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 1rqa_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPETQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 H N 4.423 123.469 119.070 -0.040 0.000 3.195 2 H HA 0.307 4.861 4.556 -0.003 0.000 0.241 2 H C -1.397 173.903 175.328 -0.046 0.000 1.823 2 H CA 0.090 56.115 56.048 -0.038 0.000 1.466 2 H CB 0.128 29.872 29.762 -0.030 0.000 1.819 2 H HN 0.380 nan 8.280 nan 0.000 0.575 3 L N 3.557 124.715 121.223 -0.108 0.000 2.280 3 L HA 0.115 4.453 4.340 -0.003 0.000 0.287 3 L C 0.933 177.719 176.870 -0.141 0.000 1.023 3 L CA -0.388 54.399 54.840 -0.088 0.000 0.819 3 L CB 1.509 43.510 42.059 -0.097 0.000 1.212 3 L HN 0.453 nan 8.230 nan 0.000 0.420 4 T N 1.331 115.831 114.554 -0.090 0.000 2.813 4 T HA 0.260 4.608 4.350 -0.003 0.000 0.297 4 T C -1.785 172.867 174.700 -0.079 0.000 1.036 4 T CA -1.259 60.787 62.100 -0.091 0.000 1.044 4 T CB 0.698 69.548 68.868 -0.029 0.000 0.993 4 T HN 0.423 nan 8.240 nan 0.000 0.535 5 P HA -0.024 nan 4.420 nan 0.000 0.220 5 P C 1.549 178.818 177.300 -0.051 0.000 1.148 5 P CA 0.667 63.730 63.100 -0.061 0.000 0.803 5 P CB 0.095 31.764 31.700 -0.052 0.000 0.782 6 E N 0.025 120.200 120.200 -0.042 0.000 2.072 6 E HA -0.159 4.189 4.350 -0.003 0.000 0.191 6 E C 1.909 178.482 176.600 -0.044 0.000 0.985 6 E CA 1.101 57.480 56.400 -0.035 0.000 0.801 6 E CB -0.338 29.347 29.700 -0.025 0.000 0.750 6 E HN 0.425 nan 8.360 nan 0.000 0.452 7 E N 0.643 120.811 120.200 -0.053 0.000 2.051 7 E HA -0.201 4.148 4.350 -0.003 0.000 0.192 7 E C 2.098 178.637 176.600 -0.102 0.000 0.991 7 E CA 1.251 57.607 56.400 -0.073 0.000 0.799 7 E CB -0.080 29.580 29.700 -0.066 0.000 0.748 7 E HN 0.030 nan 8.360 nan 0.000 0.449 8 K N 1.026 121.368 120.400 -0.098 0.000 2.044 8 K HA -0.212 4.106 4.320 -0.003 0.000 0.210 8 K C 2.276 178.827 176.600 -0.081 0.000 1.049 8 K CA 1.915 58.138 56.287 -0.106 0.000 0.927 8 K CB -0.314 32.129 32.500 -0.095 0.000 0.713 8 K HN 0.043 nan 8.250 nan 0.000 0.443 9 S N -0.538 115.129 115.700 -0.056 0.000 2.402 9 S HA -0.065 4.403 4.470 -0.003 0.000 0.229 9 S C 1.989 176.579 174.600 -0.017 0.000 1.021 9 S CA 1.029 59.211 58.200 -0.031 0.000 0.974 9 S CB -0.366 62.820 63.200 -0.024 0.000 0.800 9 S HN 0.459 nan 8.310 nan 0.000 0.484 10 A N 1.087 123.887 122.820 -0.032 0.000 1.872 10 A HA 0.114 4.432 4.320 -0.003 0.000 0.214 10 A C 2.376 179.964 177.584 0.008 0.000 1.187 10 A CA 1.502 53.531 52.037 -0.014 0.000 0.614 10 A CB -1.151 17.830 19.000 -0.032 0.000 0.826 10 A HN 0.442 nan 8.150 nan 0.000 0.442 11 V N -0.329 119.530 119.914 -0.092 0.000 2.219 11 V HA -0.286 3.832 4.120 -0.003 0.000 0.248 11 V C 2.762 178.903 176.094 0.078 0.000 1.053 11 V CA 2.676 64.872 62.300 -0.174 0.000 1.009 11 V CB -1.322 30.253 31.823 -0.413 0.000 0.636 11 V HN 0.589 nan 8.190 nan 0.000 0.445 12 T N -0.101 114.472 114.554 0.031 0.000 2.699 12 T HA -0.220 4.128 4.350 -0.003 0.000 0.268 12 T C 1.968 176.765 174.700 0.162 0.000 1.036 12 T CA 1.754 63.916 62.100 0.104 0.000 1.147 12 T CB -0.445 68.439 68.868 0.028 0.000 0.862 12 T HN 0.597 nan 8.240 nan 0.000 0.446 13 A N 0.996 123.878 122.820 0.104 0.000 1.858 13 A HA -0.032 4.287 4.320 -0.003 0.000 0.216 13 A C 2.235 179.881 177.584 0.103 0.000 1.190 13 A CA 1.469 53.559 52.037 0.089 0.000 0.617 13 A CB -0.939 18.090 19.000 0.050 0.000 0.827 13 A HN 0.435 nan 8.150 nan 0.000 0.443 14 L N -1.239 120.048 121.223 0.107 0.000 2.079 14 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 14 L C 2.281 179.209 176.870 0.097 0.000 1.081 14 L CA 1.766 56.601 54.840 -0.007 0.000 0.752 14 L CB -0.407 41.652 42.059 -0.001 0.000 0.896 14 L HN 0.708 nan 8.230 nan 0.000 0.433 15 W N 0.002 121.367 121.300 0.109 0.000 2.465 15 W HA -0.058 4.600 4.660 -0.003 0.000 0.268 15 W C 1.827 178.428 176.519 0.136 0.000 1.242 15 W CA 1.004 58.447 57.345 0.163 0.000 1.248 15 W CB -0.208 29.384 29.460 0.220 0.000 1.118 15 W HN 0.369 nan 8.180 nan 0.000 0.587 16 G N 0.685 109.596 108.800 0.185 0.000 2.471 16 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.219 16 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.219 16 G C 1.461 176.382 174.900 0.035 0.000 1.125 16 G CA 0.453 45.610 45.100 0.094 0.000 0.775 16 G HN 0.226 nan 8.290 nan 0.000 0.548 17 K N -0.269 120.173 120.400 0.071 0.000 2.404 17 K HA 0.226 4.544 4.320 -0.003 0.000 0.194 17 K C 0.066 176.743 176.600 0.129 0.000 1.023 17 K CA -0.293 56.081 56.287 0.145 0.000 1.094 17 K CB 0.865 33.551 32.500 0.310 0.000 0.841 17 K HN 0.114 nan 8.250 nan 0.000 0.523 18 V N 2.532 122.413 119.914 -0.054 0.000 2.546 18 V HA 0.040 4.158 4.120 -0.003 0.000 0.284 18 V C -0.026 175.904 176.094 -0.273 0.000 1.050 18 V CA -0.848 61.320 62.300 -0.219 0.000 0.981 18 V CB 1.184 32.599 31.823 -0.681 0.000 0.990 18 V HN 0.204 nan 8.190 nan 0.000 0.474 19 N N 4.168 122.739 118.700 -0.215 0.000 2.521 19 N HA 0.077 4.815 4.740 -0.003 0.000 0.236 19 N C 0.797 176.202 175.510 -0.176 0.000 1.067 19 N CA 0.105 53.062 53.050 -0.155 0.000 0.939 19 N CB 1.352 39.780 38.487 -0.098 0.000 1.201 19 N HN 0.526 nan 8.380 nan 0.000 0.511 20 V N 2.015 121.830 119.914 -0.164 0.000 2.407 20 V HA -0.179 3.939 4.120 -0.003 0.000 0.248 20 V C 1.303 177.366 176.094 -0.051 0.000 1.055 20 V CA 1.868 64.103 62.300 -0.108 0.000 1.049 20 V CB -0.413 31.418 31.823 0.014 0.000 0.662 20 V HN 0.405 nan 8.190 nan 0.000 0.455 21 D N 0.220 120.598 120.400 -0.036 0.000 2.106 21 D HA -0.207 4.431 4.640 -0.003 0.000 0.191 21 D C 2.171 178.451 176.300 -0.034 0.000 0.997 21 D CA 2.198 56.184 54.000 -0.022 0.000 0.834 21 D CB -0.230 40.559 40.800 -0.019 0.000 0.956 21 D HN 0.766 nan 8.370 nan 0.000 0.448 22 E N -0.128 120.043 120.200 -0.048 0.000 2.028 22 E HA -0.105 4.243 4.350 -0.003 0.000 0.190 22 E C 2.143 178.702 176.600 -0.068 0.000 0.984 22 E CA 0.559 56.937 56.400 -0.037 0.000 0.800 22 E CB 0.146 29.838 29.700 -0.013 0.000 0.758 22 E HN -0.009 nan 8.360 nan 0.000 0.448 23 V N 0.579 120.401 119.914 -0.154 0.000 2.490 23 V HA -0.200 3.918 4.120 -0.003 0.000 0.250 23 V C 2.232 178.253 176.094 -0.121 0.000 1.061 23 V CA 1.835 63.991 62.300 -0.239 0.000 1.064 23 V CB -0.714 30.895 31.823 -0.357 0.000 0.670 23 V HN 0.466 nan 8.190 nan 0.000 0.461 24 G N 0.043 108.805 108.800 -0.064 0.000 2.404 24 G HA2 -0.120 3.839 3.960 -0.003 0.000 0.215 24 G HA3 -0.120 3.839 3.960 -0.003 0.000 0.215 24 G C 1.645 176.539 174.900 -0.010 0.000 1.174 24 G CA 0.819 45.909 45.100 -0.017 0.000 0.780 24 G HN 0.560 nan 8.290 nan 0.000 0.537 25 G N 0.213 109.005 108.800 -0.014 0.000 2.422 25 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.218 25 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.218 25 G C 1.627 176.523 174.900 -0.006 0.000 1.146 25 G CA 1.030 46.125 45.100 -0.008 0.000 0.769 25 G HN 0.407 nan 8.290 nan 0.000 0.547 26 E N 0.460 120.654 120.200 -0.010 0.000 2.106 26 E HA -0.047 4.301 4.350 -0.003 0.000 0.192 26 E C 2.939 179.534 176.600 -0.008 0.000 0.984 26 E CA 0.888 57.289 56.400 0.003 0.000 0.806 26 E CB -0.136 29.584 29.700 0.035 0.000 0.750 26 E HN 0.363 nan 8.360 nan 0.000 0.458 27 A N 1.103 123.909 122.820 -0.024 0.000 1.873 27 A HA -0.150 4.168 4.320 -0.003 0.000 0.215 27 A C 2.181 179.776 177.584 0.018 0.000 1.186 27 A CA 1.040 53.068 52.037 -0.016 0.000 0.616 27 A CB -0.601 18.374 19.000 -0.041 0.000 0.823 27 A HN 0.247 nan 8.150 nan 0.000 0.442 28 L N 0.131 121.368 121.223 0.024 0.000 2.093 28 L HA 0.034 4.372 4.340 -0.003 0.000 0.208 28 L C 2.387 179.267 176.870 0.017 0.000 1.085 28 L CA 2.126 56.988 54.840 0.038 0.000 0.755 28 L CB -0.970 41.120 42.059 0.052 0.000 0.904 28 L HN 0.315 nan 8.230 nan 0.000 0.435 29 G N -0.648 108.157 108.800 0.008 0.000 2.476 29 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.218 29 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.218 29 G C 1.789 176.694 174.900 0.008 0.000 1.164 29 G CA 0.934 46.037 45.100 0.004 0.000 0.768 29 G HN 0.385 nan 8.290 nan 0.000 0.560 30 R N -0.628 119.876 120.500 0.006 0.000 2.115 30 R HA 0.067 4.405 4.340 -0.003 0.000 0.230 30 R C 2.508 178.827 176.300 0.031 0.000 1.111 30 R CA 0.848 56.946 56.100 -0.005 0.000 0.976 30 R CB -0.400 29.889 30.300 -0.018 0.000 0.870 30 R HN 0.386 nan 8.270 nan 0.000 0.445 31 L N 0.996 122.273 121.223 0.090 0.000 2.012 31 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 31 L C 1.843 178.816 176.870 0.172 0.000 1.073 31 L CA 1.750 56.706 54.840 0.194 0.000 0.748 31 L CB -0.242 41.931 42.059 0.191 0.000 0.891 31 L HN 0.134 nan 8.230 nan 0.000 0.431 32 L N -1.753 119.533 121.223 0.105 0.000 2.201 32 L HA -0.141 4.197 4.340 -0.003 0.000 0.212 32 L C 2.228 179.133 176.870 0.058 0.000 1.105 32 L CA 0.510 55.410 54.840 0.100 0.000 0.775 32 L CB -0.432 41.663 42.059 0.060 0.000 0.913 32 L HN 0.153 nan 8.230 nan 0.000 0.440 33 V N -1.406 118.516 119.914 0.013 0.000 2.500 33 V HA -0.114 4.004 4.120 -0.003 0.000 0.243 33 V C 2.213 178.253 176.094 -0.090 0.000 1.039 33 V CA 0.926 63.210 62.300 -0.027 0.000 1.053 33 V CB 0.434 32.233 31.823 -0.039 0.000 0.695 33 V HN 0.135 nan 8.190 nan 0.000 0.463 34 V N -1.390 118.423 119.914 -0.168 0.000 2.488 34 V HA -0.079 4.039 4.120 -0.003 0.000 0.246 34 V C 0.751 176.481 176.094 -0.607 0.000 1.046 34 V CA 1.228 63.276 62.300 -0.419 0.000 1.053 34 V CB -0.490 30.993 31.823 -0.567 0.000 0.679 34 V HN 0.596 nan 8.190 nan 0.000 0.458 35 Y N 0.146 120.468 120.300 0.037 0.000 2.836 35 Y HA 0.398 4.946 4.550 -0.004 0.000 0.359 35 Y C -1.854 174.082 175.900 0.059 0.000 1.060 35 Y CA -2.987 55.141 58.100 0.047 0.000 1.161 35 Y CB 0.320 38.814 38.460 0.058 0.000 1.225 35 Y HN 0.198 nan 8.280 nan 0.000 0.621 36 P HA -0.172 nan 4.420 nan 0.000 0.228 36 P C 1.135 178.496 177.300 0.102 0.000 1.151 36 P CA 1.208 64.363 63.100 0.092 0.000 0.770 36 P CB 0.379 32.105 31.700 0.043 0.000 0.786 37 E N 0.202 120.474 120.200 0.120 0.000 2.204 37 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 37 E C 1.394 178.054 176.600 0.101 0.000 0.989 37 E CA 1.818 58.265 56.400 0.080 0.000 0.824 37 E CB -1.758 27.986 29.700 0.074 0.000 0.756 37 E HN 0.329 nan 8.360 nan 0.000 0.477 38 T N -0.953 113.725 114.554 0.207 0.000 2.962 38 T HA -0.134 4.215 4.350 -0.003 0.000 0.270 38 T C 1.828 176.737 174.700 0.348 0.000 1.088 38 T CA 1.026 63.332 62.100 0.342 0.000 1.127 38 T CB -0.268 68.831 68.868 0.386 0.000 0.883 38 T HN 0.185 nan 8.240 nan 0.000 0.493 39 Q N 1.089 121.022 119.800 0.222 0.000 2.368 39 Q HA -0.125 4.214 4.340 -0.003 0.000 0.210 39 Q C 2.515 178.558 176.000 0.072 0.000 0.982 39 Q CA 1.242 57.167 55.803 0.203 0.000 0.884 39 Q CB -0.333 28.473 28.738 0.114 0.000 0.933 39 Q HN 0.758 nan 8.270 nan 0.000 0.460 40 R N -0.372 120.066 120.500 -0.103 0.000 2.237 40 R HA -0.094 4.244 4.340 -0.003 0.000 0.219 40 R C 0.927 176.977 176.300 -0.416 0.000 1.080 40 R CA 1.090 57.018 56.100 -0.287 0.000 0.995 40 R CB -0.176 29.866 30.300 -0.430 0.000 0.875 40 R HN 0.170 nan 8.270 nan 0.000 0.462 41 F N -0.083 119.720 119.950 -0.245 0.000 2.743 41 F HA 0.222 4.748 4.527 -0.001 0.000 0.297 41 F C 0.389 175.677 175.800 -0.853 0.000 1.131 41 F CA 0.176 57.838 58.000 -0.564 0.000 1.426 41 F CB 0.317 38.844 39.000 -0.787 0.000 1.116 41 F HN -0.115 nan 8.300 nan 0.000 0.583 42 F N -0.148 119.701 119.950 -0.167 0.000 2.818 42 F HA 0.224 4.749 4.527 -0.004 0.000 0.369 42 F C 1.245 176.838 175.800 -0.346 0.000 1.327 42 F CA -0.785 56.911 58.000 -0.508 0.000 1.211 42 F CB -0.571 37.946 39.000 -0.804 0.000 1.036 42 F HN 0.003 nan 8.300 nan 0.000 0.510 43 E N -0.738 119.416 120.200 -0.077 0.000 2.409 43 E HA -0.143 4.205 4.350 -0.003 0.000 0.198 43 E C 1.780 178.404 176.600 0.040 0.000 1.024 43 E CA 1.226 57.621 56.400 -0.009 0.000 0.861 43 E CB -0.219 29.467 29.700 -0.022 0.000 0.788 43 E HN 0.437 nan 8.360 nan 0.000 0.521 44 S N 0.178 115.902 115.700 0.041 0.000 2.561 44 S HA -0.004 4.464 4.470 -0.003 0.000 0.225 44 S C 1.370 176.173 174.600 0.339 0.000 0.977 44 S CA -0.111 58.178 58.200 0.148 0.000 0.926 44 S CB -0.292 62.994 63.200 0.143 0.000 0.769 44 S HN 0.096 nan 8.310 nan 0.000 0.533 45 F N 2.788 122.786 119.950 0.082 0.000 2.661 45 F HA 0.357 4.883 4.527 -0.003 0.000 0.298 45 F C 1.995 177.817 175.800 0.037 0.000 1.137 45 F CA -0.254 57.779 58.000 0.055 0.000 1.454 45 F CB -1.020 38.008 39.000 0.046 0.000 1.103 45 F HN 0.502 nan 8.300 nan 0.000 0.577 46 G N -0.066 108.865 108.800 0.218 0.000 2.516 46 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.220 46 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.220 46 G C -0.778 174.183 174.900 0.101 0.000 1.165 46 G CA -0.308 44.866 45.100 0.124 0.000 1.013 46 G HN 0.153 nan 8.290 nan 0.000 0.590 47 D N 1.264 121.708 120.400 0.073 0.000 2.371 47 D HA 0.466 5.104 4.640 -0.003 0.000 0.256 47 D C 1.110 177.449 176.300 0.064 0.000 1.193 47 D CA 0.194 54.227 54.000 0.056 0.000 0.881 47 D CB 0.284 41.107 40.800 0.037 0.000 1.143 47 D HN 0.475 nan 8.370 nan 0.000 0.473 48 L N 2.875 124.135 121.223 0.061 0.000 3.289 48 L HA 0.100 4.438 4.340 -0.003 0.000 0.291 48 L C 1.623 178.516 176.870 0.038 0.000 1.279 48 L CA -0.189 54.686 54.840 0.059 0.000 1.025 48 L CB 0.283 42.391 42.059 0.081 0.000 1.413 48 L HN 0.315 nan 8.230 nan 0.000 0.593 49 S N -1.779 113.938 115.700 0.028 0.000 2.461 49 S HA 0.017 4.485 4.470 -0.003 0.000 0.228 49 S C 1.023 175.630 174.600 0.011 0.000 1.005 49 S CA 0.541 58.752 58.200 0.018 0.000 0.942 49 S CB -0.304 62.905 63.200 0.015 0.000 0.776 49 S HN 0.472 nan 8.310 nan 0.000 0.514 50 T N -2.557 112.003 114.554 0.010 0.000 2.916 50 T HA 0.587 4.935 4.350 -0.003 0.000 0.292 50 T C -2.667 172.033 174.700 0.001 0.000 1.064 50 T CA -1.948 60.154 62.100 0.003 0.000 1.011 50 T CB 1.567 70.436 68.868 0.001 0.000 1.152 50 T HN -0.248 nan 8.240 nan 0.000 0.510 51 P HA -0.103 nan 4.420 nan 0.000 0.215 51 P C 0.988 178.283 177.300 -0.007 0.000 1.157 51 P CA 1.211 64.304 63.100 -0.011 0.000 0.874 51 P CB 0.005 31.693 31.700 -0.020 0.000 0.790 52 D N -0.937 119.459 120.400 -0.007 0.000 2.144 52 D HA -0.095 4.543 4.640 -0.003 0.000 0.200 52 D C 1.979 178.278 176.300 -0.001 0.000 0.978 52 D CA 1.430 55.427 54.000 -0.006 0.000 0.833 52 D CB -0.763 40.033 40.800 -0.006 0.000 0.961 52 D HN 0.075 nan 8.370 nan 0.000 0.470 53 A N 0.598 123.420 122.820 0.004 0.000 1.978 53 A HA -0.129 4.189 4.320 -0.003 0.000 0.220 53 A C 2.484 180.077 177.584 0.014 0.000 1.170 53 A CA 1.127 53.169 52.037 0.010 0.000 0.636 53 A CB -0.493 18.517 19.000 0.016 0.000 0.810 53 A HN 0.156 nan 8.150 nan 0.000 0.448 54 V N -0.418 119.504 119.914 0.014 0.000 2.331 54 V HA -0.175 3.943 4.120 -0.003 0.000 0.242 54 V C 2.597 178.694 176.094 0.005 0.000 1.034 54 V CA 1.713 64.025 62.300 0.019 0.000 1.027 54 V CB -0.538 31.297 31.823 0.020 0.000 0.667 54 V HN 0.474 nan 8.190 nan 0.000 0.457 55 M N 0.606 120.205 119.600 -0.002 0.000 2.229 55 M HA -0.007 4.472 4.480 -0.003 0.000 0.264 55 M C 2.078 178.371 176.300 -0.011 0.000 1.063 55 M CA 1.876 57.171 55.300 -0.007 0.000 1.114 55 M CB -1.523 31.071 32.600 -0.009 0.000 1.387 55 M HN 0.437 nan 8.290 nan 0.000 0.420 56 G N -0.026 108.767 108.800 -0.011 0.000 3.042 56 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.212 56 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.212 56 G C 0.612 175.498 174.900 -0.024 0.000 1.166 56 G CA -0.265 44.825 45.100 -0.016 0.000 0.767 56 G HN 0.374 nan 8.290 nan 0.000 0.546 57 N N 1.417 120.102 118.700 -0.025 0.000 2.440 57 N HA 0.073 4.812 4.740 -0.003 0.000 0.265 57 N C -1.387 174.074 175.510 -0.082 0.000 1.239 57 N CA -1.361 51.664 53.050 -0.042 0.000 0.909 57 N CB 1.922 40.395 38.487 -0.024 0.000 1.066 57 N HN -0.075 nan 8.380 nan 0.000 0.474 58 P HA -0.107 nan 4.420 nan 0.000 0.218 58 P C 0.743 177.940 177.300 -0.170 0.000 1.148 58 P CA 1.464 64.506 63.100 -0.096 0.000 0.822 58 P CB 0.353 32.012 31.700 -0.070 0.000 0.784 59 K N -0.754 119.479 120.400 -0.278 0.000 2.155 59 K HA -0.009 4.309 4.320 -0.003 0.000 0.203 59 K C 1.957 178.108 176.600 -0.748 0.000 1.052 59 K CA 0.795 56.743 56.287 -0.565 0.000 0.948 59 K CB -0.581 31.434 32.500 -0.809 0.000 0.728 59 K HN 0.010 nan 8.250 nan 0.000 0.448 60 V N 2.086 121.716 119.914 -0.473 0.000 2.295 60 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 60 V C 2.019 178.046 176.094 -0.112 0.000 1.049 60 V CA 1.745 63.906 62.300 -0.232 0.000 1.024 60 V CB -0.321 31.465 31.823 -0.061 0.000 0.648 60 V HN 0.287 nan 8.190 nan 0.000 0.447 61 K N 0.274 120.613 120.400 -0.101 0.000 2.057 61 K HA -0.087 4.231 4.320 -0.003 0.000 0.206 61 K C 2.292 178.869 176.600 -0.039 0.000 1.050 61 K CA 1.413 57.669 56.287 -0.051 0.000 0.935 61 K CB -0.412 32.060 32.500 -0.046 0.000 0.715 61 K HN 0.462 nan 8.250 nan 0.000 0.439 62 A N 0.878 123.661 122.820 -0.062 0.000 1.933 62 A HA -0.216 4.103 4.320 -0.003 0.000 0.218 62 A C 1.930 179.529 177.584 0.025 0.000 1.175 62 A CA 1.712 53.733 52.037 -0.027 0.000 0.628 62 A CB -0.657 18.318 19.000 -0.042 0.000 0.814 62 A HN 0.352 nan 8.150 nan 0.000 0.444 63 H N -0.652 118.378 119.070 -0.067 0.000 2.395 63 H HA 0.072 4.626 4.556 -0.002 0.000 0.299 63 H C 2.166 177.544 175.328 0.083 0.000 1.070 63 H CA 1.492 57.576 56.048 0.061 0.000 1.356 63 H CB -0.377 29.495 29.762 0.182 0.000 1.401 63 H HN 0.359 nan 8.280 nan 0.000 0.524 64 G N 0.534 109.385 108.800 0.086 0.000 2.442 64 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.219 64 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.219 64 G C 1.666 176.575 174.900 0.015 0.000 1.141 64 G CA 0.928 46.054 45.100 0.044 0.000 0.763 64 G HN 0.491 nan 8.290 nan 0.000 0.554 65 K N 0.499 120.903 120.400 0.007 0.000 2.097 65 K HA -0.014 4.304 4.320 -0.003 0.000 0.205 65 K C 2.346 178.959 176.600 0.022 0.000 1.050 65 K CA 1.321 57.619 56.287 0.018 0.000 0.938 65 K CB -0.210 32.297 32.500 0.012 0.000 0.718 65 K HN 0.235 nan 8.250 nan 0.000 0.442 66 K N 0.380 120.762 120.400 -0.030 0.000 2.026 66 K HA -0.092 4.226 4.320 -0.003 0.000 0.208 66 K C 1.985 178.581 176.600 -0.008 0.000 1.048 66 K CA 1.455 57.716 56.287 -0.043 0.000 0.929 66 K CB 0.010 32.407 32.500 -0.172 0.000 0.713 66 K HN 0.007 nan 8.250 nan 0.000 0.439 67 V N 1.735 121.621 119.914 -0.046 0.000 2.343 67 V HA -0.255 3.863 4.120 -0.003 0.000 0.247 67 V C 2.259 178.448 176.094 0.158 0.000 1.051 67 V CA 1.450 63.783 62.300 0.054 0.000 1.036 67 V CB -0.301 31.557 31.823 0.059 0.000 0.654 67 V HN 0.386 nan 8.190 nan 0.000 0.451 68 L N 0.167 121.481 121.223 0.153 0.000 2.217 68 L HA -0.054 4.284 4.340 -0.003 0.000 0.211 68 L C 2.504 179.581 176.870 0.346 0.000 1.107 68 L CA 1.748 56.749 54.840 0.268 0.000 0.783 68 L CB -1.167 41.018 42.059 0.210 0.000 0.919 68 L HN 0.495 nan 8.230 nan 0.000 0.442 69 G N -0.473 108.463 108.800 0.227 0.000 2.418 69 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.217 69 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.217 69 G C 1.717 176.738 174.900 0.201 0.000 1.158 69 G CA 0.802 46.025 45.100 0.204 0.000 0.771 69 G HN 0.487 nan 8.290 nan 0.000 0.545 70 A N 0.127 123.070 122.820 0.204 0.000 1.933 70 A HA 0.099 4.417 4.320 -0.003 0.000 0.218 70 A C 2.167 179.939 177.584 0.313 0.000 1.175 70 A CA 1.400 53.571 52.037 0.223 0.000 0.628 70 A CB -0.523 18.641 19.000 0.272 0.000 0.814 70 A HN 0.363 nan 8.150 nan 0.000 0.444 71 F N 1.037 121.101 119.950 0.190 0.000 2.134 71 F HA -0.176 4.350 4.527 -0.003 0.000 0.299 71 F C 2.653 178.463 175.800 0.015 0.000 1.097 71 F CA 1.938 60.016 58.000 0.129 0.000 1.264 71 F CB -0.122 38.919 39.000 0.069 0.000 1.001 71 F HN 0.204 nan 8.300 nan 0.000 0.479 72 S N 0.042 115.873 115.700 0.219 0.000 2.382 72 S HA -0.207 4.262 4.470 -0.003 0.000 0.228 72 S C 1.539 176.133 174.600 -0.009 0.000 1.027 72 S CA 1.425 59.687 58.200 0.103 0.000 0.991 72 S CB -0.447 62.976 63.200 0.372 0.000 0.823 72 S HN 0.455 nan 8.310 nan 0.000 0.469 73 D N 1.086 121.495 120.400 0.014 0.000 2.178 73 D HA -0.045 4.593 4.640 -0.003 0.000 0.201 73 D C 2.101 178.353 176.300 -0.079 0.000 0.980 73 D CA 1.133 55.121 54.000 -0.021 0.000 0.842 73 D CB -0.689 40.057 40.800 -0.090 0.000 0.948 73 D HN 0.484 nan 8.370 nan 0.000 0.472 74 G N 1.032 109.727 108.800 -0.175 0.000 2.404 74 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.215 74 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.215 74 G C 1.796 176.563 174.900 -0.222 0.000 1.174 74 G CA 0.101 45.092 45.100 -0.182 0.000 0.780 74 G HN 0.237 nan 8.290 nan 0.000 0.537 75 L N 0.688 121.696 121.223 -0.358 0.000 2.127 75 L HA -0.063 4.275 4.340 -0.003 0.000 0.211 75 L C 3.137 179.867 176.870 -0.233 0.000 1.089 75 L CA 0.906 55.533 54.840 -0.356 0.000 0.757 75 L CB -0.247 41.507 42.059 -0.508 0.000 0.899 75 L HN 0.329 nan 8.230 nan 0.000 0.434 76 A N -1.674 121.030 122.820 -0.194 0.000 2.238 76 A HA -0.055 4.263 4.320 -0.003 0.000 0.208 76 A C 0.429 177.706 177.584 -0.513 0.000 1.177 76 A CA 0.528 52.397 52.037 -0.280 0.000 0.804 76 A CB -0.518 18.335 19.000 -0.244 0.000 0.823 76 A HN 0.511 nan 8.150 nan 0.000 0.482 77 H N -1.265 117.710 119.070 -0.157 0.000 2.716 77 H HA 0.348 4.902 4.556 -0.003 0.000 0.230 77 H C 0.762 176.004 175.328 -0.143 0.000 1.401 77 H CA -0.376 55.584 56.048 -0.145 0.000 1.168 77 H CB 0.156 29.816 29.762 -0.170 0.000 1.935 77 H HN 0.211 nan 8.280 nan 0.000 0.538 78 L N -0.071 121.102 121.223 -0.084 0.000 2.261 78 L HA -0.137 4.201 4.340 -0.003 0.000 0.216 78 L C 0.924 177.753 176.870 -0.069 0.000 1.114 78 L CA 1.319 56.103 54.840 -0.094 0.000 0.777 78 L CB 0.116 42.099 42.059 -0.126 0.000 0.910 78 L HN 0.500 nan 8.230 nan 0.000 0.440 79 D N -0.729 119.638 120.400 -0.054 0.000 2.340 79 D HA -0.001 4.638 4.640 -0.003 0.000 0.217 79 D C 0.285 176.563 176.300 -0.035 0.000 1.081 79 D CA 0.341 54.311 54.000 -0.049 0.000 0.842 79 D CB 0.205 40.973 40.800 -0.053 0.000 0.934 79 D HN 0.183 nan 8.370 nan 0.000 0.511 80 N N 0.663 119.348 118.700 -0.026 0.000 2.620 80 N HA 0.083 4.822 4.740 -0.003 0.000 0.277 80 N C 0.887 176.355 175.510 -0.069 0.000 1.726 80 N CA -0.066 52.957 53.050 -0.045 0.000 0.840 80 N CB 0.034 38.497 38.487 -0.040 0.000 1.379 80 N HN -0.107 nan 8.380 nan 0.000 0.506 81 L N 0.167 121.361 121.223 -0.047 0.000 2.079 81 L HA -0.120 4.218 4.340 -0.003 0.000 0.210 81 L C 2.049 178.925 176.870 0.010 0.000 1.081 81 L CA 1.101 55.951 54.840 0.017 0.000 0.752 81 L CB -0.128 41.956 42.059 0.041 0.000 0.896 81 L HN 0.324 nan 8.230 nan 0.000 0.433 82 K N -0.160 120.163 120.400 -0.129 0.000 2.097 82 K HA -0.116 4.202 4.320 -0.003 0.000 0.206 82 K C 2.101 178.624 176.600 -0.129 0.000 1.049 82 K CA 1.386 57.468 56.287 -0.341 0.000 0.933 82 K CB -0.379 31.826 32.500 -0.490 0.000 0.717 82 K HN 0.413 nan 8.250 nan 0.000 0.442 83 G N 0.585 109.338 108.800 -0.079 0.000 2.396 83 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.214 83 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.214 83 G C 1.482 176.320 174.900 -0.103 0.000 1.166 83 G CA 0.860 45.935 45.100 -0.042 0.000 0.793 83 G HN 0.180 nan 8.290 nan 0.000 0.533 84 T N 1.085 115.500 114.554 -0.231 0.000 2.720 84 T HA -0.105 4.243 4.350 -0.003 0.000 0.268 84 T C 1.600 176.020 174.700 -0.467 0.000 1.037 84 T CA 0.998 62.825 62.100 -0.456 0.000 1.144 84 T CB -0.284 68.171 68.868 -0.689 0.000 0.864 84 T HN 0.231 nan 8.240 nan 0.000 0.444 85 F N 0.583 120.504 119.950 -0.049 0.000 2.693 85 F HA 0.533 5.059 4.527 -0.003 0.000 0.303 85 F C 2.000 177.852 175.800 0.087 0.000 1.097 85 F CA -0.787 57.206 58.000 -0.012 0.000 1.330 85 F CB -0.579 38.386 39.000 -0.059 0.000 1.067 85 F HN 0.083 nan 8.300 nan 0.000 0.565 86 A N 0.357 123.326 122.820 0.249 0.000 1.883 86 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 86 A C 2.379 180.016 177.584 0.088 0.000 1.186 86 A CA 2.589 54.760 52.037 0.224 0.000 0.624 86 A CB -1.276 17.827 19.000 0.172 0.000 0.822 86 A HN 0.392 nan 8.150 nan 0.000 0.444 87 T N -2.489 112.105 114.554 0.066 0.000 2.904 87 T HA -0.026 4.322 4.350 -0.003 0.000 0.267 87 T C 1.638 176.387 174.700 0.080 0.000 1.059 87 T CA 1.271 63.398 62.100 0.046 0.000 1.137 87 T CB -0.263 68.621 68.868 0.026 0.000 0.879 87 T HN 0.086 nan 8.240 nan 0.000 0.467 88 L N 1.456 122.762 121.223 0.138 0.000 2.109 88 L HA 0.173 4.511 4.340 -0.003 0.000 0.207 88 L C 2.881 179.889 176.870 0.230 0.000 1.086 88 L CA 1.098 56.068 54.840 0.216 0.000 0.760 88 L CB -1.249 40.963 42.059 0.254 0.000 0.910 88 L HN 0.377 nan 8.230 nan 0.000 0.437 89 S N -0.692 115.093 115.700 0.142 0.000 2.348 89 S HA -0.217 4.251 4.470 -0.003 0.000 0.221 89 S C 1.913 176.522 174.600 0.015 0.000 1.033 89 S CA 1.546 59.820 58.200 0.123 0.000 1.010 89 S CB -0.129 63.122 63.200 0.085 0.000 0.891 89 S HN 0.507 nan 8.310 nan 0.000 0.442 90 E N 0.166 120.335 120.200 -0.052 0.000 2.085 90 E HA -0.192 4.156 4.350 -0.003 0.000 0.194 90 E C 2.107 178.631 176.600 -0.127 0.000 0.994 90 E CA 1.458 57.781 56.400 -0.130 0.000 0.801 90 E CB -0.296 29.366 29.700 -0.064 0.000 0.743 90 E HN 0.482 nan 8.360 nan 0.000 0.453 91 L N 0.228 121.434 121.223 -0.028 0.000 2.056 91 L HA -0.171 4.167 4.340 -0.003 0.000 0.207 91 L C 1.997 178.794 176.870 -0.121 0.000 1.078 91 L CA 1.922 56.725 54.840 -0.061 0.000 0.749 91 L CB -0.293 41.759 42.059 -0.011 0.000 0.901 91 L HN 0.068 nan 8.230 nan 0.000 0.433 92 H N -1.817 117.224 119.070 -0.048 0.000 2.421 92 H HA -0.164 4.390 4.556 -0.003 0.000 0.298 92 H C 2.334 177.585 175.328 -0.129 0.000 1.087 92 H CA 1.710 57.773 56.048 0.025 0.000 1.330 92 H CB -0.503 29.452 29.762 0.322 0.000 1.388 92 H HN 0.579 nan 8.280 nan 0.000 0.526 93 C N 0.394 119.476 119.300 -0.363 0.000 2.675 93 C HA -0.093 4.365 4.460 -0.003 0.000 0.285 93 C C 2.249 176.982 174.990 -0.427 0.000 1.282 93 C CA 1.087 59.633 59.018 -0.787 0.000 1.708 93 C CB -0.484 26.374 27.740 -1.470 0.000 2.134 93 C HN 0.552 nan 8.230 nan 0.000 0.494 94 D N 0.490 120.671 120.400 -0.365 0.000 2.149 94 D HA -0.054 4.584 4.640 -0.003 0.000 0.201 94 D C 2.166 178.259 176.300 -0.346 0.000 0.972 94 D CA 1.102 54.951 54.000 -0.251 0.000 0.835 94 D CB -0.337 40.379 40.800 -0.141 0.000 0.966 94 D HN 0.486 nan 8.370 nan 0.000 0.476 95 K N 0.063 120.239 120.400 -0.373 0.000 2.168 95 K HA 0.209 4.527 4.320 -0.003 0.000 0.201 95 K C 2.155 178.396 176.600 -0.598 0.000 1.049 95 K CA 0.244 56.297 56.287 -0.391 0.000 0.974 95 K CB 0.017 32.387 32.500 -0.216 0.000 0.792 95 K HN 0.199 nan 8.250 nan 0.000 0.463 96 L N 0.173 121.079 121.223 -0.528 0.000 2.556 96 L HA 0.164 4.502 4.340 -0.003 0.000 0.226 96 L C -0.382 176.367 176.870 -0.202 0.000 1.089 96 L CA -0.096 54.533 54.840 -0.352 0.000 0.864 96 L CB -0.339 41.529 42.059 -0.317 0.000 1.067 96 L HN 0.296 nan 8.230 nan 0.000 0.477 97 H N -0.599 118.463 119.070 -0.013 0.000 2.692 97 H HA -0.107 4.448 4.556 -0.003 0.000 0.316 97 H C -0.284 175.114 175.328 0.118 0.000 1.176 97 H CA 0.086 56.167 56.048 0.055 0.000 1.142 97 H CB -2.104 27.701 29.762 0.072 0.000 1.475 97 H HN 0.073 nan 8.280 nan 0.000 0.423 98 V N 1.511 121.468 119.914 0.071 0.000 2.383 98 V HA 0.039 4.157 4.120 -0.003 0.000 0.275 98 V C 1.012 177.046 176.094 -0.100 0.000 1.036 98 V CA -0.535 61.647 62.300 -0.196 0.000 0.889 98 V CB 1.882 33.420 31.823 -0.474 0.000 0.985 98 V HN 0.317 nan 8.190 nan 0.000 0.459 99 D N 7.591 127.938 120.400 -0.088 0.000 2.434 99 D HA 0.069 4.707 4.640 -0.003 0.000 0.252 99 D C -1.534 174.466 176.300 -0.500 0.000 1.185 99 D CA -1.555 52.338 54.000 -0.178 0.000 0.886 99 D CB 1.849 42.605 40.800 -0.074 0.000 1.148 99 D HN 0.246 nan 8.370 nan 0.000 0.483 100 P HA -0.104 nan 4.420 nan 0.000 0.223 100 P C 0.977 177.951 177.300 -0.544 0.000 1.144 100 P CA 0.509 63.067 63.100 -0.903 0.000 0.783 100 P CB 0.369 31.703 31.700 -0.610 0.000 0.771 101 E N 0.097 120.093 120.200 -0.341 0.000 2.130 101 E HA -0.193 4.155 4.350 -0.003 0.000 0.196 101 E C 1.543 178.010 176.600 -0.222 0.000 0.998 101 E CA 1.149 57.424 56.400 -0.209 0.000 0.806 101 E CB -1.067 28.545 29.700 -0.147 0.000 0.738 101 E HN 0.413 nan 8.360 nan 0.000 0.459 102 N N -0.280 118.237 118.700 -0.305 0.000 2.272 102 N HA -0.139 4.600 4.740 -0.003 0.000 0.185 102 N C 1.409 176.843 175.510 -0.127 0.000 1.014 102 N CA 0.777 53.691 53.050 -0.227 0.000 0.870 102 N CB -0.208 38.137 38.487 -0.238 0.000 0.975 102 N HN 0.096 nan 8.380 nan 0.000 0.433 103 F N 0.891 120.785 119.950 -0.094 0.000 2.234 103 F HA 0.018 4.544 4.527 -0.002 0.000 0.299 103 F C 2.161 177.917 175.800 -0.075 0.000 1.087 103 F CA 0.669 58.614 58.000 -0.092 0.000 1.340 103 F CB -0.442 38.481 39.000 -0.129 0.000 1.031 103 F HN -0.033 nan 8.300 nan 0.000 0.500 104 R N 0.083 120.623 120.500 0.067 0.000 2.090 104 R HA -0.059 4.279 4.340 -0.003 0.000 0.228 104 R C 2.171 178.459 176.300 -0.021 0.000 1.110 104 R CA 0.968 57.080 56.100 0.019 0.000 0.973 104 R CB -0.499 29.790 30.300 -0.019 0.000 0.869 104 R HN 0.306 nan 8.270 nan 0.000 0.440 105 L N 0.256 121.425 121.223 -0.091 0.000 2.056 105 L HA -0.175 4.163 4.340 -0.003 0.000 0.207 105 L C 2.314 179.164 176.870 -0.034 0.000 1.078 105 L CA 0.617 55.342 54.840 -0.193 0.000 0.749 105 L CB -0.434 41.355 42.059 -0.451 0.000 0.901 105 L HN 0.186 nan 8.230 nan 0.000 0.433 106 L N 0.433 121.678 121.223 0.037 0.000 2.056 106 L HA -0.033 4.305 4.340 -0.003 0.000 0.207 106 L C 2.360 179.259 176.870 0.049 0.000 1.078 106 L CA 2.068 56.956 54.840 0.079 0.000 0.749 106 L CB -1.205 40.924 42.059 0.118 0.000 0.901 106 L HN 0.124 nan 8.230 nan 0.000 0.433 107 G N -0.701 108.130 108.800 0.052 0.000 2.442 107 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.219 107 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.219 107 G C 1.445 176.382 174.900 0.061 0.000 1.141 107 G CA 0.859 45.991 45.100 0.053 0.000 0.763 107 G HN 0.449 nan 8.290 nan 0.000 0.554 108 N N 0.113 118.852 118.700 0.065 0.000 2.216 108 N HA -0.055 4.683 4.740 -0.003 0.000 0.183 108 N C 2.310 177.873 175.510 0.088 0.000 1.017 108 N CA 0.745 53.845 53.050 0.083 0.000 0.861 108 N CB -0.379 38.156 38.487 0.080 0.000 0.986 108 N HN 0.176 nan 8.380 nan 0.000 0.428 109 V N 1.339 121.312 119.914 0.099 0.000 2.358 109 V HA -0.159 3.959 4.120 -0.003 0.000 0.246 109 V C 2.310 178.419 176.094 0.024 0.000 1.047 109 V CA 0.990 63.345 62.300 0.093 0.000 1.035 109 V CB -0.477 31.424 31.823 0.131 0.000 0.658 109 V HN 0.222 nan 8.190 nan 0.000 0.452 110 L N -0.016 121.205 121.223 -0.003 0.000 2.083 110 L HA -0.103 4.235 4.340 -0.003 0.000 0.209 110 L C 2.320 179.144 176.870 -0.077 0.000 1.083 110 L CA 1.879 56.678 54.840 -0.067 0.000 0.752 110 L CB -0.539 41.432 42.059 -0.146 0.000 0.899 110 L HN 0.115 nan 8.230 nan 0.000 0.433 111 V N -0.865 119.041 119.914 -0.012 0.000 2.332 111 V HA -0.357 3.761 4.120 -0.003 0.000 0.248 111 V C 2.656 178.695 176.094 -0.091 0.000 1.055 111 V CA 1.934 64.236 62.300 0.003 0.000 1.038 111 V CB -0.940 30.981 31.823 0.163 0.000 0.651 111 V HN 0.680 nan 8.190 nan 0.000 0.450 112 C N -0.751 118.537 119.300 -0.019 0.000 2.413 112 C HA -0.112 4.346 4.460 -0.003 0.000 0.277 112 C C 2.756 177.714 174.990 -0.053 0.000 1.265 112 C CA 0.842 59.846 59.018 -0.023 0.000 1.752 112 C CB -0.882 26.863 27.740 0.008 0.000 1.998 112 C HN 0.445 nan 8.230 nan 0.000 0.489 113 V N 0.773 120.649 119.914 -0.064 0.000 2.427 113 V HA -0.185 3.934 4.120 -0.003 0.000 0.248 113 V C 2.332 178.370 176.094 -0.092 0.000 1.051 113 V CA 1.672 63.954 62.300 -0.030 0.000 1.048 113 V CB -0.540 31.235 31.823 -0.081 0.000 0.666 113 V HN 0.557 nan 8.190 nan 0.000 0.456 114 L N 0.075 121.146 121.223 -0.253 0.000 2.042 114 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 114 L C 2.683 179.295 176.870 -0.431 0.000 1.076 114 L CA 1.685 56.322 54.840 -0.338 0.000 0.749 114 L CB -0.743 40.941 42.059 -0.625 0.000 0.893 114 L HN 0.371 nan 8.230 nan 0.000 0.432 115 A N -1.398 121.053 122.820 -0.614 0.000 1.930 115 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 115 A C 2.242 179.826 177.584 0.000 0.000 1.175 115 A CA 1.329 53.145 52.037 -0.368 0.000 0.627 115 A CB -0.866 18.057 19.000 -0.129 0.000 0.815 115 A HN 0.500 nan 8.150 nan 0.000 0.443 116 H N -1.413 117.619 119.070 -0.064 0.000 2.353 116 H HA -0.159 4.395 4.556 -0.002 0.000 0.300 116 H C 1.945 177.254 175.328 -0.032 0.000 1.090 116 H CA 1.867 57.907 56.048 -0.014 0.000 1.327 116 H CB -0.123 29.648 29.762 0.014 0.000 1.383 116 H HN 0.693 nan 8.280 nan 0.000 0.508 117 H N -1.361 117.560 119.070 -0.249 0.000 2.403 117 H HA -0.080 4.474 4.556 -0.003 0.000 0.298 117 H C 1.456 176.508 175.328 -0.461 0.000 1.059 117 H CA 1.062 56.843 56.048 -0.445 0.000 1.363 117 H CB 0.154 29.570 29.762 -0.577 0.000 1.410 117 H HN 0.337 nan 8.280 nan 0.000 0.528 118 F N 0.111 120.058 119.950 -0.005 0.000 2.746 118 F HA 0.171 4.697 4.527 -0.003 0.000 0.297 118 F C 1.881 177.707 175.800 0.043 0.000 1.113 118 F CA 0.522 58.536 58.000 0.024 0.000 1.367 118 F CB 0.251 39.295 39.000 0.073 0.000 1.111 118 F HN 0.215 nan 8.300 nan 0.000 0.590 119 G N 1.848 110.746 108.800 0.163 0.000 2.634 119 G HA2 -0.460 3.498 3.960 -0.003 0.000 0.309 119 G HA3 -0.460 3.498 3.960 -0.003 0.000 0.309 119 G C 1.435 176.450 174.900 0.192 0.000 1.265 119 G CA 0.723 45.902 45.100 0.131 0.000 0.998 119 G HN 0.289 nan 8.290 nan 0.000 0.551 120 K N 1.647 122.129 120.400 0.137 0.000 2.360 120 K HA -0.084 4.234 4.320 -0.003 0.000 0.201 120 K C 2.002 178.690 176.600 0.147 0.000 1.046 120 K CA 2.379 58.742 56.287 0.126 0.000 0.940 120 K CB -0.453 32.096 32.500 0.083 0.000 0.748 120 K HN 0.759 nan 8.250 nan 0.000 0.465 121 E N -0.147 120.167 120.200 0.191 0.000 2.204 121 E HA -0.092 4.256 4.350 -0.003 0.000 0.194 121 E C -0.274 176.437 176.600 0.185 0.000 0.989 121 E CA 0.131 56.636 56.400 0.175 0.000 0.824 121 E CB -0.075 29.752 29.700 0.211 0.000 0.756 121 E HN 0.291 nan 8.360 nan 0.000 0.477 122 F N 2.587 122.590 119.950 0.087 0.000 2.661 122 F HA 0.064 4.589 4.527 -0.003 0.000 0.356 122 F C 0.128 175.968 175.800 0.066 0.000 1.244 122 F CA -0.209 57.831 58.000 0.066 0.000 1.290 122 F CB -0.472 38.590 39.000 0.103 0.000 1.677 122 F HN -0.172 nan 8.300 nan 0.000 0.649 123 T N 1.802 116.290 114.554 -0.109 0.000 2.766 123 T HA 0.192 4.540 4.350 -0.003 0.000 0.295 123 T C -1.506 173.092 174.700 -0.171 0.000 1.024 123 T CA -1.478 60.569 62.100 -0.087 0.000 1.018 123 T CB 0.891 69.730 68.868 -0.047 0.000 1.002 123 T HN 0.133 nan 8.240 nan 0.000 0.532 124 P HA -0.072 nan 4.420 nan 0.000 0.216 124 P C -1.455 175.786 177.300 -0.099 0.000 1.157 124 P CA 1.438 64.494 63.100 -0.073 0.000 0.880 124 P CB -1.185 30.500 31.700 -0.025 0.000 0.791 125 P HA -0.080 nan 4.420 nan 0.000 0.216 125 P C 1.620 178.856 177.300 -0.108 0.000 1.153 125 P CA 0.963 64.017 63.100 -0.076 0.000 0.844 125 P CB -0.447 31.222 31.700 -0.052 0.000 0.787 126 V N 0.028 119.841 119.914 -0.168 0.000 2.407 126 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 126 V C 2.734 178.679 176.094 -0.248 0.000 1.055 126 V CA 1.854 64.042 62.300 -0.187 0.000 1.049 126 V CB -1.147 30.532 31.823 -0.240 0.000 0.662 126 V HN 0.199 nan 8.190 nan 0.000 0.455 127 Q N 0.096 119.621 119.800 -0.458 0.000 2.016 127 Q HA -0.198 4.141 4.340 -0.003 0.000 0.200 127 Q C 2.314 178.306 176.000 -0.013 0.000 0.978 127 Q CA 1.959 57.570 55.803 -0.320 0.000 0.833 127 Q CB -0.323 28.282 28.738 -0.221 0.000 0.895 127 Q HN 0.586 nan 8.270 nan 0.000 0.427 128 A N 1.019 123.816 122.820 -0.038 0.000 1.917 128 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 128 A C 2.311 179.896 177.584 0.002 0.000 1.182 128 A CA 2.078 54.114 52.037 -0.001 0.000 0.633 128 A CB -1.159 17.831 19.000 -0.017 0.000 0.819 128 A HN 0.606 nan 8.150 nan 0.000 0.448 129 A N -1.757 121.043 122.820 -0.032 0.000 1.902 129 A HA -0.088 4.231 4.320 -0.003 0.000 0.217 129 A C 2.103 179.617 177.584 -0.117 0.000 1.181 129 A CA 1.614 53.598 52.037 -0.089 0.000 0.623 129 A CB -0.801 18.111 19.000 -0.146 0.000 0.818 129 A HN 0.578 nan 8.150 nan 0.000 0.443 130 Y N 0.343 120.670 120.300 0.046 0.000 2.224 130 Y HA -0.202 4.346 4.550 -0.003 0.000 0.289 130 Y C 2.844 178.820 175.900 0.127 0.000 1.146 130 Y CA 1.741 59.921 58.100 0.134 0.000 1.182 130 Y CB -0.081 38.541 38.460 0.269 0.000 0.983 130 Y HN 0.338 nan 8.280 nan 0.000 0.524 131 Q N 0.373 120.303 119.800 0.216 0.000 2.084 131 Q HA -0.190 4.149 4.340 -0.003 0.000 0.202 131 Q C 2.064 178.118 176.000 0.091 0.000 0.978 131 Q CA 1.384 57.278 55.803 0.152 0.000 0.844 131 Q CB -0.339 28.464 28.738 0.109 0.000 0.898 131 Q HN 0.492 nan 8.270 nan 0.000 0.426 132 K N 0.072 120.501 120.400 0.048 0.000 2.097 132 K HA -0.077 4.241 4.320 -0.003 0.000 0.206 132 K C 2.202 178.804 176.600 0.003 0.000 1.049 132 K CA 1.031 57.328 56.287 0.017 0.000 0.933 132 K CB -0.008 32.492 32.500 0.000 0.000 0.717 132 K HN -0.019 nan 8.250 nan 0.000 0.442 133 V N 1.214 121.124 119.914 -0.007 0.000 2.307 133 V HA -0.209 3.909 4.120 -0.003 0.000 0.245 133 V C 2.315 178.442 176.094 0.055 0.000 1.045 133 V CA 1.884 64.169 62.300 -0.025 0.000 1.024 133 V CB -0.330 31.445 31.823 -0.081 0.000 0.651 133 V HN 0.266 nan 8.190 nan 0.000 0.449 134 V N -1.070 118.942 119.914 0.164 0.000 2.667 134 V HA -0.006 4.112 4.120 -0.003 0.000 0.252 134 V C 2.374 178.517 176.094 0.082 0.000 1.065 134 V CA 1.672 64.087 62.300 0.192 0.000 1.083 134 V CB -0.945 31.013 31.823 0.225 0.000 0.692 134 V HN 0.355 nan 8.190 nan 0.000 0.468 135 A N 1.481 124.335 122.820 0.056 0.000 1.898 135 A HA 0.105 4.423 4.320 -0.003 0.000 0.216 135 A C 2.399 179.977 177.584 -0.009 0.000 1.181 135 A CA 1.800 53.852 52.037 0.025 0.000 0.620 135 A CB -1.505 17.510 19.000 0.025 0.000 0.819 135 A HN 0.693 nan 8.150 nan 0.000 0.442 136 G N -0.519 108.268 108.800 -0.022 0.000 2.418 136 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.217 136 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.217 136 G C 1.496 176.336 174.900 -0.100 0.000 1.158 136 G CA 1.283 46.351 45.100 -0.052 0.000 0.771 136 G HN 0.315 nan 8.290 nan 0.000 0.545 137 V N 1.406 121.241 119.914 -0.131 0.000 2.358 137 V HA -0.095 4.023 4.120 -0.003 0.000 0.246 137 V C 3.294 179.182 176.094 -0.343 0.000 1.047 137 V CA 1.929 64.046 62.300 -0.305 0.000 1.035 137 V CB -0.706 30.929 31.823 -0.313 0.000 0.658 137 V HN 0.475 nan 8.190 nan 0.000 0.452 138 A N 0.264 122.981 122.820 -0.170 0.000 1.930 138 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 138 A C 2.069 179.613 177.584 -0.066 0.000 1.175 138 A CA 1.890 53.862 52.037 -0.109 0.000 0.627 138 A CB -0.586 18.440 19.000 0.043 0.000 0.815 138 A HN 0.576 nan 8.150 nan 0.000 0.443 139 N N 0.426 119.094 118.700 -0.053 0.000 2.188 139 N HA -0.063 4.675 4.740 -0.003 0.000 0.184 139 N C 1.879 177.378 175.510 -0.017 0.000 1.018 139 N CA 1.456 54.496 53.050 -0.016 0.000 0.858 139 N CB -0.536 37.941 38.487 -0.018 0.000 0.989 139 N HN 0.455 nan 8.380 nan 0.000 0.426 140 A N 1.051 123.814 122.820 -0.095 0.000 1.902 140 A HA -0.027 4.291 4.320 -0.003 0.000 0.217 140 A C 2.319 179.950 177.584 0.078 0.000 1.181 140 A CA 0.840 52.829 52.037 -0.080 0.000 0.623 140 A CB -0.697 18.265 19.000 -0.063 0.000 0.818 140 A HN 0.223 nan 8.150 nan 0.000 0.443 141 L N -1.067 120.026 121.223 -0.218 0.000 2.275 141 L HA -0.115 4.224 4.340 -0.003 0.000 0.215 141 L C 2.741 179.653 176.870 0.069 0.000 1.119 141 L CA 0.791 55.426 54.840 -0.342 0.000 0.790 141 L CB -0.206 41.120 42.059 -1.223 0.000 0.919 141 L HN 0.455 nan 8.230 nan 0.000 0.443 142 A N -0.800 122.121 122.820 0.168 0.000 2.178 142 A HA -0.129 4.190 4.320 -0.003 0.000 0.211 142 A C 1.898 179.659 177.584 0.294 0.000 1.157 142 A CA 0.660 52.822 52.037 0.207 0.000 0.780 142 A CB -0.736 18.293 19.000 0.048 0.000 0.828 142 A HN 0.682 nan 8.150 nan 0.000 0.476 143 H N -1.231 117.928 119.070 0.148 0.000 2.421 143 H HA 0.082 4.636 4.556 -0.003 0.000 0.298 143 H C 1.074 176.506 175.328 0.172 0.000 1.087 143 H CA 1.481 57.608 56.048 0.131 0.000 1.330 143 H CB 0.083 29.893 29.762 0.081 0.000 1.388 143 H HN 0.108 nan 8.280 nan 0.000 0.526 144 K N 0.775 121.046 120.400 -0.215 0.000 2.437 144 K HA 0.043 4.361 4.320 -0.003 0.000 0.198 144 K C -0.777 175.807 176.600 -0.026 0.000 1.024 144 K CA -0.193 55.982 56.287 -0.186 0.000 1.148 144 K CB -0.157 32.169 32.500 -0.290 0.000 0.860 144 K HN 0.343 nan 8.250 nan 0.000 0.515 145 Y N 1.696 121.960 120.300 -0.060 0.000 2.425 145 Y HA 0.029 4.577 4.550 -0.003 0.000 0.331 145 Y C 1.111 176.984 175.900 -0.044 0.000 1.157 145 Y CA 0.082 58.123 58.100 -0.097 0.000 1.372 145 Y CB 0.427 38.871 38.460 -0.026 0.000 1.253 145 Y HN 0.291 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.126 119.070 0.093 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.086 56.048 0.063 0.000 1.023 146 H CB 0.000 29.774 29.762 0.020 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496