000 0.000 0.250 38 N C 0.155 175.465 175.510 -0.334 0.000 1.055 38 N CA 0.436 53.327 53.050 -0.265 0.000 0.699 38 N CB -1.117 37.235 38.487 -0.226 0.000 0.919 38 N HN 0.466 nan 8.380 nan 0.000 0.548 39 Y N -0.868 119.443 120.300 0.017 0.000 2.479 39 Y HA 0.547 5.097 4.550 0.000 0.000 0.283 39 Y C 1.305 177.210 175.900 0.010 0.000 1.109 39 Y CA 0.824 58.932 58.100 0.013 0.000 1.239 39 Y CB 0.580 39.049 38.460 0.015 0.000 1.108 39 Y HN 0.366 nan 8.280 nan 0.000 0.548 40 A N -0.842 122.065 122.820 0.145 0.000 2.586 40 A HA 0.444 4.764 4.320 0.000 0.000 0.291 40 A C 0.270 177.893 177.584 0.064 0.000 1.062 40 A CA -0.603 51.486 52.037 0.085 0.000 0.666 40 A CB 0.599 19.648 19.000 0.082 0.000 1.281 40 A HN -0.074 nan 8.150 nan 0.000 0.421 41 E N 0.313 120.539 120.200 0.043 0.000 2.110 41 E HA -0.091 4.259 4.350 0.000 0.000 0.193 41 E C 0.422 177.050 176.600 0.046 0.000 0.988 41 E CA 1.243 57.664 56.400 0.035 0.000 0.804 41 E CB 0.008 29.723 29.700 0.025 0.000 0.745 41 E HN 0.532 nan 8.360 nan 0.000 0.458 42 R N -0.704 119.828 120.500 0.053 0.000 2.888 42 R HA 0.625 4.965 4.340 0.000 0.000 0.266 42 R C -0.925 175.422 176.300 0.078 0.000 1.020 42 R CA -0.756 55.382 56.100 0.064 0.000 0.963 42 R CB 2.427 32.756 30.300 0.048 0.000 1.197 42 R HN -0.235 nan 8.270 nan 0.000 0.481 43 V N 1.023 120.998 119.914 0.102 0.000 2.532 43 V HA 0.328 4.448 4.120 0.000 0.000 0.294 43 V C 0.335 176.477 176.094 0.080 0.000 1.036 43 V CA -0.985 61.369 62.300 0.090 0.000 0.876 43 V CB 1.654 33.564 31.823 0.146 0.000 1.012 43 V HN 0.987 nan 8.190 nan 0.000 0.432 44 G N 2.728 111.537 108.800 0.015 0.000 2.630 44 G HA2 0.381 4.341 3.960 0.000 0.000 0.236 44 G HA3 0.381 4.341 3.960 0.000 0.000 0.236 44 G C 1.134 176.010 174.900 -0.039 0.000 1.248 44 G CA 0.267 45.372 45.100 0.008 0.000 0.844 44 G HN 1.110 nan 8.290 nan 0.000 0.588 45 A N 0.925 123.752 122.820 0.011 0.000 2.019 45 A HA 0.070 4.390 4.320 0.000 0.000 0.219 45 A C 2.508 180.064 177.584 -0.047 0.000 1.164 45 A CA 2.170 54.214 52.037 0.011 0.000 0.644 45 A CB -0.548 18.493 19.000 0.068 0.000 0.805 45 A HN 1.007 nan 8.150 nan 0.000 0.449 46 G N -0.925 107.859 108.800 -0.026 0.000 2.453 46 G HA2 0.166 4.126 3.960 0.000 0.000 0.215 46 G HA3 0.166 4.126 3.960 0.000 0.000 0.215 46 G C 1.667 176.570 174.900 0.004 0.000 1.147 46 G CA 1.038 46.141 45.100 0.005 0.000 0.802 46 G HN 0.702 nan 8.290 nan 0.000 0.535 47 A N 2.031 124.814 122.820 -0.062 0.000 1.892 47 A HA -0.060 4.260 4.320 0.000 0.000 0.218 47 A C 0.988 178.535 177.584 -0.061 0.000 1.188 47 A CA 2.154 54.147 52.037 -0.074 0.000 0.631 47 A CB -1.190 17.739 19.000 -0.119 0.000 0.822 47 A HN 0.427 nan 8.150 nan 0.000 0.447 48 P HA -0.040 nan 4.420 nan 0.000 0.221 48 P C 1.621 178.919 177.300 -0.004 0.000 1.150 48 P CA 1.156 64.191 63.100 -0.108 0.000 0.800 48 P CB -0.138 31.411 31.700 -0.251 0.000 0.787 49 V N -0.413 119.504 119.914 0.004 0.000 2.244 49 V HA -0.256 3.864 4.120 0.000 0.000 0.244 49 V C 2.612 178.738 176.094 0.053 0.000 1.042 49 V CA 1.817 64.136 62.300 0.033 0.000 1.006 49 V CB -1.521 30.319 31.823 0.028 0.000 0.641 49 V HN -0.051 nan 8.190 nan 0.000 0.446 50 Y N 0.165 120.439 120.300 -0.043 0.000 2.081 50 Y HA -0.286 4.264 4.550 0.000 0.000 0.280 50 Y C 2.314 178.190 175.900 -0.040 0.000 1.163 50 Y CA 2.070 60.144 58.100 -0.043 0.000 1.135 50 Y CB -0.537 37.892 38.460 -0.051 0.000 0.970 50 Y HN 0.192 nan 8.280 nan 0.000 0.498 51 L N 0.398 121.756 121.223 0.225 0.000 2.042 51 L HA -0.168 4.172 4.340 0.000 0.000 0.210 51 L C 2.366 179.286 176.870 0.083 0.000 1.076 51 L CA 2.245 57.164 54.840 0.133 0.000 0.749 51 L CB -1.580 40.507 42.059 0.046 0.000 0.893 51 L HN 0.272 nan 8.230 nan 0.000 0.432 52 A N -0.493 122.373 122.820 0.077 0.000 1.877 52 A HA -0.108 4.212 4.320 0.000 0.000 0.216 52 A C 2.467 180.037 177.584 -0.023 0.000 1.186 52 A CA 1.997 54.089 52.037 0.092 0.000 0.620 52 A CB -1.221 17.857 19.000 0.129 0.000 0.822 52 A HN 0.587 nan 8.150 nan 0.000 0.443 53 A N -0.667 122.120 122.820 -0.056 0.000 1.978 53 A HA -0.008 4.312 4.320 0.000 0.000 0.220 53 A C 2.216 179.729 177.584 -0.118 0.000 1.170 53 A CA 1.821 53.785 52.037 -0.123 0.000 0.636 53 A CB -0.837 18.056 19.000 -0.179 0.000 0.810 53 A HN 0.391 nan 8.150 nan 0.000 0.448 54 V N 0.020 119.895 119.914 -0.066 0.000 2.358 54 V HA -0.228 3.892 4.120 0.000 0.000 0.246 54 V C 2.536 178.609 176.094 -0.034 0.000 1.047 54 V CA 1.840 64.151 62.300 0.018 0.000 1.035 54 V CB -0.676 31.199 31.823 0.086 0.000 0.658 54 V HN 0.581 nan 8.190 nan 0.000 0.452 55 L N -0.262 120.886 121.223 -0.125 0.000 2.046 55 L HA -0.198 4.142 4.340 0.000 0.000 0.208 55 L C 2.560 179.039 176.870 -0.651 0.000 1.077 55 L CA 1.903 56.607 54.840 -0.226 0.000 0.747 55 L CB -0.551 41.489 42.059 -0.032 0.000 0.896 55 L HN 0.427 nan 8.230 nan 0.000 0.432 56 E N -0.176 119.455 120.200 -0.949 0.000 2.031 56 E HA -0.293 4.057 4.350 0.000 0.000 0.193 56 E C 2.229 178.562 176.600 -0.444 0.000 0.994 56 E CA 1.514 57.270 56.400 -1.074 0.000 0.800 56 E CB -0.238 29.078 29.700 -0.640 0.000 0.752 56 E HN 0.403 nan 8.360 nan 0.000 0.447 57 Y N 1.248 121.358 120.300 -0.317 0.000 2.114 57 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 57 Y C 1.884 177.697 175.900 -0.144 0.000 1.165 57 Y CA 1.784 59.773 58.100 -0.186 0.000 1.148 57 Y CB -0.378 37.991 38.460 -0.151 0.000 0.972 57 Y HN 0.053 nan 8.280 nan 0.000 0.504 58 L N -0.856 120.079 121.223 -0.480 0.000 2.141 58 L HA -0.202 4.138 4.340 0.000 0.000 0.209 58 L C 2.340 179.013 176.870 -0.329 0.000 1.094 58 L CA 1.681 56.246 54.840 -0.457 0.000 0.763 58 L CB -0.838 41.112 42.059 -0.182 0.000 0.908 58 L HN 0.206 nan 8.230 nan 0.000 0.437 59 T N -0.110 114.286 114.554 -0.263 0.000 2.746 59 T HA -0.159 4.191 4.350 0.000 0.000 0.267 59 T C 1.992 176.609 174.700 -0.138 0.000 1.039 59 T CA 1.352 63.370 62.100 -0.136 0.000 1.142 59 T CB -0.189 68.647 68.868 -0.054 0.000 0.866 59 T HN 0.445 nan 8.240 nan 0.000 0.444 60 A N 1.152 123.853 122.820 -0.197 0.000 1.969 60 A HA -0.044 4.276 4.320 0.000 0.000 0.218 60 A C 2.159 179.641 177.584 -0.171 0.000 1.169 60 A CA 1.769 53.721 52.037 -0.142 0.000 0.635 60 A CB -0.476 18.458 19.000 -0.110 0.000 0.810 60 A HN 0.493 nan 8.150 nan 0.000 0.445 61 E N 0.299 120.320 120.200 -0.298 0.000 2.072 61 E HA -0.111 4.239 4.350 0.000 0.000 0.191 61 E C 1.667 178.180 176.600 -0.144 0.000 0.985 61 E CA 1.391 57.640 56.400 -0.253 0.000 0.801 61 E CB -0.303 29.155 29.700 -0.404 0.000 0.750 61 E HN 0.632 nan 8.360 nan 0.000 0.452 62 I N 0.080 120.572 120.570 -0.131 0.000 2.353 62 I HA -0.188 3.982 4.170 0.000 0.000 0.248 62 I C 2.144 178.235 176.117 -0.043 0.000 1.119 62 I CA 0.570 61.828 61.300 -0.070 0.000 1.417 62 I CB -0.105 37.864 38.000 -0.052 0.000 1.078 62 I HN 0.181 nan 8.210 nan 0.000 0.421 63 L N 0.463 121.659 121.223 -0.045 0.000 2.056 63 L HA -0.215 4.126 4.340 0.000 0.000 0.207 63 L C 2.586 179.440 176.870 -0.026 0.000 1.078 63 L CA 1.460 56.288 54.840 -0.021 0.000 0.749 63 L CB -0.505 41.547 42.059 -0.012 0.000 0.901 63 L HN 0.284 nan 8.230 nan 0.000 0.433 64 E N 0.903 121.079 120.200 -0.041 0.000 2.051 64 E HA -0.224 4.126 4.350 0.000 0.000 0.192 64 E C 2.171 178.751 176.600 -0.033 0.000 0.991 64 E CA 1.434 57.812 56.400 -0.036 0.000 0.799 64 E CB -0.222 29.453 29.700 -0.042 0.000 0.748 64 E HN 0.389 nan 8.360 nan 0.000 0.449 65 L N 0.197 121.400 121.223 -0.034 0.000 2.109 65 L HA 0.004 4.344 4.340 0.000 0.000 0.207 65 L C 2.630 179.488 176.870 -0.020 0.000 1.086 65 L CA 0.949 55.774 54.840 -0.026 0.000 0.760 65 L CB -0.515 41.530 42.059 -0.023 0.000 0.910 65 L HN 0.263 nan 8.230 nan 0.000 0.437 66 A N 0.509 123.323 122.820 -0.010 0.000 1.902 66 A HA -0.109 4.211 4.320 0.000 0.000 0.217 66 A C 2.441 180.005 177.584 -0.033 0.000 1.181 66 A CA 1.650 53.694 52.037 0.013 0.000 0.623 66 A CB -1.334 17.690 19.000 0.039 0.000 0.818 66 A HN 0.418 nan 8.150 nan 0.000 0.443 67 G N 0.440 109.217 108.800 -0.038 0.000 2.476 67 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 67 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 67 G C 1.386 176.229 174.900 -0.094 0.000 1.164 67 G CA 1.233 46.295 45.100 -0.064 0.000 0.768 67 G HN 0.557 nan 8.290 nan 0.000 0.560 68 N N 1.397 120.056 118.700 -0.068 0.000 2.104 68 N HA -0.089 4.651 4.740 0.000 0.000 0.190 68 N C 2.429 177.883 175.510 -0.093 0.000 1.024 68 N CA 1.376 54.386 53.050 -0.067 0.000 0.853 68 N CB -0.647 37.815 38.487 -0.041 0.000 1.008 68 N HN 0.342 nan 8.380 nan 0.000 0.424 69 A N 0.810 123.572 122.820 -0.096 0.000 1.972 69 A HA 0.085 4.405 4.320 0.000 0.000 0.219 69 A C 2.347 179.760 177.584 -0.285 0.000 1.169 69 A CA 1.706 53.683 52.037 -0.101 0.000 0.635 69 A CB -0.601 18.398 19.000 -0.002 0.000 0.810 69 A HN 0.329 nan 8.150 nan 0.000 0.446 70 A N -0.194 122.330 122.820 -0.494 0.000 1.855 70 A HA -0.127 4.193 4.320 0.000 0.000 0.215 70 A C 2.275 179.664 177.584 -0.325 0.000 1.191 70 A CA 1.513 53.077 52.037 -0.788 0.000 0.613 70 A CB -0.538 18.100 19.000 -0.602 0.000 0.829 70 A HN 0.494 nan 8.150 nan 0.000 0.442 71 R N -0.107 120.277 120.500 -0.193 0.000 2.091 71 R HA -0.183 4.157 4.340 0.000 0.000 0.238 71 R C 1.256 177.508 176.300 -0.080 0.000 1.136 71 R CA 1.974 58.011 56.100 -0.105 0.000 0.959 71 R CB -0.558 29.698 30.300 -0.073 0.000 0.856 71 R HN 0.479 nan 8.270 nan 0.000 0.437 72 D N 0.440 120.791 120.400 -0.081 0.000 2.182 72 D HA -0.139 4.501 4.640 0.000 0.000 0.201 72 D C 0.874 177.155 176.300 -0.032 0.000 0.986 72 D CA 1.079 55.052 54.000 -0.046 0.000 0.847 72 D CB -0.351 40.428 40.800 -0.034 0.000 0.942 72 D HN 0.452 nan 8.370 nan 0.000 0.467 73 N N 0.963 119.639 118.700 -0.040 0.000 2.370 73 N HA -0.017 4.723 4.740 0.000 0.000 0.198 73 N C -0.244 175.267 175.510 0.002 0.000 1.156 73 N CA 0.010 53.063 53.050 0.006 0.000 0.839 73 N CB 0.483 39.015 38.487 0.075 0.000 0.989 73 N HN 0.053 nan 8.380 nan 0.000 0.468 74 K N 0.703 121.090 120.400 -0.022 0.000 3.096 74 K HA -0.123 4.197 4.320 0.000 0.000 0.266 74 K C -0.749 175.846 176.600 -0.007 0.000 1.043 74 K CA 0.860 57.138 56.287 -0.014 0.000 0.758 74 K CB -0.829 31.670 32.500 -0.001 0.000 1.260 74 K HN 0.202 nan 8.250 nan 0.000 0.481 75 K N -0.410 119.973 120.400 -0.029 0.000 2.318 75 K HA 0.293 4.613 4.320 0.000 0.000 0.249 75 K C 0.900 177.478 176.600 -0.036 0.000 0.942 75 K CA -0.537 55.746 56.287 -0.006 0.000 0.808 75 K CB 1.890 34.419 32.500 0.049 0.000 1.189 75 K HN -0.027 nan 8.250 nan 0.000 0.428 76 T N 0.362 114.914 114.554 -0.004 0.000 3.023 76 T HA 0.084 4.434 4.350 0.000 0.000 0.249 76 T C 0.258 174.960 174.700 0.003 0.000 1.050 76 T CA 0.514 62.607 62.100 -0.012 0.000 1.088 76 T CB 0.272 69.139 68.868 -0.002 0.000 0.946 76 T HN 0.367 nan 8.240 nan 0.000 0.480 77 R N 1.595 122.118 120.500 0.039 0.000 2.255 77 R HA 0.448 4.788 4.340 0.000 0.000 0.326 77 R C -0.735 175.655 176.300 0.150 0.000 0.986 77 R CA -0.505 55.635 56.100 0.066 0.000 0.847 77 R CB 0.363 30.698 30.300 0.059 0.000 1.111 77 R HN 0.312 nan 8.270 nan 0.000 0.452 78 I N 7.089 127.744 120.570 0.142 0.000 2.668 78 I HA 0.010 4.180 4.170 0.000 0.000 0.285 78 I C 0.794 177.049 176.117 0.230 0.000 1.168 78 I CA 0.370 61.846 61.300 0.295 0.000 1.424 78 I CB 0.334 38.421 38.000 0.145 0.000 1.377 78 I HN 0.562 nan 8.210 nan 0.000 0.560 79 I N 4.324 125.005 120.570 0.186 0.000 3.237 79 I HA 0.497 4.667 4.170 0.000 0.000 0.308 79 I C -2.246 173.794 176.117 -0.129 0.000 1.093 79 I CA -2.371 58.871 61.300 -0.096 0.000 1.001 79 I CB 0.985 38.849 38.000 -0.227 0.000 1.245 79 I HN 0.205 nan 8.210 nan 0.000 0.485 80 P HA -0.128 nan 4.420 nan 0.000 0.218 80 P C 1.476 178.719 177.300 -0.095 0.000 1.149 80 P CA 1.409 64.466 63.100 -0.071 0.000 0.817 80 P CB -0.032 31.636 31.700 -0.053 0.000 0.785 81 R N -0.323 120.065 120.500 -0.187 0.000 2.105 81 R HA -0.197 4.143 4.340 0.000 0.000 0.239 81 R C 1.967 178.212 176.300 -0.092 0.000 1.135 81 R CA 1.857 57.859 56.100 -0.162 0.000 0.967 81 R CB -1.281 28.893 30.300 -0.211 0.000 0.861 81 R HN 0.316 nan 8.270 nan 0.000 0.442 82 H N -0.312 118.756 119.070 -0.004 0.000 2.389 82 H HA -0.015 4.541 4.556 0.000 0.000 0.299 82 H C 1.980 177.304 175.328 -0.007 0.000 1.081 82 H CA 1.384 57.428 56.048 -0.005 0.000 1.345 82 H CB 0.009 29.768 29.762 -0.005 0.000 1.393 82 H HN 0.136 nan 8.280 nan 0.000 0.520 83 L N 0.359 121.639 121.223 0.095 0.000 2.056 83 L HA -0.204 4.136 4.340 0.000 0.000 0.207 83 L C 2.637 179.524 176.870 0.029 0.000 1.078 83 L CA 1.237 56.106 54.840 0.049 0.000 0.749 83 L CB -0.252 41.824 42.059 0.028 0.000 0.901 83 L HN 0.273 nan 8.230 nan 0.000 0.433 84 Q N 0.458 120.269 119.800 0.018 0.000 2.119 84 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 84 Q C 2.125 178.136 176.000 0.018 0.000 0.972 84 Q CA 1.504 57.312 55.803 0.010 0.000 0.847 84 Q CB -0.149 28.588 28.738 -0.003 0.000 0.903 84 Q HN 0.457 nan 8.270 nan 0.000 0.433 85 L N -0.293 120.951 121.223 0.035 0.000 2.109 85 L HA -0.045 4.295 4.340 0.000 0.000 0.207 85 L C 2.411 179.298 176.870 0.028 0.000 1.086 85 L CA 0.888 55.750 54.840 0.037 0.000 0.760 85 L CB -0.672 41.424 42.059 0.062 0.000 0.910 85 L HN 0.339 nan 8.230 nan 0.000 0.437 86 A N 0.422 123.262 122.820 0.033 0.000 1.873 86 A HA -0.155 4.165 4.320 0.000 0.000 0.215 86 A C 2.205 179.792 177.584 0.006 0.000 1.186 86 A CA 1.334 53.380 52.037 0.016 0.000 0.616 86 A CB -0.553 18.455 19.000 0.014 0.000 0.823 86 A HN 0.298 nan 8.150 nan 0.000 0.442 87 I N -1.226 119.348 120.570 0.007 0.000 2.113 87 I HA -0.244 3.926 4.170 0.000 0.000 0.238 87 I C 2.658 178.776 176.117 0.002 0.000 1.070 87 I CA 1.587 62.888 61.300 0.001 0.000 1.332 87 I CB -0.323 37.679 38.000 0.002 0.000 1.044 87 I HN 0.161 nan 8.210 nan 0.000 0.402 88 R N 1.027 121.530 120.500 0.005 0.000 2.241 88 R HA -0.064 4.276 4.340 0.000 0.000 0.224 88 R C 1.590 177.892 176.300 0.004 0.000 1.101 88 R CA 0.781 56.884 56.100 0.004 0.000 0.995 88 R CB -0.413 29.890 30.300 0.005 0.000 0.870 88 R HN 0.371 nan 8.270 nan 0.000 0.463 89 N N 0.108 118.811 118.700 0.005 0.000 2.336 89 N HA -0.049 4.691 4.740 0.000 0.000 0.189 89 N C -0.653 174.858 175.510 0.002 0.000 1.113 89 N CA 0.305 53.358 53.050 0.004 0.000 0.858 89 N CB 0.330 38.820 38.487 0.004 0.000 0.970 89 N HN 0.194 nan 8.380 nan 0.000 0.471 90 D N 0.484 120.885 120.400 0.001 0.000 2.280 90 D HA 0.076 4.716 4.640 0.000 0.000 0.236 90 D C 1.057 177.358 176.300 0.002 0.000 1.082 90 D CA -0.362 53.638 54.000 0.000 0.000 0.834 90 D CB 1.542 42.340 40.800 -0.004 0.000 1.100 90 D HN -0.094 nan 8.370 nan 0.000 0.486 91 E N 2.736 122.938 120.200 0.004 0.000 2.058 91 E HA -0.237 4.113 4.350 0.000 0.000 0.194 91 E C 0.871 177.475 176.600 0.007 0.000 0.997 91 E CA 1.370 57.773 56.400 0.005 0.000 0.801 91 E CB 0.338 30.041 29.700 0.006 0.000 0.746 91 E HN 0.664 nan 8.360 nan 0.000 0.450 92 E N 0.260 120.465 120.200 0.009 0.000 2.046 92 E HA -0.113 4.237 4.350 0.000 0.000 0.190 92 E C 2.434 179.040 176.600 0.009 0.000 0.982 92 E CA 0.510 56.917 56.400 0.012 0.000 0.800 92 E CB -0.087 29.625 29.700 0.020 0.000 0.756 92 E HN 0.278 nan 8.360 nan 0.000 0.449 93 L N 1.428 122.652 121.223 0.002 0.000 2.079 93 L HA -0.220 4.120 4.340 0.000 0.000 0.210 93 L C 2.399 179.269 176.870 0.000 0.000 1.081 93 L CA 1.142 55.980 54.840 -0.004 0.000 0.752 93 L CB -0.427 41.623 42.059 -0.014 0.000 0.896 93 L HN 0.180 nan 8.230 nan 0.000 0.433 94 N N 0.032 118.733 118.700 0.002 0.000 2.244 94 N HA -0.212 4.528 4.740 0.000 0.000 0.183 94 N C 1.883 177.395 175.510 0.005 0.000 1.016 94 N CA 1.083 54.135 53.050 0.003 0.000 0.866 94 N CB 0.044 38.533 38.487 0.003 0.000 0.980 94 N HN 0.004 nan 8.380 nan 0.000 0.430 95 K N 0.467 120.870 120.400 0.006 0.000 2.025 95 K HA -0.059 4.261 4.320 0.000 0.000 0.207 95 K C 1.875 178.480 176.600 0.008 0.000 1.049 95 K CA 0.660 56.952 56.287 0.007 0.000 0.933 95 K CB -0.666 31.839 32.500 0.009 0.000 0.714 95 K HN 0.297 nan 8.250 nan 0.000 0.438 96 L N 1.149 122.377 121.223 0.009 0.000 2.083 96 L HA -0.068 4.272 4.340 0.000 0.000 0.209 96 L C 1.603 178.478 176.870 0.009 0.000 1.083 96 L CA 1.487 56.333 54.840 0.010 0.000 0.752 96 L CB -0.120 41.946 42.059 0.011 0.000 0.899 96 L HN 0.106 nan 8.230 nan 0.000 0.433 97 L N -0.754 120.473 121.223 0.006 0.000 2.848 97 L HA 0.243 4.583 4.340 0.000 0.000 0.240 97 L C 1.981 178.855 176.870 0.006 0.000 1.232 97 L CA 0.298 55.141 54.840 0.006 0.000 1.031 97 L CB -0.801 41.260 42.059 0.004 0.000 1.338 97 L HN 0.290 nan 8.230 nan 0.000 0.509 98 G N 0.377 109.181 108.800 0.007 0.000 2.501 98 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 98 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 98 G C 1.185 176.088 174.900 0.006 0.000 1.114 98 G CA 0.442 45.545 45.100 0.006 0.000 0.757 98 G HN 0.317 nan 8.290 nan 0.000 0.559 99 K N -0.043 120.361 120.400 0.007 0.000 3.084 99 K HA 0.442 4.762 4.320 0.000 0.000 0.210 99 K C -1.165 175.439 176.600 0.008 0.000 1.137 99 K CA -0.207 56.085 56.287 0.007 0.000 1.010 99 K CB 1.648 34.153 32.500 0.008 0.000 0.806 99 K HN 0.038 nan 8.250 nan 0.000 0.460 100 V N 0.643 120.561 119.914 0.007 0.000 2.789 100 V HA 0.365 4.485 4.120 0.000 0.000 0.311 100 V C -0.299 175.798 176.094 0.005 0.000 1.073 100 V CA -0.808 61.497 62.300 0.007 0.000 0.921 100 V CB 2.112 33.940 31.823 0.008 0.000 1.009 100 V HN 0.355 nan 8.190 nan 0.000 0.426 101 T N 3.924 118.481 114.554 0.004 0.000 2.824 101 T HA 0.619 4.969 4.350 0.000 0.000 0.282 101 T C -0.749 173.952 174.700 0.001 0.000 0.993 101 T CA -0.613 61.488 62.100 0.002 0.000 0.967 101 T CB 0.975 69.844 68.868 0.001 0.000 0.960 101 T HN 0.327 nan 8.240 nan 0.000 0.441 102 I N 4.134 124.703 120.570 -0.001 0.000 2.301 102 I HA 0.368 4.538 4.170 0.000 0.000 0.292 102 I C 1.312 177.425 176.117 -0.007 0.000 1.046 102 I CA -0.666 60.632 61.300 -0.003 0.000 1.282 102 I CB -0.031 37.966 38.000 -0.004 0.000 1.409 102 I HN 0.941 nan 8.210 nan 0.000 0.484 103 A N 6.724 129.540 122.820 -0.007 0.000 2.531 103 A HA 0.052 4.372 4.320 0.000 0.000 0.236 103 A C 1.014 178.588 177.584 -0.017 0.000 1.062 103 A CA 0.112 52.144 52.037 -0.010 0.000 0.760 103 A CB 0.096 19.091 19.000 -0.007 0.000 0.995 103 A HN 0.790 nan 8.150 nan 0.000 0.501 104 Q N -0.127 119.662 119.800 -0.019 0.000 2.481 104 Q HA -0.206 4.134 4.340 0.000 0.000 0.272 104 Q C 0.953 176.931 176.000 -0.037 0.000 1.157 104 Q CA 1.329 57.115 55.803 -0.028 0.000 0.935 104 Q CB -1.982 26.737 28.738 -0.032 0.000 1.338 104 Q HN 1.247 nan 8.270 nan 0.000 0.494 105 G N -1.252 107.531 108.800 -0.028 0.000 2.762 105 G HA2 0.391 4.351 3.960 0.000 0.000 0.209 105 G HA3 0.391 4.351 3.960 0.000 0.000 0.209 105 G C 0.861 175.746 174.900 -0.026 0.000 1.134 105 G CA 0.990 46.071 45.100 -0.031 0.000 0.781 105 G HN 0.906 nan 8.290 nan 0.000 0.528 106 G N -0.711 108.078 108.800 -0.019 0.000 2.601 106 G HA2 0.103 4.063 3.960 0.000 0.000 0.252 106 G HA3 0.103 4.063 3.960 0.000 0.000 0.252 106 G C 0.093 174.988 174.900 -0.009 0.000 1.294 106 G CA 0.834 45.925 45.100 -0.014 0.000 0.912 106 G HN 1.587 nan 8.290 nan 0.000 0.574 107 V N -2.740 117.170 119.914 -0.006 0.000 3.141 107 V HA 0.827 4.947 4.120 0.000 0.000 0.312 107 V C 0.628 176.722 176.094 -0.000 0.000 1.157 107 V CA -1.271 61.027 62.300 -0.003 0.000 1.041 107 V CB 1.731 33.552 31.823 -0.002 0.000 1.071 107 V HN 1.106 nan 8.190 nan 0.000 0.441 108 L N 3.087 124.311 121.223 0.001 0.000 2.410 108 L HA 0.382 4.722 4.340 0.000 0.000 0.273 108 L C -1.886 174.985 176.870 0.002 0.000 1.152 108 L CA -1.384 53.458 54.840 0.003 0.000 0.855 108 L CB 0.551 42.612 42.059 0.004 0.000 1.129 108 L HN 0.554 nan 8.230 nan 0.000 0.463 109 P HA 0.044 nan 4.420 nan 0.000 0.264 109 P C -0.956 176.344 177.300 -0.000 0.000 1.193 109 P CA 0.141 63.241 63.100 0.000 0.000 0.763 109 P CB 0.585 32.285 31.700 0.000 0.000 0.810 110 N N 2.954 121.653 118.700 -0.001 0.000 3.063 110 N HA 0.248 4.988 4.740 0.000 0.000 0.242 110 N C -1.769 173.740 175.510 -0.001 0.000 1.146 110 N CA -0.345 52.705 53.050 -0.001 0.000 0.974 110 N CB 0.565 39.052 38.487 -0.000 0.000 1.584 110 N HN 0.177 nan 8.380 nan 0.000 0.636 111 I N 2.475 123.044 120.570 -0.002 0.000 2.382 111 I HA 0.303 4.473 4.170 0.000 0.000 0.286 111 I C 0.072 176.188 176.117 -0.001 0.000 1.002 111 I CA -0.979 60.320 61.300 -0.001 0.000 1.135 111 I CB 1.646 39.645 38.000 -0.002 0.000 1.288 111 I HN 0.314 nan 8.210 nan 0.000 0.448 112 Q N 4.098 123.897 119.800 -0.001 0.000 2.308 112 Q HA -0.027 4.313 4.340 0.000 0.000 0.313 112 Q C 1.211 177.211 176.000 -0.000 0.000 1.075 112 Q CA 0.237 56.039 55.803 -0.000 0.000 0.995 112 Q CB 0.671 29.409 28.738 -0.000 0.000 1.107 112 Q HN 0.888 nan 8.270 nan 0.000 0.380 113 A N 3.990 126.809 122.820 -0.001 0.000 1.881 113 A HA -0.235 4.085 4.320 0.000 0.000 0.219 113 A C 1.953 179.537 177.584 -0.000 0.000 1.215 113 A CA 2.112 54.148 52.037 -0.000 0.000 0.648 113 A CB -0.872 18.128 19.000 -0.000 0.000 0.832 113 A HN 0.585 nan 8.150 nan 0.000 0.455 114 V N -0.156 119.758 119.914 0.000 0.000 2.794 114 V HA -0.193 3.927 4.120 0.000 0.000 0.260 114 V C 1.946 178.040 176.094 0.001 0.000 1.103 114 V CA 2.057 64.358 62.300 0.001 0.000 1.125 114 V CB -0.495 31.328 31.823 0.001 0.000 0.702 114 V HN 0.536 nan 8.190 nan 0.000 0.494 115 L N -0.945 120.278 121.223 0.000 0.000 2.592 115 L HA 0.239 4.579 4.340 0.000 0.000 0.227 115 L C 0.703 177.574 176.870 0.001 0.000 1.127 115 L CA -0.083 54.757 54.840 0.001 0.000 0.884 115 L CB -0.139 41.920 42.059 0.000 0.000 1.065 115 L HN 0.163 nan 8.230 nan 0.000 0.457 116 L N 1.866 123.090 121.223 0.001 0.000 2.417 116 L HA 0.232 4.572 4.340 0.000 0.000 0.268 116 L C -1.604 175.267 176.870 0.002 0.000 1.158 116 L CA -1.835 53.005 54.840 0.001 0.000 0.819 116 L CB 0.057 42.116 42.059 0.000 0.000 1.112 116 L HN -0.091 nan 8.230 nan 0.000 0.458 117 P HA 0.062 nan 4.420 nan 0.000 0.268 117 P C -0.562 176.740 177.300 0.003 0.000 1.208 117 P CA -0.253 62.849 63.100 0.003 0.000 0.777 117 P CB 0.860 32.563 31.700 0.004 0.000 0.875 118 K N 2.047 122.449 120.400 0.004 0.000 2.849 118 K HA 0.059 4.379 4.320 0.000 0.000 0.175 118 K C 1.355 177.958 176.600 0.005 0.000 1.113 118 K CA 0.029 56.318 56.287 0.004 0.000 1.286 118 K CB -1.080 31.422 32.500 0.003 0.000 1.776 118 K HN 0.250 nan 8.250 nan 0.000 0.472 119 K N -0.194 120.209 120.400 0.005 0.000 3.765 119 K HA -0.316 4.004 4.320 0.000 0.000 0.216 119 K C 1.649 178.252 176.600 0.006 0.000 0.731 119 K CA 2.562 58.852 56.287 0.005 0.000 0.732 119 K CB -1.763 30.740 32.500 0.006 0.000 0.745 119 K HN 0.674 nan 8.250 nan 0.000 0.814 120 T N 0.039 114.597 114.554 0.008 0.000 2.605 120 T HA 0.324 4.674 4.350 0.000 0.000 0.216 120 T C -1.748 172.959 174.700 0.012 0.000 0.812 120 T CA 0.398 62.504 62.100 0.010 0.000 1.352 120 T CB 0.880 69.755 68.868 0.011 0.000 1.694 120 T HN 0.588 nan 8.240 nan 0.000 0.440 121 D N 0.344 120.754 120.400 0.017 0.000 2.622 121 D HA 0.462 5.102 4.640 0.000 0.000 0.255 121 D C -0.889 175.431 176.300 0.034 0.000 1.246 121 D CA -0.367 53.647 54.000 0.022 0.000 0.795 121 D CB 1.191 42.003 40.800 0.020 0.000 1.369 121 D HN 0.683 nan 8.370 nan 0.000 0.425 122 S N -1.158 114.571 115.700 0.048 0.000 2.767 122 S HA 0.652 5.122 4.470 0.000 0.000 0.300 122 S C -0.326 174.364 174.600 0.149 0.000 1.123 122 S CA -0.235 58.008 58.200 0.072 0.000 0.992 122 S CB 0.896 64.134 63.200 0.063 0.000 1.138 122 S HN 0.997 nan 8.310 nan 0.000 0.550 123 H N -0.449 118.621 119.070 0.001 0.000 4.445 123 H HA -0.122 4.434 4.556 0.000 0.000 0.289 123 H C -0.487 174.842 175.328 0.001 0.000 0.656 123 H CA 0.660 56.708 56.048 0.001 0.000 0.800 123 H CB -0.169 29.593 29.762 0.001 0.000 1.122 123 H HN 0.951 nan 8.280 nan 0.000 0.319 124 K N 4.557 124.909 120.400 -0.081 0.000 1.871 124 K HA 0.201 4.521 4.320 0.000 0.000 0.214 124 K C 0.315 176.954 176.600 0.064 0.000 1.145 124 K CA 0.700 56.974 56.287 -0.021 0.000 1.263 124 K CB -0.488 31.967 32.500 -0.075 0.000 1.075 124 K HN 0.554 nan 8.250 nan 0.000 0.261 125 A N 5.571 128.443 122.820 0.085 0.000 3.046 125 A HA 0.050 4.370 4.320 0.000 0.000 0.259 125 A C -0.376 177.235 177.584 0.045 0.000 1.843 125 A CA 0.140 52.225 52.037 0.080 0.000 1.451 125 A CB -0.486 18.551 19.000 0.062 0.000 1.025 125 A HN 0.758 nan 8.150 nan 0.000 0.625 126 K N -1.076 119.348 120.400 0.040 0.000 3.482 126 K HA 0.158 4.478 4.320 0.000 0.000 0.971 126 K C -0.807 175.801 176.600 0.013 0.000 1.565 126 K CA 0.620 56.921 56.287 0.023 0.000 1.237 126 K CB -1.366 31.146 32.500 0.020 0.000 3.260 126 K HN 2.122 nan 8.250 nan 0.000 0.126 127 A N 2.937 125.761 122.820 0.007 0.000 2.908 127 A HA 0.650 4.970 4.320 0.000 0.000 0.272 127 A C -1.760 175.822 177.584 -0.003 0.000 1.010 127 A CA -0.116 51.922 52.037 0.001 0.000 0.545 127 A CB 0.344 19.342 19.000 -0.002 0.000 1.617 127 A HN 0.639 nan 8.150 nan 0.000 0.770 128 K N 0.000 120.396 120.400 -0.006 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 128 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543