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 1yie_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPATQR 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 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 H N 2.205 121.255 119.070 -0.033 0.000 2.923 2 H HA 0.263 4.817 4.556 -0.003 0.000 0.251 2 H C -1.088 174.217 175.328 -0.039 0.000 1.741 2 H CA -0.354 55.675 56.048 -0.032 0.000 1.387 2 H CB 0.563 30.311 29.762 -0.024 0.000 1.740 2 H HN 0.358 nan 8.280 nan 0.000 0.544 3 L N 4.780 125.886 121.223 -0.196 0.000 2.268 3 L HA 0.083 4.421 4.340 -0.003 0.000 0.289 3 L C 0.804 177.506 176.870 -0.279 0.000 1.064 3 L CA -0.089 54.631 54.840 -0.200 0.000 0.824 3 L CB 0.846 42.820 42.059 -0.142 0.000 1.202 3 L HN 0.506 nan 8.230 nan 0.000 0.433 4 T N 2.997 117.387 114.554 -0.272 0.000 2.828 4 T HA 0.342 4.690 4.350 -0.003 0.000 0.290 4 T C -1.645 172.966 174.700 -0.148 0.000 1.019 4 T CA -1.414 60.544 62.100 -0.237 0.000 1.031 4 T CB 1.147 69.904 68.868 -0.186 0.000 1.001 4 T HN 0.451 nan 8.240 nan 0.000 0.531 5 P HA -0.209 nan 4.420 nan 0.000 0.217 5 P C 1.643 178.899 177.300 -0.074 0.000 1.158 5 P CA 1.526 64.576 63.100 -0.084 0.000 0.887 5 P CB 0.018 31.680 31.700 -0.063 0.000 0.792 6 E N 0.210 120.370 120.200 -0.068 0.000 2.106 6 E HA -0.189 4.159 4.350 -0.003 0.000 0.192 6 E C 1.802 178.364 176.600 -0.064 0.000 0.984 6 E CA 1.297 57.664 56.400 -0.055 0.000 0.806 6 E CB -1.100 28.574 29.700 -0.043 0.000 0.750 6 E HN 0.413 nan 8.360 nan 0.000 0.458 7 E N 1.244 121.395 120.200 -0.082 0.000 2.072 7 E HA -0.128 4.221 4.350 -0.003 0.000 0.191 7 E C 2.129 178.659 176.600 -0.115 0.000 0.985 7 E CA 0.945 57.289 56.400 -0.095 0.000 0.801 7 E CB -0.084 29.553 29.700 -0.106 0.000 0.750 7 E HN 0.127 nan 8.360 nan 0.000 0.452 8 K N 0.846 121.176 120.400 -0.117 0.000 2.020 8 K HA -0.206 4.112 4.320 -0.003 0.000 0.212 8 K C 2.401 178.946 176.600 -0.093 0.000 1.050 8 K CA 1.718 57.933 56.287 -0.120 0.000 0.929 8 K CB -0.289 32.146 32.500 -0.108 0.000 0.714 8 K HN -0.018 nan 8.250 nan 0.000 0.443 9 S N -0.124 115.536 115.700 -0.066 0.000 2.359 9 S HA -0.198 4.270 4.470 -0.003 0.000 0.224 9 S C 1.997 176.583 174.600 -0.023 0.000 1.035 9 S CA 1.487 59.664 58.200 -0.039 0.000 1.018 9 S CB -0.502 62.679 63.200 -0.030 0.000 0.876 9 S HN 0.408 nan 8.310 nan 0.000 0.448 10 A N 1.269 124.070 122.820 -0.032 0.000 1.859 10 A HA -0.101 4.217 4.320 -0.003 0.000 0.218 10 A C 2.438 180.037 177.584 0.025 0.000 1.209 10 A CA 2.341 54.371 52.037 -0.011 0.000 0.639 10 A CB -1.535 17.447 19.000 -0.029 0.000 0.835 10 A HN 0.528 nan 8.150 nan 0.000 0.450 11 V N -0.342 119.535 119.914 -0.063 0.000 2.282 11 V HA -0.295 3.823 4.120 -0.003 0.000 0.249 11 V C 2.768 178.894 176.094 0.052 0.000 1.057 11 V CA 2.689 64.890 62.300 -0.165 0.000 1.032 11 V CB -1.365 30.189 31.823 -0.449 0.000 0.645 11 V HN 0.671 nan 8.190 nan 0.000 0.447 12 T N -0.055 114.509 114.554 0.018 0.000 2.777 12 T HA -0.083 4.265 4.350 -0.003 0.000 0.266 12 T C 2.065 176.846 174.700 0.135 0.000 1.040 12 T CA 1.401 63.551 62.100 0.083 0.000 1.141 12 T CB -0.440 68.437 68.868 0.015 0.000 0.868 12 T HN 0.579 nan 8.240 nan 0.000 0.444 13 A N 1.417 124.289 122.820 0.087 0.000 1.873 13 A HA -0.093 4.226 4.320 -0.003 0.000 0.218 13 A C 2.265 179.903 177.584 0.089 0.000 1.193 13 A CA 1.639 53.720 52.037 0.074 0.000 0.629 13 A CB -0.986 18.038 19.000 0.040 0.000 0.826 13 A HN 0.424 nan 8.150 nan 0.000 0.447 14 L N -1.471 119.808 121.223 0.093 0.000 2.093 14 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 14 L C 2.303 179.243 176.870 0.116 0.000 1.085 14 L CA 1.619 56.450 54.840 -0.014 0.000 0.755 14 L CB -0.391 41.607 42.059 -0.103 0.000 0.904 14 L HN 0.698 nan 8.230 nan 0.000 0.435 15 W N 0.306 121.682 121.300 0.126 0.000 2.421 15 W HA -0.125 4.533 4.660 -0.004 0.000 0.270 15 W C 1.805 178.401 176.519 0.128 0.000 1.233 15 W CA 1.056 58.505 57.345 0.173 0.000 1.226 15 W CB -0.216 29.374 29.460 0.217 0.000 1.121 15 W HN 0.387 nan 8.180 nan 0.000 0.579 16 G N 0.709 109.621 108.800 0.187 0.000 2.443 16 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.219 16 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.219 16 G C 1.530 176.453 174.900 0.039 0.000 1.131 16 G CA 0.638 45.797 45.100 0.099 0.000 0.775 16 G HN 0.253 nan 8.290 nan 0.000 0.547 17 K N -0.099 120.346 120.400 0.074 0.000 2.400 17 K HA 0.183 4.501 4.320 -0.003 0.000 0.194 17 K C 0.390 177.059 176.600 0.117 0.000 1.033 17 K CA -0.246 56.133 56.287 0.154 0.000 1.021 17 K CB 0.625 33.343 32.500 0.362 0.000 0.808 17 K HN 0.141 nan 8.250 nan 0.000 0.505 18 V N 3.108 122.990 119.914 -0.052 0.000 2.715 18 V HA -0.034 4.084 4.120 -0.003 0.000 0.299 18 V C 0.314 176.235 176.094 -0.289 0.000 1.054 18 V CA -0.478 61.664 62.300 -0.264 0.000 1.077 18 V CB 0.715 32.089 31.823 -0.749 0.000 0.972 18 V HN 0.238 nan 8.190 nan 0.000 0.484 19 N N 3.939 122.499 118.700 -0.233 0.000 2.678 19 N HA 0.114 4.852 4.740 -0.003 0.000 0.231 19 N C 0.766 176.162 175.510 -0.190 0.000 1.038 19 N CA -0.077 52.876 53.050 -0.161 0.000 0.932 19 N CB 1.389 39.819 38.487 -0.094 0.000 1.176 19 N HN 0.533 nan 8.380 nan 0.000 0.511 20 V N 1.048 120.852 119.914 -0.182 0.000 2.392 20 V HA -0.205 3.913 4.120 -0.003 0.000 0.249 20 V C 1.320 177.381 176.094 -0.056 0.000 1.059 20 V CA 1.768 63.999 62.300 -0.116 0.000 1.051 20 V CB -0.327 31.496 31.823 0.001 0.000 0.658 20 V HN 0.410 nan 8.190 nan 0.000 0.455 21 D N 0.330 120.704 120.400 -0.042 0.000 2.106 21 D HA -0.232 4.406 4.640 -0.003 0.000 0.191 21 D C 2.098 178.379 176.300 -0.031 0.000 0.997 21 D CA 2.190 56.177 54.000 -0.023 0.000 0.834 21 D CB -0.198 40.591 40.800 -0.019 0.000 0.956 21 D HN 0.719 nan 8.370 nan 0.000 0.448 22 E N 0.261 120.433 120.200 -0.047 0.000 2.007 22 E HA -0.126 4.222 4.350 -0.003 0.000 0.194 22 E C 2.358 178.914 176.600 -0.074 0.000 0.999 22 E CA 0.696 57.073 56.400 -0.038 0.000 0.811 22 E CB 0.093 29.784 29.700 -0.015 0.000 0.762 22 E HN -0.040 nan 8.360 nan 0.000 0.450 23 V N 0.500 120.306 119.914 -0.181 0.000 2.392 23 V HA -0.225 3.893 4.120 -0.003 0.000 0.249 23 V C 2.253 178.272 176.094 -0.125 0.000 1.059 23 V CA 1.970 64.110 62.300 -0.267 0.000 1.051 23 V CB -0.853 30.722 31.823 -0.413 0.000 0.658 23 V HN 0.486 nan 8.190 nan 0.000 0.455 24 G N -0.211 108.548 108.800 -0.069 0.000 2.418 24 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.217 24 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.217 24 G C 1.610 176.508 174.900 -0.002 0.000 1.158 24 G CA 0.900 45.992 45.100 -0.013 0.000 0.771 24 G HN 0.579 nan 8.290 nan 0.000 0.545 25 G N 0.267 109.062 108.800 -0.009 0.000 2.404 25 G HA2 -0.118 3.841 3.960 -0.003 0.000 0.215 25 G HA3 -0.118 3.841 3.960 -0.003 0.000 0.215 25 G C 1.580 176.483 174.900 0.004 0.000 1.174 25 G CA 1.000 46.102 45.100 0.003 0.000 0.780 25 G HN 0.413 nan 8.290 nan 0.000 0.537 26 E N 0.590 120.789 120.200 -0.001 0.000 2.023 26 E HA -0.180 4.168 4.350 -0.003 0.000 0.196 26 E C 3.018 179.619 176.600 0.002 0.000 1.003 26 E CA 1.161 57.568 56.400 0.011 0.000 0.809 26 E CB -0.323 29.394 29.700 0.029 0.000 0.755 26 E HN 0.321 nan 8.360 nan 0.000 0.449 27 A N 1.217 124.027 122.820 -0.015 0.000 1.873 27 A HA -0.214 4.105 4.320 -0.003 0.000 0.218 27 A C 2.228 179.826 177.584 0.024 0.000 1.193 27 A CA 1.611 53.644 52.037 -0.008 0.000 0.629 27 A CB -0.763 18.214 19.000 -0.038 0.000 0.826 27 A HN 0.264 nan 8.150 nan 0.000 0.447 28 L N -0.298 120.944 121.223 0.031 0.000 2.093 28 L HA 0.054 4.392 4.340 -0.003 0.000 0.208 28 L C 2.420 179.301 176.870 0.018 0.000 1.085 28 L CA 1.999 56.863 54.840 0.040 0.000 0.755 28 L CB -0.796 41.300 42.059 0.063 0.000 0.904 28 L HN 0.330 nan 8.230 nan 0.000 0.435 29 G N -0.640 108.170 108.800 0.016 0.000 2.453 29 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.215 29 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.215 29 G C 1.687 176.597 174.900 0.017 0.000 1.201 29 G CA 0.712 45.820 45.100 0.012 0.000 0.784 29 G HN 0.356 nan 8.290 nan 0.000 0.545 30 R N -0.318 120.192 120.500 0.016 0.000 2.159 30 R HA -0.007 4.331 4.340 -0.003 0.000 0.237 30 R C 2.527 178.852 176.300 0.043 0.000 1.131 30 R CA 1.045 57.150 56.100 0.007 0.000 0.982 30 R CB -0.466 29.832 30.300 -0.004 0.000 0.868 30 R HN 0.415 nan 8.270 nan 0.000 0.453 31 L N 0.954 122.233 121.223 0.093 0.000 2.056 31 L HA -0.116 4.222 4.340 -0.003 0.000 0.207 31 L C 1.949 178.927 176.870 0.181 0.000 1.078 31 L CA 1.523 56.480 54.840 0.196 0.000 0.749 31 L CB -0.130 42.041 42.059 0.186 0.000 0.901 31 L HN 0.092 nan 8.230 nan 0.000 0.433 32 L N -1.602 119.682 121.223 0.102 0.000 2.291 32 L HA -0.117 4.221 4.340 -0.003 0.000 0.214 32 L C 2.189 179.098 176.870 0.064 0.000 1.120 32 L CA 0.321 55.221 54.840 0.099 0.000 0.799 32 L CB -0.405 41.683 42.059 0.049 0.000 0.925 32 L HN 0.158 nan 8.230 nan 0.000 0.446 33 V N -1.134 118.793 119.914 0.021 0.000 2.374 33 V HA -0.116 4.002 4.120 -0.003 0.000 0.241 33 V C 2.258 178.295 176.094 -0.094 0.000 1.034 33 V CA 0.946 63.230 62.300 -0.025 0.000 1.037 33 V CB 0.464 32.267 31.823 -0.033 0.000 0.682 33 V HN 0.129 nan 8.190 nan 0.000 0.463 34 V N -1.214 118.593 119.914 -0.179 0.000 2.548 34 V HA -0.118 4.000 4.120 -0.003 0.000 0.249 34 V C 0.639 176.328 176.094 -0.674 0.000 1.055 34 V CA 1.348 63.362 62.300 -0.475 0.000 1.065 34 V CB -0.671 30.767 31.823 -0.640 0.000 0.681 34 V HN 0.622 nan 8.190 nan 0.000 0.462 35 Y N -0.865 119.457 120.300 0.036 0.000 2.662 35 Y HA 0.413 4.961 4.550 -0.004 0.000 0.358 35 Y C -1.994 173.941 175.900 0.059 0.000 1.041 35 Y CA -2.754 55.373 58.100 0.045 0.000 1.184 35 Y CB 0.630 39.124 38.460 0.057 0.000 1.114 35 Y HN 0.119 nan 8.280 nan 0.000 0.650 36 P HA -0.207 nan 4.420 nan 0.000 0.221 36 P C 1.499 178.859 177.300 0.100 0.000 1.145 36 P CA 1.679 64.835 63.100 0.093 0.000 0.795 36 P CB 0.365 32.091 31.700 0.043 0.000 0.775 37 A N -0.015 122.872 122.820 0.111 0.000 2.019 37 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 37 A C 2.183 179.803 177.584 0.060 0.000 1.164 37 A CA 2.306 54.379 52.037 0.060 0.000 0.644 37 A CB -1.930 17.109 19.000 0.065 0.000 0.805 37 A HN 0.368 nan 8.150 nan 0.000 0.449 38 T N -2.228 112.442 114.554 0.195 0.000 3.007 38 T HA -0.158 4.190 4.350 -0.003 0.000 0.270 38 T C 1.581 176.497 174.700 0.361 0.000 1.107 38 T CA 1.381 63.702 62.100 0.369 0.000 1.118 38 T CB -0.460 68.662 68.868 0.423 0.000 0.889 38 T HN 0.641 nan 8.240 nan 0.000 0.506 39 Q N 1.102 121.030 119.800 0.213 0.000 2.437 39 Q HA -0.038 4.300 4.340 -0.003 0.000 0.210 39 Q C 2.444 178.466 176.000 0.036 0.000 0.972 39 Q CA 0.873 56.804 55.803 0.214 0.000 0.903 39 Q CB -0.328 28.486 28.738 0.127 0.000 0.967 39 Q HN 0.763 nan 8.270 nan 0.000 0.486 40 R N -0.243 120.149 120.500 -0.180 0.000 2.193 40 R HA -0.099 4.239 4.340 -0.003 0.000 0.229 40 R C 1.106 177.106 176.300 -0.500 0.000 1.110 40 R CA 1.213 57.089 56.100 -0.375 0.000 0.988 40 R CB -0.392 29.601 30.300 -0.512 0.000 0.871 40 R HN 0.215 nan 8.270 nan 0.000 0.458 41 F N 0.110 119.875 119.950 -0.308 0.000 2.615 41 F HA 0.169 4.696 4.527 -0.001 0.000 0.297 41 F C 0.565 175.767 175.800 -0.998 0.000 1.124 41 F CA 0.277 57.860 58.000 -0.695 0.000 1.451 41 F CB 0.265 38.686 39.000 -0.965 0.000 1.103 41 F HN -0.104 nan 8.300 nan 0.000 0.569 42 F N 0.072 119.904 119.950 -0.196 0.000 2.881 42 F HA 0.188 4.713 4.527 -0.004 0.000 0.343 42 F C 1.412 177.039 175.800 -0.289 0.000 1.233 42 F CA -0.729 56.952 58.000 -0.530 0.000 1.262 42 F CB -0.663 37.767 39.000 -0.951 0.000 0.980 42 F HN 0.019 nan 8.300 nan 0.000 0.506 43 E N -0.414 119.750 120.200 -0.060 0.000 2.401 43 E HA -0.189 4.159 4.350 -0.003 0.000 0.199 43 E C 1.782 178.422 176.600 0.067 0.000 1.023 43 E CA 1.350 57.754 56.400 0.006 0.000 0.859 43 E CB -0.221 29.463 29.700 -0.027 0.000 0.780 43 E HN 0.441 nan 8.360 nan 0.000 0.523 44 S N 0.047 115.805 115.700 0.096 0.000 2.524 44 S HA 0.063 4.532 4.470 -0.003 0.000 0.216 44 S C 1.450 176.278 174.600 0.380 0.000 0.987 44 S CA -0.413 57.905 58.200 0.197 0.000 0.909 44 S CB -0.668 62.650 63.200 0.198 0.000 0.781 44 S HN 0.374 nan 8.310 nan 0.000 0.521 45 F N 2.555 122.568 119.950 0.105 0.000 2.771 45 F HA 0.234 4.759 4.527 -0.003 0.000 0.299 45 F C 2.021 177.854 175.800 0.054 0.000 1.177 45 F CA -0.057 57.992 58.000 0.081 0.000 1.450 45 F CB -0.333 38.718 39.000 0.084 0.000 1.114 45 F HN 0.584 nan 8.300 nan 0.000 0.587 46 G N 0.872 109.806 108.800 0.224 0.000 2.498 46 G HA2 -0.345 3.614 3.960 -0.003 0.000 0.251 46 G HA3 -0.345 3.614 3.960 -0.003 0.000 0.251 46 G C -0.724 174.244 174.900 0.113 0.000 1.170 46 G CA -0.177 45.000 45.100 0.128 0.000 0.944 46 G HN 0.254 nan 8.290 nan 0.000 0.567 47 D N 1.195 121.644 120.400 0.082 0.000 2.382 47 D HA 0.448 5.086 4.640 -0.003 0.000 0.259 47 D C 1.133 177.476 176.300 0.073 0.000 1.224 47 D CA 0.300 54.339 54.000 0.064 0.000 0.894 47 D CB 0.063 40.888 40.800 0.042 0.000 1.127 47 D HN 0.528 nan 8.370 nan 0.000 0.487 48 L N 2.986 124.250 121.223 0.069 0.000 3.366 48 L HA 0.108 4.446 4.340 -0.003 0.000 0.304 48 L C 1.771 178.668 176.870 0.044 0.000 1.292 48 L CA -0.220 54.660 54.840 0.068 0.000 1.012 48 L CB 0.189 42.304 42.059 0.093 0.000 1.414 48 L HN 0.367 nan 8.230 nan 0.000 0.603 49 S N -1.176 114.544 115.700 0.034 0.000 2.402 49 S HA -0.049 4.419 4.470 -0.003 0.000 0.229 49 S C 1.063 175.672 174.600 0.015 0.000 1.021 49 S CA 1.084 59.298 58.200 0.022 0.000 0.974 49 S CB -0.241 62.970 63.200 0.018 0.000 0.800 49 S HN 0.527 nan 8.310 nan 0.000 0.484 50 T N -2.564 111.998 114.554 0.014 0.000 2.865 50 T HA 0.589 4.937 4.350 -0.003 0.000 0.294 50 T C -2.747 171.956 174.700 0.005 0.000 1.119 50 T CA -1.706 60.397 62.100 0.006 0.000 1.007 50 T CB 1.364 70.233 68.868 0.003 0.000 1.225 50 T HN -0.182 nan 8.240 nan 0.000 0.515 51 P HA -0.043 nan 4.420 nan 0.000 0.216 51 P C 0.949 178.248 177.300 -0.002 0.000 1.150 51 P CA 1.152 64.249 63.100 -0.006 0.000 0.837 51 P CB 0.036 31.726 31.700 -0.015 0.000 0.786 52 D N -0.321 120.078 120.400 -0.001 0.000 2.097 52 D HA -0.109 4.529 4.640 -0.003 0.000 0.197 52 D C 2.018 178.321 176.300 0.005 0.000 0.984 52 D CA 1.436 55.436 54.000 -0.000 0.000 0.826 52 D CB -0.697 40.102 40.800 -0.002 0.000 0.973 52 D HN 0.079 nan 8.370 nan 0.000 0.460 53 A N 1.280 124.106 122.820 0.009 0.000 1.917 53 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 53 A C 2.591 180.189 177.584 0.023 0.000 1.182 53 A CA 1.497 53.544 52.037 0.017 0.000 0.633 53 A CB -0.814 18.200 19.000 0.022 0.000 0.819 53 A HN 0.142 nan 8.150 nan 0.000 0.448 54 V N -0.021 119.907 119.914 0.024 0.000 2.231 54 V HA -0.238 3.880 4.120 -0.003 0.000 0.240 54 V C 2.680 178.784 176.094 0.017 0.000 1.039 54 V CA 1.908 64.227 62.300 0.031 0.000 0.998 54 V CB -0.687 31.154 31.823 0.029 0.000 0.639 54 V HN 0.517 nan 8.190 nan 0.000 0.451 55 M N 0.758 120.363 119.600 0.008 0.000 2.144 55 M HA -0.110 4.368 4.480 -0.003 0.000 0.260 55 M C 2.074 178.373 176.300 -0.001 0.000 1.067 55 M CA 2.186 57.488 55.300 0.003 0.000 1.095 55 M CB -1.681 30.919 32.600 0.000 0.000 1.365 55 M HN 0.480 nan 8.290 nan 0.000 0.406 56 G N -0.059 108.740 108.800 -0.003 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 0.584 175.476 174.900 -0.014 0.000 1.166 56 G CA -0.263 44.832 45.100 -0.008 0.000 0.767 56 G HN 0.384 nan 8.290 nan 0.000 0.546 57 N N 1.611 120.303 118.700 -0.012 0.000 2.440 57 N HA 0.074 4.812 4.740 -0.003 0.000 0.265 57 N C -1.109 174.363 175.510 -0.062 0.000 1.239 57 N CA -1.571 51.463 53.050 -0.027 0.000 0.909 57 N CB 2.060 40.544 38.487 -0.005 0.000 1.066 57 N HN -0.008 nan 8.380 nan 0.000 0.474 58 P HA -0.088 nan 4.420 nan 0.000 0.223 58 P C 0.618 177.830 177.300 -0.147 0.000 1.151 58 P CA 1.180 64.230 63.100 -0.083 0.000 0.787 58 P CB 0.465 32.130 31.700 -0.058 0.000 0.788 59 K N -0.355 119.897 120.400 -0.247 0.000 2.167 59 K HA 0.015 4.333 4.320 -0.003 0.000 0.203 59 K C 2.032 178.253 176.600 -0.632 0.000 1.052 59 K CA 0.785 56.766 56.287 -0.509 0.000 0.956 59 K CB -0.414 31.646 32.500 -0.733 0.000 0.735 59 K HN 0.032 nan 8.250 nan 0.000 0.451 60 V N 2.271 121.957 119.914 -0.380 0.000 2.453 60 V HA -0.208 3.910 4.120 -0.003 0.000 0.247 60 V C 1.985 178.055 176.094 -0.039 0.000 1.048 60 V CA 1.614 63.839 62.300 -0.126 0.000 1.049 60 V CB -0.337 31.487 31.823 0.002 0.000 0.672 60 V HN 0.294 nan 8.190 nan 0.000 0.457 61 K N 0.729 121.092 120.400 -0.061 0.000 2.097 61 K HA -0.054 4.264 4.320 -0.003 0.000 0.205 61 K C 2.314 178.905 176.600 -0.015 0.000 1.050 61 K CA 1.396 57.668 56.287 -0.025 0.000 0.938 61 K CB -0.395 32.087 32.500 -0.029 0.000 0.718 61 K HN 0.445 nan 8.250 nan 0.000 0.442 62 A N 1.453 124.248 122.820 -0.041 0.000 1.877 62 A HA -0.227 4.092 4.320 -0.003 0.000 0.216 62 A C 2.023 179.626 177.584 0.033 0.000 1.186 62 A CA 1.787 53.814 52.037 -0.017 0.000 0.620 62 A CB -0.808 18.163 19.000 -0.048 0.000 0.822 62 A HN 0.349 nan 8.150 nan 0.000 0.443 63 H N -0.568 118.483 119.070 -0.030 0.000 2.357 63 H HA -0.001 4.553 4.556 -0.003 0.000 0.301 63 H C 2.220 177.610 175.328 0.104 0.000 1.082 63 H CA 1.772 57.878 56.048 0.096 0.000 1.342 63 H CB -0.487 29.426 29.762 0.252 0.000 1.389 63 H HN 0.387 nan 8.280 nan 0.000 0.511 64 G N 0.252 109.122 108.800 0.116 0.000 2.469 64 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.220 64 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.220 64 G C 1.702 176.619 174.900 0.030 0.000 1.136 64 G CA 0.941 46.082 45.100 0.067 0.000 0.759 64 G HN 0.379 nan 8.290 nan 0.000 0.562 65 K N 0.203 120.613 120.400 0.016 0.000 2.025 65 K HA -0.008 4.310 4.320 -0.003 0.000 0.207 65 K C 2.589 179.205 176.600 0.027 0.000 1.049 65 K CA 1.052 57.352 56.287 0.022 0.000 0.933 65 K CB -0.138 32.371 32.500 0.016 0.000 0.714 65 K HN 0.174 nan 8.250 nan 0.000 0.438 66 K N 0.270 120.655 120.400 -0.026 0.000 2.001 66 K HA -0.184 4.134 4.320 -0.003 0.000 0.214 66 K C 2.020 178.629 176.600 0.015 0.000 1.050 66 K CA 1.920 58.184 56.287 -0.037 0.000 0.934 66 K CB -0.337 32.065 32.500 -0.164 0.000 0.718 66 K HN -0.014 nan 8.250 nan 0.000 0.443 67 V N 2.005 121.902 119.914 -0.029 0.000 2.282 67 V HA -0.264 3.854 4.120 -0.003 0.000 0.249 67 V C 2.265 178.471 176.094 0.186 0.000 1.057 67 V CA 1.572 63.923 62.300 0.085 0.000 1.032 67 V CB -0.443 31.433 31.823 0.089 0.000 0.645 67 V HN 0.388 nan 8.190 nan 0.000 0.447 68 L N 0.378 121.705 121.223 0.175 0.000 2.275 68 L HA -0.040 4.298 4.340 -0.003 0.000 0.215 68 L C 2.336 179.433 176.870 0.378 0.000 1.119 68 L CA 1.738 56.750 54.840 0.287 0.000 0.790 68 L CB -1.137 41.044 42.059 0.203 0.000 0.919 68 L HN 0.492 nan 8.230 nan 0.000 0.443 69 G N -0.868 108.083 108.800 0.252 0.000 2.394 69 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.215 69 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.215 69 G C 1.719 176.751 174.900 0.219 0.000 1.165 69 G CA 0.673 45.905 45.100 0.220 0.000 0.784 69 G HN 0.475 nan 8.290 nan 0.000 0.535 70 A N 0.435 123.391 122.820 0.227 0.000 1.877 70 A HA 0.037 4.355 4.320 -0.003 0.000 0.216 70 A C 2.177 179.944 177.584 0.305 0.000 1.186 70 A CA 1.512 53.696 52.037 0.245 0.000 0.620 70 A CB -0.642 18.549 19.000 0.319 0.000 0.822 70 A HN 0.322 nan 8.150 nan 0.000 0.443 71 F N 1.003 121.077 119.950 0.208 0.000 2.095 71 F HA -0.200 4.325 4.527 -0.003 0.000 0.298 71 F C 2.784 178.588 175.800 0.008 0.000 1.104 71 F CA 1.983 60.063 58.000 0.133 0.000 1.232 71 F CB -0.287 38.761 39.000 0.080 0.000 0.987 71 F HN 0.204 nan 8.300 nan 0.000 0.475 72 S N 0.029 115.898 115.700 0.282 0.000 2.370 72 S HA -0.225 4.243 4.470 -0.003 0.000 0.226 72 S C 1.597 176.195 174.600 -0.003 0.000 1.033 72 S CA 1.532 59.837 58.200 0.175 0.000 1.011 72 S CB -0.478 62.987 63.200 0.442 0.000 0.852 72 S HN 0.432 nan 8.310 nan 0.000 0.457 73 D N 1.105 121.512 120.400 0.012 0.000 2.092 73 D HA -0.082 4.556 4.640 -0.003 0.000 0.193 73 D C 2.185 178.408 176.300 -0.128 0.000 0.994 73 D CA 1.368 55.340 54.000 -0.045 0.000 0.828 73 D CB -1.105 39.666 40.800 -0.048 0.000 0.963 73 D HN 0.458 nan 8.370 nan 0.000 0.450 74 G N 1.120 109.795 108.800 -0.207 0.000 2.513 74 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.219 74 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.219 74 G C 1.711 176.459 174.900 -0.253 0.000 1.160 74 G CA 0.520 45.486 45.100 -0.224 0.000 0.767 74 G HN 0.287 nan 8.290 nan 0.000 0.571 75 L N 0.558 121.570 121.223 -0.350 0.000 2.353 75 L HA -0.018 4.320 4.340 -0.003 0.000 0.220 75 L C 3.100 179.791 176.870 -0.299 0.000 1.133 75 L CA 0.695 55.318 54.840 -0.362 0.000 0.798 75 L CB -0.216 41.546 42.059 -0.495 0.000 0.922 75 L HN 0.360 nan 8.230 nan 0.000 0.445 76 A N -1.506 121.101 122.820 -0.355 0.000 2.178 76 A HA -0.035 4.283 4.320 -0.003 0.000 0.211 76 A C 0.653 177.700 177.584 -0.896 0.000 1.157 76 A CA 0.446 52.157 52.037 -0.544 0.000 0.780 76 A CB -0.400 18.267 19.000 -0.555 0.000 0.828 76 A HN 0.545 nan 8.150 nan 0.000 0.476 77 H N -1.583 117.398 119.070 -0.147 0.000 2.790 77 H HA 0.262 4.816 4.556 -0.003 0.000 0.232 77 H C 0.514 175.760 175.328 -0.137 0.000 1.313 77 H CA -0.610 55.354 56.048 -0.140 0.000 1.011 77 H CB 0.444 30.105 29.762 -0.169 0.000 2.105 77 H HN 0.158 nan 8.280 nan 0.000 0.580 78 L N 0.649 121.815 121.223 -0.095 0.000 2.351 78 L HA -0.154 4.184 4.340 -0.003 0.000 0.220 78 L C 1.116 177.948 176.870 -0.063 0.000 1.127 78 L CA 1.602 56.382 54.840 -0.100 0.000 0.786 78 L CB -0.161 41.815 42.059 -0.139 0.000 0.914 78 L HN 0.463 nan 8.230 nan 0.000 0.443 79 D N -1.823 118.554 120.400 -0.038 0.000 2.350 79 D HA 0.022 4.660 4.640 -0.003 0.000 0.213 79 D C 0.498 176.782 176.300 -0.026 0.000 1.031 79 D CA 0.322 54.303 54.000 -0.031 0.000 0.861 79 D CB 0.146 40.929 40.800 -0.027 0.000 0.926 79 D HN 0.190 nan 8.370 nan 0.000 0.520 80 N N 0.165 118.855 118.700 -0.017 0.000 2.673 80 N HA 0.130 4.868 4.740 -0.003 0.000 0.265 80 N C 0.497 175.975 175.510 -0.054 0.000 1.709 80 N CA 0.005 53.027 53.050 -0.046 0.000 0.792 80 N CB 0.068 38.515 38.487 -0.068 0.000 1.286 80 N HN -0.112 nan 8.380 nan 0.000 0.506 81 L N 0.048 121.259 121.223 -0.020 0.000 2.156 81 L HA 0.018 4.356 4.340 -0.003 0.000 0.208 81 L C 2.041 178.976 176.870 0.108 0.000 1.095 81 L CA 0.719 55.599 54.840 0.068 0.000 0.770 81 L CB -0.127 41.997 42.059 0.108 0.000 0.914 81 L HN 0.262 nan 8.230 nan 0.000 0.439 82 K N 0.376 120.762 120.400 -0.023 0.000 2.057 82 K HA -0.076 4.242 4.320 -0.003 0.000 0.206 82 K C 2.128 178.721 176.600 -0.011 0.000 1.050 82 K CA 1.508 57.728 56.287 -0.111 0.000 0.935 82 K CB -0.520 31.727 32.500 -0.423 0.000 0.715 82 K HN 0.369 nan 8.250 nan 0.000 0.439 83 G N 1.063 109.831 108.800 -0.053 0.000 2.394 83 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.214 83 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.214 83 G C 1.545 176.384 174.900 -0.101 0.000 1.176 83 G CA 1.057 46.126 45.100 -0.051 0.000 0.786 83 G HN 0.199 nan 8.290 nan 0.000 0.533 84 T N 1.001 115.437 114.554 -0.196 0.000 2.699 84 T HA -0.118 4.230 4.350 -0.003 0.000 0.268 84 T C 1.750 176.200 174.700 -0.417 0.000 1.036 84 T CA 1.154 63.019 62.100 -0.392 0.000 1.147 84 T CB -0.321 68.225 68.868 -0.537 0.000 0.862 84 T HN 0.287 nan 8.240 nan 0.000 0.446 85 F N 0.492 120.419 119.950 -0.038 0.000 2.727 85 F HA 0.487 5.013 4.527 -0.003 0.000 0.302 85 F C 2.160 177.985 175.800 0.041 0.000 1.097 85 F CA -0.355 57.636 58.000 -0.015 0.000 1.330 85 F CB -0.288 38.681 39.000 -0.051 0.000 1.084 85 F HN 0.076 nan 8.300 nan 0.000 0.578 86 A N 0.582 123.518 122.820 0.194 0.000 1.917 86 A HA -0.271 4.047 4.320 -0.003 0.000 0.219 86 A C 2.337 179.986 177.584 0.107 0.000 1.182 86 A CA 2.652 54.798 52.037 0.181 0.000 0.633 86 A CB -1.301 17.794 19.000 0.159 0.000 0.819 86 A HN 0.406 nan 8.150 nan 0.000 0.448 87 T N -2.538 112.064 114.554 0.080 0.000 2.904 87 T HA 0.008 4.356 4.350 -0.003 0.000 0.267 87 T C 1.635 176.394 174.700 0.097 0.000 1.059 87 T CA 1.135 63.271 62.100 0.060 0.000 1.137 87 T CB -0.247 68.639 68.868 0.030 0.000 0.879 87 T HN 0.094 nan 8.240 nan 0.000 0.467 88 L N 1.680 123.000 121.223 0.163 0.000 2.093 88 L HA 0.121 4.459 4.340 -0.003 0.000 0.208 88 L C 2.906 179.936 176.870 0.267 0.000 1.085 88 L CA 1.161 56.147 54.840 0.243 0.000 0.755 88 L CB -1.423 40.826 42.059 0.316 0.000 0.904 88 L HN 0.379 nan 8.230 nan 0.000 0.435 89 S N -0.594 115.215 115.700 0.181 0.000 2.359 89 S HA -0.214 4.254 4.470 -0.003 0.000 0.224 89 S C 1.839 176.471 174.600 0.054 0.000 1.035 89 S CA 1.566 59.857 58.200 0.153 0.000 1.018 89 S CB -0.077 63.218 63.200 0.157 0.000 0.876 89 S HN 0.553 nan 8.310 nan 0.000 0.448 90 E N 0.261 120.469 120.200 0.014 0.000 2.150 90 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 90 E C 2.071 178.621 176.600 -0.083 0.000 0.985 90 E CA 1.069 57.437 56.400 -0.052 0.000 0.814 90 E CB -0.257 29.427 29.700 -0.025 0.000 0.752 90 E HN 0.437 nan 8.360 nan 0.000 0.466 91 L N 0.622 121.829 121.223 -0.027 0.000 1.976 91 L HA -0.194 4.144 4.340 -0.003 0.000 0.209 91 L C 2.049 178.827 176.870 -0.154 0.000 1.071 91 L CA 2.018 56.807 54.840 -0.085 0.000 0.746 91 L CB -0.403 41.620 42.059 -0.060 0.000 0.890 91 L HN 0.061 nan 8.230 nan 0.000 0.432 92 H N -1.925 117.112 119.070 -0.054 0.000 2.457 92 H HA -0.203 4.351 4.556 -0.003 0.000 0.297 92 H C 2.316 177.558 175.328 -0.144 0.000 1.092 92 H CA 1.753 57.809 56.048 0.014 0.000 1.309 92 H CB -0.435 29.501 29.762 0.290 0.000 1.382 92 H HN 0.596 nan 8.280 nan 0.000 0.535 93 C N 0.120 119.180 119.300 -0.400 0.000 2.631 93 C HA -0.070 4.388 4.460 -0.003 0.000 0.283 93 C C 2.388 177.124 174.990 -0.424 0.000 1.295 93 C CA 0.815 59.337 59.018 -0.827 0.000 1.697 93 C CB -0.418 26.480 27.740 -1.403 0.000 2.128 93 C HN 0.521 nan 8.230 nan 0.000 0.503 94 D N 0.336 120.536 120.400 -0.333 0.000 2.117 94 D HA -0.063 4.575 4.640 -0.003 0.000 0.198 94 D C 2.096 178.177 176.300 -0.364 0.000 0.982 94 D CA 1.355 55.216 54.000 -0.232 0.000 0.828 94 D CB -0.213 40.543 40.800 -0.074 0.000 0.967 94 D HN 0.423 nan 8.370 nan 0.000 0.464 95 K N -0.280 119.897 120.400 -0.371 0.000 2.214 95 K HA 0.233 4.551 4.320 -0.003 0.000 0.201 95 K C 2.076 178.366 176.600 -0.516 0.000 1.049 95 K CA 0.195 56.261 56.287 -0.369 0.000 0.978 95 K CB 0.126 32.509 32.500 -0.195 0.000 0.842 95 K HN 0.048 nan 8.250 nan 0.000 0.474 96 L N -0.329 120.629 121.223 -0.441 0.000 2.354 96 L HA 0.106 4.444 4.340 -0.003 0.000 0.212 96 L C -0.283 176.511 176.870 -0.127 0.000 1.091 96 L CA 0.082 54.763 54.840 -0.264 0.000 0.828 96 L CB -0.401 41.515 42.059 -0.239 0.000 0.973 96 L HN 0.362 nan 8.230 nan 0.000 0.461 97 H N -0.626 118.454 119.070 0.017 0.000 2.756 97 H HA -0.096 4.458 4.556 -0.003 0.000 0.315 97 H C -0.359 175.058 175.328 0.149 0.000 1.210 97 H CA 0.115 56.207 56.048 0.074 0.000 1.150 97 H CB -2.161 27.645 29.762 0.073 0.000 1.463 97 H HN 0.087 nan 8.280 nan 0.000 0.427 98 V N 1.539 121.543 119.914 0.150 0.000 2.385 98 V HA 0.035 4.153 4.120 -0.003 0.000 0.269 98 V C 1.054 177.121 176.094 -0.044 0.000 1.043 98 V CA -0.510 61.720 62.300 -0.117 0.000 0.906 98 V CB 1.697 33.342 31.823 -0.297 0.000 0.995 98 V HN 0.317 nan 8.190 nan 0.000 0.467 99 D N 8.342 128.706 120.400 -0.059 0.000 2.487 99 D HA 0.062 4.700 4.640 -0.003 0.000 0.243 99 D C -1.379 174.596 176.300 -0.543 0.000 1.154 99 D CA -1.701 52.194 54.000 -0.175 0.000 0.876 99 D CB 1.734 42.499 40.800 -0.057 0.000 1.161 99 D HN 0.257 nan 8.370 nan 0.000 0.478 100 P HA -0.099 nan 4.420 nan 0.000 0.231 100 P C 0.880 177.726 177.300 -0.757 0.000 1.158 100 P CA 0.447 62.871 63.100 -1.128 0.000 0.763 100 P CB 0.402 31.643 31.700 -0.765 0.000 0.805 101 E N 0.996 120.911 120.200 -0.475 0.000 2.153 101 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 101 E C 1.547 177.977 176.600 -0.284 0.000 0.988 101 E CA 1.256 57.487 56.400 -0.281 0.000 0.811 101 E CB -1.170 28.417 29.700 -0.189 0.000 0.746 101 E HN 0.312 nan 8.360 nan 0.000 0.466 102 N N -0.851 117.614 118.700 -0.393 0.000 2.289 102 N HA -0.141 4.597 4.740 -0.003 0.000 0.184 102 N C 1.133 176.547 175.510 -0.160 0.000 1.016 102 N CA 0.937 53.823 53.050 -0.275 0.000 0.872 102 N CB -0.186 38.145 38.487 -0.259 0.000 0.973 102 N HN 0.138 nan 8.380 nan 0.000 0.433 103 F N 1.130 121.013 119.950 -0.112 0.000 2.234 103 F HA 0.013 4.539 4.527 -0.002 0.000 0.299 103 F C 2.118 177.872 175.800 -0.077 0.000 1.087 103 F CA 0.611 58.549 58.000 -0.104 0.000 1.340 103 F CB -0.380 38.533 39.000 -0.145 0.000 1.031 103 F HN -0.003 nan 8.300 nan 0.000 0.500 104 R N 0.443 120.964 120.500 0.036 0.000 2.090 104 R HA -0.025 4.313 4.340 -0.003 0.000 0.228 104 R C 2.280 178.563 176.300 -0.028 0.000 1.110 104 R CA 0.786 56.891 56.100 0.007 0.000 0.973 104 R CB -1.132 29.150 30.300 -0.030 0.000 0.869 104 R HN 0.352 nan 8.270 nan 0.000 0.440 105 L N 0.689 121.850 121.223 -0.103 0.000 1.970 105 L HA -0.201 4.137 4.340 -0.003 0.000 0.212 105 L C 2.517 179.359 176.870 -0.046 0.000 1.071 105 L CA 1.035 55.751 54.840 -0.207 0.000 0.751 105 L CB -0.647 41.174 42.059 -0.396 0.000 0.889 105 L HN 0.111 nan 8.230 nan 0.000 0.432 106 L N 0.525 121.763 121.223 0.024 0.000 2.079 106 L HA -0.132 4.206 4.340 -0.003 0.000 0.210 106 L C 2.338 179.238 176.870 0.050 0.000 1.081 106 L CA 2.168 57.051 54.840 0.071 0.000 0.752 106 L CB -1.149 40.979 42.059 0.115 0.000 0.896 106 L HN 0.187 nan 8.230 nan 0.000 0.433 107 G N -0.946 107.892 108.800 0.062 0.000 2.418 107 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.217 107 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.217 107 G C 1.486 176.429 174.900 0.071 0.000 1.158 107 G CA 0.816 45.961 45.100 0.075 0.000 0.771 107 G HN 0.444 nan 8.290 nan 0.000 0.545 108 N N 0.238 118.977 118.700 0.065 0.000 2.171 108 N HA -0.071 4.668 4.740 -0.003 0.000 0.184 108 N C 2.397 177.957 175.510 0.083 0.000 1.021 108 N CA 0.960 54.059 53.050 0.081 0.000 0.854 108 N CB -0.513 38.018 38.487 0.073 0.000 0.994 108 N HN 0.163 nan 8.380 nan 0.000 0.426 109 V N 1.746 121.717 119.914 0.095 0.000 2.287 109 V HA -0.202 3.916 4.120 -0.003 0.000 0.248 109 V C 2.430 178.537 176.094 0.022 0.000 1.053 109 V CA 1.148 63.502 62.300 0.091 0.000 1.027 109 V CB -0.585 31.326 31.823 0.146 0.000 0.646 109 V HN 0.212 nan 8.190 nan 0.000 0.447 110 L N 0.123 121.344 121.223 -0.003 0.000 2.043 110 L HA -0.157 4.181 4.340 -0.003 0.000 0.212 110 L C 2.312 179.134 176.870 -0.081 0.000 1.075 110 L CA 2.005 56.807 54.840 -0.064 0.000 0.752 110 L CB -0.535 41.447 42.059 -0.129 0.000 0.891 110 L HN 0.150 nan 8.230 nan 0.000 0.432 111 V N -1.304 118.595 119.914 -0.024 0.000 2.427 111 V HA -0.306 3.813 4.120 -0.003 0.000 0.248 111 V C 2.589 178.602 176.094 -0.133 0.000 1.051 111 V CA 1.685 63.962 62.300 -0.038 0.000 1.048 111 V CB -0.815 31.091 31.823 0.139 0.000 0.666 111 V HN 0.653 nan 8.190 nan 0.000 0.456 112 C N -0.507 118.765 119.300 -0.048 0.000 2.446 112 C HA -0.090 4.368 4.460 -0.003 0.000 0.277 112 C C 2.734 177.683 174.990 -0.068 0.000 1.275 112 C CA 0.719 59.713 59.018 -0.040 0.000 1.727 112 C CB -0.844 26.893 27.740 -0.005 0.000 2.010 112 C HN 0.442 nan 8.230 nan 0.000 0.486 113 V N 1.172 121.044 119.914 -0.071 0.000 2.407 113 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 113 V C 2.343 178.375 176.094 -0.104 0.000 1.055 113 V CA 1.724 64.006 62.300 -0.030 0.000 1.049 113 V CB -0.687 31.093 31.823 -0.071 0.000 0.662 113 V HN 0.560 nan 8.190 nan 0.000 0.455 114 L N 0.050 121.094 121.223 -0.298 0.000 2.056 114 L HA -0.133 4.205 4.340 -0.003 0.000 0.207 114 L C 2.774 179.342 176.870 -0.503 0.000 1.078 114 L CA 1.572 56.151 54.840 -0.435 0.000 0.749 114 L CB -0.826 40.750 42.059 -0.805 0.000 0.901 114 L HN 0.366 nan 8.230 nan 0.000 0.433 115 A N -1.086 121.327 122.820 -0.678 0.000 1.902 115 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 115 A C 2.232 179.830 177.584 0.024 0.000 1.181 115 A CA 1.612 53.485 52.037 -0.273 0.000 0.623 115 A CB -0.986 17.991 19.000 -0.039 0.000 0.818 115 A HN 0.495 nan 8.150 nan 0.000 0.443 116 H N -1.873 117.151 119.070 -0.077 0.000 2.353 116 H HA -0.159 4.396 4.556 -0.003 0.000 0.300 116 H C 2.030 177.324 175.328 -0.057 0.000 1.090 116 H CA 1.797 57.824 56.048 -0.034 0.000 1.327 116 H CB -0.076 29.681 29.762 -0.009 0.000 1.383 116 H HN 0.689 nan 8.280 nan 0.000 0.508 117 H N -1.340 117.576 119.070 -0.256 0.000 2.415 117 H HA -0.064 4.490 4.556 -0.003 0.000 0.297 117 H C 1.539 176.530 175.328 -0.562 0.000 1.048 117 H CA 0.968 56.733 56.048 -0.472 0.000 1.365 117 H CB 0.169 29.589 29.762 -0.569 0.000 1.421 117 H HN 0.334 nan 8.280 nan 0.000 0.533 118 F N 0.248 120.197 119.950 -0.002 0.000 2.754 118 F HA 0.129 4.654 4.527 -0.003 0.000 0.297 118 F C 1.933 177.767 175.800 0.057 0.000 1.122 118 F CA 0.346 58.368 58.000 0.036 0.000 1.400 118 F CB 0.326 39.386 39.000 0.101 0.000 1.117 118 F HN 0.222 nan 8.300 nan 0.000 0.587 119 G N 1.093 109.988 108.800 0.159 0.000 2.652 119 G HA2 -0.469 3.489 3.960 -0.003 0.000 0.318 119 G HA3 -0.469 3.489 3.960 -0.003 0.000 0.318 119 G C 1.350 176.373 174.900 0.206 0.000 1.295 119 G CA 0.699 45.880 45.100 0.135 0.000 0.999 119 G HN 0.260 nan 8.290 nan 0.000 0.548 120 K N 0.757 121.244 120.400 0.144 0.000 2.173 120 K HA -0.169 4.149 4.320 -0.003 0.000 0.207 120 K C 2.471 179.156 176.600 0.140 0.000 1.046 120 K CA 2.270 58.630 56.287 0.122 0.000 0.929 120 K CB -0.316 32.233 32.500 0.082 0.000 0.720 120 K HN 0.682 nan 8.250 nan 0.000 0.453 121 E N -0.698 119.616 120.200 0.191 0.000 2.153 121 E HA -0.156 4.192 4.350 -0.003 0.000 0.194 121 E C 0.273 176.980 176.600 0.178 0.000 0.988 121 E CA 0.370 56.879 56.400 0.182 0.000 0.811 121 E CB -0.028 29.829 29.700 0.262 0.000 0.746 121 E HN 0.139 nan 8.360 nan 0.000 0.466 122 F N 2.763 122.770 119.950 0.096 0.000 2.661 122 F HA 0.011 4.536 4.527 -0.003 0.000 0.356 122 F C 0.555 176.388 175.800 0.055 0.000 1.244 122 F CA -0.206 57.830 58.000 0.060 0.000 1.290 122 F CB -0.433 38.626 39.000 0.099 0.000 1.677 122 F HN -0.226 nan 8.300 nan 0.000 0.649 123 T N 1.720 116.187 114.554 -0.144 0.000 2.860 123 T HA 0.200 4.548 4.350 -0.003 0.000 0.299 123 T C -1.507 173.074 174.700 -0.199 0.000 1.045 123 T CA -1.563 60.469 62.100 -0.113 0.000 1.071 123 T CB 1.293 70.123 68.868 -0.063 0.000 0.985 123 T HN 0.140 nan 8.240 nan 0.000 0.537 124 P HA -0.111 nan 4.420 nan 0.000 0.216 124 P C -1.462 175.779 177.300 -0.099 0.000 1.167 124 P CA 1.707 64.764 63.100 -0.071 0.000 0.914 124 P CB -1.293 30.393 31.700 -0.024 0.000 0.793 125 P HA -0.096 nan 4.420 nan 0.000 0.216 125 P C 1.676 178.913 177.300 -0.104 0.000 1.153 125 P CA 1.041 64.097 63.100 -0.073 0.000 0.848 125 P CB -0.503 31.165 31.700 -0.053 0.000 0.787 126 V N 0.032 119.839 119.914 -0.178 0.000 2.407 126 V HA -0.266 3.852 4.120 -0.003 0.000 0.248 126 V C 2.736 178.661 176.094 -0.281 0.000 1.055 126 V CA 1.886 64.059 62.300 -0.211 0.000 1.049 126 V CB -1.236 30.390 31.823 -0.329 0.000 0.662 126 V HN 0.199 nan 8.190 nan 0.000 0.455 127 Q N -0.046 119.456 119.800 -0.497 0.000 2.084 127 Q HA -0.223 4.115 4.340 -0.003 0.000 0.202 127 Q C 2.290 178.289 176.000 -0.002 0.000 0.978 127 Q CA 1.984 57.587 55.803 -0.333 0.000 0.844 127 Q CB -0.271 28.366 28.738 -0.167 0.000 0.898 127 Q HN 0.621 nan 8.270 nan 0.000 0.426 128 A N 1.047 123.851 122.820 -0.028 0.000 1.873 128 A HA -0.211 4.107 4.320 -0.003 0.000 0.218 128 A C 2.330 179.932 177.584 0.030 0.000 1.193 128 A CA 2.095 54.140 52.037 0.014 0.000 0.629 128 A CB -1.211 17.785 19.000 -0.006 0.000 0.826 128 A HN 0.592 nan 8.150 nan 0.000 0.447 129 A N -1.616 121.207 122.820 0.006 0.000 1.865 129 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 129 A C 2.111 179.679 177.584 -0.026 0.000 1.191 129 A CA 1.712 53.726 52.037 -0.038 0.000 0.623 129 A CB -0.953 17.998 19.000 -0.082 0.000 0.826 129 A HN 0.597 nan 8.150 nan 0.000 0.444 130 Y N 0.264 120.589 120.300 0.043 0.000 2.333 130 Y HA -0.200 4.348 4.550 -0.003 0.000 0.290 130 Y C 2.787 178.766 175.900 0.132 0.000 1.144 130 Y CA 1.685 59.865 58.100 0.133 0.000 1.228 130 Y CB 0.010 38.634 38.460 0.273 0.000 0.985 130 Y HN 0.349 nan 8.280 nan 0.000 0.542 131 Q N 0.217 120.156 119.800 0.232 0.000 2.167 131 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 131 Q C 1.983 178.046 176.000 0.104 0.000 0.970 131 Q CA 1.101 57.004 55.803 0.167 0.000 0.855 131 Q CB -0.162 28.653 28.738 0.128 0.000 0.911 131 Q HN 0.514 nan 8.270 nan 0.000 0.438 132 K N 0.077 120.515 120.400 0.062 0.000 2.025 132 K HA -0.075 4.243 4.320 -0.003 0.000 0.207 132 K C 2.229 178.832 176.600 0.004 0.000 1.049 132 K CA 1.176 57.476 56.287 0.021 0.000 0.933 132 K CB -0.077 32.418 32.500 -0.008 0.000 0.714 132 K HN -0.007 nan 8.250 nan 0.000 0.438 133 V N 1.727 121.632 119.914 -0.016 0.000 2.255 133 V HA -0.257 3.861 4.120 -0.003 0.000 0.247 133 V C 2.497 178.605 176.094 0.023 0.000 1.051 133 V CA 2.120 64.389 62.300 -0.051 0.000 1.018 133 V CB -0.801 30.942 31.823 -0.134 0.000 0.641 133 V HN 0.247 nan 8.190 nan 0.000 0.445 134 V N -0.437 119.573 119.914 0.160 0.000 2.407 134 V HA -0.175 3.943 4.120 -0.003 0.000 0.248 134 V C 2.499 178.649 176.094 0.092 0.000 1.055 134 V CA 1.974 64.403 62.300 0.216 0.000 1.049 134 V CB -1.509 30.476 31.823 0.270 0.000 0.662 134 V HN 0.406 nan 8.190 nan 0.000 0.455 135 A N 1.511 124.371 122.820 0.066 0.000 1.877 135 A HA 0.023 4.341 4.320 -0.003 0.000 0.216 135 A C 2.459 180.042 177.584 -0.002 0.000 1.186 135 A CA 2.200 54.258 52.037 0.034 0.000 0.620 135 A CB -1.638 17.382 19.000 0.034 0.000 0.822 135 A HN 0.734 nan 8.150 nan 0.000 0.443 136 G N -0.599 108.189 108.800 -0.021 0.000 2.446 136 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.217 136 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.217 136 G C 1.505 176.345 174.900 -0.100 0.000 1.168 136 G CA 1.377 46.447 45.100 -0.051 0.000 0.771 136 G HN 0.350 nan 8.290 nan 0.000 0.551 137 V N 1.365 121.185 119.914 -0.156 0.000 2.427 137 V HA -0.064 4.055 4.120 -0.003 0.000 0.248 137 V C 3.273 179.151 176.094 -0.360 0.000 1.051 137 V CA 1.879 63.969 62.300 -0.349 0.000 1.048 137 V CB -0.686 30.878 31.823 -0.432 0.000 0.666 137 V HN 0.482 nan 8.190 nan 0.000 0.456 138 A N 0.216 122.940 122.820 -0.160 0.000 1.930 138 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 138 A C 2.056 179.615 177.584 -0.041 0.000 1.175 138 A CA 2.088 54.079 52.037 -0.076 0.000 0.627 138 A CB -0.759 18.279 19.000 0.063 0.000 0.815 138 A HN 0.675 nan 8.150 nan 0.000 0.443 139 N N -0.003 118.674 118.700 -0.038 0.000 2.142 139 N HA -0.060 4.678 4.740 -0.003 0.000 0.186 139 N C 1.981 177.501 175.510 0.016 0.000 1.023 139 N CA 0.922 53.973 53.050 0.002 0.000 0.852 139 N CB -0.223 38.264 38.487 -0.000 0.000 0.998 139 N HN 0.485 nan 8.380 nan 0.000 0.424 140 A N 1.133 123.924 122.820 -0.048 0.000 1.933 140 A HA -0.080 4.238 4.320 -0.003 0.000 0.218 140 A C 2.082 179.676 177.584 0.017 0.000 1.175 140 A CA 1.037 53.073 52.037 -0.001 0.000 0.628 140 A CB -0.592 18.414 19.000 0.010 0.000 0.814 140 A HN 0.211 nan 8.150 nan 0.000 0.444 141 L N -1.225 119.850 121.223 -0.247 0.000 2.313 141 L HA -0.050 4.288 4.340 -0.003 0.000 0.214 141 L C 2.791 179.692 176.870 0.052 0.000 1.119 141 L CA 0.707 55.340 54.840 -0.344 0.000 0.809 141 L CB -0.191 41.218 42.059 -1.083 0.000 0.933 141 L HN 0.446 nan 8.230 nan 0.000 0.449 142 A N -0.878 122.023 122.820 0.135 0.000 2.072 142 A HA -0.201 4.117 4.320 -0.003 0.000 0.216 142 A C 1.973 179.729 177.584 0.286 0.000 1.156 142 A CA 0.963 53.114 52.037 0.189 0.000 0.701 142 A CB -0.663 18.371 19.000 0.057 0.000 0.816 142 A HN 0.606 nan 8.150 nan 0.000 0.458 143 H N 0.300 119.470 119.070 0.167 0.000 2.426 143 H HA -0.063 4.491 4.556 -0.003 0.000 0.298 143 H C 0.943 176.387 175.328 0.194 0.000 1.107 143 H CA 2.028 58.165 56.048 0.148 0.000 1.298 143 H CB 0.118 29.933 29.762 0.089 0.000 1.377 143 H HN 0.175 nan 8.280 nan 0.000 0.519 144 K N 0.509 120.799 120.400 -0.183 0.000 2.410 144 K HA 0.045 4.363 4.320 -0.003 0.000 0.200 144 K C -0.743 175.923 176.600 0.110 0.000 1.023 144 K CA -0.225 55.959 56.287 -0.173 0.000 1.149 144 K CB -0.266 32.119 32.500 -0.192 0.000 0.859 144 K HN 0.406 nan 8.250 nan 0.000 0.514 145 Y N 1.553 121.888 120.300 0.059 0.000 2.359 145 Y HA 0.009 4.556 4.550 -0.004 0.000 0.330 145 Y C 1.126 177.091 175.900 0.108 0.000 1.143 145 Y CA 0.052 58.193 58.100 0.068 0.000 1.318 145 Y CB 0.515 39.001 38.460 0.043 0.000 1.234 145 Y HN 0.279 nan 8.280 nan 0.000 0.522 146 H N 0.000 119.130 119.070 0.100 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 0.064 0.000 1.023 146 H CB 0.000 29.772 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496