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 3og0_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 1.730 122.150 120.400 0.033 0.000 2.307 2 K HA 0.508 4.828 4.320 0.000 0.000 0.263 2 K C -0.457 176.168 176.600 0.041 0.000 0.973 2 K CA -0.456 55.850 56.287 0.032 0.000 0.846 2 K CB 1.561 34.069 32.500 0.015 0.000 1.100 2 K HN 0.636 nan 8.250 nan 0.000 0.438 3 T N -0.159 114.432 114.554 0.063 0.000 2.788 3 T HA 0.223 4.573 4.350 0.000 0.000 0.287 3 T C 0.369 175.011 174.700 -0.096 0.000 1.007 3 T CA -0.735 61.417 62.100 0.088 0.000 1.005 3 T CB 0.551 69.592 68.868 0.288 0.000 1.012 3 T HN 0.380 nan 8.240 nan 0.000 0.530 4 F N 0.322 119.994 119.950 -0.463 0.000 2.266 4 F HA 0.450 4.977 4.527 0.000 0.000 0.287 4 F C 0.854 175.761 175.800 -1.488 0.000 1.255 4 F CA 0.428 57.986 58.000 -0.737 0.000 1.201 4 F CB 0.726 39.412 39.000 -0.523 0.000 1.450 4 F HN 0.799 nan 8.300 nan 0.000 0.510 5 T N 1.481 114.890 114.554 -1.908 0.000 4.374 5 T HA 0.376 4.726 4.350 0.000 0.000 0.374 5 T C -1.322 172.928 174.700 -0.749 0.000 0.869 5 T CA -0.313 61.175 62.100 -1.020 0.000 0.976 5 T CB -0.527 68.088 68.868 -0.422 0.000 1.201 5 T HN 0.965 nan 8.240 nan 0.000 0.452 6 A N 5.937 128.635 122.820 -0.202 0.000 2.618 6 A HA 0.416 4.736 4.320 0.000 0.000 0.293 6 A C 0.890 178.436 177.584 -0.064 0.000 1.413 6 A CA 0.046 52.045 52.037 -0.062 0.000 1.074 6 A CB -0.228 18.845 19.000 0.122 0.000 1.087 6 A HN 0.649 nan 8.150 nan 0.000 0.553 7 K N 3.531 123.851 120.400 -0.134 0.000 2.518 7 K HA 0.004 4.324 4.320 0.000 0.000 0.276 7 K C -1.469 175.125 176.600 -0.010 0.000 0.974 7 K CA -1.432 54.813 56.287 -0.069 0.000 0.986 7 K CB 0.258 32.713 32.500 -0.075 0.000 0.901 7 K HN 0.439 nan 8.250 nan 0.000 0.497 8 P HA -0.153 nan 4.420 nan 0.000 0.215 8 P C 1.101 178.418 177.300 0.028 0.000 1.157 8 P CA 1.289 64.401 63.100 0.021 0.000 0.859 8 P CB 0.345 32.058 31.700 0.021 0.000 0.786 9 E N -0.106 120.108 120.200 0.022 0.000 2.072 9 E HA -0.048 4.302 4.350 0.000 0.000 0.190 9 E C 0.060 176.682 176.600 0.036 0.000 0.982 9 E CA 0.822 57.239 56.400 0.030 0.000 0.803 9 E CB -0.154 29.559 29.700 0.022 0.000 0.755 9 E HN 0.115 nan 8.360 nan 0.000 0.453 10 T N 2.603 117.173 114.554 0.027 0.000 2.794 10 T HA 0.319 4.669 4.350 0.000 0.000 0.304 10 T C -0.181 174.551 174.700 0.052 0.000 0.973 10 T CA -0.342 61.781 62.100 0.039 0.000 0.972 10 T CB 0.797 69.683 68.868 0.030 0.000 0.952 10 T HN 0.130 nan 8.240 nan 0.000 0.509 11 V N 1.055 121.008 119.914 0.065 0.000 3.069 11 V HA 0.735 4.855 4.120 0.000 0.000 0.312 11 V C -0.433 175.710 176.094 0.080 0.000 1.369 11 V CA -1.048 61.294 62.300 0.070 0.000 1.047 11 V CB 2.107 33.966 31.823 0.061 0.000 1.098 11 V HN 0.355 nan 8.190 nan 0.000 0.473 12 K N -0.623 119.824 120.400 0.078 0.000 3.959 12 K HA 0.520 4.840 4.320 0.000 0.000 0.251 12 K C -0.432 176.239 176.600 0.119 0.000 1.293 12 K CA -0.228 56.115 56.287 0.093 0.000 1.563 12 K CB -0.321 32.228 32.500 0.081 0.000 2.393 12 K HN 0.752 nan 8.250 nan 0.000 0.488 13 R N 2.043 122.604 120.500 0.102 0.000 1.827 13 R HA -0.078 4.262 4.340 0.000 0.000 0.385 13 R C -1.025 175.389 176.300 0.190 0.000 1.215 13 R CA 0.350 56.515 56.100 0.110 0.000 0.985 13 R CB -1.127 29.229 30.300 0.093 0.000 2.989 13 R HN 0.493 nan 8.270 nan 0.000 0.489 14 D N 0.602 121.101 120.400 0.164 0.000 2.569 14 D HA 0.435 5.075 4.640 0.000 0.000 0.266 14 D C -0.170 176.099 176.300 -0.052 0.000 1.164 14 D CA -0.162 53.907 54.000 0.115 0.000 1.071 14 D CB 0.692 41.507 40.800 0.025 0.000 1.183 14 D HN 0.235 nan 8.370 nan 0.000 0.613 15 W N 0.368 121.491 121.300 -0.294 0.000 2.619 15 W HA 0.369 5.029 4.660 0.000 0.000 0.327 15 W C -0.978 175.258 176.519 -0.471 0.000 1.027 15 W CA -0.541 56.682 57.345 -0.203 0.000 1.233 15 W CB 0.848 30.248 29.460 -0.099 0.000 1.370 15 W HN 0.154 nan 8.180 nan 0.000 0.453 16 Y N 1.914 122.324 120.300 0.183 0.000 2.462 16 Y HA 0.637 5.187 4.550 0.000 0.000 0.346 16 Y C -0.119 175.816 175.900 0.058 0.000 0.976 16 Y CA -1.442 56.712 58.100 0.091 0.000 1.044 16 Y CB 1.474 39.944 38.460 0.017 0.000 1.230 16 Y HN -0.055 nan 8.280 nan 0.000 0.455 17 V N 3.649 123.655 119.914 0.152 0.000 2.472 17 V HA 0.606 4.726 4.120 0.000 0.000 0.290 17 V C -0.824 175.306 176.094 0.059 0.000 1.037 17 V CA -0.762 61.559 62.300 0.035 0.000 0.908 17 V CB 1.720 33.491 31.823 -0.087 0.000 0.985 17 V HN 0.557 nan 8.190 nan 0.000 0.454 18 V N 4.048 123.986 119.914 0.039 0.000 2.567 18 V HA 0.453 4.573 4.120 0.000 0.000 0.298 18 V C -0.885 175.227 176.094 0.029 0.000 1.047 18 V CA -0.574 61.743 62.300 0.029 0.000 0.880 18 V CB 1.884 33.715 31.823 0.013 0.000 1.009 18 V HN 0.992 nan 8.190 nan 0.000 0.429 19 D N 5.786 126.201 120.400 0.026 0.000 2.371 19 D HA 0.547 5.188 4.640 0.000 0.000 0.256 19 D C 0.514 176.831 176.300 0.029 0.000 1.193 19 D CA 0.738 54.756 54.000 0.031 0.000 0.881 19 D CB 1.705 42.520 40.800 0.026 0.000 1.143 19 D HN 0.866 nan 8.370 nan 0.000 0.473 20 A N 3.393 126.236 122.820 0.037 0.000 3.213 20 A HA 0.267 4.587 4.320 0.000 0.000 0.308 20 A C 1.091 178.701 177.584 0.043 0.000 1.177 20 A CA -0.468 51.590 52.037 0.036 0.000 1.010 20 A CB 0.060 19.085 19.000 0.040 0.000 1.092 20 A HN 0.604 nan 8.150 nan 0.000 0.583 21 T N -0.530 114.047 114.554 0.037 0.000 2.837 21 T HA 0.053 4.403 4.350 0.000 0.000 0.242 21 T C 2.153 176.874 174.700 0.036 0.000 1.044 21 T CA 1.312 63.436 62.100 0.039 0.000 1.202 21 T CB -0.514 68.374 68.868 0.033 0.000 0.905 21 T HN 0.508 nan 8.240 nan 0.000 0.413 22 G N 2.615 111.430 108.800 0.025 0.000 2.432 22 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 22 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 22 G C 0.533 175.444 174.900 0.018 0.000 1.135 22 G CA 0.296 45.407 45.100 0.019 0.000 0.767 22 G HN 0.279 nan 8.290 nan 0.000 0.550 23 K N 0.960 121.371 120.400 0.018 0.000 2.604 23 K HA -0.048 4.272 4.320 0.000 0.000 0.278 23 K C 1.231 177.843 176.600 0.020 0.000 0.975 23 K CA 0.593 56.889 56.287 0.015 0.000 1.066 23 K CB 0.016 32.526 32.500 0.018 0.000 0.840 23 K HN 0.107 nan 8.250 nan 0.000 0.491 24 T N 2.242 116.802 114.554 0.010 0.000 3.100 24 T HA 0.018 4.368 4.350 0.000 0.000 0.253 24 T C 0.624 175.333 174.700 0.015 0.000 1.118 24 T CA -0.274 61.828 62.100 0.004 0.000 1.058 24 T CB -0.328 68.535 68.868 -0.008 0.000 0.953 24 T HN 0.604 nan 8.240 nan 0.000 0.515 25 L N -0.143 121.099 121.223 0.032 0.000 0.588 25 L HA -0.232 4.108 4.340 0.000 0.000 0.356 25 L C 0.746 177.640 176.870 0.040 0.000 1.005 25 L CA 1.317 56.191 54.840 0.057 0.000 1.223 25 L CB -1.446 40.680 42.059 0.112 0.000 0.021 25 L HN 0.646 nan 8.230 nan 0.000 0.093 26 G N 3.856 112.684 108.800 0.046 0.000 2.855 26 G HA2 -0.402 3.558 3.960 0.000 0.000 0.231 26 G HA3 -0.402 3.558 3.960 0.000 0.000 0.231 26 G C 1.049 175.954 174.900 0.008 0.000 1.242 26 G CA 0.748 45.865 45.100 0.029 0.000 0.789 26 G HN 0.955 nan 8.290 nan 0.000 0.517 27 R N -0.026 120.476 120.500 0.003 0.000 2.236 27 R HA 0.266 4.606 4.340 0.000 0.000 0.208 27 R C 2.526 178.819 176.300 -0.012 0.000 1.036 27 R CA 1.245 57.340 56.100 -0.008 0.000 1.001 27 R CB -0.290 30.004 30.300 -0.010 0.000 0.896 27 R HN 0.534 nan 8.270 nan 0.000 0.464 28 L N 0.372 121.592 121.223 -0.005 0.000 2.116 28 L HA 0.113 4.453 4.340 0.000 0.000 0.200 28 L C 2.318 179.175 176.870 -0.022 0.000 1.084 28 L CA 1.535 56.367 54.840 -0.013 0.000 0.766 28 L CB -0.722 41.339 42.059 0.002 0.000 0.930 28 L HN 0.069 nan 8.230 nan 0.000 0.453 29 A N -1.334 121.481 122.820 -0.008 0.000 1.940 29 A HA -0.362 3.958 4.320 0.000 0.000 0.221 29 A C 2.421 179.987 177.584 -0.031 0.000 1.190 29 A CA 2.785 54.811 52.037 -0.018 0.000 0.647 29 A CB -1.524 17.481 19.000 0.009 0.000 0.821 29 A HN 0.566 nan 8.150 nan 0.000 0.457 30 T N -1.447 113.093 114.554 -0.023 0.000 2.674 30 T HA -0.178 4.172 4.350 0.000 0.000 0.265 30 T C 1.843 176.519 174.700 -0.040 0.000 1.039 30 T CA 1.999 64.083 62.100 -0.026 0.000 1.150 30 T CB -0.246 68.609 68.868 -0.021 0.000 0.864 30 T HN 0.528 nan 8.240 nan 0.000 0.427 31 E N -0.029 120.143 120.200 -0.048 0.000 2.427 31 E HA 0.131 4.481 4.350 0.000 0.000 0.196 31 E C 1.916 178.463 176.600 -0.088 0.000 1.028 31 E CA 0.407 56.767 56.400 -0.067 0.000 0.864 31 E CB -0.310 29.347 29.700 -0.072 0.000 0.813 31 E HN 0.580 nan 8.360 nan 0.000 0.514 32 L N -0.929 120.246 121.223 -0.080 0.000 2.145 32 L HA 0.138 4.478 4.340 0.000 0.000 0.201 32 L C 2.396 179.208 176.870 -0.097 0.000 1.075 32 L CA 0.748 55.529 54.840 -0.099 0.000 0.773 32 L CB -0.584 41.416 42.059 -0.098 0.000 0.936 32 L HN 0.137 nan 8.230 nan 0.000 0.451 33 A N 0.319 123.090 122.820 -0.081 0.000 1.892 33 A HA -0.236 4.084 4.320 0.000 0.000 0.218 33 A C 2.392 179.945 177.584 -0.052 0.000 1.188 33 A CA 1.557 53.550 52.037 -0.072 0.000 0.631 33 A CB -0.553 18.418 19.000 -0.049 0.000 0.822 33 A HN 0.253 nan 8.150 nan 0.000 0.447 34 R N -0.659 119.819 120.500 -0.037 0.000 2.136 34 R HA -0.193 4.147 4.340 0.000 0.000 0.242 34 R C 2.269 178.595 176.300 0.044 0.000 1.131 34 R CA 2.220 58.315 56.100 -0.008 0.000 0.937 34 R CB -0.523 29.769 30.300 -0.014 0.000 0.863 34 R HN 0.578 nan 8.270 nan 0.000 0.435 35 R N -0.007 120.512 120.500 0.032 0.000 2.200 35 R HA 0.073 4.413 4.340 0.000 0.000 0.208 35 R C 2.189 178.507 176.300 0.030 0.000 1.033 35 R CA 0.107 56.286 56.100 0.131 0.000 1.000 35 R CB -0.051 30.165 30.300 -0.140 0.000 0.906 35 R HN 0.088 nan 8.270 nan 0.000 0.462 36 L N 0.734 121.918 121.223 -0.065 0.000 2.083 36 L HA -0.132 4.208 4.340 0.000 0.000 0.209 36 L C 2.250 179.050 176.870 -0.117 0.000 1.083 36 L CA 1.727 56.492 54.840 -0.125 0.000 0.752 36 L CB -0.691 41.271 42.059 -0.162 0.000 0.899 36 L HN 0.139 nan 8.230 nan 0.000 0.433 37 R N -0.532 119.919 120.500 -0.082 0.000 2.193 37 R HA 0.004 4.344 4.340 0.000 0.000 0.213 37 R C 1.160 177.391 176.300 -0.115 0.000 1.055 37 R CA 0.837 56.885 56.100 -0.087 0.000 0.995 37 R CB 0.073 30.334 30.300 -0.065 0.000 0.893 37 R HN 0.428 nan 8.270 nan 0.000 0.459 38 G N 1.264 109.985 108.800 -0.131 0.000 2.137 38 G HA2 -0.286 3.674 3.960 0.000 0.000 0.237 38 G HA3 -0.286 3.674 3.960 0.000 0.000 0.237 38 G C 0.421 175.137 174.900 -0.306 0.000 1.002 38 G CA 0.411 45.327 45.100 -0.306 0.000 0.702 38 G HN 0.278 nan 8.290 nan 0.000 0.515 39 K N 0.891 121.218 120.400 -0.121 0.000 2.665 39 K HA 0.115 4.435 4.320 0.000 0.000 0.196 39 K C 1.415 178.010 176.600 -0.008 0.000 1.021 39 K CA 1.178 57.430 56.287 -0.060 0.000 1.066 39 K CB -0.575 31.916 32.500 -0.016 0.000 0.849 39 K HN 0.900 nan 8.250 nan 0.000 0.500 40 H N -3.226 115.813 119.070 -0.050 0.000 2.916 40 H HA 0.402 4.958 4.556 0.000 0.000 0.262 40 H C -0.069 175.241 175.328 -0.030 0.000 1.178 40 H CA -0.769 55.251 56.048 -0.046 0.000 1.090 40 H CB 0.366 30.090 29.762 -0.064 0.000 1.657 40 H HN -0.096 nan 8.280 nan 0.000 0.601 41 K N 0.288 120.559 120.400 -0.215 0.000 2.270 41 K HA 0.698 5.018 4.320 0.000 0.000 0.248 41 K C 0.036 176.600 176.600 -0.060 0.000 1.076 41 K CA -0.916 55.291 56.287 -0.133 0.000 0.957 41 K CB 0.720 33.103 32.500 -0.196 0.000 1.400 41 K HN 0.050 nan 8.250 nan 0.000 0.573 42 A N 2.178 124.972 122.820 -0.044 0.000 2.900 42 A HA -0.048 4.272 4.320 0.000 0.000 0.246 42 A C 0.885 178.510 177.584 0.069 0.000 1.725 42 A CA 0.327 52.348 52.037 -0.026 0.000 1.400 42 A CB -0.912 18.013 19.000 -0.125 0.000 0.973 42 A HN 0.609 nan 8.150 nan 0.000 0.635 43 E N 0.394 120.602 120.200 0.015 0.000 2.495 43 E HA -0.174 4.176 4.350 0.000 0.000 0.204 43 E C -0.384 176.246 176.600 0.051 0.000 1.163 43 E CA -0.231 56.166 56.400 -0.005 0.000 0.922 43 E CB -0.349 29.301 29.700 -0.084 0.000 0.918 43 E HN 0.721 nan 8.360 nan 0.000 0.537 44 Y N 0.918 121.243 120.300 0.042 0.000 2.857 44 Y HA -0.113 4.437 4.550 0.000 0.000 0.381 44 Y C -0.023 175.864 175.900 -0.021 0.000 1.369 44 Y CA 1.356 59.496 58.100 0.066 0.000 1.801 44 Y CB -0.102 38.528 38.460 0.282 0.000 1.271 44 Y HN -0.015 nan 8.280 nan 0.000 0.493 45 T N 6.017 120.450 114.554 -0.201 0.000 5.087 45 T HA 0.052 4.402 4.350 0.000 0.000 0.147 45 T C -2.157 172.289 174.700 -0.423 0.000 0.560 45 T CA -0.315 61.620 62.100 -0.276 0.000 0.606 45 T CB -0.639 68.223 68.868 -0.009 0.000 0.800 45 T HN 0.397 nan 8.240 nan 0.000 0.321 46 P HA -0.087 nan 4.420 nan 0.000 0.222 46 P C 1.188 178.335 177.300 -0.255 0.000 1.142 46 P CA 1.169 64.031 63.100 -0.396 0.000 0.788 46 P CB -0.051 31.437 31.700 -0.352 0.000 0.767 47 H N -2.473 116.575 119.070 -0.037 0.000 2.465 47 H HA 0.166 4.722 4.556 0.000 0.000 0.289 47 H C 0.958 176.282 175.328 -0.006 0.000 1.022 47 H CA 0.479 56.518 56.048 -0.016 0.000 1.340 47 H CB -0.489 29.272 29.762 -0.002 0.000 1.437 47 H HN -0.001 nan 8.280 nan 0.000 0.539 48 V N 2.372 122.307 119.914 0.034 0.000 3.113 48 V HA 0.150 4.270 4.120 0.000 0.000 0.316 48 V C -0.188 175.889 176.094 -0.029 0.000 1.125 48 V CA -1.156 61.155 62.300 0.019 0.000 1.026 48 V CB 2.491 34.336 31.823 0.037 0.000 1.080 48 V HN 0.244 nan 8.190 nan 0.000 0.444 49 D N 0.093 120.471 120.400 -0.035 0.000 2.359 49 D HA 0.146 4.786 4.640 0.000 0.000 0.230 49 D C 0.665 176.915 176.300 -0.082 0.000 1.118 49 D CA -0.235 53.721 54.000 -0.072 0.000 0.844 49 D CB 1.519 42.265 40.800 -0.089 0.000 1.059 49 D HN 0.678 nan 8.370 nan 0.000 0.493 50 T N -0.583 113.915 114.554 -0.092 0.000 3.163 50 T HA 0.308 4.658 4.350 0.000 0.000 0.252 50 T C 1.079 175.692 174.700 -0.145 0.000 1.056 50 T CA -0.513 61.532 62.100 -0.092 0.000 0.947 50 T CB -0.009 68.814 68.868 -0.074 0.000 1.016 50 T HN 0.420 nan 8.240 nan 0.000 0.554 51 G N 1.224 109.924 108.800 -0.166 0.000 2.527 51 G HA2 0.424 4.384 3.960 0.000 0.000 0.248 51 G HA3 0.424 4.384 3.960 0.000 0.000 0.248 51 G C -0.756 174.038 174.900 -0.177 0.000 1.231 51 G CA -0.639 44.362 45.100 -0.165 0.000 0.838 51 G HN 0.334 nan 8.290 nan 0.000 0.570 52 D N -0.047 120.318 120.400 -0.058 0.000 2.256 52 D HA 0.174 4.814 4.640 0.000 0.000 0.250 52 D C -0.242 175.917 176.300 -0.235 0.000 1.093 52 D CA 0.045 54.025 54.000 -0.033 0.000 0.882 52 D CB 0.888 41.869 40.800 0.301 0.000 1.185 52 D HN 0.339 nan 8.370 nan 0.000 0.437 53 Y N 0.957 120.963 120.300 -0.491 0.000 2.721 53 Y HA 0.122 4.672 4.550 0.000 0.000 0.329 53 Y C 0.654 176.218 175.900 -0.559 0.000 1.211 53 Y CA -0.110 57.495 58.100 -0.825 0.000 1.512 53 Y CB 0.185 37.445 38.460 -2.000 0.000 1.249 53 Y HN 0.257 nan 8.280 nan 0.000 0.549 54 I N 6.141 126.594 120.570 -0.196 0.000 2.619 54 I HA 0.528 4.698 4.170 0.000 0.000 0.292 54 I C -1.196 174.912 176.117 -0.015 0.000 1.100 54 I CA -1.385 59.902 61.300 -0.021 0.000 1.043 54 I CB 1.612 39.599 38.000 -0.021 0.000 1.239 54 I HN 0.489 nan 8.210 nan 0.000 0.420 55 I N 7.658 128.271 120.570 0.072 0.000 2.439 55 I HA 0.671 4.841 4.170 0.000 0.000 0.285 55 I C -0.088 176.086 176.117 0.094 0.000 1.021 55 I CA -0.860 60.499 61.300 0.097 0.000 1.091 55 I CB 1.492 39.616 38.000 0.207 0.000 1.242 55 I HN 0.550 nan 8.210 nan 0.000 0.439 56 V N 4.634 124.591 119.914 0.072 0.000 3.816 56 V HA 0.275 4.395 4.120 0.000 0.000 0.281 56 V C 0.246 176.417 176.094 0.128 0.000 1.027 56 V CA 0.165 62.508 62.300 0.072 0.000 1.032 56 V CB 0.789 32.640 31.823 0.047 0.000 1.226 56 V HN 0.893 nan 8.190 nan 0.000 0.448 57 L N -1.010 120.279 121.223 0.110 0.000 3.912 57 L HA 0.490 4.830 4.340 0.000 0.000 0.199 57 L C 0.583 177.522 176.870 0.115 0.000 1.172 57 L CA 0.320 55.239 54.840 0.131 0.000 1.013 57 L CB -0.946 41.163 42.059 0.083 0.000 1.692 57 L HN 0.745 nan 8.230 nan 0.000 0.705 58 N N 1.578 120.326 118.700 0.080 0.000 3.027 58 N HA 0.262 5.002 4.740 0.000 0.000 0.309 58 N C 0.989 176.538 175.510 0.065 0.000 1.222 58 N CA 0.684 53.775 53.050 0.068 0.000 1.187 58 N CB 0.259 38.777 38.487 0.053 0.000 1.458 58 N HN 0.472 nan 8.380 nan 0.000 0.535 59 A N 1.152 124.013 122.820 0.068 0.000 1.933 59 A HA -0.209 4.111 4.320 0.000 0.000 0.218 59 A C 1.839 179.444 177.584 0.035 0.000 1.175 59 A CA 1.467 53.535 52.037 0.051 0.000 0.628 59 A CB -0.209 18.814 19.000 0.039 0.000 0.814 59 A HN 0.558 nan 8.150 nan 0.000 0.444 60 D N 0.136 120.552 120.400 0.027 0.000 2.221 60 D HA -0.189 4.451 4.640 0.000 0.000 0.204 60 D C 1.133 177.456 176.300 0.038 0.000 0.982 60 D CA 1.491 55.497 54.000 0.010 0.000 0.857 60 D CB -0.350 40.458 40.800 0.013 0.000 0.934 60 D HN 0.529 nan 8.370 nan 0.000 0.475 61 K N 0.384 120.817 120.400 0.055 0.000 2.455 61 K HA 0.211 4.531 4.320 0.000 0.000 0.206 61 K C 0.195 176.846 176.600 0.084 0.000 1.027 61 K CA -0.348 55.978 56.287 0.066 0.000 1.113 61 K CB 1.781 34.311 32.500 0.050 0.000 0.850 61 K HN -0.023 nan 8.250 nan 0.000 0.503 62 V N 1.546 121.524 119.914 0.106 0.000 2.740 62 V HA 0.298 4.418 4.120 0.000 0.000 0.303 62 V C -0.389 175.798 176.094 0.156 0.000 1.054 62 V CA -0.269 62.105 62.300 0.123 0.000 1.106 62 V CB 0.774 32.681 31.823 0.139 0.000 0.957 62 V HN 0.304 nan 8.190 nan 0.000 0.486 63 A N 5.745 128.619 122.820 0.089 0.000 2.276 63 A HA 0.561 4.881 4.320 0.000 0.000 0.316 63 A C 0.625 178.192 177.584 -0.028 0.000 1.229 63 A CA 0.186 52.244 52.037 0.036 0.000 0.851 63 A CB 1.545 20.553 19.000 0.013 0.000 1.165 63 A HN 1.244 nan 8.150 nan 0.000 0.513 64 V N 2.920 122.732 119.914 -0.170 0.000 2.273 64 V HA 0.047 4.167 4.120 0.000 0.000 0.242 64 V C 0.718 176.706 176.094 -0.177 0.000 1.035 64 V CA 2.458 64.572 62.300 -0.309 0.000 1.013 64 V CB -0.686 30.677 31.823 -0.766 0.000 0.652 64 V HN 1.330 nan 8.190 nan 0.000 0.452 65 T N 0.407 114.870 114.554 -0.153 0.000 2.934 65 T HA 0.229 4.579 4.350 0.000 0.000 0.463 65 T C -0.099 174.550 174.700 -0.085 0.000 0.784 65 T CA 0.750 62.796 62.100 -0.090 0.000 2.450 65 T CB -1.831 67.001 68.868 -0.059 0.000 1.706 65 T HN 1.575 nan 8.240 nan 0.000 0.641 66 G N 1.837 110.590 108.800 -0.079 0.000 2.373 66 G HA2 0.333 4.293 3.960 0.000 0.000 0.250 66 G HA3 0.333 4.293 3.960 0.000 0.000 0.250 66 G C -0.566 174.300 174.900 -0.058 0.000 1.304 66 G CA -0.200 44.863 45.100 -0.062 0.000 0.948 66 G HN 0.452 nan 8.290 nan 0.000 0.474 67 N N 0.982 119.654 118.700 -0.047 0.000 2.327 67 N HA 0.139 4.879 4.740 0.000 0.000 0.231 67 N C 1.236 176.722 175.510 -0.040 0.000 1.130 67 N CA 0.484 53.514 53.050 -0.034 0.000 0.845 67 N CB -0.002 38.473 38.487 -0.019 0.000 1.073 67 N HN 0.635 nan 8.380 nan 0.000 0.496 68 K N -1.344 119.009 120.400 -0.078 0.000 2.387 68 K HA 0.219 4.539 4.320 0.000 0.000 0.203 68 K C 1.399 177.902 176.600 -0.162 0.000 1.030 68 K CA -0.366 55.865 56.287 -0.094 0.000 1.099 68 K CB 0.523 32.955 32.500 -0.112 0.000 0.863 68 K HN -0.212 nan 8.250 nan 0.000 0.529 69 R N 2.110 122.516 120.500 -0.156 0.000 2.249 69 R HA -0.075 4.265 4.340 0.000 0.000 0.230 69 R C 1.001 177.345 176.300 0.073 0.000 1.121 69 R CA 2.136 58.156 56.100 -0.134 0.000 0.997 69 R CB -0.338 29.932 30.300 -0.050 0.000 0.867 69 R HN 0.452 nan 8.270 nan 0.000 0.465 70 T N -5.702 108.888 114.554 0.059 0.000 3.186 70 T HA 0.229 4.579 4.350 0.000 0.000 0.292 70 T C 0.035 174.784 174.700 0.082 0.000 0.915 70 T CA -0.419 61.739 62.100 0.097 0.000 0.902 70 T CB 0.295 69.201 68.868 0.064 0.000 1.192 70 T HN -0.068 nan 8.240 nan 0.000 0.563 71 D N 0.843 121.280 120.400 0.062 0.000 2.571 71 D HA 0.308 4.948 4.640 0.000 0.000 0.239 71 D C 0.754 177.085 176.300 0.052 0.000 1.267 71 D CA -0.282 53.748 54.000 0.049 0.000 0.823 71 D CB 0.626 41.441 40.800 0.024 0.000 1.056 71 D HN 0.195 nan 8.370 nan 0.000 0.494 72 K N 0.037 120.496 120.400 0.099 0.000 2.916 72 K HA 0.248 4.568 4.320 0.000 0.000 0.320 72 K C 1.427 178.041 176.600 0.022 0.000 1.032 72 K CA -0.015 56.322 56.287 0.084 0.000 1.074 72 K CB 0.285 32.935 32.500 0.250 0.000 1.192 72 K HN -0.035 nan 8.250 nan 0.000 0.468 73 V N -4.314 115.551 119.914 -0.081 0.000 4.771 73 V HA 0.223 4.343 4.120 0.000 0.000 0.148 73 V C -0.456 175.429 176.094 -0.349 0.000 1.138 73 V CA -0.371 61.745 62.300 -0.307 0.000 1.282 73 V CB -0.759 30.939 31.823 -0.208 0.000 1.742 73 V HN 0.650 nan 8.190 nan 0.000 0.563 74 Y N 0.511 120.662 120.300 -0.249 0.000 2.947 74 Y HA -0.151 4.399 4.550 0.000 0.000 0.124 74 Y C -0.575 175.239 175.900 -0.142 0.000 1.908 74 Y CA 0.303 58.335 58.100 -0.112 0.000 0.975 74 Y CB -2.236 36.191 38.460 -0.055 0.000 1.591 74 Y HN 0.540 nan 8.280 nan 0.000 0.340 75 Y N 2.292 122.721 120.300 0.215 0.000 2.387 75 Y HA 0.648 5.198 4.550 0.000 0.000 0.330 75 Y C 0.824 176.880 175.900 0.259 0.000 1.133 75 Y CA -0.609 57.598 58.100 0.179 0.000 1.152 75 Y CB 1.190 39.706 38.460 0.094 0.000 1.215 75 Y HN 0.410 nan 8.280 nan 0.000 0.466 76 H N -0.319 118.912 119.070 0.267 0.000 3.016 76 H HA 0.400 4.956 4.556 0.000 0.000 0.362 76 H C -2.078 173.371 175.328 0.202 0.000 1.233 76 H CA -1.014 55.154 56.048 0.201 0.000 1.124 76 H CB 1.814 31.659 29.762 0.138 0.000 1.850 76 H HN 0.849 nan 8.280 nan 0.000 0.549 77 H N 1.761 120.909 119.070 0.129 0.000 2.887 77 H HA 0.184 4.740 4.556 0.000 0.000 0.300 77 H C 1.006 176.400 175.328 0.110 0.000 1.038 77 H CA 0.290 56.374 56.048 0.060 0.000 1.352 77 H CB 1.290 31.081 29.762 0.047 0.000 1.473 77 H HN 0.863 nan 8.280 nan 0.000 0.503 78 T N 1.228 115.777 114.554 -0.009 0.000 2.737 78 T HA -0.065 4.285 4.350 0.000 0.000 0.269 78 T C 1.545 176.353 174.700 0.181 0.000 1.040 78 T CA 1.274 63.460 62.100 0.143 0.000 1.142 78 T CB -0.218 68.736 68.868 0.145 0.000 0.861 78 T HN 0.970 nan 8.240 nan 0.000 0.456 79 G N 0.363 109.237 108.800 0.123 0.000 2.148 79 G HA2 0.037 3.997 3.960 0.000 0.000 0.120 79 G HA3 0.037 3.997 3.960 0.000 0.000 0.120 79 G C -0.291 174.396 174.900 -0.355 0.000 1.034 79 G CA -0.137 44.956 45.100 -0.013 0.000 0.710 79 G HN 0.903 nan 8.290 nan 0.000 0.495 80 H N -1.521 117.538 119.070 -0.019 0.000 2.960 80 H HA 0.685 5.241 4.556 0.000 0.000 0.338 80 H C 1.716 177.020 175.328 -0.040 0.000 1.261 80 H CA -0.434 55.607 56.048 -0.011 0.000 1.136 80 H CB 0.379 30.123 29.762 -0.030 0.000 1.875 80 H HN 0.085 nan 8.280 nan 0.000 0.550 81 I N 0.082 120.734 120.570 0.137 0.000 4.866 81 I HA -0.442 3.728 4.170 0.000 0.000 0.047 81 I C 2.463 178.589 176.117 0.014 0.000 0.638 81 I CA 2.096 63.437 61.300 0.068 0.000 0.378 81 I CB -1.294 36.734 38.000 0.047 0.000 0.404 81 I HN 0.818 nan 8.210 nan 0.000 0.178 82 G N -0.507 108.276 108.800 -0.029 0.000 2.553 82 G HA2 -0.033 3.927 3.960 0.000 0.000 0.218 82 G HA3 -0.033 3.927 3.960 0.000 0.000 0.218 82 G C 1.421 176.217 174.900 -0.172 0.000 1.195 82 G CA 2.635 47.695 45.100 -0.067 0.000 0.779 82 G HN 1.442 nan 8.290 nan 0.000 0.577 83 G N 0.164 108.747 108.800 -0.361 0.000 4.861 83 G HA2 -0.387 3.573 3.960 0.000 0.000 0.226 83 G HA3 -0.387 3.573 3.960 0.000 0.000 0.226 83 G C 0.751 175.401 174.900 -0.417 0.000 1.350 83 G CA 0.740 45.300 45.100 -0.899 0.000 1.018 83 G HN 1.219 nan 8.290 nan 0.000 0.712 84 I N 3.341 123.826 120.570 -0.142 0.000 2.705 84 I HA 0.356 4.526 4.170 0.000 0.000 0.291 84 I C 0.558 176.636 176.117 -0.064 0.000 1.146 84 I CA 0.203 61.499 61.300 -0.007 0.000 1.383 84 I CB -0.331 37.700 38.000 0.051 0.000 1.454 84 I HN 0.295 nan 8.210 nan 0.000 0.581 85 K N 6.021 126.296 120.400 -0.208 0.000 2.159 85 K HA 0.361 4.681 4.320 0.000 0.000 0.266 85 K C -0.214 176.323 176.600 -0.106 0.000 0.975 85 K CA -0.636 55.508 56.287 -0.239 0.000 0.865 85 K CB 1.615 33.831 32.500 -0.473 0.000 1.087 85 K HN 0.622 nan 8.250 nan 0.000 0.446 86 Q N 0.653 120.454 119.800 0.001 0.000 2.448 86 Q HA 0.730 5.070 4.340 0.000 0.000 0.192 86 Q C -1.521 174.487 176.000 0.012 0.000 1.001 86 Q CA -0.688 55.119 55.803 0.006 0.000 1.018 86 Q CB 1.436 30.196 28.738 0.036 0.000 1.290 86 Q HN 0.681 nan 8.270 nan 0.000 0.517 87 A N 0.795 123.602 122.820 -0.022 0.000 0.737 87 A HA 0.153 4.473 4.320 0.000 0.000 0.183 87 A C -0.633 176.963 177.584 0.021 0.000 0.830 87 A CA -0.211 51.828 52.037 0.005 0.000 0.475 87 A CB -0.740 18.274 19.000 0.023 0.000 0.416 87 A HN 0.468 nan 8.150 nan 0.000 0.326 88 T N 1.302 115.876 114.554 0.034 0.000 2.882 88 T HA 0.500 4.850 4.350 0.000 0.000 0.287 88 T C 1.302 176.080 174.700 0.130 0.000 1.014 88 T CA 0.476 62.641 62.100 0.107 0.000 1.049 88 T CB 0.156 69.079 68.868 0.093 0.000 1.001 88 T HN 1.251 nan 8.240 nan 0.000 0.525 89 F N 2.292 122.304 119.950 0.103 0.000 2.027 89 F HA -0.155 4.372 4.527 0.000 0.000 0.297 89 F C 2.523 178.315 175.800 -0.013 0.000 1.129 89 F CA 2.685 60.718 58.000 0.055 0.000 1.195 89 F CB -0.382 38.700 39.000 0.137 0.000 0.960 89 F HN 0.900 nan 8.300 nan 0.000 0.485 90 E N 0.015 120.416 120.200 0.335 0.000 2.187 90 E HA -0.299 4.051 4.350 0.000 0.000 0.199 90 E C 1.821 178.428 176.600 0.012 0.000 1.004 90 E CA 2.015 58.527 56.400 0.187 0.000 0.813 90 E CB -0.377 29.419 29.700 0.160 0.000 0.736 90 E HN 0.721 nan 8.360 nan 0.000 0.468 91 E N -0.604 119.583 120.200 -0.021 0.000 2.250 91 E HA -0.023 4.327 4.350 0.000 0.000 0.192 91 E C 2.113 178.625 176.600 -0.146 0.000 0.986 91 E CA 0.218 56.582 56.400 -0.060 0.000 0.849 91 E CB 0.026 29.708 29.700 -0.030 0.000 0.797 91 E HN 0.313 nan 8.360 nan 0.000 0.482 92 M N 0.393 119.842 119.600 -0.251 0.000 2.358 92 M HA -0.114 4.366 4.480 0.000 0.000 0.264 92 M C 1.891 177.948 176.300 -0.404 0.000 1.064 92 M CA 1.010 56.070 55.300 -0.401 0.000 1.093 92 M CB -0.332 31.854 32.600 -0.690 0.000 1.401 92 M HN 0.136 nan 8.290 nan 0.000 0.440 93 I N 0.173 120.512 120.570 -0.386 0.000 2.406 93 I HA -0.062 4.108 4.170 0.000 0.000 0.249 93 I C 1.615 177.642 176.117 -0.149 0.000 1.122 93 I CA 0.523 61.664 61.300 -0.265 0.000 1.431 93 I CB -0.623 37.255 38.000 -0.203 0.000 1.087 93 I HN 0.087 nan 8.210 nan 0.000 0.424 94 A N 2.193 124.942 122.820 -0.118 0.000 3.004 94 A HA 0.381 4.701 4.320 0.000 0.000 0.254 94 A C 0.037 177.577 177.584 -0.073 0.000 1.857 94 A CA 0.075 52.069 52.037 -0.072 0.000 1.460 94 A CB -1.450 17.521 19.000 -0.047 0.000 0.963 94 A HN 0.513 nan 8.150 nan 0.000 0.624 95 R N -2.292 118.159 120.500 -0.082 0.000 7.143 95 R HA -0.015 4.325 4.340 0.000 0.000 0.234 95 R C -0.532 175.710 176.300 -0.097 0.000 0.876 95 R CA -0.449 55.607 56.100 -0.073 0.000 1.698 95 R CB -0.743 29.518 30.300 -0.065 0.000 1.224 95 R HN 0.211 nan 8.270 nan 0.000 0.856 96 R N 1.954 122.409 120.500 -0.075 0.000 1.869 96 R HA -0.136 4.204 4.340 0.000 0.000 0.198 96 R C -1.188 175.044 176.300 -0.114 0.000 0.622 96 R CA 0.761 56.813 56.100 -0.078 0.000 0.411 96 R CB -0.318 29.938 30.300 -0.074 0.000 1.485 96 R HN 0.604 nan 8.270 nan 0.000 0.558 97 P HA -0.158 nan 4.420 nan 0.000 0.228 97 P C 0.428 177.665 177.300 -0.104 0.000 1.151 97 P CA 0.882 63.892 63.100 -0.150 0.000 0.770 97 P CB 0.157 31.790 31.700 -0.111 0.000 0.786 98 E N 0.245 120.407 120.200 -0.062 0.000 2.333 98 E HA -0.176 4.174 4.350 0.000 0.000 0.200 98 E C 1.691 178.273 176.600 -0.030 0.000 1.010 98 E CA 0.920 57.301 56.400 -0.031 0.000 0.841 98 E CB -0.359 29.324 29.700 -0.028 0.000 0.757 98 E HN 0.419 nan 8.360 nan 0.000 0.508 99 R N -0.105 120.350 120.500 -0.074 0.000 2.397 99 R HA 0.109 4.449 4.340 0.000 0.000 0.241 99 R C 2.070 178.326 176.300 -0.074 0.000 0.914 99 R CA -0.108 55.956 56.100 -0.059 0.000 1.071 99 R CB 0.577 30.823 30.300 -0.089 0.000 1.116 99 R HN -0.060 nan 8.270 nan 0.000 0.524 100 V N 1.123 120.957 119.914 -0.132 0.000 2.283 100 V HA -0.197 3.923 4.120 0.000 0.000 0.243 100 V C 2.074 178.225 176.094 0.095 0.000 1.039 100 V CA 1.463 63.726 62.300 -0.061 0.000 1.016 100 V CB -0.194 31.540 31.823 -0.148 0.000 0.650 100 V HN 0.280 nan 8.190 nan 0.000 0.449 101 I N 0.290 120.895 120.570 0.058 0.000 2.614 101 I HA -0.193 3.977 4.170 0.000 0.000 0.258 101 I C 2.404 178.553 176.117 0.052 0.000 1.189 101 I CA 1.699 63.036 61.300 0.061 0.000 1.462 101 I CB -0.720 37.301 38.000 0.035 0.000 1.092 101 I HN 0.537 nan 8.210 nan 0.000 0.442 102 E N 2.194 122.440 120.200 0.076 0.000 2.060 102 E HA -0.167 4.183 4.350 0.000 0.000 0.189 102 E C 2.081 178.830 176.600 0.248 0.000 0.974 102 E CA 0.926 57.416 56.400 0.150 0.000 0.808 102 E CB 0.047 29.844 29.700 0.163 0.000 0.768 102 E HN 0.529 nan 8.360 nan 0.000 0.453 103 I N -1.518 119.173 120.570 0.201 0.000 3.684 103 I HA 0.297 4.467 4.170 0.000 0.000 0.304 103 I C 1.668 177.910 176.117 0.209 0.000 1.278 103 I CA 0.668 62.100 61.300 0.221 0.000 1.272 103 I CB 0.633 38.758 38.000 0.208 0.000 1.029 103 I HN 0.043 nan 8.210 nan 0.000 0.458 104 A N 0.305 123.237 122.820 0.186 0.000 2.132 104 A HA 0.230 4.550 4.320 0.000 0.000 0.213 104 A C 2.148 179.784 177.584 0.087 0.000 1.154 104 A CA 1.043 53.169 52.037 0.148 0.000 0.753 104 A CB -0.390 18.709 19.000 0.165 0.000 0.826 104 A HN 0.359 nan 8.150 nan 0.000 0.469 105 V N -1.029 118.926 119.914 0.069 0.000 3.523 105 V HA 0.097 4.217 4.120 0.000 0.000 0.255 105 V C 2.026 178.150 176.094 0.050 0.000 1.226 105 V CA 1.717 64.019 62.300 0.004 0.000 1.092 105 V CB 0.243 32.001 31.823 -0.108 0.000 0.817 105 V HN 0.449 nan 8.190 nan 0.000 0.458 106 K N 1.227 121.744 120.400 0.194 0.000 2.057 106 K HA 0.080 4.400 4.320 0.000 0.000 0.206 106 K C 1.983 178.677 176.600 0.156 0.000 1.050 106 K CA 1.999 58.470 56.287 0.306 0.000 0.935 106 K CB -1.044 31.721 32.500 0.442 0.000 0.715 106 K HN 0.428 nan 8.250 nan 0.000 0.439 107 G N 0.773 109.645 108.800 0.120 0.000 2.442 107 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 107 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 107 G C 1.433 176.366 174.900 0.054 0.000 1.141 107 G CA 1.173 46.318 45.100 0.075 0.000 0.763 107 G HN 0.246 nan 8.290 nan 0.000 0.554 108 M N -0.101 119.528 119.600 0.048 0.000 2.200 108 M HA 0.186 4.666 4.480 0.000 0.000 0.265 108 M C 1.075 177.386 176.300 0.020 0.000 1.066 108 M CA 0.550 55.863 55.300 0.023 0.000 1.127 108 M CB -0.606 31.997 32.600 0.006 0.000 1.379 108 M HN 0.033 nan 8.290 nan 0.000 0.420 109 L N 2.042 123.288 121.223 0.038 0.000 2.417 109 L HA 0.177 4.518 4.340 0.000 0.000 0.268 109 L C -1.677 175.220 176.870 0.045 0.000 1.158 109 L CA -1.652 53.211 54.840 0.038 0.000 0.819 109 L CB 0.221 42.319 42.059 0.065 0.000 1.112 109 L HN -0.004 nan 8.230 nan 0.000 0.458 110 P HA 0.282 nan 4.420 nan 0.000 0.312 110 P C -0.788 176.527 177.300 0.025 0.000 1.308 110 P CA -0.351 62.760 63.100 0.018 0.000 0.743 110 P CB 0.860 32.561 31.700 0.002 0.000 1.364 111 K N -2.613 117.797 120.400 0.016 0.000 1.705 111 K HA -0.180 4.140 4.320 0.000 0.000 0.508 111 K C 0.942 177.552 176.600 0.017 0.000 1.840 111 K CA 1.340 57.637 56.287 0.016 0.000 0.816 111 K CB -2.360 30.150 32.500 0.017 0.000 1.348 111 K HN 0.814 nan 8.250 nan 0.000 0.681 112 G N -0.710 108.099 108.800 0.015 0.000 3.408 112 G HA2 0.174 4.134 3.960 0.000 0.000 0.214 112 G HA3 0.174 4.134 3.960 0.000 0.000 0.214 112 G C -1.791 173.115 174.900 0.009 0.000 1.557 112 G CA 0.492 45.599 45.100 0.010 0.000 0.801 112 G HN 0.415 nan 8.290 nan 0.000 0.883 113 P HA 0.159 nan 4.420 nan 0.000 0.209 113 P C 1.948 179.259 177.300 0.018 0.000 1.201 113 P CA 0.345 63.452 63.100 0.012 0.000 0.911 113 P CB -0.075 31.632 31.700 0.012 0.000 0.758 114 L N 0.208 121.442 121.223 0.019 0.000 2.191 114 L HA 0.034 4.374 4.340 0.000 0.000 0.212 114 L C 2.066 178.949 176.870 0.023 0.000 1.103 114 L CA 2.237 57.089 54.840 0.019 0.000 0.769 114 L CB -1.622 40.448 42.059 0.018 0.000 0.908 114 L HN 0.012 nan 8.230 nan 0.000 0.438 115 G N -0.968 107.849 108.800 0.027 0.000 2.432 115 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 115 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 115 G C 1.753 176.698 174.900 0.076 0.000 1.135 115 G CA 0.695 45.820 45.100 0.042 0.000 0.767 115 G HN 0.328 nan 8.290 nan 0.000 0.550 116 R N 0.746 121.280 120.500 0.056 0.000 2.161 116 R HA 0.327 4.667 4.340 0.000 0.000 0.213 116 R C 2.660 179.016 176.300 0.093 0.000 1.055 116 R CA 1.089 57.227 56.100 0.064 0.000 0.996 116 R CB -0.721 29.576 30.300 -0.004 0.000 0.901 116 R HN 0.207 nan 8.270 nan 0.000 0.456 117 A N 0.149 123.004 122.820 0.058 0.000 1.933 117 A HA -0.121 4.199 4.320 0.000 0.000 0.218 117 A C 2.055 179.657 177.584 0.030 0.000 1.175 117 A CA 1.518 53.582 52.037 0.044 0.000 0.628 117 A CB -0.395 18.619 19.000 0.023 0.000 0.814 117 A HN 0.324 nan 8.150 nan 0.000 0.444 118 M N -2.354 117.260 119.600 0.025 0.000 2.319 118 M HA 0.013 4.493 4.480 0.000 0.000 0.265 118 M C 1.933 178.226 176.300 -0.011 0.000 1.068 118 M CA 0.986 56.267 55.300 -0.032 0.000 1.118 118 M CB -0.246 32.330 32.600 -0.039 0.000 1.395 118 M HN 0.484 nan 8.290 nan 0.000 0.435 119 F N 1.359 121.276 119.950 -0.056 0.000 2.186 119 F HA -0.114 4.413 4.527 0.000 0.000 0.299 119 F C 2.216 177.994 175.800 -0.036 0.000 1.090 119 F CA 1.515 59.490 58.000 -0.041 0.000 1.307 119 F CB -0.198 38.790 39.000 -0.020 0.000 1.019 119 F HN -0.051 nan 8.300 nan 0.000 0.489 120 R N 0.347 120.998 120.500 0.251 0.000 2.226 120 R HA -0.189 4.151 4.340 0.000 0.000 0.246 120 R C 1.578 177.946 176.300 0.115 0.000 1.161 120 R CA 1.454 57.664 56.100 0.185 0.000 0.997 120 R CB -0.369 30.015 30.300 0.140 0.000 0.870 120 R HN 0.272 nan 8.270 nan 0.000 0.465 121 K N 0.295 120.669 120.400 -0.045 0.000 2.505 121 K HA 0.035 4.355 4.320 0.000 0.000 0.192 121 K C -0.272 176.239 176.600 -0.149 0.000 1.025 121 K CA 0.158 56.334 56.287 -0.184 0.000 1.086 121 K CB 0.220 32.435 32.500 -0.475 0.000 0.840 121 K HN 0.004 nan 8.250 nan 0.000 0.514 122 L N 1.343 122.499 121.223 -0.111 0.000 2.343 122 L HA 0.309 4.649 4.340 0.000 0.000 0.278 122 L C -1.129 175.708 176.870 -0.055 0.000 0.996 122 L CA -0.575 54.174 54.840 -0.152 0.000 0.831 122 L CB 1.060 42.908 42.059 -0.351 0.000 1.232 122 L HN -0.259 nan 8.230 nan 0.000 0.413 123 K N 2.671 123.047 120.400 -0.041 0.000 2.168 123 K HA 0.640 4.960 4.320 0.000 0.000 0.239 123 K C 0.023 176.624 176.600 0.003 0.000 0.999 123 K CA -0.400 55.867 56.287 -0.032 0.000 0.900 123 K CB 2.023 34.484 32.500 -0.065 0.000 1.111 123 K HN 0.316 nan 8.250 nan 0.000 0.452 124 V N -0.016 119.867 119.914 -0.051 0.000 3.141 124 V HA 0.188 4.308 4.120 0.000 0.000 0.225 124 V C -0.466 175.719 176.094 0.152 0.000 1.352 124 V CA 0.373 62.694 62.300 0.035 0.000 1.316 124 V CB -0.264 31.563 31.823 0.007 0.000 1.126 124 V HN 0.783 nan 8.190 nan 0.000 0.493 125 Y N 0.680 121.045 120.300 0.107 0.000 2.893 125 Y HA -0.096 4.454 4.550 0.000 0.000 0.458 125 Y C 0.307 176.243 175.900 0.059 0.000 1.197 125 Y CA 1.150 59.306 58.100 0.094 0.000 2.417 125 Y CB -1.596 36.940 38.460 0.127 0.000 1.230 125 Y HN 0.842 nan 8.280 nan 0.000 0.639 126 A N 0.240 123.221 122.820 0.268 0.000 2.913 126 A HA 0.584 4.904 4.320 0.000 0.000 0.284 126 A C 0.047 177.693 177.584 0.103 0.000 1.273 126 A CA 0.533 52.653 52.037 0.137 0.000 0.899 126 A CB 0.270 19.323 19.000 0.088 0.000 1.444 126 A HN 2.447 nan 8.150 nan 0.000 0.586 127 G N 2.013 110.870 108.800 0.094 0.000 2.788 127 G HA2 0.069 4.029 3.960 0.000 0.000 0.301 127 G HA3 0.069 4.029 3.960 0.000 0.000 0.301 127 G C -0.110 174.818 174.900 0.045 0.000 1.000 127 G CA -0.294 44.842 45.100 0.061 0.000 1.267 127 G HN 1.486 nan 8.290 nan 0.000 0.578 128 N N -0.165 118.562 118.700 0.046 0.000 2.696 128 N HA -0.162 4.578 4.740 0.000 0.000 0.256 128 N C -0.058 175.459 175.510 0.011 0.000 1.031 128 N CA 2.208 55.279 53.050 0.034 0.000 0.730 128 N CB -0.602 37.901 38.487 0.028 0.000 0.894 128 N HN 1.340 nan 8.380 nan 0.000 0.544 129 E N -0.126 120.061 120.200 -0.021 0.000 2.531 129 E HA 0.291 4.641 4.350 0.000 0.000 0.323 129 E C -0.720 175.610 176.600 -0.450 0.000 0.908 129 E CA -0.785 55.529 56.400 -0.143 0.000 0.792 129 E CB 0.556 30.180 29.700 -0.126 0.000 1.360 129 E HN 0.382 nan 8.360 nan 0.000 0.394 130 H N 1.720 120.454 119.070 -0.561 0.000 2.759 130 H HA 0.490 5.046 4.556 0.000 0.000 0.354 130 H C -0.956 174.100 175.328 -0.453 0.000 1.074 130 H CA -1.074 54.473 56.048 -0.836 0.000 1.226 130 H CB 1.240 30.872 29.762 -0.216 0.000 1.648 130 H HN 0.298 nan 8.280 nan 0.000 0.529 131 N N 1.691 120.071 118.700 -0.534 0.000 2.362 131 N HA -0.012 4.728 4.740 0.000 0.000 0.204 131 N C 0.039 175.286 175.510 -0.439 0.000 1.166 131 N CA 0.032 52.823 53.050 -0.431 0.000 0.831 131 N CB -0.005 38.322 38.487 -0.267 0.000 1.008 131 N HN 0.615 nan 8.380 nan 0.000 0.472 132 H N -0.762 118.321 119.070 0.022 0.000 2.487 132 H HA 0.331 4.887 4.556 0.000 0.000 0.290 132 H C 1.202 176.556 175.328 0.045 0.000 1.081 132 H CA -0.237 55.868 56.048 0.095 0.000 1.116 132 H CB 0.493 30.439 29.762 0.308 0.000 1.560 132 H HN 0.156 nan 8.280 nan 0.000 0.548 133 A N 1.049 123.811 122.820 -0.098 0.000 2.067 133 A HA 0.018 4.338 4.320 0.000 0.000 0.219 133 A C 2.449 179.989 177.584 -0.074 0.000 1.158 133 A CA 1.071 53.105 52.037 -0.005 0.000 0.661 133 A CB -0.273 18.574 19.000 -0.255 0.000 0.801 133 A HN 0.383 nan 8.150 nan 0.000 0.452 134 A N -1.276 121.459 122.820 -0.141 0.000 2.225 134 A HA -0.043 4.277 4.320 0.000 0.000 0.215 134 A C 1.645 179.082 177.584 -0.246 0.000 1.164 134 A CA 1.369 53.307 52.037 -0.165 0.000 0.710 134 A CB -0.200 18.706 19.000 -0.157 0.000 0.780 134 A HN 0.422 nan 8.150 nan 0.000 0.473 135 Q N -0.244 119.352 119.800 -0.340 0.000 2.220 135 Q HA 0.133 4.473 4.340 0.000 0.000 0.205 135 Q C -0.356 175.408 176.000 -0.394 0.000 0.865 135 Q CA 0.028 55.438 55.803 -0.655 0.000 0.960 135 Q CB 0.184 28.040 28.738 -1.470 0.000 1.097 135 Q HN 0.560 nan 8.270 nan 0.000 0.493 136 Q N 0.530 120.228 119.800 -0.169 0.000 2.437 136 Q HA -0.172 4.168 4.340 0.000 0.000 0.354 136 Q C -2.134 173.855 176.000 -0.019 0.000 1.402 136 Q CA 0.591 56.352 55.803 -0.069 0.000 1.020 136 Q CB -1.646 27.049 28.738 -0.072 0.000 1.220 136 Q HN 0.359 nan 8.270 nan 0.000 0.368 137 P HA 0.106 nan 4.420 nan 0.000 0.281 137 P C -0.333 176.971 177.300 0.006 0.000 1.252 137 P CA 0.037 63.171 63.100 0.056 0.000 0.778 137 P CB 0.930 32.665 31.700 0.058 0.000 0.895 138 Q N 2.793 122.564 119.800 -0.048 0.000 2.340 138 Q HA 0.305 4.645 4.340 0.000 0.000 0.259 138 Q C 0.129 176.191 176.000 0.102 0.000 0.964 138 Q CA -0.888 54.917 55.803 0.004 0.000 0.900 138 Q CB 1.389 30.115 28.738 -0.019 0.000 1.228 138 Q HN 0.392 nan 8.270 nan 0.000 0.449 139 V N 2.381 122.348 119.914 0.089 0.000 3.098 139 V HA 0.033 4.153 4.120 0.000 0.000 0.298 139 V C -0.111 176.073 176.094 0.151 0.000 1.200 139 V CA -0.039 62.322 62.300 0.101 0.000 1.321 139 V CB 0.239 32.096 31.823 0.056 0.000 0.947 139 V HN 0.699 nan 8.190 nan 0.000 0.513 140 L N 3.901 125.191 121.223 0.112 0.000 2.639 140 L HA 0.446 4.786 4.340 0.000 0.000 0.264 140 L C -1.121 175.745 176.870 -0.007 0.000 0.948 140 L CA -0.387 54.483 54.840 0.050 0.000 0.912 140 L CB 1.829 43.891 42.059 0.005 0.000 1.294 140 L HN 1.089 nan 8.230 nan 0.000 0.412 141 D N 5.843 126.231 120.400 -0.019 0.000 2.312 141 D HA 0.446 5.086 4.640 0.000 0.000 0.252 141 D C 0.691 176.963 176.300 -0.047 0.000 1.150 141 D CA -0.062 53.925 54.000 -0.023 0.000 0.870 141 D CB 1.769 42.560 40.800 -0.014 0.000 1.153 141 D HN 0.478 nan 8.370 nan 0.000 0.457 142 I N 0.000 120.545 120.570 -0.041 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 142 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494