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 1gqa_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADAEHVVEAR KGYFSLVALE FGPLAAMAKG EMPYDAAAAK AHASDLVTLT DATA SEQUENCE KYDPSDLYAP GTSADDVKGT AAKAAIWQDA DGFQAKGMAF FEAVAALEPA DATA SEQUENCE AGAGQKELAA AVGKVGGTCK SCHDDFRVKR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 2 D N 0.523 120.959 120.400 0.060 0.000 2.354 2 D HA 0.613 5.253 4.640 0.000 0.000 0.247 2 D C 1.088 177.445 176.300 0.094 0.000 1.138 2 D CA 0.264 54.312 54.000 0.079 0.000 0.958 2 D CB 1.076 41.939 40.800 0.104 0.000 1.144 2 D HN 0.800 nan 8.370 nan 0.000 0.458 3 A N 0.732 123.583 122.820 0.051 0.000 1.927 3 A HA -0.317 4.003 4.320 0.000 0.000 0.220 3 A C 1.928 179.535 177.584 0.039 0.000 1.185 3 A CA 1.903 53.959 52.037 0.031 0.000 0.639 3 A CB -1.027 17.973 19.000 0.000 0.000 0.820 3 A HN 0.780 nan 8.150 nan 0.000 0.451 4 E N -1.504 118.717 120.200 0.035 0.000 2.118 4 E HA -0.236 4.114 4.350 0.000 0.000 0.195 4 E C 1.870 178.416 176.600 -0.091 0.000 0.992 4 E CA 1.568 57.946 56.400 -0.036 0.000 0.804 4 E CB -0.235 29.419 29.700 -0.077 0.000 0.741 4 E HN 0.862 nan 8.360 nan 0.000 0.458 5 H N -0.819 118.258 119.070 0.011 0.000 2.403 5 H HA -0.025 4.531 4.556 0.000 0.000 0.298 5 H C 2.081 177.419 175.328 0.017 0.000 1.059 5 H CA 0.932 56.989 56.048 0.015 0.000 1.363 5 H CB 0.099 29.869 29.762 0.014 0.000 1.410 5 H HN -0.051 nan 8.280 nan 0.000 0.528 6 V N -0.058 119.929 119.914 0.121 0.000 2.407 6 V HA -0.218 3.902 4.120 0.000 0.000 0.248 6 V C 2.283 178.403 176.094 0.043 0.000 1.055 6 V CA 1.383 63.725 62.300 0.070 0.000 1.049 6 V CB -0.522 31.336 31.823 0.059 0.000 0.662 6 V HN 0.254 nan 8.190 nan 0.000 0.455 7 V N 0.040 119.976 119.914 0.037 0.000 2.307 7 V HA -0.259 3.861 4.120 0.000 0.000 0.245 7 V C 2.431 178.544 176.094 0.031 0.000 1.045 7 V CA 2.157 64.477 62.300 0.034 0.000 1.024 7 V CB -0.638 31.198 31.823 0.022 0.000 0.651 7 V HN 0.607 nan 8.190 nan 0.000 0.449 8 E N 0.382 120.584 120.200 0.002 0.000 2.118 8 E HA -0.213 4.137 4.350 0.000 0.000 0.195 8 E C 2.239 178.859 176.600 0.033 0.000 0.992 8 E CA 1.409 57.810 56.400 0.001 0.000 0.804 8 E CB -0.363 29.305 29.700 -0.053 0.000 0.741 8 E HN 0.615 nan 8.360 nan 0.000 0.458 9 A N 1.200 124.046 122.820 0.043 0.000 1.929 9 A HA -0.145 4.175 4.320 0.000 0.000 0.216 9 A C 2.089 179.703 177.584 0.051 0.000 1.176 9 A CA 1.308 53.373 52.037 0.046 0.000 0.628 9 A CB -0.335 18.697 19.000 0.053 0.000 0.816 9 A HN 0.067 nan 8.150 nan 0.000 0.444 10 R N 0.086 120.611 120.500 0.043 0.000 2.073 10 R HA -0.126 4.214 4.340 0.000 0.000 0.234 10 R C 2.085 178.518 176.300 0.222 0.000 1.134 10 R CA 1.873 58.012 56.100 0.065 0.000 0.952 10 R CB -0.224 30.093 30.300 0.028 0.000 0.850 10 R HN 0.494 nan 8.270 nan 0.000 0.433 11 K N -0.742 119.771 120.400 0.189 0.000 2.057 11 K HA -0.077 4.243 4.320 0.000 0.000 0.207 11 K C 2.090 178.789 176.600 0.164 0.000 1.049 11 K CA 1.318 57.731 56.287 0.212 0.000 0.931 11 K CB -0.312 32.262 32.500 0.123 0.000 0.714 11 K HN 0.377 nan 8.250 nan 0.000 0.440 12 G N 0.923 109.781 108.800 0.097 0.000 2.476 12 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 12 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 12 G C 1.424 176.334 174.900 0.017 0.000 1.164 12 G CA 1.035 46.165 45.100 0.050 0.000 0.768 12 G HN 0.322 nan 8.290 nan 0.000 0.560 13 Y N 0.839 121.063 120.300 -0.126 0.000 2.114 13 Y HA -0.153 4.397 4.550 -0.000 0.000 0.282 13 Y C 2.355 178.077 175.900 -0.297 0.000 1.165 13 Y CA 1.796 59.735 58.100 -0.268 0.000 1.148 13 Y CB -0.376 37.852 38.460 -0.387 0.000 0.972 13 Y HN 0.173 nan 8.280 nan 0.000 0.504 14 F N -0.674 119.313 119.950 0.062 0.000 2.325 14 F HA -0.120 4.407 4.527 0.000 0.000 0.299 14 F C 2.583 178.358 175.800 -0.042 0.000 1.090 14 F CA 1.413 59.409 58.000 -0.008 0.000 1.392 14 F CB -0.844 38.221 39.000 0.108 0.000 1.053 14 F HN -0.070 nan 8.300 nan 0.000 0.521 15 S N 0.303 116.061 115.700 0.095 0.000 2.402 15 S HA -0.109 4.361 4.470 0.000 0.000 0.229 15 S C 2.129 176.728 174.600 -0.001 0.000 1.021 15 S CA 0.931 59.162 58.200 0.053 0.000 0.974 15 S CB -0.386 62.838 63.200 0.040 0.000 0.800 15 S HN 0.283 nan 8.310 nan 0.000 0.484 16 L N 0.696 121.871 121.223 -0.080 0.000 2.044 16 L HA -0.034 4.306 4.340 0.000 0.000 0.205 16 L C 2.346 179.160 176.870 -0.092 0.000 1.075 16 L CA 0.698 55.477 54.840 -0.101 0.000 0.747 16 L CB -0.759 41.199 42.059 -0.167 0.000 0.903 16 L HN 0.154 nan 8.230 nan 0.000 0.435 17 V N 0.502 120.306 119.914 -0.183 0.000 2.278 17 V HA -0.381 3.739 4.120 0.000 0.000 0.251 17 V C 2.794 178.940 176.094 0.087 0.000 1.062 17 V CA 2.112 64.377 62.300 -0.058 0.000 1.038 17 V CB -1.071 30.704 31.823 -0.079 0.000 0.646 17 V HN 0.517 nan 8.190 nan 0.000 0.447 18 A N -0.469 122.410 122.820 0.098 0.000 1.902 18 A HA -0.204 4.116 4.320 0.000 0.000 0.217 18 A C 2.177 179.831 177.584 0.117 0.000 1.181 18 A CA 2.099 54.224 52.037 0.147 0.000 0.623 18 A CB -0.605 18.470 19.000 0.125 0.000 0.818 18 A HN 0.472 nan 8.150 nan 0.000 0.443 19 L N -0.405 120.853 121.223 0.059 0.000 2.079 19 L HA -0.167 4.173 4.340 0.000 0.000 0.210 19 L C 2.149 179.018 176.870 -0.002 0.000 1.081 19 L CA 2.238 57.092 54.840 0.025 0.000 0.752 19 L CB -0.331 41.739 42.059 0.018 0.000 0.896 19 L HN 0.354 nan 8.230 nan 0.000 0.433 20 E N -1.332 118.895 120.200 0.044 0.000 2.122 20 E HA -0.144 4.206 4.350 0.000 0.000 0.190 20 E C 2.047 178.664 176.600 0.028 0.000 0.977 20 E CA 0.878 57.304 56.400 0.044 0.000 0.820 20 E CB -0.396 29.378 29.700 0.123 0.000 0.770 20 E HN 0.524 nan 8.360 nan 0.000 0.462 21 F N 1.834 121.769 119.950 -0.024 0.000 2.293 21 F HA -0.002 4.525 4.527 -0.000 0.000 0.300 21 F C 2.062 177.832 175.800 -0.050 0.000 1.086 21 F CA 1.362 59.359 58.000 -0.004 0.000 1.375 21 F CB -0.341 38.695 39.000 0.060 0.000 1.045 21 F HN 0.009 nan 8.300 nan 0.000 0.516 22 G N 1.150 109.920 108.800 -0.050 0.000 2.514 22 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 22 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 22 G C -0.609 174.145 174.900 -0.243 0.000 1.198 22 G CA 1.031 46.053 45.100 -0.130 0.000 0.780 22 G HN 0.313 nan 8.290 nan 0.000 0.565 23 P HA -0.016 nan 4.420 nan 0.000 0.218 23 P C 2.083 179.238 177.300 -0.242 0.000 1.149 23 P CA 0.683 63.608 63.100 -0.292 0.000 0.817 23 P CB -0.167 31.229 31.700 -0.507 0.000 0.785 24 L N -0.892 120.151 121.223 -0.301 0.000 2.083 24 L HA -0.144 4.196 4.340 0.000 0.000 0.209 24 L C 2.539 179.212 176.870 -0.329 0.000 1.083 24 L CA 1.694 56.381 54.840 -0.256 0.000 0.752 24 L CB -1.247 40.661 42.059 -0.251 0.000 0.899 24 L HN -0.039 nan 8.230 nan 0.000 0.433 25 A N -0.055 122.451 122.820 -0.522 0.000 1.929 25 A HA -0.015 4.305 4.320 0.000 0.000 0.216 25 A C 2.531 180.004 177.584 -0.185 0.000 1.176 25 A CA 1.364 53.154 52.037 -0.413 0.000 0.628 25 A CB -0.520 18.200 19.000 -0.468 0.000 0.816 25 A HN 0.365 nan 8.150 nan 0.000 0.444 26 A N -0.511 122.214 122.820 -0.157 0.000 1.930 26 A HA -0.067 4.253 4.320 0.000 0.000 0.217 26 A C 2.227 179.782 177.584 -0.048 0.000 1.175 26 A CA 1.662 53.650 52.037 -0.082 0.000 0.627 26 A CB -0.509 18.447 19.000 -0.074 0.000 0.815 26 A HN 0.506 nan 8.150 nan 0.000 0.443 27 M N -0.635 118.938 119.600 -0.045 0.000 2.175 27 M HA -0.131 4.349 4.480 0.000 0.000 0.264 27 M C 2.438 178.755 176.300 0.028 0.000 1.063 27 M CA 1.359 56.673 55.300 0.024 0.000 1.119 27 M CB -0.305 32.338 32.600 0.071 0.000 1.377 27 M HN 0.488 nan 8.290 nan 0.000 0.415 28 A N 0.087 122.899 122.820 -0.015 0.000 2.014 28 A HA -0.104 4.216 4.320 0.000 0.000 0.218 28 A C 2.001 179.575 177.584 -0.016 0.000 1.163 28 A CA 1.291 53.318 52.037 -0.017 0.000 0.652 28 A CB -0.338 18.638 19.000 -0.040 0.000 0.808 28 A HN 0.407 nan 8.150 nan 0.000 0.449 29 K N -1.526 118.861 120.400 -0.021 0.000 2.400 29 K HA 0.186 4.506 4.320 0.000 0.000 0.194 29 K C 0.951 177.548 176.600 -0.005 0.000 1.033 29 K CA 0.489 56.769 56.287 -0.012 0.000 1.021 29 K CB 0.025 32.516 32.500 -0.014 0.000 0.808 29 K HN 0.628 nan 8.250 nan 0.000 0.505 30 G N 2.002 110.802 108.800 0.000 0.000 2.149 30 G HA2 -0.268 3.692 3.960 0.000 0.000 0.235 30 G HA3 -0.268 3.692 3.960 0.000 0.000 0.235 30 G C 0.307 175.211 174.900 0.006 0.000 1.018 30 G CA 0.369 45.474 45.100 0.008 0.000 0.728 30 G HN 0.435 nan 8.290 nan 0.000 0.508 31 E N -0.967 119.233 120.200 0.000 0.000 2.415 31 E HA 0.275 4.625 4.350 0.000 0.000 0.197 31 E C 1.377 177.977 176.600 -0.001 0.000 1.007 31 E CA 0.848 57.246 56.400 -0.003 0.000 0.890 31 E CB 0.227 29.921 29.700 -0.010 0.000 0.891 31 E HN 0.823 nan 8.360 nan 0.000 0.496 32 M N -0.002 119.600 119.600 0.002 0.000 2.446 32 M HA 0.564 5.044 4.480 0.000 0.000 0.294 32 M C -2.976 173.340 176.300 0.026 0.000 1.158 32 M CA -2.438 52.865 55.300 0.006 0.000 0.899 32 M CB 2.380 34.975 32.600 -0.007 0.000 1.687 32 M HN -0.364 nan 8.290 nan 0.000 0.455 33 P HA 0.006 nan 4.420 nan 0.000 0.267 33 P C -1.574 175.770 177.300 0.074 0.000 1.200 33 P CA 0.206 63.337 63.100 0.051 0.000 0.772 33 P CB 0.084 31.802 31.700 0.029 0.000 0.855 34 Y N 2.898 123.193 120.300 -0.008 0.000 2.569 34 Y HA 0.150 4.700 4.550 0.000 0.000 0.332 34 Y C 0.027 175.925 175.900 -0.003 0.000 1.120 34 Y CA 0.149 58.245 58.100 -0.007 0.000 1.416 34 Y CB -0.104 38.351 38.460 -0.009 0.000 1.210 34 Y HN 0.237 nan 8.280 nan 0.000 0.528 35 D N 5.330 125.373 120.400 -0.595 0.000 2.469 35 D HA 0.343 4.983 4.640 0.000 0.000 0.251 35 D C 0.437 176.329 176.300 -0.679 0.000 1.173 35 D CA 0.033 53.736 54.000 -0.495 0.000 0.882 35 D CB 1.468 42.139 40.800 -0.216 0.000 1.129 35 D HN 0.704 nan 8.370 nan 0.000 0.549 36 A N 3.622 126.007 122.820 -0.727 0.000 1.940 36 A HA -0.006 4.314 4.320 0.000 0.000 0.219 36 A C 2.036 179.489 177.584 -0.218 0.000 1.176 36 A CA 1.969 53.730 52.037 -0.461 0.000 0.631 36 A CB -0.435 18.474 19.000 -0.152 0.000 0.814 36 A HN 0.629 nan 8.150 nan 0.000 0.446 37 A N -0.200 122.511 122.820 -0.181 0.000 1.873 37 A HA 0.224 4.544 4.320 0.000 0.000 0.215 37 A C 2.529 180.028 177.584 -0.141 0.000 1.186 37 A CA 1.946 53.909 52.037 -0.125 0.000 0.616 37 A CB -1.078 17.860 19.000 -0.102 0.000 0.823 37 A HN 1.048 nan 8.150 nan 0.000 0.442 38 A N -0.110 122.616 122.820 -0.156 0.000 1.902 38 A HA 0.158 4.478 4.320 0.000 0.000 0.217 38 A C 2.490 180.009 177.584 -0.108 0.000 1.181 38 A CA 2.112 54.053 52.037 -0.161 0.000 0.623 38 A CB -1.000 17.951 19.000 -0.083 0.000 0.818 38 A HN 1.050 nan 8.150 nan 0.000 0.443 39 A N -0.225 122.540 122.820 -0.092 0.000 1.902 39 A HA -0.173 4.147 4.320 0.000 0.000 0.217 39 A C 2.115 179.698 177.584 -0.003 0.000 1.181 39 A CA 2.084 54.118 52.037 -0.006 0.000 0.623 39 A CB -0.441 18.544 19.000 -0.026 0.000 0.818 39 A HN 0.556 nan 8.150 nan 0.000 0.443 40 K N -0.325 120.045 120.400 -0.050 0.000 2.057 40 K HA -0.049 4.271 4.320 0.000 0.000 0.207 40 K C 2.123 178.689 176.600 -0.058 0.000 1.049 40 K CA 1.230 57.494 56.287 -0.038 0.000 0.931 40 K CB -0.334 32.139 32.500 -0.045 0.000 0.714 40 K HN 0.362 nan 8.250 nan 0.000 0.440 41 A N 0.894 123.641 122.820 -0.122 0.000 1.877 41 A HA -0.194 4.126 4.320 0.000 0.000 0.216 41 A C 1.930 179.417 177.584 -0.161 0.000 1.186 41 A CA 1.615 53.545 52.037 -0.177 0.000 0.620 41 A CB -0.888 17.943 19.000 -0.281 0.000 0.822 41 A HN 0.397 nan 8.150 nan 0.000 0.443 42 H N -0.327 118.729 119.070 -0.025 0.000 2.321 42 H HA -0.028 4.528 4.556 0.000 0.000 0.300 42 H C 2.616 177.944 175.328 -0.001 0.000 1.087 42 H CA 1.422 57.463 56.048 -0.011 0.000 1.319 42 H CB -0.741 29.012 29.762 -0.014 0.000 1.379 42 H HN 0.518 nan 8.280 nan 0.000 0.501 43 A N 0.886 123.770 122.820 0.107 0.000 1.892 43 A HA -0.242 4.078 4.320 0.000 0.000 0.218 43 A C 2.791 180.382 177.584 0.013 0.000 1.188 43 A CA 2.533 54.602 52.037 0.055 0.000 0.631 43 A CB -0.919 18.099 19.000 0.031 0.000 0.822 43 A HN 0.493 nan 8.150 nan 0.000 0.447 44 S N -0.418 115.279 115.700 -0.004 0.000 2.382 44 S HA -0.218 4.252 4.470 0.000 0.000 0.228 44 S C 1.664 176.259 174.600 -0.008 0.000 1.027 44 S CA 1.789 59.977 58.200 -0.019 0.000 0.991 44 S CB -0.560 62.624 63.200 -0.026 0.000 0.823 44 S HN 0.512 nan 8.310 nan 0.000 0.469 45 D N 1.128 121.533 120.400 0.007 0.000 2.144 45 D HA -0.004 4.636 4.640 0.000 0.000 0.199 45 D C 1.949 178.262 176.300 0.022 0.000 0.984 45 D CA 0.860 54.871 54.000 0.019 0.000 0.834 45 D CB -0.349 40.473 40.800 0.036 0.000 0.955 45 D HN 0.405 nan 8.370 nan 0.000 0.465 46 L N 0.113 121.353 121.223 0.029 0.000 2.046 46 L HA -0.156 4.184 4.340 0.000 0.000 0.208 46 L C 2.496 179.337 176.870 -0.049 0.000 1.077 46 L CA 0.542 55.390 54.840 0.014 0.000 0.747 46 L CB -0.160 41.922 42.059 0.039 0.000 0.896 46 L HN -0.051 nan 8.230 nan 0.000 0.432 47 V N -0.559 119.309 119.914 -0.076 0.000 2.287 47 V HA -0.332 3.788 4.120 0.000 0.000 0.248 47 V C 2.515 178.591 176.094 -0.031 0.000 1.053 47 V CA 2.442 64.668 62.300 -0.124 0.000 1.027 47 V CB -0.827 30.924 31.823 -0.120 0.000 0.646 47 V HN 0.493 nan 8.190 nan 0.000 0.447 48 T N 0.387 114.949 114.554 0.013 0.000 2.788 48 T HA -0.136 4.214 4.350 0.000 0.000 0.268 48 T C 1.853 176.626 174.700 0.122 0.000 1.044 48 T CA 1.506 63.645 62.100 0.065 0.000 1.139 48 T CB -0.300 68.598 68.868 0.051 0.000 0.867 48 T HN 0.319 nan 8.240 nan 0.000 0.454 49 L N 1.271 122.552 121.223 0.097 0.000 2.093 49 L HA -0.092 4.248 4.340 0.000 0.000 0.208 49 L C 3.007 180.073 176.870 0.328 0.000 1.085 49 L CA 1.568 56.506 54.840 0.165 0.000 0.755 49 L CB -1.168 40.899 42.059 0.013 0.000 0.904 49 L HN 0.422 nan 8.230 nan 0.000 0.435 50 T N -3.624 111.066 114.554 0.227 0.000 3.007 50 T HA -0.094 4.256 4.350 0.000 0.000 0.270 50 T C 1.760 176.739 174.700 0.465 0.000 1.107 50 T CA 0.561 62.862 62.100 0.334 0.000 1.118 50 T CB -0.103 68.781 68.868 0.027 0.000 0.889 50 T HN 0.120 nan 8.240 nan 0.000 0.506 51 K N 0.389 121.001 120.400 0.352 0.000 2.243 51 K HA 0.123 4.443 4.320 0.000 0.000 0.201 51 K C 0.514 177.243 176.600 0.216 0.000 1.051 51 K CA -0.035 56.426 56.287 0.291 0.000 0.970 51 K CB -0.502 32.124 32.500 0.211 0.000 0.755 51 K HN 0.606 nan 8.250 nan 0.000 0.465 52 Y N 3.121 123.511 120.300 0.151 0.000 2.632 52 Y HA -0.057 4.493 4.550 -0.000 0.000 0.329 52 Y C -0.140 175.792 175.900 0.054 0.000 1.174 52 Y CA -0.814 57.351 58.100 0.107 0.000 1.469 52 Y CB 0.185 38.745 38.460 0.166 0.000 1.242 52 Y HN 0.021 nan 8.280 nan 0.000 0.540 53 D N 7.932 128.029 120.400 -0.505 0.000 2.343 53 D HA 0.200 4.840 4.640 0.000 0.000 0.255 53 D C -2.120 173.829 176.300 -0.586 0.000 1.187 53 D CA -1.595 52.163 54.000 -0.403 0.000 0.875 53 D CB 1.130 41.746 40.800 -0.307 0.000 1.136 53 D HN 0.393 nan 8.370 nan 0.000 0.469 54 P HA 0.129 nan 4.420 nan 0.000 0.261 54 P C 0.831 178.145 177.300 0.023 0.000 1.352 54 P CA -0.140 62.881 63.100 -0.131 0.000 0.891 54 P CB 0.596 32.276 31.700 -0.034 0.000 1.383 55 S N 0.788 116.478 115.700 -0.018 0.000 2.368 55 S HA -0.200 4.270 4.470 0.000 0.000 0.226 55 S C 1.472 176.129 174.600 0.095 0.000 1.044 55 S CA 1.780 60.020 58.200 0.067 0.000 1.062 55 S CB -0.861 62.339 63.200 -0.000 0.000 0.931 55 S HN 0.293 nan 8.310 nan 0.000 0.440 56 D N 1.098 121.512 120.400 0.023 0.000 2.265 56 D HA -0.046 4.594 4.640 0.000 0.000 0.208 56 D C 1.634 177.944 176.300 0.016 0.000 0.977 56 D CA 0.599 54.620 54.000 0.035 0.000 0.871 56 D CB -0.274 40.542 40.800 0.027 0.000 0.925 56 D HN 0.382 nan 8.370 nan 0.000 0.485 57 L N -0.763 120.419 121.223 -0.069 0.000 2.376 57 L HA -0.089 4.251 4.340 0.000 0.000 0.219 57 L C 0.718 177.338 176.870 -0.416 0.000 1.133 57 L CA 0.667 55.340 54.840 -0.279 0.000 0.816 57 L CB -0.163 41.593 42.059 -0.506 0.000 0.933 57 L HN 0.037 nan 8.230 nan 0.000 0.449 58 Y N 0.099 120.483 120.300 0.139 0.000 2.781 58 Y HA 0.441 4.991 4.550 -0.000 0.000 0.326 58 Y C 0.942 177.109 175.900 0.446 0.000 1.019 58 Y CA -0.887 57.361 58.100 0.247 0.000 1.372 58 Y CB -0.013 38.411 38.460 -0.061 0.000 1.260 58 Y HN -0.037 nan 8.280 nan 0.000 0.546 59 A N 1.556 124.592 122.820 0.361 0.000 2.520 59 A HA 0.239 4.559 4.320 0.000 0.000 0.245 59 A C -2.262 175.433 177.584 0.186 0.000 1.072 59 A CA -1.198 50.984 52.037 0.243 0.000 0.761 59 A CB -0.170 18.895 19.000 0.108 0.000 1.004 59 A HN 0.172 nan 8.150 nan 0.000 0.499 60 P HA 0.166 nan 4.420 nan 0.000 0.266 60 P C 0.989 178.089 177.300 -0.332 0.000 1.186 60 P CA 1.880 64.821 63.100 -0.264 0.000 0.767 60 P CB 0.386 32.025 31.700 -0.101 0.000 0.820 61 G N 1.515 109.998 108.800 -0.528 0.000 2.176 61 G HA2 -0.230 3.730 3.960 0.000 0.000 0.252 61 G HA3 -0.230 3.730 3.960 0.000 0.000 0.252 61 G C 0.443 175.158 174.900 -0.308 0.000 1.024 61 G CA 0.515 45.401 45.100 -0.358 0.000 0.755 61 G HN 0.751 nan 8.290 nan 0.000 0.507 62 T N -2.457 111.836 114.554 -0.434 0.000 3.200 62 T HA 0.601 4.951 4.350 0.000 0.000 0.284 62 T C 1.145 175.749 174.700 -0.159 0.000 1.009 62 T CA 0.938 62.920 62.100 -0.198 0.000 0.907 62 T CB 0.395 69.254 68.868 -0.016 0.000 1.120 62 T HN 1.438 nan 8.240 nan 0.000 0.534 63 S N 0.689 116.172 115.700 -0.362 0.000 2.661 63 S HA 0.689 5.159 4.470 0.000 0.000 0.265 63 S C 1.851 176.449 174.600 -0.003 0.000 1.225 63 S CA -0.208 57.946 58.200 -0.077 0.000 0.986 63 S CB 0.776 63.920 63.200 -0.094 0.000 1.008 63 S HN 0.419 nan 8.310 nan 0.000 0.565 64 A N 0.188 123.047 122.820 0.065 0.000 2.121 64 A HA -0.016 4.304 4.320 0.000 0.000 0.218 64 A C 1.527 179.115 177.584 0.006 0.000 1.154 64 A CA 1.366 53.424 52.037 0.036 0.000 0.679 64 A CB -0.929 18.100 19.000 0.048 0.000 0.795 64 A HN 0.828 nan 8.150 nan 0.000 0.458 65 D N 0.088 120.484 120.400 -0.006 0.000 2.312 65 D HA -0.058 4.582 4.640 0.000 0.000 0.211 65 D C 0.819 177.092 176.300 -0.044 0.000 0.964 65 D CA 0.925 54.911 54.000 -0.022 0.000 0.877 65 D CB -0.023 40.762 40.800 -0.025 0.000 0.924 65 D HN 0.481 nan 8.370 nan 0.000 0.515 66 D N -0.337 120.024 120.400 -0.065 0.000 2.431 66 D HA 0.026 4.666 4.640 0.000 0.000 0.235 66 D C 0.968 177.237 176.300 -0.052 0.000 0.980 66 D CA 0.438 54.392 54.000 -0.077 0.000 0.912 66 D CB 1.194 41.915 40.800 -0.132 0.000 1.056 66 D HN 0.113 nan 8.370 nan 0.000 0.494 67 V N -1.519 118.371 119.914 -0.040 0.000 3.007 67 V HA 0.523 4.643 4.120 0.000 0.000 0.311 67 V C -0.498 175.589 176.094 -0.011 0.000 1.120 67 V CA -1.144 61.141 62.300 -0.024 0.000 0.980 67 V CB 2.769 34.579 31.823 -0.022 0.000 1.033 67 V HN -0.261 nan 8.190 nan 0.000 0.429 68 K N 0.970 121.365 120.400 -0.009 0.000 2.098 68 K HA 0.644 4.964 4.320 0.000 0.000 0.257 68 K C 1.071 177.671 176.600 -0.001 0.000 0.999 68 K CA 0.217 56.501 56.287 -0.004 0.000 0.924 68 K CB 1.129 33.625 32.500 -0.006 0.000 1.028 68 K HN 1.635 nan 8.250 nan 0.000 0.466 69 G N 0.493 109.294 108.800 0.003 0.000 2.176 69 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 69 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 69 G C 0.164 175.075 174.900 0.017 0.000 0.979 69 G CA 0.525 45.628 45.100 0.005 0.000 0.641 69 G HN 0.596 nan 8.290 nan 0.000 0.530 70 T N -0.754 113.815 114.554 0.026 0.000 2.888 70 T HA 0.723 5.073 4.350 0.000 0.000 0.284 70 T C 0.834 175.563 174.700 0.048 0.000 1.017 70 T CA 0.644 62.774 62.100 0.049 0.000 1.022 70 T CB 1.497 70.408 68.868 0.072 0.000 1.013 70 T HN 1.247 nan 8.240 nan 0.000 0.465 71 A N 2.635 125.487 122.820 0.053 0.000 2.508 71 A HA 0.706 5.026 4.320 0.000 0.000 0.257 71 A C 0.911 178.537 177.584 0.069 0.000 1.226 71 A CA -0.002 52.056 52.037 0.034 0.000 0.947 71 A CB -0.069 18.923 19.000 -0.012 0.000 1.079 71 A HN 0.994 nan 8.150 nan 0.000 0.531 72 A N 1.147 124.043 122.820 0.128 0.000 2.404 72 A HA 0.458 4.778 4.320 0.000 0.000 0.273 72 A C 0.317 178.041 177.584 0.233 0.000 1.144 72 A CA -0.194 51.959 52.037 0.193 0.000 0.806 72 A CB 0.013 19.191 19.000 0.297 0.000 1.080 72 A HN 0.385 nan 8.150 nan 0.000 0.509 73 K N 1.896 122.419 120.400 0.205 0.000 2.295 73 K HA 0.276 4.596 4.320 0.000 0.000 0.270 73 K C 1.370 178.167 176.600 0.328 0.000 1.011 73 K CA 0.369 56.781 56.287 0.209 0.000 0.953 73 K CB 1.015 33.607 32.500 0.154 0.000 0.956 73 K HN 0.764 nan 8.250 nan 0.000 0.477 74 A N 2.512 125.491 122.820 0.265 0.000 2.024 74 A HA -0.211 4.109 4.320 0.000 0.000 0.220 74 A C 2.111 179.910 177.584 0.357 0.000 1.164 74 A CA 2.095 54.323 52.037 0.319 0.000 0.643 74 A CB -0.584 18.503 19.000 0.145 0.000 0.806 74 A HN 0.851 nan 8.150 nan 0.000 0.451 75 A N 0.132 123.109 122.820 0.262 0.000 1.986 75 A HA -0.171 4.149 4.320 0.000 0.000 0.220 75 A C 2.025 179.813 177.584 0.339 0.000 1.171 75 A CA 1.588 53.788 52.037 0.272 0.000 0.640 75 A CB -0.657 18.450 19.000 0.179 0.000 0.811 75 A HN 0.551 nan 8.150 nan 0.000 0.451 76 I N -1.795 118.853 120.570 0.129 0.000 2.248 76 I HA -0.310 3.860 4.170 0.000 0.000 0.248 76 I C 2.424 178.179 176.117 -0.605 0.000 1.107 76 I CA 1.312 62.194 61.300 -0.698 0.000 1.373 76 I CB -0.254 36.901 38.000 -1.409 0.000 1.055 76 I HN 0.571 nan 8.210 nan 0.000 0.418 77 W N 0.477 121.698 121.300 -0.131 0.000 2.640 77 W HA -0.008 4.653 4.660 0.000 0.000 0.268 77 W C 2.488 179.000 176.519 -0.012 0.000 1.263 77 W CA 0.334 57.637 57.345 -0.071 0.000 1.344 77 W CB -0.413 29.024 29.460 -0.038 0.000 1.093 77 W HN 0.264 nan 8.180 nan 0.000 0.603 78 Q N -0.271 119.668 119.800 0.232 0.000 2.123 78 Q HA -0.129 4.211 4.340 0.000 0.000 0.199 78 Q C 0.403 176.480 176.000 0.128 0.000 0.966 78 Q CA 1.098 56.997 55.803 0.159 0.000 0.845 78 Q CB -0.082 28.742 28.738 0.144 0.000 0.907 78 Q HN -0.097 nan 8.270 nan 0.000 0.439 79 D N -0.828 119.663 120.400 0.151 0.000 2.795 79 D HA 0.295 4.935 4.640 0.000 0.000 0.335 79 D C 0.301 176.658 176.300 0.096 0.000 1.262 79 D CA -0.166 53.930 54.000 0.161 0.000 0.885 79 D CB 0.447 41.405 40.800 0.263 0.000 1.047 79 D HN 0.119 nan 8.370 nan 0.000 0.500 80 A N 1.200 124.033 122.820 0.023 0.000 1.940 80 A HA -0.185 4.135 4.320 0.000 0.000 0.219 80 A C 1.856 179.434 177.584 -0.011 0.000 1.176 80 A CA 1.295 53.308 52.037 -0.041 0.000 0.631 80 A CB -0.119 18.858 19.000 -0.038 0.000 0.814 80 A HN 0.392 nan 8.150 nan 0.000 0.446 81 D N -0.383 120.029 120.400 0.020 0.000 2.104 81 D HA -0.124 4.516 4.640 0.000 0.000 0.194 81 D C 2.105 178.423 176.300 0.029 0.000 0.994 81 D CA 1.677 55.686 54.000 0.015 0.000 0.830 81 D CB -0.576 40.239 40.800 0.026 0.000 0.959 81 D HN 0.459 nan 8.370 nan 0.000 0.452 82 G N 0.014 108.874 108.800 0.100 0.000 2.408 82 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 82 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 82 G C 1.535 176.514 174.900 0.132 0.000 1.150 82 G CA 0.060 45.261 45.100 0.169 0.000 0.776 82 G HN 0.236 nan 8.290 nan 0.000 0.542 83 F N 0.910 120.718 119.950 -0.237 0.000 2.095 83 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 83 F C 2.890 178.469 175.800 -0.369 0.000 1.104 83 F CA 2.088 59.683 58.000 -0.675 0.000 1.232 83 F CB 0.016 38.392 39.000 -1.039 0.000 0.987 83 F HN 0.219 nan 8.300 nan 0.000 0.475 84 Q N 0.203 119.843 119.800 -0.265 0.000 2.084 84 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 84 Q C 2.291 178.160 176.000 -0.219 0.000 0.978 84 Q CA 1.469 57.112 55.803 -0.268 0.000 0.844 84 Q CB -0.322 28.330 28.738 -0.144 0.000 0.898 84 Q HN 0.530 nan 8.270 nan 0.000 0.426 85 A N 1.350 124.091 122.820 -0.131 0.000 1.865 85 A HA -0.214 4.106 4.320 0.000 0.000 0.217 85 A C 1.999 179.537 177.584 -0.077 0.000 1.191 85 A CA 1.681 53.676 52.037 -0.069 0.000 0.623 85 A CB -0.440 18.555 19.000 -0.008 0.000 0.826 85 A HN 0.227 nan 8.150 nan 0.000 0.444 86 K N -0.487 119.849 120.400 -0.106 0.000 2.063 86 K HA -0.140 4.180 4.320 0.000 0.000 0.208 86 K C 2.108 178.620 176.600 -0.147 0.000 1.048 86 K CA 1.378 57.604 56.287 -0.101 0.000 0.928 86 K CB -1.168 31.285 32.500 -0.079 0.000 0.713 86 K HN 0.495 nan 8.250 nan 0.000 0.442 87 G N 1.165 109.778 108.800 -0.312 0.000 2.418 87 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 87 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 87 G C 1.665 176.596 174.900 0.051 0.000 1.158 87 G CA 0.828 45.822 45.100 -0.177 0.000 0.771 87 G HN 0.191 nan 8.290 nan 0.000 0.545 88 M N 0.487 120.079 119.600 -0.015 0.000 2.132 88 M HA 0.052 4.532 4.480 0.000 0.000 0.263 88 M C 2.991 179.364 176.300 0.121 0.000 1.065 88 M CA 1.354 56.683 55.300 0.049 0.000 1.122 88 M CB -0.113 32.477 32.600 -0.016 0.000 1.365 88 M HN 0.319 nan 8.290 nan 0.000 0.411 89 A N 0.175 123.043 122.820 0.080 0.000 1.903 89 A HA -0.268 4.052 4.320 0.000 0.000 0.219 89 A C 1.927 179.597 177.584 0.144 0.000 1.191 89 A CA 1.971 54.062 52.037 0.089 0.000 0.638 89 A CB -1.237 17.799 19.000 0.059 0.000 0.823 89 A HN 0.612 nan 8.150 nan 0.000 0.451 90 F N -0.603 119.351 119.950 0.007 0.000 2.102 90 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 90 F C 1.937 177.771 175.800 0.056 0.000 1.105 90 F CA 1.612 59.618 58.000 0.010 0.000 1.239 90 F CB -0.783 38.220 39.000 0.004 0.000 0.991 90 F HN 0.281 nan 8.300 nan 0.000 0.474 91 F N 1.321 121.178 119.950 -0.155 0.000 2.095 91 F HA -0.220 4.307 4.527 0.000 0.000 0.298 91 F C 2.371 178.058 175.800 -0.189 0.000 1.104 91 F CA 2.358 60.210 58.000 -0.247 0.000 1.232 91 F CB -0.568 38.373 39.000 -0.098 0.000 0.987 91 F HN 0.055 nan 8.300 nan 0.000 0.475 92 E N -0.072 120.165 120.200 0.060 0.000 2.110 92 E HA -0.187 4.163 4.350 0.000 0.000 0.193 92 E C 2.264 178.800 176.600 -0.108 0.000 0.988 92 E CA 1.052 57.444 56.400 -0.014 0.000 0.804 92 E CB -0.369 29.371 29.700 0.066 0.000 0.745 92 E HN 0.506 nan 8.360 nan 0.000 0.458 93 A N 0.451 123.216 122.820 -0.092 0.000 1.969 93 A HA -0.107 4.213 4.320 0.000 0.000 0.218 93 A C 2.386 179.886 177.584 -0.141 0.000 1.169 93 A CA 0.881 52.875 52.037 -0.071 0.000 0.635 93 A CB -0.340 18.661 19.000 0.001 0.000 0.810 93 A HN 0.125 nan 8.150 nan 0.000 0.445 94 V N -0.204 119.530 119.914 -0.300 0.000 2.427 94 V HA -0.199 3.921 4.120 0.000 0.000 0.248 94 V C 3.009 178.926 176.094 -0.295 0.000 1.051 94 V CA 1.708 63.805 62.300 -0.339 0.000 1.048 94 V CB -1.072 30.390 31.823 -0.601 0.000 0.666 94 V HN 0.588 nan 8.190 nan 0.000 0.456 95 A N -0.008 122.587 122.820 -0.375 0.000 1.972 95 A HA -0.066 4.254 4.320 0.000 0.000 0.219 95 A C 2.270 179.764 177.584 -0.150 0.000 1.169 95 A CA 1.891 53.751 52.037 -0.295 0.000 0.635 95 A CB -0.513 18.295 19.000 -0.320 0.000 0.810 95 A HN 0.577 nan 8.150 nan 0.000 0.446 96 A N -1.106 121.646 122.820 -0.113 0.000 2.169 96 A HA 0.282 4.602 4.320 0.000 0.000 0.212 96 A C 1.933 179.495 177.584 -0.037 0.000 1.153 96 A CA 1.038 53.040 52.037 -0.058 0.000 0.756 96 A CB -0.363 18.614 19.000 -0.038 0.000 0.813 96 A HN 0.628 nan 8.150 nan 0.000 0.471 97 L N -0.616 120.580 121.223 -0.044 0.000 2.209 97 L HA 0.065 4.405 4.340 0.000 0.000 0.207 97 L C 2.005 178.870 176.870 -0.008 0.000 1.094 97 L CA 1.846 56.681 54.840 -0.009 0.000 0.790 97 L CB -0.241 41.822 42.059 0.006 0.000 0.932 97 L HN 0.504 nan 8.230 nan 0.000 0.447 98 E N 0.329 120.509 120.200 -0.034 0.000 2.021 98 E HA -0.211 4.139 4.350 0.000 0.000 0.200 98 E C -0.622 175.973 176.600 -0.008 0.000 1.015 98 E CA 2.059 58.444 56.400 -0.026 0.000 0.824 98 E CB -0.829 28.842 29.700 -0.048 0.000 0.762 98 E HN 0.438 nan 8.360 nan 0.000 0.454 99 P HA -0.113 nan 4.420 nan 0.000 0.218 99 P C 0.839 178.147 177.300 0.014 0.000 1.149 99 P CA 1.621 64.721 63.100 0.000 0.000 0.817 99 P CB 0.017 31.714 31.700 -0.006 0.000 0.785 100 A N 0.331 123.160 122.820 0.015 0.000 2.066 100 A HA 0.124 4.444 4.320 0.000 0.000 0.218 100 A C 2.410 180.028 177.584 0.057 0.000 1.157 100 A CA 1.381 53.434 52.037 0.026 0.000 0.670 100 A CB -1.230 17.781 19.000 0.018 0.000 0.804 100 A HN 0.212 nan 8.150 nan 0.000 0.453 101 A N -0.513 122.345 122.820 0.062 0.000 1.933 101 A HA 0.163 4.483 4.320 0.000 0.000 0.218 101 A C 2.041 179.719 177.584 0.158 0.000 1.175 101 A CA 1.632 53.729 52.037 0.099 0.000 0.628 101 A CB -0.790 18.245 19.000 0.059 0.000 0.814 101 A HN 0.793 nan 8.150 nan 0.000 0.444 102 G N -1.860 107.007 108.800 0.112 0.000 3.434 102 G HA2 0.401 4.361 3.960 0.000 0.000 0.258 102 G HA3 0.401 4.361 3.960 0.000 0.000 0.258 102 G C 0.879 175.871 174.900 0.154 0.000 1.128 102 G CA 0.759 45.940 45.100 0.136 0.000 0.792 102 G HN 0.659 nan 8.290 nan 0.000 0.539 103 A N -0.384 122.509 122.820 0.122 0.000 2.238 103 A HA 0.646 4.966 4.320 0.000 0.000 0.210 103 A C 1.193 178.786 177.584 0.014 0.000 1.179 103 A CA 0.896 52.969 52.037 0.060 0.000 0.827 103 A CB 0.021 19.035 19.000 0.024 0.000 0.856 103 A HN 1.505 nan 8.150 nan 0.000 0.488 104 G N -1.877 106.910 108.800 -0.020 0.000 2.339 104 G HA2 0.099 4.059 3.960 0.000 0.000 0.381 104 G HA3 0.099 4.059 3.960 0.000 0.000 0.381 104 G C 0.125 174.577 174.900 -0.746 0.000 1.400 104 G CA 0.148 45.027 45.100 -0.368 0.000 1.002 104 G HN -0.049 nan 8.290 nan 0.000 0.633 105 Q N -0.080 119.093 119.800 -1.045 0.000 2.084 105 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 105 Q C 2.410 178.229 176.000 -0.301 0.000 0.978 105 Q CA 2.067 57.422 55.803 -0.748 0.000 0.844 105 Q CB -0.166 28.266 28.738 -0.510 0.000 0.898 105 Q HN 0.685 nan 8.270 nan 0.000 0.426 106 K N 0.122 120.388 120.400 -0.222 0.000 2.025 106 K HA -0.156 4.164 4.320 0.000 0.000 0.207 106 K C 2.065 178.613 176.600 -0.087 0.000 1.049 106 K CA 1.424 57.640 56.287 -0.119 0.000 0.933 106 K CB 0.009 32.456 32.500 -0.090 0.000 0.714 106 K HN 0.098 nan 8.250 nan 0.000 0.438 107 E N 1.350 121.493 120.200 -0.094 0.000 2.038 107 E HA -0.186 4.164 4.350 0.000 0.000 0.195 107 E C 1.855 178.437 176.600 -0.029 0.000 1.000 107 E CA 0.832 57.201 56.400 -0.051 0.000 0.803 107 E CB -0.297 29.376 29.700 -0.044 0.000 0.750 107 E HN 0.120 nan 8.360 nan 0.000 0.448 108 L N 0.334 121.535 121.223 -0.037 0.000 2.042 108 L HA -0.189 4.151 4.340 0.000 0.000 0.210 108 L C 2.081 178.956 176.870 0.009 0.000 1.076 108 L CA 2.141 56.994 54.840 0.022 0.000 0.749 108 L CB -0.810 41.311 42.059 0.103 0.000 0.893 108 L HN 0.215 nan 8.230 nan 0.000 0.432 109 A N -0.241 122.567 122.820 -0.020 0.000 1.902 109 A HA -0.119 4.201 4.320 0.000 0.000 0.217 109 A C 2.486 180.075 177.584 0.007 0.000 1.181 109 A CA 1.717 53.748 52.037 -0.010 0.000 0.623 109 A CB -0.754 18.231 19.000 -0.025 0.000 0.818 109 A HN 0.577 nan 8.150 nan 0.000 0.443 110 A N -0.036 122.785 122.820 0.001 0.000 1.877 110 A HA 0.122 4.442 4.320 0.000 0.000 0.216 110 A C 2.527 180.128 177.584 0.028 0.000 1.186 110 A CA 2.290 54.334 52.037 0.011 0.000 0.620 110 A CB -1.088 17.913 19.000 0.000 0.000 0.822 110 A HN 1.072 nan 8.150 nan 0.000 0.443 111 A N -0.747 122.091 122.820 0.029 0.000 1.898 111 A HA 0.040 4.360 4.320 0.000 0.000 0.216 111 A C 2.214 179.847 177.584 0.082 0.000 1.181 111 A CA 1.696 53.759 52.037 0.043 0.000 0.620 111 A CB -0.884 18.136 19.000 0.033 0.000 0.819 111 A HN 0.398 nan 8.150 nan 0.000 0.442 112 V N 0.053 120.019 119.914 0.086 0.000 2.407 112 V HA -0.178 3.942 4.120 0.000 0.000 0.248 112 V C 2.811 179.016 176.094 0.185 0.000 1.055 112 V CA 1.806 64.192 62.300 0.143 0.000 1.049 112 V CB -1.485 30.352 31.823 0.023 0.000 0.662 112 V HN 0.611 nan 8.190 nan 0.000 0.455 113 G N 0.081 108.946 108.800 0.108 0.000 2.476 113 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 113 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 113 G C 1.652 176.615 174.900 0.106 0.000 1.164 113 G CA 0.907 46.068 45.100 0.101 0.000 0.768 113 G HN 0.362 nan 8.290 nan 0.000 0.560 114 K N 0.389 120.841 120.400 0.088 0.000 2.032 114 K HA -0.014 4.306 4.320 0.000 0.000 0.209 114 K C 2.708 179.364 176.600 0.093 0.000 1.048 114 K CA 0.819 57.149 56.287 0.073 0.000 0.927 114 K CB -1.230 31.300 32.500 0.051 0.000 0.712 114 K HN 0.282 nan 8.250 nan 0.000 0.441 115 V N 0.789 120.784 119.914 0.134 0.000 2.255 115 V HA -0.228 3.892 4.120 0.000 0.000 0.247 115 V C 2.400 178.545 176.094 0.084 0.000 1.051 115 V CA 2.268 64.658 62.300 0.149 0.000 1.018 115 V CB -1.365 30.610 31.823 0.253 0.000 0.641 115 V HN 0.438 nan 8.190 nan 0.000 0.445 116 G N 0.181 109.082 108.800 0.169 0.000 2.513 116 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 116 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 116 G C 1.636 176.550 174.900 0.023 0.000 1.160 116 G CA 1.252 46.423 45.100 0.118 0.000 0.767 116 G HN 0.627 nan 8.290 nan 0.000 0.571 117 G N 0.413 109.241 108.800 0.047 0.000 2.440 117 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 117 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 117 G C 2.032 176.926 174.900 -0.009 0.000 1.154 117 G CA 2.453 47.567 45.100 0.023 0.000 0.767 117 G HN 0.682 nan 8.290 nan 0.000 0.552 118 T N -1.360 113.198 114.554 0.006 0.000 2.821 118 T HA -0.171 4.179 4.350 0.000 0.000 0.267 118 T C 2.327 176.936 174.700 -0.150 0.000 1.046 118 T CA 1.610 63.707 62.100 -0.005 0.000 1.139 118 T CB -0.869 68.075 68.868 0.126 0.000 0.871 118 T HN 0.273 nan 8.240 nan 0.000 0.454 119 C N 1.637 120.797 119.300 -0.235 0.000 2.432 119 C HA 0.083 4.543 4.460 0.000 0.000 0.277 119 C C 2.802 177.482 174.990 -0.516 0.000 1.249 119 C CA 1.004 59.731 59.018 -0.485 0.000 1.725 119 C CB -1.001 26.481 27.740 -0.431 0.000 2.028 119 C HN 0.744 nan 8.230 nan 0.000 0.477 120 K N 1.100 121.369 120.400 -0.218 0.000 2.167 120 K HA -0.100 4.220 4.320 0.000 0.000 0.203 120 K C 2.220 178.781 176.600 -0.065 0.000 1.052 120 K CA 1.429 57.661 56.287 -0.093 0.000 0.956 120 K CB -0.316 32.184 32.500 0.001 0.000 0.735 120 K HN 0.358 nan 8.250 nan 0.000 0.451 121 S N 0.099 115.759 115.700 -0.068 0.000 2.359 121 S HA -0.219 4.251 4.470 0.000 0.000 0.224 121 S C 2.171 176.772 174.600 0.003 0.000 1.035 121 S CA 1.495 59.681 58.200 -0.023 0.000 1.018 121 S CB -0.736 62.458 63.200 -0.010 0.000 0.876 121 S HN 0.617 nan 8.310 nan 0.000 0.448 122 C N 1.336 120.607 119.300 -0.047 0.000 2.446 122 C HA 0.015 4.475 4.460 0.000 0.000 0.277 122 C C 2.375 177.465 174.990 0.166 0.000 1.275 122 C CA 1.373 60.438 59.018 0.078 0.000 1.727 122 C CB -1.823 25.867 27.740 -0.083 0.000 2.010 122 C HN 0.790 nan 8.230 nan 0.000 0.486 123 H N -0.035 119.049 119.070 0.023 0.000 2.353 123 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 123 H C 1.848 177.172 175.328 -0.008 0.000 1.090 123 H CA 1.618 57.662 56.048 -0.006 0.000 1.327 123 H CB -0.093 29.634 29.762 -0.057 0.000 1.383 123 H HN 0.476 nan 8.280 nan 0.000 0.508 124 D N 0.419 120.876 120.400 0.095 0.000 2.133 124 D HA -0.137 4.503 4.640 0.000 0.000 0.195 124 D C 1.479 177.742 176.300 -0.061 0.000 0.997 124 D CA 1.383 55.391 54.000 0.013 0.000 0.840 124 D CB -0.220 40.576 40.800 -0.007 0.000 0.947 124 D HN 0.429 nan 8.370 nan 0.000 0.452 125 D N -1.753 118.567 120.400 -0.134 0.000 2.338 125 D HA 0.068 4.708 4.640 0.000 0.000 0.208 125 D C 1.112 177.035 176.300 -0.627 0.000 0.997 125 D CA 0.324 54.052 54.000 -0.454 0.000 0.880 125 D CB 0.104 40.434 40.800 -0.784 0.000 0.980 125 D HN 0.250 nan 8.370 nan 0.000 0.509 126 F N -0.433 119.556 119.950 0.066 0.000 2.746 126 F HA 0.292 4.819 4.527 0.000 0.000 0.320 126 F C 0.860 176.682 175.800 0.036 0.000 1.097 126 F CA -0.545 57.484 58.000 0.048 0.000 1.195 126 F CB 1.072 40.131 39.000 0.099 0.000 1.056 126 F HN -0.362 nan 8.300 nan 0.000 0.562 127 R N 1.833 122.433 120.500 0.167 0.000 2.445 127 R HA 0.522 4.862 4.340 0.000 0.000 0.308 127 R C -0.608 175.703 176.300 0.018 0.000 0.961 127 R CA -0.668 55.476 56.100 0.074 0.000 0.862 127 R CB 1.700 31.994 30.300 -0.010 0.000 1.144 127 R HN -0.011 nan 8.270 nan 0.000 0.447 128 V N 1.897 121.817 119.914 0.011 0.000 2.585 128 V HA 0.169 4.289 4.120 0.000 0.000 0.296 128 V C 0.038 176.117 176.094 -0.025 0.000 1.035 128 V CA -0.264 62.036 62.300 0.000 0.000 1.084 128 V CB 0.573 32.402 31.823 0.010 0.000 0.953 128 V HN 0.725 nan 8.190 nan 0.000 0.483 129 K N 4.915 125.302 120.400 -0.021 0.000 2.034 129 K HA 0.227 4.547 4.320 0.000 0.000 0.225 129 K C 0.284 176.869 176.600 -0.025 0.000 1.190 129 K CA 0.334 56.605 56.287 -0.027 0.000 1.152 129 K CB -0.210 32.278 32.500 -0.019 0.000 1.300 129 K HN 0.796 nan 8.250 nan 0.000 0.268 130 R N 0.000 120.480 120.500 -0.033 0.000 2.786 130 R HA 0.000 4.340 4.340 0.000 0.000 0.208 130 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 130 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535