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 3ab2_1_N DATA FIRST_RESID 3 DATA SEQUENCE EAVLTGVATD KSEAKVTVLG ISDKPGEAAK VFRALADAEI NIDMVLQNVS DATA SEQUENCE SVEDGTTDIT FTCPRSDGRR AMEILKKLQV QGNWTNVLYD DQVGKVSLVG DATA SEQUENCE AGMKSHPGVT AEFMEALRDV NVNIELISTS EIRISVLIRE DDLDAAARAL DATA SEQUENCE HEQFQ 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.335 176.600 -0.441 0.000 1.382 3 E CA 0.000 56.226 56.400 -0.290 0.000 0.976 3 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 4 A N 0.508 122.960 122.820 -0.613 0.000 2.306 4 A HA 0.860 5.180 4.320 -0.000 0.000 0.330 4 A C 0.060 177.527 177.584 -0.196 0.000 1.146 4 A CA -0.082 51.747 52.037 -0.346 0.000 0.827 4 A CB 1.549 20.351 19.000 -0.330 0.000 1.178 4 A HN 1.711 nan 8.150 nan 0.000 0.490 5 V N 2.805 122.637 119.914 -0.136 0.000 2.407 5 V HA 0.502 4.622 4.120 -0.000 0.000 0.278 5 V C -1.270 174.759 176.094 -0.109 0.000 1.037 5 V CA -0.436 61.805 62.300 -0.099 0.000 0.900 5 V CB 0.801 32.581 31.823 -0.071 0.000 0.983 5 V HN 0.654 nan 8.190 nan 0.000 0.459 6 L N 7.003 128.163 121.223 -0.106 0.000 2.366 6 L HA 0.429 4.769 4.340 -0.000 0.000 0.266 6 L C 1.290 178.107 176.870 -0.088 0.000 1.010 6 L CA 0.384 55.145 54.840 -0.132 0.000 0.879 6 L CB 1.222 43.165 42.059 -0.193 0.000 1.228 6 L HN 0.900 nan 8.230 nan 0.000 0.439 7 T N -0.792 113.720 114.554 -0.070 0.000 2.770 7 T HA 0.387 4.737 4.350 -0.000 0.000 0.258 7 T C 0.824 175.508 174.700 -0.027 0.000 1.039 7 T CA 0.723 62.799 62.100 -0.040 0.000 1.143 7 T CB 0.172 69.023 68.868 -0.028 0.000 0.866 7 T HN 0.579 nan 8.240 nan 0.000 0.428 8 G N -0.356 108.430 108.800 -0.023 0.000 2.554 8 G HA2 0.521 4.481 3.960 -0.000 0.000 0.306 8 G HA3 0.521 4.481 3.960 -0.000 0.000 0.306 8 G C -2.083 172.840 174.900 0.038 0.000 1.320 8 G CA -0.443 44.666 45.100 0.016 0.000 0.800 8 G HN 0.357 nan 8.290 nan 0.000 0.481 9 V N -0.115 119.860 119.914 0.103 0.000 2.735 9 V HA 0.845 4.965 4.120 -0.000 0.000 0.310 9 V C 0.069 176.224 176.094 0.102 0.000 1.061 9 V CA -0.320 62.054 62.300 0.123 0.000 0.913 9 V CB 1.417 33.357 31.823 0.195 0.000 1.005 9 V HN 1.593 nan 8.190 nan 0.000 0.428 10 A N 2.487 125.358 122.820 0.085 0.000 2.374 10 A HA 0.891 5.211 4.320 -0.000 0.000 0.305 10 A C -0.120 177.501 177.584 0.061 0.000 1.053 10 A CA -0.294 51.780 52.037 0.062 0.000 0.726 10 A CB 1.784 20.813 19.000 0.047 0.000 1.229 10 A HN 0.980 nan 8.150 nan 0.000 0.431 11 T N -1.178 113.404 114.554 0.046 0.000 2.948 11 T HA 0.778 5.128 4.350 -0.000 0.000 0.285 11 T C -1.102 173.617 174.700 0.031 0.000 1.019 11 T CA -0.514 61.609 62.100 0.039 0.000 1.013 11 T CB 1.904 70.789 68.868 0.028 0.000 1.117 11 T HN 0.548 nan 8.240 nan 0.000 0.533 12 D N -0.753 119.664 120.400 0.028 0.000 2.484 12 D HA 0.390 5.029 4.640 -0.000 0.000 0.206 12 D C -0.217 176.094 176.300 0.019 0.000 1.322 12 D CA -0.419 53.595 54.000 0.024 0.000 0.913 12 D CB 1.152 41.968 40.800 0.028 0.000 1.559 12 D HN 0.792 nan 8.370 nan 0.000 0.565 13 K N 0.640 121.049 120.400 0.014 0.000 2.440 13 K HA 0.243 4.563 4.320 -0.000 0.000 0.206 13 K C 1.071 177.677 176.600 0.010 0.000 1.025 13 K CA 0.557 56.849 56.287 0.009 0.000 1.135 13 K CB -0.050 32.453 32.500 0.004 0.000 0.856 13 K HN 0.369 nan 8.250 nan 0.000 0.502 14 S N -1.547 114.162 115.700 0.016 0.000 2.554 14 S HA 0.358 4.828 4.470 -0.000 0.000 0.226 14 S C 0.716 175.333 174.600 0.028 0.000 0.980 14 S CA 0.635 58.847 58.200 0.021 0.000 0.939 14 S CB -0.008 63.206 63.200 0.023 0.000 0.832 14 S HN 0.727 nan 8.310 nan 0.000 0.486 15 E N 0.664 120.879 120.200 0.025 0.000 2.232 15 E HA 0.866 5.216 4.350 -0.000 0.000 0.264 15 E C -0.462 176.150 176.600 0.020 0.000 0.973 15 E CA -0.963 55.456 56.400 0.032 0.000 0.849 15 E CB 1.369 31.088 29.700 0.032 0.000 1.198 15 E HN 0.940 nan 8.360 nan 0.000 0.407 16 A N 1.332 124.170 122.820 0.030 0.000 2.398 16 A HA 0.624 4.943 4.320 -0.000 0.000 0.301 16 A C -0.272 177.300 177.584 -0.021 0.000 1.041 16 A CA -0.509 51.535 52.037 0.012 0.000 0.711 16 A CB 0.855 19.913 19.000 0.097 0.000 1.240 16 A HN 0.738 nan 8.150 nan 0.000 0.420 17 K N 1.171 121.520 120.400 -0.085 0.000 2.110 17 K HA 0.746 5.066 4.320 -0.000 0.000 0.263 17 K C -1.398 175.071 176.600 -0.218 0.000 0.975 17 K CA -0.478 55.712 56.287 -0.162 0.000 0.895 17 K CB 1.701 34.126 32.500 -0.126 0.000 1.060 17 K HN 0.315 nan 8.250 nan 0.000 0.448 18 V N 2.431 122.057 119.914 -0.480 0.000 2.524 18 V HA 0.219 4.339 4.120 -0.000 0.000 0.297 18 V C -0.912 174.869 176.094 -0.521 0.000 1.035 18 V CA -0.797 61.201 62.300 -0.504 0.000 0.867 18 V CB 1.918 33.294 31.823 -0.745 0.000 1.004 18 V HN 0.948 nan 8.190 nan 0.000 0.426 19 T N 4.262 118.678 114.554 -0.230 0.000 2.767 19 T HA 0.508 4.858 4.350 -0.000 0.000 0.284 19 T C -0.185 174.449 174.700 -0.110 0.000 0.973 19 T CA -0.357 61.657 62.100 -0.143 0.000 0.996 19 T CB 1.614 70.430 68.868 -0.087 0.000 0.927 19 T HN 0.339 nan 8.240 nan 0.000 0.456 20 V N 5.710 125.543 119.914 -0.134 0.000 2.318 20 V HA 0.324 4.444 4.120 -0.000 0.000 0.271 20 V C 0.071 176.049 176.094 -0.193 0.000 1.030 20 V CA -0.677 61.482 62.300 -0.235 0.000 0.844 20 V CB 0.317 31.814 31.823 -0.545 0.000 1.015 20 V HN 0.726 nan 8.190 nan 0.000 0.460 21 L N 4.132 125.305 121.223 -0.083 0.000 2.326 21 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 21 L C 1.196 178.077 176.870 0.018 0.000 1.092 21 L CA 0.086 54.910 54.840 -0.027 0.000 0.810 21 L CB 1.043 43.108 42.059 0.010 0.000 1.153 21 L HN 0.862 nan 8.230 nan 0.000 0.439 22 G N 3.617 112.431 108.800 0.022 0.000 2.248 22 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.263 22 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.263 22 G C -0.420 174.561 174.900 0.134 0.000 1.082 22 G CA -0.178 44.968 45.100 0.078 0.000 0.863 22 G HN 0.568 nan 8.290 nan 0.000 0.495 23 I N 0.869 121.470 120.570 0.052 0.000 2.365 23 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 23 I C 0.775 176.969 176.117 0.127 0.000 1.004 23 I CA -0.559 60.813 61.300 0.119 0.000 1.311 23 I CB 0.984 38.904 38.000 -0.132 0.000 1.401 23 I HN 0.150 nan 8.210 nan 0.000 0.491 24 S N 5.484 121.291 115.700 0.178 0.000 2.533 24 S HA -0.017 4.453 4.470 -0.000 0.000 0.282 24 S C 0.014 174.667 174.600 0.088 0.000 1.304 24 S CA -0.228 58.041 58.200 0.115 0.000 1.063 24 S CB 0.265 63.531 63.200 0.109 0.000 0.881 24 S HN 0.566 nan 8.310 nan 0.000 0.493 25 D N 2.874 123.311 120.400 0.062 0.000 2.600 25 D HA 0.133 4.773 4.640 -0.000 0.000 0.226 25 D C 0.006 176.333 176.300 0.045 0.000 1.119 25 D CA 0.120 54.149 54.000 0.048 0.000 1.051 25 D CB -0.327 40.494 40.800 0.035 0.000 1.106 25 D HN 0.404 nan 8.370 nan 0.000 0.491 26 K N 1.728 122.160 120.400 0.054 0.000 2.422 26 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 26 K C -2.818 173.811 176.600 0.048 0.000 0.933 26 K CA -2.009 54.306 56.287 0.047 0.000 0.798 26 K CB 1.767 34.297 32.500 0.050 0.000 1.238 26 K HN -0.137 nan 8.250 nan 0.000 0.428 27 P HA 0.075 nan 4.420 nan 0.000 0.260 27 P C 0.213 177.539 177.300 0.043 0.000 1.185 27 P CA 0.958 64.079 63.100 0.035 0.000 0.763 27 P CB 0.698 32.413 31.700 0.025 0.000 0.776 28 G N 2.960 111.791 108.800 0.051 0.000 2.253 28 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.209 28 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.209 28 G C 1.038 175.994 174.900 0.093 0.000 0.997 28 G CA -0.336 44.800 45.100 0.061 0.000 0.640 28 G HN 0.465 nan 8.290 nan 0.000 0.496 29 E N 0.704 120.970 120.200 0.110 0.000 2.208 29 E HA 0.142 4.492 4.350 -0.000 0.000 0.193 29 E C 2.727 179.436 176.600 0.182 0.000 0.988 29 E CA 1.188 57.690 56.400 0.169 0.000 0.828 29 E CB -0.307 29.502 29.700 0.181 0.000 0.763 29 E HN 0.755 nan 8.360 nan 0.000 0.478 30 A N 1.645 124.550 122.820 0.142 0.000 1.898 30 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 30 A C 2.438 180.165 177.584 0.239 0.000 1.181 30 A CA 1.734 53.881 52.037 0.184 0.000 0.620 30 A CB -0.487 18.589 19.000 0.126 0.000 0.819 30 A HN 0.256 nan 8.150 nan 0.000 0.442 31 A N 0.090 123.004 122.820 0.157 0.000 1.883 31 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 31 A C 2.075 179.749 177.584 0.149 0.000 1.186 31 A CA 1.913 54.034 52.037 0.139 0.000 0.624 31 A CB -0.537 18.513 19.000 0.083 0.000 0.822 31 A HN 0.535 nan 8.150 nan 0.000 0.444 32 K N -0.555 119.937 120.400 0.155 0.000 2.127 32 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 32 K C 1.867 178.583 176.600 0.193 0.000 1.047 32 K CA 1.660 58.048 56.287 0.169 0.000 0.927 32 K CB -0.426 32.203 32.500 0.215 0.000 0.716 32 K HN 0.360 nan 8.250 nan 0.000 0.450 33 V N 0.143 120.159 119.914 0.170 0.000 2.255 33 V HA -0.177 3.943 4.120 -0.000 0.000 0.243 33 V C 1.795 177.747 176.094 -0.238 0.000 1.038 33 V CA 1.651 63.917 62.300 -0.057 0.000 1.008 33 V CB -0.410 31.195 31.823 -0.363 0.000 0.645 33 V HN 0.168 nan 8.190 nan 0.000 0.449 34 F N -0.059 119.832 119.950 -0.098 0.000 2.780 34 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 34 F C 2.324 178.072 175.800 -0.087 0.000 1.146 34 F CA 0.601 58.509 58.000 -0.154 0.000 1.428 34 F CB -0.223 38.683 39.000 -0.155 0.000 1.115 34 F HN 0.021 nan 8.300 nan 0.000 0.583 35 R N 1.317 121.876 120.500 0.098 0.000 2.075 35 R HA 0.044 4.384 4.340 -0.000 0.000 0.226 35 R C 2.185 178.499 176.300 0.023 0.000 1.114 35 R CA 1.529 57.663 56.100 0.057 0.000 0.972 35 R CB -1.032 29.301 30.300 0.056 0.000 0.869 35 R HN 0.113 nan 8.270 nan 0.000 0.437 36 A N 0.818 123.646 122.820 0.013 0.000 1.908 36 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 36 A C 2.265 179.833 177.584 -0.027 0.000 1.181 36 A CA 1.674 53.711 52.037 0.001 0.000 0.627 36 A CB -0.695 18.319 19.000 0.023 0.000 0.818 36 A HN 0.358 nan 8.150 nan 0.000 0.445 37 L N -1.067 120.107 121.223 -0.081 0.000 2.093 37 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 37 L C 3.061 179.911 176.870 -0.034 0.000 1.085 37 L CA 0.935 55.715 54.840 -0.100 0.000 0.755 37 L CB -0.535 41.365 42.059 -0.264 0.000 0.904 37 L HN 0.431 nan 8.230 nan 0.000 0.435 38 A N -0.151 122.665 122.820 -0.006 0.000 1.898 38 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 38 A C 1.902 179.492 177.584 0.009 0.000 1.181 38 A CA 1.754 53.800 52.037 0.014 0.000 0.620 38 A CB -0.435 18.582 19.000 0.029 0.000 0.819 38 A HN 0.318 nan 8.150 nan 0.000 0.442 39 D N 0.171 120.575 120.400 0.007 0.000 2.178 39 D HA -0.018 4.621 4.640 -0.000 0.000 0.201 39 D C 1.943 178.245 176.300 0.004 0.000 0.980 39 D CA 1.352 55.356 54.000 0.006 0.000 0.842 39 D CB -0.284 40.519 40.800 0.006 0.000 0.948 39 D HN 0.436 nan 8.370 nan 0.000 0.472 40 A N 0.498 123.319 122.820 0.001 0.000 2.206 40 A HA -0.062 4.258 4.320 -0.000 0.000 0.211 40 A C 0.457 178.045 177.584 0.007 0.000 1.158 40 A CA 0.409 52.448 52.037 0.002 0.000 0.761 40 A CB -0.041 18.959 19.000 -0.000 0.000 0.801 40 A HN 0.042 nan 8.150 nan 0.000 0.473 41 E N -1.548 118.657 120.200 0.008 0.000 2.637 41 E HA -0.201 4.149 4.350 -0.000 0.000 0.265 41 E C -0.485 176.126 176.600 0.019 0.000 1.073 41 E CA 0.858 57.266 56.400 0.013 0.000 0.778 41 E CB -2.428 27.279 29.700 0.012 0.000 1.362 41 E HN 0.743 nan 8.360 nan 0.000 0.413 42 I N 1.455 122.037 120.570 0.019 0.000 2.301 42 I HA 0.114 4.284 4.170 -0.000 0.000 0.292 42 I C 1.047 177.189 176.117 0.042 0.000 1.046 42 I CA -0.053 61.267 61.300 0.034 0.000 1.282 42 I CB 0.588 38.610 38.000 0.036 0.000 1.409 42 I HN -0.016 nan 8.210 nan 0.000 0.484 43 N N 8.219 126.950 118.700 0.052 0.000 2.437 43 N HA 0.223 4.963 4.740 -0.000 0.000 0.243 43 N C -0.376 175.184 175.510 0.084 0.000 1.041 43 N CA -0.618 52.466 53.050 0.055 0.000 0.940 43 N CB 0.776 39.289 38.487 0.043 0.000 1.133 43 N HN 0.494 nan 8.380 nan 0.000 0.506 44 I N 0.836 121.467 120.570 0.101 0.000 2.677 44 I HA 0.372 4.542 4.170 -0.000 0.000 0.305 44 I C 0.258 176.451 176.117 0.126 0.000 0.988 44 I CA -0.307 61.090 61.300 0.161 0.000 1.260 44 I CB 1.552 39.688 38.000 0.226 0.000 1.410 44 I HN 0.513 nan 8.210 nan 0.000 0.523 45 D N 3.367 123.854 120.400 0.144 0.000 2.928 45 D HA 0.236 4.876 4.640 -0.000 0.000 0.265 45 D C 0.470 176.828 176.300 0.097 0.000 1.542 45 D CA 0.526 54.583 54.000 0.095 0.000 1.133 45 D CB 0.284 41.132 40.800 0.080 0.000 1.057 45 D HN 0.564 nan 8.370 nan 0.000 0.331 46 M N 0.914 120.583 119.600 0.116 0.000 2.233 46 M HA 0.361 4.841 4.480 -0.000 0.000 0.350 46 M C -0.885 175.518 176.300 0.172 0.000 1.176 46 M CA -0.340 55.022 55.300 0.104 0.000 1.150 46 M CB 1.930 34.578 32.600 0.080 0.000 1.530 46 M HN -0.075 nan 8.290 nan 0.000 0.459 47 V N 4.453 124.438 119.914 0.118 0.000 2.686 47 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 47 V C -0.856 175.293 176.094 0.092 0.000 1.065 47 V CA -0.824 61.573 62.300 0.161 0.000 0.894 47 V CB 2.366 34.209 31.823 0.034 0.000 1.004 47 V HN 0.589 nan 8.190 nan 0.000 0.424 48 L N 4.317 125.612 121.223 0.119 0.000 2.439 48 L HA 0.623 4.963 4.340 -0.000 0.000 0.270 48 L C -0.670 176.240 176.870 0.066 0.000 0.972 48 L CA -0.070 54.809 54.840 0.064 0.000 0.836 48 L CB 1.795 43.882 42.059 0.046 0.000 1.255 48 L HN 0.864 nan 8.230 nan 0.000 0.404 49 Q N 3.130 122.953 119.800 0.039 0.000 2.271 49 Q HA 0.381 4.721 4.340 -0.000 0.000 0.268 49 Q C -1.337 174.673 176.000 0.016 0.000 1.021 49 Q CA -0.501 55.321 55.803 0.032 0.000 0.802 49 Q CB 2.666 31.427 28.738 0.038 0.000 1.282 49 Q HN 0.628 nan 8.270 nan 0.000 0.431 50 N N 1.001 119.708 118.700 0.012 0.000 2.491 50 N HA 0.395 5.135 4.740 -0.000 0.000 0.279 50 N C -0.556 174.959 175.510 0.008 0.000 1.236 50 N CA -0.256 52.799 53.050 0.007 0.000 0.982 50 N CB 1.444 39.934 38.487 0.006 0.000 1.194 50 N HN 0.469 nan 8.380 nan 0.000 0.582 51 V N -0.180 119.738 119.914 0.007 0.000 2.843 51 V HA 0.321 4.440 4.120 -0.000 0.000 0.305 51 V C 0.704 176.805 176.094 0.010 0.000 1.065 51 V CA -0.801 61.504 62.300 0.008 0.000 1.116 51 V CB 0.109 31.936 31.823 0.006 0.000 0.968 51 V HN 0.681 nan 8.190 nan 0.000 0.487 52 S N 2.900 118.608 115.700 0.013 0.000 2.603 52 S HA 0.383 4.852 4.470 -0.000 0.000 0.268 52 S C 0.348 174.957 174.600 0.015 0.000 1.317 52 S CA 0.120 58.330 58.200 0.016 0.000 1.012 52 S CB 1.190 64.402 63.200 0.021 0.000 0.926 52 S HN 1.624 nan 8.310 nan 0.000 0.539 53 S N 0.874 116.584 115.700 0.017 0.000 2.562 53 S HA 0.136 4.606 4.470 -0.000 0.000 0.281 53 S C 1.055 175.664 174.600 0.016 0.000 1.333 53 S CA -0.747 57.462 58.200 0.016 0.000 1.052 53 S CB 0.238 63.448 63.200 0.017 0.000 0.884 53 S HN 0.626 nan 8.310 nan 0.000 0.506 54 V N 4.039 123.961 119.914 0.014 0.000 2.548 54 V HA -0.019 4.101 4.120 -0.000 0.000 0.249 54 V C 2.527 178.630 176.094 0.014 0.000 1.055 54 V CA 1.990 64.298 62.300 0.013 0.000 1.065 54 V CB -0.905 30.924 31.823 0.011 0.000 0.681 54 V HN 0.919 nan 8.190 nan 0.000 0.462 55 E N 0.600 120.809 120.200 0.014 0.000 2.076 55 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 55 E C 1.658 178.269 176.600 0.018 0.000 0.979 55 E CA 1.484 57.893 56.400 0.015 0.000 0.807 55 E CB -0.117 29.591 29.700 0.014 0.000 0.761 55 E HN 0.597 nan 8.360 nan 0.000 0.454 56 D N -1.317 119.096 120.400 0.021 0.000 2.380 56 D HA 0.146 4.786 4.640 -0.000 0.000 0.212 56 D C 0.848 177.166 176.300 0.029 0.000 1.021 56 D CA 0.937 54.952 54.000 0.026 0.000 0.884 56 D CB 0.267 41.084 40.800 0.029 0.000 1.001 56 D HN 0.290 nan 8.370 nan 0.000 0.506 57 G N 1.916 110.732 108.800 0.027 0.000 2.221 57 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.265 57 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.265 57 G C 0.374 175.297 174.900 0.037 0.000 1.041 57 G CA 0.921 46.038 45.100 0.029 0.000 0.807 57 G HN 0.525 nan 8.290 nan 0.000 0.502 58 T N -2.853 111.724 114.554 0.037 0.000 2.906 58 T HA 0.856 5.206 4.350 -0.000 0.000 0.295 58 T C -0.105 174.613 174.700 0.030 0.000 1.075 58 T CA 0.263 62.389 62.100 0.044 0.000 1.005 58 T CB 2.914 71.816 68.868 0.056 0.000 1.136 58 T HN 0.679 nan 8.240 nan 0.000 0.498 59 T N 0.489 115.057 114.554 0.024 0.000 2.831 59 T HA 0.652 5.002 4.350 -0.000 0.000 0.287 59 T C -1.505 173.191 174.700 -0.008 0.000 1.070 59 T CA -0.967 61.140 62.100 0.010 0.000 1.010 59 T CB 1.340 70.214 68.868 0.011 0.000 1.264 59 T HN 0.683 nan 8.240 nan 0.000 0.532 60 D N 0.702 121.095 120.400 -0.012 0.000 2.192 60 D HA 0.523 5.162 4.640 -0.000 0.000 0.246 60 D C -0.580 175.708 176.300 -0.020 0.000 1.042 60 D CA -0.352 53.629 54.000 -0.030 0.000 0.847 60 D CB 1.521 42.309 40.800 -0.020 0.000 1.186 60 D HN 0.381 nan 8.370 nan 0.000 0.461 61 I N 1.406 121.951 120.570 -0.042 0.000 2.362 61 I HA 0.205 4.374 4.170 -0.000 0.000 0.289 61 I C 0.086 176.243 176.117 0.067 0.000 0.994 61 I CA -0.306 61.015 61.300 0.035 0.000 1.158 61 I CB 1.643 39.670 38.000 0.045 0.000 1.315 61 I HN 0.026 nan 8.210 nan 0.000 0.451 62 T N 6.795 121.415 114.554 0.110 0.000 2.829 62 T HA 0.701 5.051 4.350 -0.000 0.000 0.280 62 T C -0.690 174.142 174.700 0.220 0.000 0.999 62 T CA -0.370 61.765 62.100 0.059 0.000 0.983 62 T CB 1.125 69.990 68.868 -0.005 0.000 0.968 62 T HN 0.409 nan 8.240 nan 0.000 0.446 63 F N -0.382 119.598 119.950 0.052 0.000 2.613 63 F HA 0.799 5.326 4.527 -0.000 0.000 0.310 63 F C -0.123 175.716 175.800 0.066 0.000 1.085 63 F CA -1.205 56.855 58.000 0.101 0.000 0.945 63 F CB 1.043 40.155 39.000 0.186 0.000 1.298 63 F HN 0.530 nan 8.300 nan 0.000 0.455 64 T N -0.365 114.305 114.554 0.192 0.000 2.918 64 T HA 0.805 5.155 4.350 -0.000 0.000 0.286 64 T C -0.423 174.409 174.700 0.221 0.000 1.026 64 T CA -0.471 61.689 62.100 0.101 0.000 1.031 64 T CB 1.326 70.234 68.868 0.065 0.000 1.046 64 T HN 1.552 nan 8.240 nan 0.000 0.479 65 C N -0.572 118.824 119.300 0.159 0.000 3.318 65 C HA 0.815 5.274 4.460 -0.000 0.000 0.322 65 C C -3.086 171.969 174.990 0.108 0.000 1.398 65 C CA -2.299 56.820 59.018 0.168 0.000 1.339 65 C CB 0.517 28.396 27.740 0.233 0.000 1.668 65 C HN 0.679 nan 8.230 nan 0.000 0.462 66 P HA 0.152 nan 4.420 nan 0.000 0.264 66 P C 0.727 178.072 177.300 0.076 0.000 1.183 66 P CA 0.492 63.634 63.100 0.070 0.000 0.763 66 P CB 0.382 32.118 31.700 0.060 0.000 0.807 67 R N 2.674 123.214 120.500 0.066 0.000 2.159 67 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 67 R C 1.955 178.305 176.300 0.083 0.000 1.131 67 R CA 2.080 58.226 56.100 0.077 0.000 0.982 67 R CB -0.334 29.998 30.300 0.053 0.000 0.868 67 R HN 0.608 nan 8.270 nan 0.000 0.453 68 S N -0.052 115.685 115.700 0.062 0.000 2.402 68 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 68 S C 1.151 175.780 174.600 0.048 0.000 1.021 68 S CA 1.282 59.513 58.200 0.051 0.000 0.974 68 S CB 0.016 63.239 63.200 0.038 0.000 0.800 68 S HN 0.319 nan 8.310 nan 0.000 0.484 69 D N 1.298 121.731 120.400 0.054 0.000 2.340 69 D HA 0.174 4.813 4.640 -0.000 0.000 0.220 69 D C 1.886 178.212 176.300 0.043 0.000 1.039 69 D CA 0.679 54.707 54.000 0.046 0.000 0.866 69 D CB -0.251 40.584 40.800 0.057 0.000 0.913 69 D HN 0.559 nan 8.370 nan 0.000 0.523 70 G N 1.487 110.332 108.800 0.075 0.000 2.433 70 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.216 70 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.216 70 G C 1.953 176.733 174.900 -0.201 0.000 1.186 70 G CA 1.385 46.547 45.100 0.103 0.000 0.779 70 G HN 0.401 nan 8.290 nan 0.000 0.543 71 R N 0.515 120.866 120.500 -0.248 0.000 2.091 71 R HA 0.044 4.383 4.340 -0.000 0.000 0.238 71 R C 2.439 178.524 176.300 -0.358 0.000 1.136 71 R CA 1.991 57.772 56.100 -0.531 0.000 0.959 71 R CB -1.108 29.089 30.300 -0.171 0.000 0.856 71 R HN 0.482 nan 8.270 nan 0.000 0.437 72 R N -0.270 120.131 120.500 -0.165 0.000 2.081 72 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 72 R C 2.626 178.879 176.300 -0.077 0.000 1.131 72 R CA 1.479 57.523 56.100 -0.094 0.000 0.960 72 R CB -0.545 29.732 30.300 -0.039 0.000 0.856 72 R HN 0.508 nan 8.270 nan 0.000 0.436 73 A N 1.595 124.383 122.820 -0.054 0.000 1.883 73 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 73 A C 2.211 179.804 177.584 0.015 0.000 1.186 73 A CA 1.708 53.766 52.037 0.035 0.000 0.624 73 A CB -0.684 18.418 19.000 0.169 0.000 0.822 73 A HN 0.443 nan 8.150 nan 0.000 0.444 74 M N -0.022 119.507 119.600 -0.117 0.000 2.108 74 M HA -0.195 4.284 4.480 -0.000 0.000 0.261 74 M C 1.785 178.057 176.300 -0.047 0.000 1.066 74 M CA 2.326 57.561 55.300 -0.110 0.000 1.107 74 M CB -0.892 31.525 32.600 -0.305 0.000 1.356 74 M HN 0.589 nan 8.290 nan 0.000 0.406 75 E N 0.122 120.272 120.200 -0.082 0.000 2.106 75 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 75 E C 2.098 178.699 176.600 0.001 0.000 0.984 75 E CA 1.146 57.524 56.400 -0.038 0.000 0.806 75 E CB -0.041 29.627 29.700 -0.054 0.000 0.750 75 E HN 0.479 nan 8.360 nan 0.000 0.458 76 I N 0.879 121.454 120.570 0.007 0.000 2.163 76 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 76 I C 2.289 178.448 176.117 0.071 0.000 1.085 76 I CA 1.113 62.428 61.300 0.026 0.000 1.347 76 I CB -0.756 37.256 38.000 0.019 0.000 1.044 76 I HN 0.167 nan 8.210 nan 0.000 0.408 77 L N 0.640 121.935 121.223 0.120 0.000 2.056 77 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 77 L C 2.398 179.436 176.870 0.281 0.000 1.078 77 L CA 1.634 56.638 54.840 0.272 0.000 0.749 77 L CB -1.072 41.137 42.059 0.250 0.000 0.901 77 L HN 0.197 nan 8.230 nan 0.000 0.433 78 K N -0.174 120.319 120.400 0.155 0.000 2.209 78 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 78 K C 2.174 178.797 176.600 0.039 0.000 1.048 78 K CA 1.434 57.785 56.287 0.107 0.000 0.940 78 K CB -0.145 32.393 32.500 0.064 0.000 0.729 78 K HN 0.378 nan 8.250 nan 0.000 0.451 79 K N 0.819 121.231 120.400 0.020 0.000 2.365 79 K HA -0.029 4.291 4.320 -0.000 0.000 0.199 79 K C 1.736 178.292 176.600 -0.073 0.000 1.045 79 K CA 0.821 57.096 56.287 -0.021 0.000 0.962 79 K CB -0.322 32.170 32.500 -0.013 0.000 0.759 79 K HN -0.001 nan 8.250 nan 0.000 0.469 80 L N 0.863 122.021 121.223 -0.110 0.000 2.249 80 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 80 L C 2.916 179.482 176.870 -0.507 0.000 1.090 80 L CA 1.964 56.619 54.840 -0.309 0.000 0.802 80 L CB -0.427 41.405 42.059 -0.378 0.000 0.947 80 L HN 0.768 nan 8.230 nan 0.000 0.453 81 Q N 0.401 119.967 119.800 -0.391 0.000 2.172 81 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 81 Q C 1.882 177.781 176.000 -0.168 0.000 0.964 81 Q CA 1.791 57.414 55.803 -0.299 0.000 0.855 81 Q CB -0.619 28.136 28.738 0.028 0.000 0.918 81 Q HN 0.366 nan 8.270 nan 0.000 0.444 82 V N -2.212 117.636 119.914 -0.111 0.000 2.667 82 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 82 V C 2.469 178.503 176.094 -0.099 0.000 1.065 82 V CA 1.802 64.055 62.300 -0.078 0.000 1.083 82 V CB -1.548 30.247 31.823 -0.047 0.000 0.692 82 V HN 0.502 nan 8.190 nan 0.000 0.468 83 Q N 1.244 120.960 119.800 -0.141 0.000 2.224 83 Q HA 0.297 4.636 4.340 -0.000 0.000 0.203 83 Q C 1.946 177.854 176.000 -0.153 0.000 0.970 83 Q CA 2.146 57.865 55.803 -0.140 0.000 0.865 83 Q CB -0.829 27.812 28.738 -0.161 0.000 0.922 83 Q HN 2.118 nan 8.270 nan 0.000 0.445 84 G N -0.619 108.058 108.800 -0.204 0.000 2.756 84 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.151 84 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.151 84 G C 0.091 174.843 174.900 -0.247 0.000 1.071 84 G CA 0.160 45.155 45.100 -0.176 0.000 0.881 84 G HN 0.338 nan 8.290 nan 0.000 0.517 85 N N -0.875 117.564 118.700 -0.435 0.000 2.765 85 N HA 0.263 5.002 4.740 -0.000 0.000 0.230 85 N C 0.587 175.852 175.510 -0.409 0.000 1.022 85 N CA 0.911 53.574 53.050 -0.645 0.000 1.106 85 N CB 0.389 38.002 38.487 -1.458 0.000 1.527 85 N HN 0.511 nan 8.380 nan 0.000 0.507 86 W N 0.653 121.957 121.300 0.008 0.000 3.307 86 W HA 0.329 4.989 4.660 -0.000 0.000 0.325 86 W C 1.381 177.906 176.519 0.011 0.000 1.255 86 W CA -0.359 56.993 57.345 0.012 0.000 1.006 86 W CB -0.823 28.646 29.460 0.015 0.000 1.608 86 W HN -0.003 nan 8.180 nan 0.000 0.620 87 T N -1.875 112.850 114.554 0.284 0.000 3.004 87 T HA 0.089 4.439 4.350 -0.000 0.000 0.243 87 T C 0.164 174.950 174.700 0.142 0.000 1.020 87 T CA 0.880 63.072 62.100 0.155 0.000 1.145 87 T CB 0.134 69.069 68.868 0.112 0.000 0.876 87 T HN 0.248 nan 8.240 nan 0.000 0.449 88 N N -0.533 118.263 118.700 0.160 0.000 2.504 88 N HA 0.440 5.180 4.740 -0.000 0.000 0.268 88 N C -2.258 173.322 175.510 0.116 0.000 1.184 88 N CA -0.656 52.467 53.050 0.121 0.000 0.875 88 N CB 2.367 40.899 38.487 0.074 0.000 1.630 88 N HN 0.086 nan 8.380 nan 0.000 0.486 89 V N 3.265 123.243 119.914 0.108 0.000 2.325 89 V HA 0.457 4.577 4.120 -0.000 0.000 0.280 89 V C 0.331 176.461 176.094 0.060 0.000 1.016 89 V CA -0.626 61.721 62.300 0.078 0.000 0.818 89 V CB 0.804 32.701 31.823 0.124 0.000 1.019 89 V HN 0.562 nan 8.190 nan 0.000 0.434 90 L N 4.075 125.317 121.223 0.032 0.000 2.468 90 L HA 0.609 4.949 4.340 -0.000 0.000 0.254 90 L C -0.649 176.273 176.870 0.086 0.000 1.171 90 L CA -0.497 54.368 54.840 0.043 0.000 0.809 90 L CB 1.132 43.192 42.059 0.001 0.000 1.155 90 L HN 0.697 nan 8.230 nan 0.000 0.473 91 Y N 0.690 120.946 120.300 -0.072 0.000 2.474 91 Y HA 0.414 4.964 4.550 -0.000 0.000 0.326 91 Y C -1.885 173.973 175.900 -0.070 0.000 1.160 91 Y CA -1.536 56.511 58.100 -0.089 0.000 1.056 91 Y CB 1.636 40.059 38.460 -0.061 0.000 1.330 91 Y HN 0.515 nan 8.280 nan 0.000 0.447 92 D N 3.838 123.868 120.400 -0.618 0.000 2.763 92 D HA 0.248 4.888 4.640 -0.000 0.000 0.235 92 D C -0.734 175.244 176.300 -0.536 0.000 1.334 92 D CA -0.404 53.258 54.000 -0.563 0.000 0.950 92 D CB 1.278 41.922 40.800 -0.259 0.000 1.433 92 D HN 0.642 nan 8.370 nan 0.000 0.580 93 D N 1.662 121.735 120.400 -0.544 0.000 2.369 93 D HA 0.107 4.747 4.640 -0.000 0.000 0.211 93 D C 0.619 176.835 176.300 -0.139 0.000 1.077 93 D CA 0.233 54.074 54.000 -0.265 0.000 0.842 93 D CB -0.176 40.513 40.800 -0.184 0.000 0.947 93 D HN 0.324 nan 8.370 nan 0.000 0.509 94 Q N 0.526 120.239 119.800 -0.146 0.000 2.404 94 Q HA 0.563 4.903 4.340 -0.000 0.000 0.368 94 Q C -0.378 175.579 176.000 -0.070 0.000 0.939 94 Q CA -0.525 55.226 55.803 -0.087 0.000 1.099 94 Q CB 0.175 28.864 28.738 -0.082 0.000 1.284 94 Q HN 0.234 nan 8.270 nan 0.000 0.421 95 V N 0.277 120.152 119.914 -0.065 0.000 2.417 95 V HA 0.923 5.043 4.120 -0.000 0.000 0.291 95 V C 0.309 176.390 176.094 -0.022 0.000 1.024 95 V CA -0.165 62.107 62.300 -0.047 0.000 0.861 95 V CB 1.483 33.272 31.823 -0.058 0.000 0.985 95 V HN 0.595 nan 8.190 nan 0.000 0.436 96 G N 4.686 113.480 108.800 -0.010 0.000 2.471 96 G HA2 0.639 4.598 3.960 -0.000 0.000 0.332 96 G HA3 0.639 4.598 3.960 -0.000 0.000 0.332 96 G C -1.250 173.661 174.900 0.018 0.000 1.176 96 G CA -0.718 44.385 45.100 0.004 0.000 0.949 96 G HN 0.797 nan 8.290 nan 0.000 0.488 97 K N -0.485 119.932 120.400 0.028 0.000 2.427 97 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 97 K C -1.860 174.776 176.600 0.060 0.000 0.931 97 K CA -0.703 55.610 56.287 0.044 0.000 0.793 97 K CB 2.733 35.256 32.500 0.039 0.000 1.211 97 K HN 0.438 nan 8.250 nan 0.000 0.426 98 V N 2.364 122.334 119.914 0.093 0.000 2.760 98 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 98 V C -1.593 174.612 176.094 0.185 0.000 1.077 98 V CA -0.198 62.176 62.300 0.123 0.000 0.910 98 V CB 2.290 34.182 31.823 0.116 0.000 1.008 98 V HN 0.883 nan 8.190 nan 0.000 0.424 99 S N 5.643 121.444 115.700 0.169 0.000 2.569 99 S HA 0.714 5.184 4.470 -0.000 0.000 0.280 99 S C -1.282 173.428 174.600 0.183 0.000 1.111 99 S CA -0.492 57.802 58.200 0.157 0.000 0.887 99 S CB 1.763 65.004 63.200 0.068 0.000 1.095 99 S HN 0.889 nan 8.310 nan 0.000 0.476 100 L N 3.370 124.692 121.223 0.165 0.000 2.301 100 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 100 L C -1.067 175.786 176.870 -0.028 0.000 1.022 100 L CA -0.407 54.486 54.840 0.089 0.000 0.854 100 L CB 0.659 42.801 42.059 0.140 0.000 1.226 100 L HN 0.464 nan 8.230 nan 0.000 0.429 101 V N 5.121 125.019 119.914 -0.027 0.000 2.607 101 V HA 0.942 5.062 4.120 -0.000 0.000 0.289 101 V C 0.821 176.872 176.094 -0.073 0.000 1.053 101 V CA 0.478 62.752 62.300 -0.043 0.000 0.996 101 V CB 0.599 32.411 31.823 -0.019 0.000 0.995 101 V HN 0.992 nan 8.190 nan 0.000 0.476 102 G N 2.150 110.906 108.800 -0.073 0.000 2.435 102 G HA2 0.775 4.735 3.960 -0.000 0.000 0.228 102 G HA3 0.775 4.735 3.960 -0.000 0.000 0.228 102 G C -1.259 173.599 174.900 -0.070 0.000 1.198 102 G CA 0.230 45.281 45.100 -0.083 0.000 0.948 102 G HN 1.401 nan 8.290 nan 0.000 0.487 103 A N -2.324 120.451 122.820 -0.076 0.000 2.599 103 A HA 0.784 5.104 4.320 -0.000 0.000 0.294 103 A C 0.601 178.146 177.584 -0.064 0.000 1.055 103 A CA 1.004 53.005 52.037 -0.060 0.000 0.683 103 A CB 0.794 19.765 19.000 -0.047 0.000 1.278 103 A HN 2.717 nan 8.150 nan 0.000 0.412 104 G N 0.316 109.089 108.800 -0.045 0.000 2.198 104 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.257 104 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.257 104 G C 0.660 175.547 174.900 -0.020 0.000 1.042 104 G CA 0.775 45.857 45.100 -0.030 0.000 0.791 104 G HN 0.901 nan 8.290 nan 0.000 0.502 105 M N -0.856 118.728 119.600 -0.026 0.000 2.492 105 M HA 0.090 4.570 4.480 -0.000 0.000 0.262 105 M C 2.462 178.780 176.300 0.029 0.000 1.090 105 M CA 1.358 56.651 55.300 -0.011 0.000 1.110 105 M CB -0.118 32.451 32.600 -0.050 0.000 1.407 105 M HN 0.338 nan 8.290 nan 0.000 0.470 106 K N 0.563 120.975 120.400 0.020 0.000 2.009 106 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 106 K C 1.929 178.557 176.600 0.046 0.000 1.049 106 K CA 1.695 57.995 56.287 0.022 0.000 0.929 106 K CB 0.008 32.514 32.500 0.009 0.000 0.714 106 K HN 0.150 nan 8.250 nan 0.000 0.440 107 S N -0.260 115.488 115.700 0.080 0.000 2.442 107 S HA -0.109 4.361 4.470 -0.000 0.000 0.236 107 S C 0.048 174.698 174.600 0.084 0.000 1.007 107 S CA 0.907 59.164 58.200 0.096 0.000 0.965 107 S CB -0.207 63.083 63.200 0.149 0.000 0.773 107 S HN 0.322 nan 8.310 nan 0.000 0.504 108 H N 0.625 119.696 119.070 0.002 0.000 2.643 108 H HA 0.267 4.823 4.556 -0.000 0.000 0.259 108 H C -1.833 173.507 175.328 0.019 0.000 1.298 108 H CA -2.069 53.988 56.048 0.014 0.000 1.301 108 H CB 0.896 30.669 29.762 0.019 0.000 1.422 108 H HN 0.107 nan 8.280 nan 0.000 0.521 109 P HA -0.058 nan 4.420 nan 0.000 0.229 109 P C 1.721 179.066 177.300 0.075 0.000 1.160 109 P CA 0.722 63.851 63.100 0.048 0.000 0.777 109 P CB 0.327 32.036 31.700 0.014 0.000 0.814 110 G N 0.734 109.587 108.800 0.088 0.000 2.450 110 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 110 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 110 G C 1.605 176.621 174.900 0.192 0.000 1.130 110 G CA 0.707 45.880 45.100 0.121 0.000 0.760 110 G HN 0.183 nan 8.290 nan 0.000 0.557 111 V N 0.890 120.934 119.914 0.217 0.000 2.295 111 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 111 V C 3.118 179.373 176.094 0.268 0.000 1.049 111 V CA 2.358 64.814 62.300 0.261 0.000 1.024 111 V CB -1.024 30.859 31.823 0.099 0.000 0.648 111 V HN 0.382 nan 8.190 nan 0.000 0.447 112 T N 0.251 114.895 114.554 0.150 0.000 2.867 112 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 112 T C 2.038 176.850 174.700 0.188 0.000 1.057 112 T CA 1.435 63.606 62.100 0.119 0.000 1.136 112 T CB -0.360 68.522 68.868 0.024 0.000 0.874 112 T HN 0.567 nan 8.240 nan 0.000 0.466 113 A N 1.935 124.852 122.820 0.160 0.000 1.845 113 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 113 A C 2.166 179.851 177.584 0.168 0.000 1.195 113 A CA 1.472 53.591 52.037 0.137 0.000 0.616 113 A CB -0.589 18.468 19.000 0.094 0.000 0.832 113 A HN 0.532 nan 8.150 nan 0.000 0.443 114 E N -1.517 118.801 120.200 0.197 0.000 2.265 114 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 114 E C 1.618 178.343 176.600 0.207 0.000 0.996 114 E CA 0.885 57.369 56.400 0.140 0.000 0.832 114 E CB -0.232 29.514 29.700 0.078 0.000 0.756 114 E HN 0.720 nan 8.360 nan 0.000 0.491 115 F N 0.972 121.072 119.950 0.250 0.000 2.113 115 F HA -0.209 4.317 4.527 -0.000 0.000 0.297 115 F C 2.144 178.013 175.800 0.115 0.000 1.103 115 F CA 1.178 59.321 58.000 0.238 0.000 1.248 115 F CB 0.127 39.241 39.000 0.191 0.000 0.999 115 F HN -0.040 nan 8.300 nan 0.000 0.475 116 M N 0.022 119.849 119.600 0.378 0.000 2.254 116 M HA -0.116 4.364 4.480 -0.000 0.000 0.265 116 M C 1.914 178.269 176.300 0.091 0.000 1.066 116 M CA 1.356 56.799 55.300 0.237 0.000 1.123 116 M CB -1.360 31.354 32.600 0.190 0.000 1.388 116 M HN 0.252 nan 8.290 nan 0.000 0.425 117 E N 0.689 120.929 120.200 0.066 0.000 2.106 117 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 117 E C 2.191 178.770 176.600 -0.036 0.000 0.984 117 E CA 1.134 57.541 56.400 0.012 0.000 0.806 117 E CB -0.113 29.590 29.700 0.006 0.000 0.750 117 E HN 0.488 nan 8.360 nan 0.000 0.458 118 A N 1.084 123.858 122.820 -0.076 0.000 1.865 118 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 118 A C 2.091 179.605 177.584 -0.116 0.000 1.191 118 A CA 1.341 53.298 52.037 -0.134 0.000 0.623 118 A CB -0.550 18.322 19.000 -0.213 0.000 0.826 118 A HN 0.109 nan 8.150 nan 0.000 0.444 119 L N -0.459 120.689 121.223 -0.126 0.000 2.141 119 L HA -0.057 4.282 4.340 -0.000 0.000 0.209 119 L C 2.539 179.386 176.870 -0.038 0.000 1.094 119 L CA 1.918 56.705 54.840 -0.088 0.000 0.763 119 L CB -0.765 41.250 42.059 -0.074 0.000 0.908 119 L HN 0.499 nan 8.230 nan 0.000 0.437 120 R N 0.082 120.570 120.500 -0.021 0.000 2.091 120 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 120 R C 1.032 177.320 176.300 -0.020 0.000 1.136 120 R CA 1.755 57.849 56.100 -0.009 0.000 0.959 120 R CB -0.213 30.088 30.300 0.002 0.000 0.856 120 R HN 0.311 nan 8.270 nan 0.000 0.437 121 D N 0.401 120.782 120.400 -0.032 0.000 2.352 121 D HA -0.039 4.601 4.640 -0.000 0.000 0.232 121 D C 0.895 177.174 176.300 -0.035 0.000 1.055 121 D CA 0.647 54.627 54.000 -0.034 0.000 0.891 121 D CB 0.680 41.454 40.800 -0.043 0.000 0.897 121 D HN 0.304 nan 8.370 nan 0.000 0.529 122 V N -2.958 116.936 119.914 -0.035 0.000 3.111 122 V HA 0.284 4.404 4.120 -0.000 0.000 0.343 122 V C 0.475 176.555 176.094 -0.023 0.000 1.417 122 V CA -0.664 61.618 62.300 -0.031 0.000 1.142 122 V CB -0.151 31.649 31.823 -0.037 0.000 1.114 122 V HN -0.071 nan 8.190 nan 0.000 0.520 123 N N 0.705 119.394 118.700 -0.018 0.000 2.740 123 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 123 N C -0.423 175.080 175.510 -0.010 0.000 1.062 123 N CA 1.053 54.096 53.050 -0.012 0.000 0.704 123 N CB -1.105 37.375 38.487 -0.011 0.000 0.968 123 N HN 0.583 nan 8.380 nan 0.000 0.547 124 V N 1.882 121.790 119.914 -0.011 0.000 2.333 124 V HA 0.225 4.344 4.120 -0.000 0.000 0.274 124 V C 0.633 176.731 176.094 0.007 0.000 1.028 124 V CA -0.921 61.376 62.300 -0.006 0.000 0.851 124 V CB 1.372 33.187 31.823 -0.014 0.000 1.000 124 V HN 0.360 nan 8.190 nan 0.000 0.456 125 N N 5.051 123.756 118.700 0.009 0.000 2.405 125 N HA 0.235 4.975 4.740 -0.000 0.000 0.260 125 N C -0.363 175.164 175.510 0.029 0.000 1.152 125 N CA -0.122 52.938 53.050 0.016 0.000 0.948 125 N CB 0.396 38.888 38.487 0.009 0.000 1.111 125 N HN 0.609 nan 8.380 nan 0.000 0.485 126 I N 3.309 123.906 120.570 0.046 0.000 2.406 126 I HA 0.016 4.186 4.170 -0.000 0.000 0.293 126 I C 1.199 177.341 176.117 0.042 0.000 1.101 126 I CA 0.185 61.524 61.300 0.065 0.000 1.334 126 I CB 0.571 38.632 38.000 0.102 0.000 1.421 126 I HN 0.615 nan 8.210 nan 0.000 0.513 127 E N 5.780 125.999 120.200 0.032 0.000 2.340 127 E HA 0.249 4.599 4.350 -0.000 0.000 0.194 127 E C -0.084 176.524 176.600 0.013 0.000 0.996 127 E CA 0.336 56.745 56.400 0.015 0.000 0.869 127 E CB 0.759 30.461 29.700 0.003 0.000 0.835 127 E HN 0.491 nan 8.360 nan 0.000 0.493 128 L N 0.943 122.179 121.223 0.021 0.000 2.611 128 L HA 0.418 4.758 4.340 -0.000 0.000 0.260 128 L C -1.896 174.984 176.870 0.016 0.000 0.924 128 L CA -0.427 54.421 54.840 0.014 0.000 0.901 128 L CB 1.643 43.706 42.059 0.006 0.000 1.369 128 L HN -0.110 nan 8.230 nan 0.000 0.415 129 I N 2.905 123.477 120.570 0.002 0.000 2.608 129 I HA 0.567 4.737 4.170 -0.000 0.000 0.295 129 I C -0.573 175.523 176.117 -0.034 0.000 1.049 129 I CA -0.586 60.701 61.300 -0.022 0.000 1.063 129 I CB 2.183 40.165 38.000 -0.031 0.000 1.248 129 I HN 0.525 nan 8.210 nan 0.000 0.424 130 S N 3.862 119.527 115.700 -0.057 0.000 2.609 130 S HA 0.530 5.000 4.470 -0.000 0.000 0.250 130 S C -0.593 173.957 174.600 -0.083 0.000 1.112 130 S CA -0.461 57.707 58.200 -0.053 0.000 1.102 130 S CB 0.834 64.017 63.200 -0.028 0.000 1.124 130 S HN 0.811 nan 8.310 nan 0.000 0.460 131 T N 0.955 115.454 114.554 -0.091 0.000 2.910 131 T HA 0.943 5.293 4.350 -0.000 0.000 0.287 131 T C -0.090 174.561 174.700 -0.081 0.000 1.050 131 T CA -0.197 61.834 62.100 -0.115 0.000 1.011 131 T CB 1.629 70.404 68.868 -0.156 0.000 1.195 131 T HN 1.300 nan 8.240 nan 0.000 0.540 132 S N -0.766 114.884 115.700 -0.083 0.000 2.703 132 S HA 0.380 4.850 4.470 -0.000 0.000 0.273 132 S C 0.485 175.049 174.600 -0.060 0.000 1.178 132 S CA -0.820 57.344 58.200 -0.060 0.000 0.838 132 S CB 0.767 63.936 63.200 -0.051 0.000 1.178 132 S HN 0.748 nan 8.310 nan 0.000 0.494 133 E N 0.319 120.492 120.200 -0.045 0.000 2.209 133 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 133 E C 1.379 177.949 176.600 -0.050 0.000 0.993 133 E CA 1.755 58.131 56.400 -0.040 0.000 0.819 133 E CB -0.514 29.169 29.700 -0.028 0.000 0.745 133 E HN 0.673 nan 8.360 nan 0.000 0.477 134 I N -2.919 117.619 120.570 -0.053 0.000 4.154 134 I HA 0.324 4.494 4.170 -0.000 0.000 0.334 134 I C 0.348 176.425 176.117 -0.066 0.000 1.371 134 I CA -0.455 60.811 61.300 -0.056 0.000 1.110 134 I CB 0.695 38.669 38.000 -0.043 0.000 1.085 134 I HN -0.198 nan 8.210 nan 0.000 0.398 135 R N 1.547 122.000 120.500 -0.078 0.000 2.594 135 R HA 0.605 4.945 4.340 -0.000 0.000 0.265 135 R C -2.039 174.178 176.300 -0.137 0.000 1.070 135 R CA -0.613 55.434 56.100 -0.089 0.000 0.909 135 R CB 2.378 32.641 30.300 -0.062 0.000 1.243 135 R HN 0.258 nan 8.270 nan 0.000 0.455 136 I N 2.987 123.444 120.570 -0.190 0.000 2.537 136 I HA 0.228 4.398 4.170 -0.000 0.000 0.276 136 I C -0.565 175.353 176.117 -0.332 0.000 1.063 136 I CA -0.399 60.681 61.300 -0.366 0.000 1.144 136 I CB 1.915 39.519 38.000 -0.659 0.000 1.252 136 I HN 0.442 nan 8.210 nan 0.000 0.480 137 S N 4.780 120.368 115.700 -0.187 0.000 2.554 137 S HA 0.690 5.159 4.470 -0.000 0.000 0.278 137 S C -0.168 174.401 174.600 -0.052 0.000 1.242 137 S CA -0.599 57.563 58.200 -0.063 0.000 1.051 137 S CB 1.826 65.011 63.200 -0.024 0.000 0.986 137 S HN 0.432 nan 8.310 nan 0.000 0.502 138 V N 1.652 121.609 119.914 0.071 0.000 3.007 138 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 138 V C -1.159 174.990 176.094 0.092 0.000 1.120 138 V CA -1.034 61.325 62.300 0.098 0.000 0.980 138 V CB 1.486 33.443 31.823 0.225 0.000 1.033 138 V HN 0.722 nan 8.190 nan 0.000 0.429 139 L N 4.422 125.681 121.223 0.061 0.000 2.329 139 L HA 0.774 5.114 4.340 -0.000 0.000 0.279 139 L C -0.170 176.722 176.870 0.037 0.000 1.014 139 L CA -0.580 54.285 54.840 0.040 0.000 0.814 139 L CB 1.687 43.756 42.059 0.017 0.000 1.257 139 L HN 0.897 nan 8.230 nan 0.000 0.424 140 I N -1.219 119.367 120.570 0.027 0.000 3.509 140 I HA 0.576 4.746 4.170 -0.000 0.000 0.311 140 I C -0.679 175.437 176.117 -0.001 0.000 1.178 140 I CA -1.360 59.950 61.300 0.017 0.000 0.963 140 I CB 1.641 39.656 38.000 0.025 0.000 1.352 140 I HN 0.364 nan 8.210 nan 0.000 0.482 141 R N 1.959 122.455 120.500 -0.006 0.000 2.442 141 R HA 0.085 4.425 4.340 -0.000 0.000 0.291 141 R C 0.975 177.268 176.300 -0.012 0.000 1.069 141 R CA 0.229 56.320 56.100 -0.015 0.000 1.022 141 R CB 0.480 30.770 30.300 -0.017 0.000 0.976 141 R HN 0.855 nan 8.270 nan 0.000 0.443 142 E N 1.844 122.034 120.200 -0.016 0.000 2.219 142 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 142 E C 1.198 177.792 176.600 -0.010 0.000 0.998 142 E CA 1.852 58.245 56.400 -0.012 0.000 0.818 142 E CB -0.202 29.488 29.700 -0.016 0.000 0.741 142 E HN 0.710 nan 8.360 nan 0.000 0.477 143 D N 1.652 122.044 120.400 -0.013 0.000 2.224 143 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 143 D C 1.453 177.746 176.300 -0.011 0.000 0.965 143 D CA 1.147 55.140 54.000 -0.012 0.000 0.852 143 D CB -0.512 40.280 40.800 -0.014 0.000 0.947 143 D HN 0.174 nan 8.370 nan 0.000 0.494 144 D N -0.603 119.791 120.400 -0.010 0.000 2.319 144 D HA 0.087 4.727 4.640 -0.000 0.000 0.230 144 D C 1.665 177.961 176.300 -0.008 0.000 1.094 144 D CA -0.204 53.790 54.000 -0.010 0.000 0.856 144 D CB 0.909 41.704 40.800 -0.008 0.000 0.915 144 D HN 0.240 nan 8.370 nan 0.000 0.517 145 L N 0.902 122.122 121.223 -0.005 0.000 2.044 145 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 145 L C 1.558 178.425 176.870 -0.006 0.000 1.075 145 L CA 1.719 56.559 54.840 -0.000 0.000 0.747 145 L CB -0.205 41.856 42.059 0.003 0.000 0.903 145 L HN -0.165 nan 8.230 nan 0.000 0.435 146 D N -0.739 119.654 120.400 -0.011 0.000 2.144 146 D HA -0.115 4.524 4.640 -0.000 0.000 0.199 146 D C 2.200 178.488 176.300 -0.020 0.000 0.984 146 D CA 1.295 55.284 54.000 -0.017 0.000 0.834 146 D CB -0.122 40.666 40.800 -0.019 0.000 0.955 146 D HN 0.382 nan 8.370 nan 0.000 0.465 147 A N 0.712 123.520 122.820 -0.019 0.000 1.902 147 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 147 A C 2.251 179.817 177.584 -0.030 0.000 1.181 147 A CA 2.067 54.090 52.037 -0.023 0.000 0.623 147 A CB -0.688 18.299 19.000 -0.021 0.000 0.818 147 A HN 0.234 nan 8.150 nan 0.000 0.443 148 A N -0.168 122.634 122.820 -0.030 0.000 1.854 148 A HA 0.246 4.566 4.320 -0.000 0.000 0.214 148 A C 2.537 180.093 177.584 -0.047 0.000 1.192 148 A CA 1.927 53.935 52.037 -0.049 0.000 0.611 148 A CB -1.137 17.840 19.000 -0.038 0.000 0.832 148 A HN 1.034 nan 8.150 nan 0.000 0.442 149 A N -0.506 122.305 122.820 -0.015 0.000 1.883 149 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 149 A C 2.236 179.842 177.584 0.036 0.000 1.186 149 A CA 1.681 53.727 52.037 0.016 0.000 0.624 149 A CB -0.515 18.493 19.000 0.014 0.000 0.822 149 A HN 0.357 nan 8.150 nan 0.000 0.444 150 R N -0.486 120.016 120.500 0.004 0.000 2.120 150 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 150 R C 2.412 178.725 176.300 0.022 0.000 1.123 150 R CA 1.348 57.456 56.100 0.013 0.000 0.975 150 R CB -1.065 29.225 30.300 -0.017 0.000 0.866 150 R HN 0.555 nan 8.270 nan 0.000 0.446 151 A N 1.075 123.884 122.820 -0.019 0.000 1.858 151 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 151 A C 2.378 179.920 177.584 -0.070 0.000 1.190 151 A CA 1.145 53.148 52.037 -0.057 0.000 0.617 151 A CB -0.605 18.343 19.000 -0.087 0.000 0.827 151 A HN 0.213 nan 8.150 nan 0.000 0.443 152 L N -1.706 119.489 121.223 -0.047 0.000 2.046 152 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 152 L C 2.731 179.684 176.870 0.138 0.000 1.077 152 L CA 1.577 56.435 54.840 0.030 0.000 0.747 152 L CB -0.799 41.289 42.059 0.049 0.000 0.896 152 L HN 0.533 nan 8.230 nan 0.000 0.432 153 H N 0.317 119.416 119.070 0.048 0.000 2.387 153 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 153 H C 2.298 177.638 175.328 0.019 0.000 1.090 153 H CA 1.972 58.056 56.048 0.060 0.000 1.332 153 H CB 0.421 30.202 29.762 0.031 0.000 1.386 153 H HN 0.471 nan 8.280 nan 0.000 0.516 154 E N 1.205 121.451 120.200 0.076 0.000 2.072 154 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 154 E C 2.082 178.615 176.600 -0.112 0.000 0.985 154 E CA 0.900 57.295 56.400 -0.009 0.000 0.801 154 E CB -0.428 29.259 29.700 -0.022 0.000 0.750 154 E HN 0.414 nan 8.360 nan 0.000 0.452 155 Q N -1.413 118.251 119.800 -0.228 0.000 2.084 155 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 155 Q C 0.174 175.805 176.000 -0.616 0.000 0.978 155 Q CA 0.927 56.423 55.803 -0.513 0.000 0.844 155 Q CB 0.020 28.259 28.738 -0.831 0.000 0.898 155 Q HN 0.613 nan 8.270 nan 0.000 0.426 156 F N 0.833 120.747 119.950 -0.061 0.000 2.434 156 F HA 0.330 4.857 4.527 -0.000 0.000 0.316 156 F C 0.938 176.662 175.800 -0.127 0.000 1.222 156 F CA 0.022 57.977 58.000 -0.075 0.000 1.207 156 F CB -0.597 38.363 39.000 -0.066 0.000 1.466 156 F HN -0.009 nan 8.300 nan 0.000 0.545 157 Q N 0.000 119.803 119.800 0.005 0.000 2.315 157 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 157 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 157 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481