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 1moh_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLEAAQKSNV TSSWAKASAA WGTAGPEFFM ALFDAHDDVF AKFSGLFSGA DATA SEQUENCE AKGTVKNTPE MAAQAQSFKG LVSNWVDNLD NAGALEGQCK TFAANHKARG DATA SEQUENCE ISAGQLEAAF KVLSGFMKSY GGDEGAWTAV AGALMGEIEP DM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.553 174.600 -0.078 0.000 1.055 1 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 1 S CB 0.000 63.160 63.200 -0.068 0.000 0.593 2 L N 3.784 124.959 121.223 -0.080 0.000 2.518 2 L HA 0.456 4.863 4.340 0.110 0.000 0.262 2 L C -0.430 176.393 176.870 -0.078 0.000 0.982 2 L CA -0.299 54.485 54.840 -0.094 0.000 0.873 2 L CB 1.443 43.430 42.059 -0.119 0.000 1.198 2 L HN 0.458 nan 8.230 nan 0.000 0.427 3 E N 2.836 122.995 120.200 -0.068 0.000 2.371 3 E HA 0.427 4.843 4.350 0.110 0.000 0.257 3 E C 0.590 177.156 176.600 -0.058 0.000 1.134 3 E CA 0.064 56.432 56.400 -0.054 0.000 0.919 3 E CB 1.266 30.941 29.700 -0.041 0.000 1.025 3 E HN 0.545 nan 8.360 nan 0.000 0.438 4 A N 2.112 124.905 122.820 -0.045 0.000 1.908 4 A HA -0.181 4.205 4.320 0.110 0.000 0.218 4 A C 2.280 179.840 177.584 -0.040 0.000 1.181 4 A CA 2.217 54.229 52.037 -0.042 0.000 0.627 4 A CB -1.115 17.867 19.000 -0.030 0.000 0.818 4 A HN 0.782 nan 8.150 nan 0.000 0.445 5 A N -0.770 122.030 122.820 -0.032 0.000 1.902 5 A HA -0.220 4.166 4.320 0.110 0.000 0.217 5 A C 2.122 179.684 177.584 -0.036 0.000 1.181 5 A CA 1.710 53.732 52.037 -0.024 0.000 0.623 5 A CB -0.560 18.431 19.000 -0.015 0.000 0.818 5 A HN 0.664 nan 8.150 nan 0.000 0.443 6 Q N -0.396 119.370 119.800 -0.057 0.000 2.084 6 Q HA -0.173 4.233 4.340 0.110 0.000 0.202 6 Q C 2.109 178.027 176.000 -0.137 0.000 0.978 6 Q CA 1.759 57.508 55.803 -0.090 0.000 0.844 6 Q CB -0.185 28.494 28.738 -0.099 0.000 0.898 6 Q HN 0.653 nan 8.270 nan 0.000 0.426 7 K N 0.056 120.382 120.400 -0.123 0.000 2.026 7 K HA -0.118 4.268 4.320 0.110 0.000 0.208 7 K C 2.383 178.924 176.600 -0.098 0.000 1.048 7 K CA 1.315 57.520 56.287 -0.137 0.000 0.929 7 K CB -0.264 32.172 32.500 -0.105 0.000 0.713 7 K HN -0.011 nan 8.250 nan 0.000 0.439 8 S N 1.065 116.732 115.700 -0.055 0.000 2.370 8 S HA -0.217 4.319 4.470 0.110 0.000 0.226 8 S C 1.839 176.442 174.600 0.005 0.000 1.033 8 S CA 1.839 60.028 58.200 -0.018 0.000 1.011 8 S CB -0.333 62.863 63.200 -0.006 0.000 0.852 8 S HN 0.324 nan 8.310 nan 0.000 0.457 9 N N 0.357 119.056 118.700 -0.002 0.000 2.084 9 N HA -0.080 4.726 4.740 0.110 0.000 0.190 9 N C 1.574 177.128 175.510 0.074 0.000 1.030 9 N CA 1.721 54.802 53.050 0.051 0.000 0.849 9 N CB -0.405 38.111 38.487 0.049 0.000 1.012 9 N HN 0.234 nan 8.380 nan 0.000 0.423 10 V N -0.020 119.829 119.914 -0.108 0.000 2.287 10 V HA -0.252 3.934 4.120 0.110 0.000 0.248 10 V C 2.195 178.318 176.094 0.048 0.000 1.053 10 V CA 2.193 64.312 62.300 -0.300 0.000 1.027 10 V CB -0.988 30.363 31.823 -0.786 0.000 0.646 10 V HN 0.480 nan 8.190 nan 0.000 0.447 11 T N -0.586 113.984 114.554 0.027 0.000 2.708 11 T HA -0.180 4.236 4.350 0.110 0.000 0.266 11 T C 2.150 176.969 174.700 0.198 0.000 1.037 11 T CA 1.909 64.081 62.100 0.120 0.000 1.146 11 T CB -0.250 68.651 68.868 0.054 0.000 0.865 11 T HN 0.478 nan 8.240 nan 0.000 0.435 12 S N 1.537 117.331 115.700 0.158 0.000 2.356 12 S HA -0.125 4.411 4.470 0.110 0.000 0.223 12 S C 2.543 177.268 174.600 0.209 0.000 1.032 12 S CA 1.500 59.792 58.200 0.154 0.000 1.005 12 S CB -0.454 62.814 63.200 0.114 0.000 0.867 12 S HN 0.745 nan 8.310 nan 0.000 0.449 13 S N 0.843 116.727 115.700 0.306 0.000 2.383 13 S HA -0.121 4.416 4.470 0.110 0.000 0.227 13 S C 1.643 176.472 174.600 0.381 0.000 1.026 13 S CA 0.706 59.131 58.200 0.376 0.000 0.981 13 S CB -0.825 62.679 63.200 0.506 0.000 0.818 13 S HN 0.776 nan 8.310 nan 0.000 0.472 14 W N 2.486 123.988 121.300 0.336 0.000 2.358 14 W HA -0.070 4.656 4.660 0.110 0.000 0.303 14 W C 2.491 179.054 176.519 0.074 0.000 1.208 14 W CA 1.302 58.785 57.345 0.230 0.000 1.274 14 W CB -0.523 29.113 29.460 0.292 0.000 1.138 14 W HN 0.472 nan 8.180 nan 0.000 0.515 15 A N 0.925 123.753 122.820 0.013 0.000 1.940 15 A HA -0.250 4.136 4.320 0.110 0.000 0.219 15 A C 2.008 179.504 177.584 -0.146 0.000 1.176 15 A CA 2.044 54.030 52.037 -0.084 0.000 0.631 15 A CB -0.717 18.301 19.000 0.030 0.000 0.814 15 A HN 0.339 nan 8.150 nan 0.000 0.446 16 K N -0.713 119.646 120.400 -0.068 0.000 2.031 16 K HA 0.043 4.429 4.320 0.110 0.000 0.205 16 K C 2.371 178.841 176.600 -0.217 0.000 1.049 16 K CA 0.963 57.239 56.287 -0.017 0.000 0.939 16 K CB -0.297 32.304 32.500 0.168 0.000 0.717 16 K HN 0.416 nan 8.250 nan 0.000 0.438 17 A N 1.142 123.645 122.820 -0.529 0.000 1.972 17 A HA -0.185 4.201 4.320 0.110 0.000 0.219 17 A C 2.178 179.373 177.584 -0.648 0.000 1.169 17 A CA 2.101 53.541 52.037 -0.996 0.000 0.635 17 A CB -0.608 17.822 19.000 -0.949 0.000 0.810 17 A HN 0.331 nan 8.150 nan 0.000 0.446 18 S N -0.077 115.115 115.700 -0.846 0.000 2.383 18 S HA 0.009 4.545 4.470 0.110 0.000 0.227 18 S C 2.081 176.540 174.600 -0.236 0.000 1.026 18 S CA 1.443 59.236 58.200 -0.679 0.000 0.981 18 S CB -0.452 62.263 63.200 -0.808 0.000 0.818 18 S HN 0.853 nan 8.310 nan 0.000 0.472 19 A N 0.521 123.232 122.820 -0.181 0.000 2.067 19 A HA 0.465 4.851 4.320 0.110 0.000 0.219 19 A C 2.107 179.684 177.584 -0.012 0.000 1.158 19 A CA 1.359 53.359 52.037 -0.062 0.000 0.661 19 A CB -0.765 18.212 19.000 -0.038 0.000 0.801 19 A HN 0.857 nan 8.150 nan 0.000 0.452 20 A N -2.488 120.317 122.820 -0.024 0.000 2.348 20 A HA 0.171 4.557 4.320 0.110 0.000 0.224 20 A C 1.550 179.172 177.584 0.062 0.000 1.227 20 A CA -0.167 51.890 52.037 0.033 0.000 0.885 20 A CB -0.666 18.383 19.000 0.083 0.000 0.933 20 A HN 0.746 nan 8.150 nan 0.000 0.506 21 W N 1.047 122.261 121.300 -0.142 0.000 2.364 21 W HA -0.187 4.536 4.660 0.105 0.000 0.281 21 W C 1.797 178.316 176.519 0.000 0.000 1.219 21 W CA 1.267 58.559 57.345 -0.089 0.000 1.220 21 W CB -0.067 29.327 29.460 -0.111 0.000 1.127 21 W HN 0.488 nan 8.180 nan 0.000 0.556 22 G N -0.141 108.698 108.800 0.064 0.000 2.442 22 G HA2 -0.344 3.682 3.960 0.110 0.000 0.219 22 G HA3 -0.344 3.682 3.960 0.110 0.000 0.219 22 G C 1.408 176.274 174.900 -0.056 0.000 1.141 22 G CA 2.003 47.111 45.100 0.013 0.000 0.763 22 G HN 0.374 nan 8.290 nan 0.000 0.554 23 T N -2.901 111.616 114.554 -0.062 0.000 3.018 23 T HA 0.502 4.919 4.350 0.110 0.000 0.246 23 T C 2.498 177.122 174.700 -0.127 0.000 1.026 23 T CA 1.157 63.214 62.100 -0.071 0.000 1.081 23 T CB 0.047 68.904 68.868 -0.018 0.000 0.970 23 T HN 0.254 nan 8.240 nan 0.000 0.475 24 A N 1.863 124.586 122.820 -0.161 0.000 1.929 24 A HA 0.369 4.756 4.320 0.110 0.000 0.216 24 A C 2.585 179.769 177.584 -0.667 0.000 1.176 24 A CA 1.469 53.405 52.037 -0.168 0.000 0.628 24 A CB -1.612 17.410 19.000 0.037 0.000 0.816 24 A HN 0.573 nan 8.150 nan 0.000 0.444 25 G N 0.553 108.496 108.800 -1.428 0.000 2.529 25 G HA2 -0.238 3.788 3.960 0.110 0.000 0.219 25 G HA3 -0.238 3.788 3.960 0.110 0.000 0.219 25 G C -0.306 174.276 174.900 -0.531 0.000 1.177 25 G CA 1.446 45.500 45.100 -1.744 0.000 0.773 25 G HN 0.493 nan 8.290 nan 0.000 0.573 26 P HA 0.035 nan 4.420 nan 0.000 0.218 26 P C 1.556 178.784 177.300 -0.121 0.000 1.149 26 P CA 1.166 64.200 63.100 -0.109 0.000 0.817 26 P CB 0.057 31.702 31.700 -0.091 0.000 0.785 27 E N -1.590 118.538 120.200 -0.121 0.000 2.072 27 E HA -0.162 4.254 4.350 0.110 0.000 0.191 27 E C 1.736 178.286 176.600 -0.083 0.000 0.985 27 E CA 0.710 57.098 56.400 -0.019 0.000 0.801 27 E CB -0.609 29.182 29.700 0.150 0.000 0.750 27 E HN 0.206 nan 8.360 nan 0.000 0.452 28 F N 0.620 120.277 119.950 -0.488 0.000 2.095 28 F HA -0.224 4.371 4.527 0.114 0.000 0.298 28 F C 1.700 177.059 175.800 -0.734 0.000 1.104 28 F CA 1.313 58.740 58.000 -0.955 0.000 1.232 28 F CB -0.358 37.714 39.000 -1.546 0.000 0.987 28 F HN -0.077 nan 8.300 nan 0.000 0.475 29 F N 0.216 119.617 119.950 -0.915 0.000 2.154 29 F HA -0.296 4.292 4.527 0.101 0.000 0.301 29 F C 2.347 177.460 175.800 -1.144 0.000 1.087 29 F CA 1.586 58.891 58.000 -1.159 0.000 1.274 29 F CB -0.698 37.814 39.000 -0.813 0.000 1.009 29 F HN 0.029 nan 8.300 nan 0.000 0.485 30 M N -0.559 118.767 119.600 -0.458 0.000 2.175 30 M HA -0.076 4.470 4.480 0.110 0.000 0.264 30 M C 2.534 178.672 176.300 -0.269 0.000 1.063 30 M CA 1.477 56.615 55.300 -0.271 0.000 1.119 30 M CB -1.857 30.662 32.600 -0.136 0.000 1.377 30 M HN 0.160 nan 8.290 nan 0.000 0.415 31 A N 0.335 122.966 122.820 -0.315 0.000 1.877 31 A HA -0.164 4.222 4.320 0.110 0.000 0.216 31 A C 2.239 179.664 177.584 -0.264 0.000 1.186 31 A CA 1.463 53.370 52.037 -0.216 0.000 0.620 31 A CB -0.975 17.938 19.000 -0.144 0.000 0.822 31 A HN 0.412 nan 8.150 nan 0.000 0.443 32 L N -1.236 119.660 121.223 -0.546 0.000 2.012 32 L HA -0.118 4.288 4.340 0.110 0.000 0.210 32 L C 2.137 178.999 176.870 -0.014 0.000 1.073 32 L CA 2.046 56.655 54.840 -0.385 0.000 0.748 32 L CB -0.833 40.723 42.059 -0.838 0.000 0.891 32 L HN 0.339 nan 8.230 nan 0.000 0.431 33 F N -0.045 119.866 119.950 -0.064 0.000 2.186 33 F HA -0.116 4.466 4.527 0.092 0.000 0.299 33 F C 2.365 178.125 175.800 -0.066 0.000 1.090 33 F CA 0.968 58.972 58.000 0.008 0.000 1.307 33 F CB -1.261 37.693 39.000 -0.078 0.000 1.019 33 F HN 0.189 nan 8.300 nan 0.000 0.489 34 D N -0.081 120.347 120.400 0.047 0.000 2.144 34 D HA -0.063 4.643 4.640 0.110 0.000 0.200 34 D C 2.335 178.607 176.300 -0.047 0.000 0.978 34 D CA 1.315 55.299 54.000 -0.027 0.000 0.833 34 D CB -0.369 40.395 40.800 -0.059 0.000 0.961 34 D HN 0.194 nan 8.370 nan 0.000 0.470 35 A N -0.092 122.686 122.820 -0.070 0.000 1.970 35 A HA -0.065 4.321 4.320 0.110 0.000 0.216 35 A C 0.531 177.808 177.584 -0.512 0.000 1.170 35 A CA 0.871 52.752 52.037 -0.259 0.000 0.645 35 A CB -0.082 18.775 19.000 -0.239 0.000 0.816 35 A HN 0.254 nan 8.150 nan 0.000 0.447 36 H N -0.909 118.226 119.070 0.108 0.000 2.953 36 H HA 0.157 4.771 4.556 0.097 0.000 0.290 36 H C -0.398 175.053 175.328 0.206 0.000 1.113 36 H CA -0.324 55.813 56.048 0.147 0.000 1.454 36 H CB 1.180 31.039 29.762 0.161 0.000 1.525 36 H HN 0.445 nan 8.280 nan 0.000 0.505 37 D N 1.934 122.472 120.400 0.230 0.000 2.182 37 D HA -0.184 4.522 4.640 0.110 0.000 0.201 37 D C 1.683 178.145 176.300 0.269 0.000 0.986 37 D CA 1.716 55.855 54.000 0.230 0.000 0.847 37 D CB 0.434 41.317 40.800 0.139 0.000 0.942 37 D HN 0.658 nan 8.370 nan 0.000 0.467 38 D N -0.347 120.197 120.400 0.239 0.000 2.219 38 D HA -0.119 4.587 4.640 0.110 0.000 0.205 38 D C 2.073 178.506 176.300 0.222 0.000 0.970 38 D CA 0.459 54.574 54.000 0.191 0.000 0.851 38 D CB -0.187 40.707 40.800 0.156 0.000 0.943 38 D HN 0.244 nan 8.370 nan 0.000 0.488 39 V N 0.583 120.691 119.914 0.324 0.000 2.407 39 V HA -0.171 4.015 4.120 0.110 0.000 0.245 39 V C 2.210 178.613 176.094 0.515 0.000 1.041 39 V CA 1.013 63.559 62.300 0.410 0.000 1.040 39 V CB -0.776 31.342 31.823 0.491 0.000 0.671 39 V HN 0.048 nan 8.190 nan 0.000 0.455 40 F N 1.963 122.082 119.950 0.281 0.000 2.126 40 F HA -0.186 4.396 4.527 0.093 0.000 0.299 40 F C 2.303 178.139 175.800 0.062 0.000 1.096 40 F CA 1.257 59.214 58.000 -0.071 0.000 1.255 40 F CB -0.775 38.097 39.000 -0.214 0.000 0.997 40 F HN 0.093 nan 8.300 nan 0.000 0.479 41 A N 0.291 123.127 122.820 0.026 0.000 1.997 41 A HA -0.242 4.144 4.320 0.110 0.000 0.221 41 A C 2.191 179.689 177.584 -0.142 0.000 1.172 41 A CA 1.787 53.769 52.037 -0.091 0.000 0.645 41 A CB -0.674 18.340 19.000 0.023 0.000 0.813 41 A HN 0.349 nan 8.150 nan 0.000 0.454 42 K N -1.408 118.939 120.400 -0.089 0.000 2.504 42 K HA 0.027 4.413 4.320 0.110 0.000 0.195 42 K C 0.368 176.733 176.600 -0.391 0.000 1.036 42 K CA 0.624 56.780 56.287 -0.219 0.000 0.984 42 K CB -0.230 32.135 32.500 -0.225 0.000 0.788 42 K HN 0.630 nan 8.250 nan 0.000 0.488 43 F N 0.542 120.330 119.950 -0.268 0.000 2.664 43 F HA 0.006 4.591 4.527 0.096 0.000 0.303 43 F C 2.029 177.615 175.800 -0.356 0.000 1.092 43 F CA -0.113 57.700 58.000 -0.313 0.000 1.305 43 F CB 0.029 38.868 39.000 -0.267 0.000 1.054 43 F HN -0.064 nan 8.300 nan 0.000 0.565 44 S N -0.358 115.210 115.700 -0.220 0.000 2.402 44 S HA -0.189 4.347 4.470 0.110 0.000 0.233 44 S C 2.407 176.951 174.600 -0.093 0.000 1.030 44 S CA 1.380 59.477 58.200 -0.172 0.000 1.003 44 S CB -1.180 61.929 63.200 -0.151 0.000 0.813 44 S HN 0.397 nan 8.310 nan 0.000 0.477 45 G N 1.794 110.521 108.800 -0.122 0.000 2.404 45 G HA2 -0.065 3.961 3.960 0.110 0.000 0.215 45 G HA3 -0.065 3.961 3.960 0.110 0.000 0.215 45 G C 1.361 176.186 174.900 -0.124 0.000 1.174 45 G CA 0.844 45.879 45.100 -0.107 0.000 0.780 45 G HN 0.485 nan 8.290 nan 0.000 0.537 46 L N -0.670 120.432 121.223 -0.203 0.000 2.083 46 L HA 0.186 4.592 4.340 0.110 0.000 0.209 46 L C 1.842 178.532 176.870 -0.302 0.000 1.083 46 L CA 1.495 56.153 54.840 -0.303 0.000 0.752 46 L CB -0.341 41.451 42.059 -0.445 0.000 0.899 46 L HN 0.148 nan 8.230 nan 0.000 0.433 47 F N -0.185 119.750 119.950 -0.025 0.000 2.727 47 F HA 0.268 4.855 4.527 0.101 0.000 0.302 47 F C 1.450 177.240 175.800 -0.017 0.000 1.097 47 F CA -0.085 57.904 58.000 -0.018 0.000 1.330 47 F CB -0.730 38.254 39.000 -0.027 0.000 1.084 47 F HN -0.015 nan 8.300 nan 0.000 0.578 48 S N 0.464 116.220 115.700 0.094 0.000 3.706 48 S HA -0.114 4.422 4.470 0.110 0.000 0.363 48 S C 1.530 176.168 174.600 0.064 0.000 0.999 48 S CA 0.642 58.876 58.200 0.057 0.000 1.143 48 S CB -1.768 61.463 63.200 0.052 0.000 0.902 48 S HN 1.064 nan 8.310 nan 0.000 0.476 49 G N -0.611 108.224 108.800 0.058 0.000 2.184 49 G HA2 -0.085 3.941 3.960 0.110 0.000 0.264 49 G HA3 -0.085 3.941 3.960 0.110 0.000 0.264 49 G C 0.319 175.268 174.900 0.081 0.000 0.975 49 G CA 0.501 45.630 45.100 0.049 0.000 0.642 49 G HN 2.031 nan 8.290 nan 0.000 0.536 50 A N 0.207 123.095 122.820 0.114 0.000 2.483 50 A HA 0.737 5.124 4.320 0.110 0.000 0.238 50 A C 1.093 178.760 177.584 0.140 0.000 1.070 50 A CA 1.063 53.160 52.037 0.101 0.000 0.770 50 A CB 0.303 19.355 19.000 0.087 0.000 1.008 50 A HN 2.118 nan 8.150 nan 0.000 0.497 51 A N 1.103 123.967 122.820 0.072 0.000 2.407 51 A HA 0.328 4.715 4.320 0.110 0.000 0.248 51 A C 1.458 178.992 177.584 -0.084 0.000 1.082 51 A CA 0.285 52.348 52.037 0.043 0.000 0.785 51 A CB 0.152 19.143 19.000 -0.016 0.000 1.020 51 A HN 1.050 nan 8.150 nan 0.000 0.489 52 K N 1.795 121.976 120.400 -0.366 0.000 2.074 52 K HA -0.192 4.195 4.320 0.110 0.000 0.209 52 K C 1.727 178.069 176.600 -0.429 0.000 1.048 52 K CA 2.032 57.790 56.287 -0.881 0.000 0.926 52 K CB -0.543 31.240 32.500 -1.194 0.000 0.713 52 K HN 0.829 nan 8.250 nan 0.000 0.444 53 G N -0.067 108.570 108.800 -0.273 0.000 2.470 53 G HA2 -0.246 3.780 3.960 0.110 0.000 0.220 53 G HA3 -0.246 3.780 3.960 0.110 0.000 0.220 53 G C 1.393 176.207 174.900 -0.144 0.000 1.121 53 G CA 1.379 46.373 45.100 -0.177 0.000 0.766 53 G HN 0.580 nan 8.290 nan 0.000 0.553 54 T N -1.478 112.991 114.554 -0.143 0.000 3.107 54 T HA 0.125 4.541 4.350 0.110 0.000 0.249 54 T C 2.144 176.762 174.700 -0.137 0.000 1.096 54 T CA 0.944 62.978 62.100 -0.109 0.000 1.012 54 T CB 0.321 69.148 68.868 -0.069 0.000 0.977 54 T HN 0.370 nan 8.240 nan 0.000 0.527 55 V N -1.076 118.698 119.914 -0.232 0.000 3.235 55 V HA 0.265 4.451 4.120 0.110 0.000 0.259 55 V C 2.452 178.434 176.094 -0.185 0.000 1.133 55 V CA 0.849 62.953 62.300 -0.326 0.000 1.128 55 V CB -0.703 30.562 31.823 -0.929 0.000 0.757 55 V HN 0.363 nan 8.190 nan 0.000 0.469 56 K N 1.681 122.007 120.400 -0.124 0.000 2.089 56 K HA -0.256 4.130 4.320 0.110 0.000 0.210 56 K C 1.341 177.920 176.600 -0.035 0.000 1.048 56 K CA 2.508 58.754 56.287 -0.068 0.000 0.926 56 K CB -0.271 32.190 32.500 -0.064 0.000 0.714 56 K HN 0.677 nan 8.250 nan 0.000 0.448 57 N N 0.502 119.184 118.700 -0.029 0.000 2.268 57 N HA -0.013 4.793 4.740 0.110 0.000 0.204 57 N C -0.566 174.953 175.510 0.015 0.000 1.124 57 N CA -0.069 52.976 53.050 -0.008 0.000 0.838 57 N CB 0.719 39.199 38.487 -0.012 0.000 0.994 57 N HN 0.269 nan 8.380 nan 0.000 0.489 58 T N -1.823 112.753 114.554 0.035 0.000 2.860 58 T HA 0.137 4.553 4.350 0.110 0.000 0.299 58 T C -1.552 173.196 174.700 0.082 0.000 1.045 58 T CA -1.391 60.755 62.100 0.076 0.000 1.071 58 T CB 1.136 70.090 68.868 0.143 0.000 0.985 58 T HN -0.130 nan 8.240 nan 0.000 0.537 59 P HA 0.012 nan 4.420 nan 0.000 0.219 59 P C 1.168 178.508 177.300 0.066 0.000 1.150 59 P CA 0.832 63.967 63.100 0.058 0.000 0.814 59 P CB 0.127 31.854 31.700 0.045 0.000 0.787 60 E N -0.505 119.753 120.200 0.096 0.000 2.051 60 E HA -0.173 4.243 4.350 0.110 0.000 0.192 60 E C 2.017 178.662 176.600 0.075 0.000 0.991 60 E CA 1.166 57.599 56.400 0.055 0.000 0.799 60 E CB -0.966 28.762 29.700 0.047 0.000 0.748 60 E HN 0.073 nan 8.360 nan 0.000 0.449 61 M N 0.630 120.366 119.600 0.226 0.000 2.106 61 M HA -0.177 4.369 4.480 0.110 0.000 0.259 61 M C 1.986 178.295 176.300 0.015 0.000 1.068 61 M CA 2.078 57.464 55.300 0.144 0.000 1.100 61 M CB -0.569 32.112 32.600 0.134 0.000 1.351 61 M HN 0.102 nan 8.290 nan 0.000 0.404 62 A N -0.467 122.378 122.820 0.042 0.000 1.902 62 A HA 0.082 4.469 4.320 0.110 0.000 0.217 62 A C 2.375 179.999 177.584 0.067 0.000 1.181 62 A CA 2.098 54.162 52.037 0.044 0.000 0.623 62 A CB -1.411 17.616 19.000 0.044 0.000 0.818 62 A HN 0.683 nan 8.150 nan 0.000 0.443 63 A N -1.302 121.549 122.820 0.051 0.000 1.930 63 A HA -0.128 4.258 4.320 0.110 0.000 0.217 63 A C 2.134 179.767 177.584 0.081 0.000 1.175 63 A CA 1.951 54.025 52.037 0.062 0.000 0.627 63 A CB -0.424 18.596 19.000 0.034 0.000 0.815 63 A HN 0.481 nan 8.150 nan 0.000 0.443 64 Q N -0.228 119.582 119.800 0.017 0.000 2.167 64 Q HA 0.071 4.477 4.340 0.110 0.000 0.202 64 Q C 1.977 178.057 176.000 0.134 0.000 0.970 64 Q CA 1.710 57.511 55.803 -0.002 0.000 0.855 64 Q CB -0.552 28.039 28.738 -0.245 0.000 0.911 64 Q HN 0.564 nan 8.270 nan 0.000 0.438 65 A N -0.081 122.831 122.820 0.153 0.000 1.968 65 A HA -0.169 4.217 4.320 0.110 0.000 0.217 65 A C 1.981 179.953 177.584 0.647 0.000 1.169 65 A CA 1.369 53.717 52.037 0.517 0.000 0.638 65 A CB -0.517 18.649 19.000 0.277 0.000 0.812 65 A HN 0.516 nan 8.150 nan 0.000 0.446 66 Q N -0.190 119.842 119.800 0.387 0.000 2.172 66 Q HA -0.104 4.302 4.340 0.110 0.000 0.200 66 Q C 2.006 178.169 176.000 0.271 0.000 0.964 66 Q CA 1.528 57.528 55.803 0.329 0.000 0.855 66 Q CB -0.072 28.787 28.738 0.202 0.000 0.918 66 Q HN 0.596 nan 8.270 nan 0.000 0.444 67 S N 0.390 116.253 115.700 0.271 0.000 2.355 67 S HA -0.124 4.412 4.470 0.110 0.000 0.222 67 S C 1.401 176.138 174.600 0.228 0.000 1.031 67 S CA 1.058 59.385 58.200 0.213 0.000 0.993 67 S CB -0.459 62.876 63.200 0.226 0.000 0.859 67 S HN 0.477 nan 8.310 nan 0.000 0.453 68 F N 2.736 122.838 119.950 0.253 0.000 2.091 68 F HA -0.192 4.397 4.527 0.103 0.000 0.299 68 F C 2.310 178.089 175.800 -0.034 0.000 1.103 68 F CA 1.986 60.107 58.000 0.201 0.000 1.228 68 F CB -0.253 39.053 39.000 0.509 0.000 0.984 68 F HN 0.070 nan 8.300 nan 0.000 0.477 69 K N -0.129 120.413 120.400 0.238 0.000 2.097 69 K HA -0.096 4.290 4.320 0.110 0.000 0.206 69 K C 2.256 178.806 176.600 -0.084 0.000 1.049 69 K CA 1.435 57.699 56.287 -0.039 0.000 0.933 69 K CB -0.772 31.608 32.500 -0.200 0.000 0.717 69 K HN 0.390 nan 8.250 nan 0.000 0.442 70 G N 1.318 110.079 108.800 -0.065 0.000 2.421 70 G HA2 -0.185 3.841 3.960 0.110 0.000 0.217 70 G HA3 -0.185 3.841 3.960 0.110 0.000 0.217 70 G C 1.342 176.080 174.900 -0.270 0.000 1.143 70 G CA 0.484 45.520 45.100 -0.106 0.000 0.784 70 G HN 0.284 nan 8.290 nan 0.000 0.541 71 L N 0.825 121.784 121.223 -0.441 0.000 2.049 71 L HA 0.152 4.558 4.340 0.110 0.000 0.203 71 L C 2.907 179.187 176.870 -0.982 0.000 1.074 71 L CA 1.229 55.603 54.840 -0.776 0.000 0.749 71 L CB -0.751 40.711 42.059 -0.996 0.000 0.907 71 L HN 0.055 nan 8.230 nan 0.000 0.439 72 V N -0.304 119.042 119.914 -0.948 0.000 2.324 72 V HA -0.323 3.863 4.120 0.110 0.000 0.250 72 V C 2.620 178.319 176.094 -0.657 0.000 1.060 72 V CA 2.003 63.799 62.300 -0.840 0.000 1.042 72 V CB -1.088 30.027 31.823 -1.181 0.000 0.650 72 V HN 0.518 nan 8.190 nan 0.000 0.450 73 S N -0.152 115.296 115.700 -0.420 0.000 2.382 73 S HA -0.211 4.325 4.470 0.110 0.000 0.228 73 S C 1.967 176.479 174.600 -0.146 0.000 1.027 73 S CA 1.436 59.553 58.200 -0.137 0.000 0.991 73 S CB -0.520 62.742 63.200 0.103 0.000 0.823 73 S HN 0.622 nan 8.310 nan 0.000 0.469 74 N N 0.104 118.670 118.700 -0.223 0.000 2.084 74 N HA -0.108 4.698 4.740 0.110 0.000 0.190 74 N C 1.452 176.923 175.510 -0.065 0.000 1.030 74 N CA 1.157 54.108 53.050 -0.166 0.000 0.849 74 N CB -0.167 38.150 38.487 -0.282 0.000 1.012 74 N HN 0.453 nan 8.380 nan 0.000 0.423 75 W N 1.347 122.512 121.300 -0.225 0.000 2.358 75 W HA -0.040 4.682 4.660 0.103 0.000 0.303 75 W C 2.285 178.671 176.519 -0.221 0.000 1.208 75 W CA 0.263 57.472 57.345 -0.227 0.000 1.274 75 W CB -1.117 28.174 29.460 -0.282 0.000 1.138 75 W HN -0.121 nan 8.180 nan 0.000 0.515 76 V N 0.332 120.226 119.914 -0.034 0.000 2.626 76 V HA -0.213 3.973 4.120 0.110 0.000 0.252 76 V C 1.556 177.626 176.094 -0.041 0.000 1.067 76 V CA 1.891 64.134 62.300 -0.094 0.000 1.081 76 V CB -0.690 31.041 31.823 -0.154 0.000 0.686 76 V HN -0.043 nan 8.190 nan 0.000 0.468 77 D N 0.055 120.445 120.400 -0.017 0.000 2.363 77 D HA -0.005 4.701 4.640 0.110 0.000 0.220 77 D C 1.082 177.377 176.300 -0.009 0.000 0.994 77 D CA 0.574 54.573 54.000 -0.002 0.000 0.890 77 D CB -0.028 40.773 40.800 0.003 0.000 0.906 77 D HN 0.397 nan 8.370 nan 0.000 0.530 78 N N 0.063 118.756 118.700 -0.011 0.000 2.377 78 N HA 0.132 4.938 4.740 0.110 0.000 0.259 78 N C 1.330 176.818 175.510 -0.037 0.000 1.332 78 N CA -0.027 53.015 53.050 -0.012 0.000 0.877 78 N CB 0.980 39.475 38.487 0.013 0.000 1.299 78 N HN 0.132 nan 8.380 nan 0.000 0.501 79 L N -0.091 121.096 121.223 -0.060 0.000 2.265 79 L HA -0.082 4.324 4.340 0.110 0.000 0.215 79 L C 0.745 177.567 176.870 -0.081 0.000 1.117 79 L CA 1.145 55.928 54.840 -0.094 0.000 0.782 79 L CB 0.069 42.056 42.059 -0.121 0.000 0.914 79 L HN -0.081 nan 8.230 nan 0.000 0.441 80 D N -0.708 119.657 120.400 -0.058 0.000 2.325 80 D HA 0.016 4.722 4.640 0.110 0.000 0.225 80 D C 0.265 176.540 176.300 -0.042 0.000 1.096 80 D CA 0.363 54.333 54.000 -0.050 0.000 0.844 80 D CB -0.011 40.766 40.800 -0.038 0.000 0.925 80 D HN 0.060 nan 8.370 nan 0.000 0.513 81 N N 0.337 119.012 118.700 -0.041 0.000 2.804 81 N HA 0.232 5.038 4.740 0.110 0.000 0.251 81 N C 0.668 176.158 175.510 -0.033 0.000 1.250 81 N CA -0.305 52.728 53.050 -0.030 0.000 0.820 81 N CB 0.923 39.399 38.487 -0.018 0.000 1.156 81 N HN -0.152 nan 8.380 nan 0.000 0.512 82 A N 1.712 124.508 122.820 -0.041 0.000 1.940 82 A HA -0.046 4.341 4.320 0.110 0.000 0.219 82 A C 1.969 179.536 177.584 -0.028 0.000 1.176 82 A CA 1.998 54.007 52.037 -0.046 0.000 0.631 82 A CB -0.897 18.073 19.000 -0.049 0.000 0.814 82 A HN 0.567 nan 8.150 nan 0.000 0.446 83 G N -0.530 108.260 108.800 -0.018 0.000 2.440 83 G HA2 -0.038 3.988 3.960 0.110 0.000 0.218 83 G HA3 -0.038 3.988 3.960 0.110 0.000 0.218 83 G C 1.748 176.651 174.900 0.006 0.000 1.154 83 G CA 1.560 46.656 45.100 -0.006 0.000 0.767 83 G HN 0.825 nan 8.290 nan 0.000 0.552 84 A N 0.510 123.334 122.820 0.007 0.000 1.898 84 A HA 0.139 4.525 4.320 0.110 0.000 0.216 84 A C 2.456 180.069 177.584 0.049 0.000 1.181 84 A CA 1.235 53.286 52.037 0.024 0.000 0.620 84 A CB -0.418 18.593 19.000 0.018 0.000 0.819 84 A HN 0.346 nan 8.150 nan 0.000 0.442 85 L N -0.680 120.562 121.223 0.032 0.000 2.012 85 L HA -0.246 4.160 4.340 0.110 0.000 0.210 85 L C 2.689 179.585 176.870 0.043 0.000 1.073 85 L CA 1.841 56.702 54.840 0.035 0.000 0.748 85 L CB -0.638 41.376 42.059 -0.076 0.000 0.891 85 L HN 0.480 nan 8.230 nan 0.000 0.431 86 E N -0.025 120.184 120.200 0.015 0.000 2.058 86 E HA -0.213 4.203 4.350 0.110 0.000 0.194 86 E C 2.143 178.783 176.600 0.067 0.000 0.997 86 E CA 1.276 57.692 56.400 0.026 0.000 0.801 86 E CB -0.245 29.460 29.700 0.009 0.000 0.746 86 E HN 0.580 nan 8.360 nan 0.000 0.450 87 G N 0.873 109.712 108.800 0.065 0.000 2.421 87 G HA2 -0.279 3.747 3.960 0.110 0.000 0.216 87 G HA3 -0.279 3.747 3.960 0.110 0.000 0.216 87 G C 1.494 176.464 174.900 0.116 0.000 1.171 87 G CA 0.447 45.591 45.100 0.074 0.000 0.775 87 G HN 0.152 nan 8.290 nan 0.000 0.543 88 Q N -0.089 119.801 119.800 0.150 0.000 2.084 88 Q HA -0.100 4.306 4.340 0.110 0.000 0.202 88 Q C 2.821 179.021 176.000 0.334 0.000 0.978 88 Q CA 1.130 57.053 55.803 0.201 0.000 0.844 88 Q CB -0.848 28.014 28.738 0.207 0.000 0.898 88 Q HN 0.509 nan 8.270 nan 0.000 0.426 89 C N 0.755 120.268 119.300 0.355 0.000 2.411 89 C HA -0.133 4.393 4.460 0.110 0.000 0.279 89 C C 2.749 177.930 174.990 0.319 0.000 1.288 89 C CA 0.790 60.032 59.018 0.373 0.000 1.764 89 C CB -0.667 27.166 27.740 0.156 0.000 1.974 89 C HN 0.494 nan 8.230 nan 0.000 0.498 90 K N 0.352 120.873 120.400 0.201 0.000 2.057 90 K HA -0.122 4.264 4.320 0.110 0.000 0.206 90 K C 1.978 178.667 176.600 0.148 0.000 1.050 90 K CA 1.704 58.077 56.287 0.143 0.000 0.935 90 K CB -0.221 32.335 32.500 0.093 0.000 0.715 90 K HN 0.419 nan 8.250 nan 0.000 0.439 91 T N 0.666 115.320 114.554 0.167 0.000 2.708 91 T HA -0.152 4.265 4.350 0.110 0.000 0.266 91 T C 1.384 176.206 174.700 0.203 0.000 1.037 91 T CA 1.405 63.593 62.100 0.147 0.000 1.146 91 T CB -0.401 68.545 68.868 0.131 0.000 0.865 91 T HN 0.275 nan 8.240 nan 0.000 0.435 92 F N 2.480 122.514 119.950 0.140 0.000 2.095 92 F HA -0.079 4.513 4.527 0.109 0.000 0.298 92 F C 2.440 178.376 175.800 0.226 0.000 1.104 92 F CA 1.176 59.292 58.000 0.194 0.000 1.232 92 F CB -0.823 38.314 39.000 0.227 0.000 0.987 92 F HN 0.141 nan 8.300 nan 0.000 0.475 93 A N 0.527 123.360 122.820 0.022 0.000 1.902 93 A HA -0.024 4.362 4.320 0.110 0.000 0.217 93 A C 2.445 179.991 177.584 -0.063 0.000 1.181 93 A CA 1.882 53.851 52.037 -0.114 0.000 0.623 93 A CB -1.631 17.394 19.000 0.042 0.000 0.818 93 A HN 0.570 nan 8.150 nan 0.000 0.443 94 A N 0.391 123.213 122.820 0.003 0.000 1.883 94 A HA -0.245 4.141 4.320 0.110 0.000 0.217 94 A C 1.907 179.474 177.584 -0.029 0.000 1.186 94 A CA 1.835 53.870 52.037 -0.003 0.000 0.624 94 A CB -0.939 18.072 19.000 0.018 0.000 0.822 94 A HN 0.733 nan 8.150 nan 0.000 0.444 95 N N -1.538 117.149 118.700 -0.022 0.000 2.120 95 N HA -0.165 4.641 4.740 0.110 0.000 0.188 95 N C 1.661 177.061 175.510 -0.183 0.000 1.024 95 N CA 1.454 54.455 53.050 -0.081 0.000 0.852 95 N CB -0.275 38.179 38.487 -0.055 0.000 1.003 95 N HN 0.660 nan 8.380 nan 0.000 0.424 96 H N 0.360 119.288 119.070 -0.236 0.000 2.395 96 H HA 0.051 4.668 4.556 0.101 0.000 0.299 96 H C 1.894 177.122 175.328 -0.167 0.000 1.070 96 H CA 0.877 56.780 56.048 -0.241 0.000 1.356 96 H CB 0.108 29.622 29.762 -0.414 0.000 1.401 96 H HN -0.067 nan 8.280 nan 0.000 0.524 97 K N 1.426 121.799 120.400 -0.044 0.000 2.063 97 K HA -0.028 4.358 4.320 0.110 0.000 0.208 97 K C 2.090 178.659 176.600 -0.051 0.000 1.048 97 K CA 1.337 57.600 56.287 -0.040 0.000 0.928 97 K CB -0.708 31.772 32.500 -0.032 0.000 0.713 97 K HN 0.293 nan 8.250 nan 0.000 0.442 98 A N 0.420 123.200 122.820 -0.066 0.000 2.178 98 A HA -0.112 4.274 4.320 0.110 0.000 0.218 98 A C 1.730 179.263 177.584 -0.085 0.000 1.157 98 A CA 1.302 53.297 52.037 -0.069 0.000 0.689 98 A CB -0.357 18.600 19.000 -0.072 0.000 0.787 98 A HN 0.355 nan 8.150 nan 0.000 0.465 99 R N -1.545 118.890 120.500 -0.107 0.000 2.359 99 R HA 0.273 4.680 4.340 0.110 0.000 0.231 99 R C 1.111 177.357 176.300 -0.090 0.000 0.913 99 R CA 0.487 56.513 56.100 -0.123 0.000 1.075 99 R CB 0.110 30.297 30.300 -0.187 0.000 1.087 99 R HN 0.585 nan 8.270 nan 0.000 0.515 100 G N 1.504 110.267 108.800 -0.061 0.000 2.147 100 G HA2 -0.280 3.746 3.960 0.110 0.000 0.244 100 G HA3 -0.280 3.746 3.960 0.110 0.000 0.244 100 G C 0.099 174.983 174.900 -0.027 0.000 1.005 100 G CA -0.167 44.909 45.100 -0.040 0.000 0.713 100 G HN 0.251 nan 8.290 nan 0.000 0.515 101 I N 1.877 122.432 120.570 -0.024 0.000 2.365 101 I HA 0.414 4.650 4.170 0.110 0.000 0.291 101 I C 1.230 177.356 176.117 0.016 0.000 1.004 101 I CA -0.049 61.255 61.300 0.006 0.000 1.311 101 I CB 1.497 39.516 38.000 0.033 0.000 1.401 101 I HN 0.355 nan 8.210 nan 0.000 0.491 102 S N 4.807 120.524 115.700 0.029 0.000 2.632 102 S HA 0.434 4.970 4.470 0.110 0.000 0.271 102 S C 1.105 175.730 174.600 0.042 0.000 1.260 102 S CA -0.209 58.009 58.200 0.031 0.000 1.010 102 S CB 1.752 64.973 63.200 0.035 0.000 0.965 102 S HN 0.724 nan 8.310 nan 0.000 0.534 103 A N 2.308 125.153 122.820 0.042 0.000 1.940 103 A HA 0.107 4.493 4.320 0.110 0.000 0.219 103 A C 2.165 179.794 177.584 0.077 0.000 1.176 103 A CA 1.770 53.843 52.037 0.061 0.000 0.631 103 A CB -1.792 17.239 19.000 0.052 0.000 0.814 103 A HN 1.195 nan 8.150 nan 0.000 0.446 104 G N -0.890 107.947 108.800 0.062 0.000 2.422 104 G HA2 -0.241 3.785 3.960 0.110 0.000 0.218 104 G HA3 -0.241 3.785 3.960 0.110 0.000 0.218 104 G C 1.593 176.525 174.900 0.053 0.000 1.146 104 G CA 1.016 46.153 45.100 0.062 0.000 0.769 104 G HN 0.653 nan 8.290 nan 0.000 0.547 105 Q N -0.327 119.504 119.800 0.051 0.000 2.119 105 Q HA 0.104 4.511 4.340 0.110 0.000 0.201 105 Q C 2.644 178.683 176.000 0.064 0.000 0.972 105 Q CA 0.633 56.457 55.803 0.036 0.000 0.847 105 Q CB -0.210 28.568 28.738 0.067 0.000 0.903 105 Q HN 0.435 nan 8.270 nan 0.000 0.433 106 L N 0.383 121.670 121.223 0.105 0.000 2.046 106 L HA -0.212 4.194 4.340 0.110 0.000 0.208 106 L C 2.402 179.396 176.870 0.206 0.000 1.077 106 L CA 1.292 56.222 54.840 0.150 0.000 0.747 106 L CB -0.367 41.813 42.059 0.202 0.000 0.896 106 L HN 0.293 nan 8.230 nan 0.000 0.432 107 E N 0.328 120.658 120.200 0.218 0.000 2.110 107 E HA -0.225 4.192 4.350 0.110 0.000 0.193 107 E C 2.210 178.927 176.600 0.195 0.000 0.988 107 E CA 1.237 57.791 56.400 0.257 0.000 0.804 107 E CB 0.006 29.800 29.700 0.157 0.000 0.745 107 E HN 0.433 nan 8.360 nan 0.000 0.458 108 A N 0.911 123.768 122.820 0.062 0.000 1.902 108 A HA -0.113 4.273 4.320 0.110 0.000 0.217 108 A C 2.390 179.995 177.584 0.036 0.000 1.181 108 A CA 1.779 53.780 52.037 -0.060 0.000 0.623 108 A CB -0.843 17.840 19.000 -0.529 0.000 0.818 108 A HN 0.412 nan 8.150 nan 0.000 0.443 109 A N -1.143 121.713 122.820 0.060 0.000 1.902 109 A HA 0.002 4.388 4.320 0.110 0.000 0.217 109 A C 1.920 179.628 177.584 0.206 0.000 1.181 109 A CA 1.534 53.645 52.037 0.123 0.000 0.623 109 A CB -0.738 18.334 19.000 0.121 0.000 0.818 109 A HN 0.443 nan 8.150 nan 0.000 0.443 110 F N 0.003 120.083 119.950 0.218 0.000 2.171 110 F HA -0.080 4.513 4.527 0.110 0.000 0.300 110 F C 2.224 178.144 175.800 0.199 0.000 1.090 110 F CA 1.723 59.844 58.000 0.202 0.000 1.293 110 F CB -0.281 38.799 39.000 0.133 0.000 1.013 110 F HN 0.178 nan 8.300 nan 0.000 0.486 111 K N 0.271 120.885 120.400 0.356 0.000 2.002 111 K HA -0.139 4.247 4.320 0.110 0.000 0.209 111 K C 2.034 178.797 176.600 0.270 0.000 1.048 111 K CA 1.487 57.938 56.287 0.273 0.000 0.930 111 K CB -0.387 32.248 32.500 0.224 0.000 0.714 111 K HN 0.039 nan 8.250 nan 0.000 0.438 112 V N 1.420 121.497 119.914 0.271 0.000 2.332 112 V HA -0.250 3.936 4.120 0.110 0.000 0.248 112 V C 2.232 178.540 176.094 0.357 0.000 1.055 112 V CA 1.703 64.162 62.300 0.264 0.000 1.038 112 V CB -0.494 31.428 31.823 0.166 0.000 0.651 112 V HN 0.377 nan 8.190 nan 0.000 0.450 113 L N 1.160 122.630 121.223 0.412 0.000 2.083 113 L HA -0.151 4.255 4.340 0.110 0.000 0.209 113 L C 2.685 179.643 176.870 0.148 0.000 1.083 113 L CA 2.483 57.469 54.840 0.244 0.000 0.752 113 L CB -0.730 41.387 42.059 0.098 0.000 0.899 113 L HN 0.513 nan 8.230 nan 0.000 0.433 114 S N -1.078 114.764 115.700 0.236 0.000 2.368 114 S HA -0.090 4.446 4.470 0.110 0.000 0.225 114 S C 2.138 176.842 174.600 0.175 0.000 1.030 114 S CA 0.819 59.161 58.200 0.238 0.000 0.999 114 S CB -1.697 61.698 63.200 0.326 0.000 0.844 114 S HN 0.488 nan 8.310 nan 0.000 0.459 115 G N 0.633 109.554 108.800 0.201 0.000 2.418 115 G HA2 -0.148 3.878 3.960 0.110 0.000 0.217 115 G HA3 -0.148 3.878 3.960 0.110 0.000 0.217 115 G C 1.215 176.228 174.900 0.189 0.000 1.158 115 G CA 0.754 45.959 45.100 0.175 0.000 0.771 115 G HN 0.522 nan 8.290 nan 0.000 0.545 116 F N 0.793 120.792 119.950 0.083 0.000 2.216 116 F HA 0.039 4.635 4.527 0.114 0.000 0.300 116 F C 2.468 178.316 175.800 0.081 0.000 1.085 116 F CA 1.078 59.140 58.000 0.102 0.000 1.326 116 F CB 0.136 39.260 39.000 0.206 0.000 1.027 116 F HN -0.007 nan 8.300 nan 0.000 0.497 117 M N 0.186 119.889 119.600 0.171 0.000 2.630 117 M HA -0.114 4.432 4.480 0.110 0.000 0.254 117 M C 1.751 178.087 176.300 0.060 0.000 1.092 117 M CA 1.038 56.353 55.300 0.026 0.000 1.087 117 M CB -0.981 31.216 32.600 -0.671 0.000 1.453 117 M HN 0.168 nan 8.290 nan 0.000 0.509 118 K N -0.417 120.001 120.400 0.031 0.000 2.147 118 K HA -0.062 4.325 4.320 0.110 0.000 0.205 118 K C 1.986 178.538 176.600 -0.081 0.000 1.049 118 K CA 1.175 57.471 56.287 0.015 0.000 0.936 118 K CB -0.091 32.416 32.500 0.012 0.000 0.722 118 K HN 0.220 nan 8.250 nan 0.000 0.446 119 S N 0.282 115.852 115.700 -0.217 0.000 2.442 119 S HA -0.103 4.433 4.470 0.110 0.000 0.236 119 S C 0.783 174.961 174.600 -0.704 0.000 1.007 119 S CA 1.009 58.916 58.200 -0.488 0.000 0.965 119 S CB -0.111 62.645 63.200 -0.740 0.000 0.773 119 S HN 0.302 nan 8.310 nan 0.000 0.504 120 Y N 0.505 120.777 120.300 -0.047 0.000 2.658 120 Y HA 0.408 5.023 4.550 0.109 0.000 0.276 120 Y C 1.521 177.454 175.900 0.055 0.000 1.167 120 Y CA -0.329 57.773 58.100 0.003 0.000 1.230 120 Y CB 0.035 38.508 38.460 0.021 0.000 1.144 120 Y HN 0.235 nan 8.280 nan 0.000 0.529 121 G N -0.257 108.588 108.800 0.077 0.000 2.143 121 G HA2 -0.240 3.786 3.960 0.110 0.000 0.249 121 G HA3 -0.240 3.786 3.960 0.110 0.000 0.249 121 G C 0.680 175.690 174.900 0.185 0.000 0.981 121 G CA -0.102 45.062 45.100 0.105 0.000 0.665 121 G HN 0.745 nan 8.290 nan 0.000 0.528 122 G N -0.133 108.813 108.800 0.243 0.000 2.406 122 G HA2 0.442 4.468 3.960 0.110 0.000 0.251 122 G HA3 0.442 4.468 3.960 0.110 0.000 0.251 122 G C -0.242 174.846 174.900 0.312 0.000 1.271 122 G CA 0.503 45.841 45.100 0.396 0.000 0.859 122 G HN 0.366 nan 8.290 nan 0.000 0.540 123 D N 0.992 121.592 120.400 0.333 0.000 2.316 123 D HA 0.034 4.740 4.640 0.110 0.000 0.245 123 D C 1.208 177.686 176.300 0.297 0.000 1.171 123 D CA -0.436 53.700 54.000 0.228 0.000 0.856 123 D CB 1.274 42.160 40.800 0.144 0.000 1.090 123 D HN 0.568 nan 8.370 nan 0.000 0.476 124 E N 2.342 122.680 120.200 0.231 0.000 2.153 124 E HA -0.144 4.272 4.350 0.110 0.000 0.194 124 E C 1.697 178.420 176.600 0.204 0.000 0.988 124 E CA 1.230 57.776 56.400 0.243 0.000 0.811 124 E CB -0.073 29.727 29.700 0.167 0.000 0.746 124 E HN 0.697 nan 8.360 nan 0.000 0.466 125 G N 0.446 109.327 108.800 0.135 0.000 2.408 125 G HA2 -0.203 3.823 3.960 0.110 0.000 0.217 125 G HA3 -0.203 3.823 3.960 0.110 0.000 0.217 125 G C 1.620 176.552 174.900 0.053 0.000 1.150 125 G CA 0.686 45.835 45.100 0.082 0.000 0.776 125 G HN 0.392 nan 8.290 nan 0.000 0.542 126 A N 0.251 123.100 122.820 0.048 0.000 1.902 126 A HA -0.021 4.365 4.320 0.110 0.000 0.217 126 A C 2.162 179.656 177.584 -0.149 0.000 1.181 126 A CA 1.403 53.401 52.037 -0.065 0.000 0.623 126 A CB -0.678 18.262 19.000 -0.099 0.000 0.818 126 A HN 0.482 nan 8.150 nan 0.000 0.443 127 W N 0.338 121.658 121.300 0.032 0.000 2.358 127 W HA -0.094 4.631 4.660 0.108 0.000 0.303 127 W C 2.596 179.111 176.519 -0.006 0.000 1.208 127 W CA 1.929 59.296 57.345 0.037 0.000 1.274 127 W CB -0.728 28.797 29.460 0.108 0.000 1.138 127 W HN 0.247 nan 8.180 nan 0.000 0.515 128 T N -0.208 114.443 114.554 0.162 0.000 2.821 128 T HA -0.146 4.270 4.350 0.110 0.000 0.267 128 T C 1.948 176.624 174.700 -0.041 0.000 1.046 128 T CA 1.568 63.711 62.100 0.071 0.000 1.139 128 T CB -0.638 68.280 68.868 0.083 0.000 0.871 128 T HN 0.185 nan 8.240 nan 0.000 0.454 129 A N 0.916 123.694 122.820 -0.069 0.000 1.898 129 A HA 0.008 4.394 4.320 0.110 0.000 0.216 129 A C 2.567 180.033 177.584 -0.196 0.000 1.181 129 A CA 1.035 53.000 52.037 -0.120 0.000 0.620 129 A CB -0.955 17.977 19.000 -0.113 0.000 0.819 129 A HN 0.334 nan 8.150 nan 0.000 0.442 130 V N -0.072 119.694 119.914 -0.246 0.000 2.343 130 V HA -0.256 3.930 4.120 0.110 0.000 0.247 130 V C 3.043 178.874 176.094 -0.438 0.000 1.051 130 V CA 1.962 64.056 62.300 -0.343 0.000 1.036 130 V CB -1.072 30.490 31.823 -0.435 0.000 0.654 130 V HN 0.613 nan 8.190 nan 0.000 0.451 131 A N 0.240 122.803 122.820 -0.427 0.000 1.930 131 A HA -0.060 4.327 4.320 0.110 0.000 0.217 131 A C 2.402 179.650 177.584 -0.561 0.000 1.175 131 A CA 1.823 53.411 52.037 -0.748 0.000 0.627 131 A CB -1.108 17.580 19.000 -0.520 0.000 0.815 131 A HN 0.526 nan 8.150 nan 0.000 0.443 132 G N -0.522 108.088 108.800 -0.317 0.000 2.402 132 G HA2 0.032 4.058 3.960 0.110 0.000 0.216 132 G HA3 0.032 4.058 3.960 0.110 0.000 0.216 132 G C 1.729 176.482 174.900 -0.245 0.000 1.162 132 G CA 1.368 46.334 45.100 -0.223 0.000 0.777 132 G HN 0.757 nan 8.290 nan 0.000 0.539 133 A N 0.614 123.270 122.820 -0.272 0.000 1.898 133 A HA 0.118 4.504 4.320 0.110 0.000 0.216 133 A C 2.441 179.837 177.584 -0.313 0.000 1.181 133 A CA 1.217 53.102 52.037 -0.253 0.000 0.620 133 A CB -0.419 18.433 19.000 -0.246 0.000 0.819 133 A HN 0.343 nan 8.150 nan 0.000 0.442 134 L N -1.045 119.898 121.223 -0.466 0.000 2.012 134 L HA -0.222 4.184 4.340 0.110 0.000 0.210 134 L C 2.757 179.410 176.870 -0.361 0.000 1.073 134 L CA 1.221 55.727 54.840 -0.556 0.000 0.748 134 L CB -0.530 40.972 42.059 -0.929 0.000 0.891 134 L HN 0.319 nan 8.230 nan 0.000 0.431 135 M N -0.333 119.068 119.600 -0.332 0.000 2.279 135 M HA -0.105 4.441 4.480 0.110 0.000 0.264 135 M C 2.290 178.534 176.300 -0.093 0.000 1.062 135 M CA 1.622 56.837 55.300 -0.142 0.000 1.099 135 M CB -1.639 30.898 32.600 -0.105 0.000 1.394 135 M HN 0.331 nan 8.290 nan 0.000 0.426 136 G N -0.368 108.356 108.800 -0.127 0.000 2.448 136 G HA2 -0.167 3.859 3.960 0.110 0.000 0.218 136 G HA3 -0.167 3.859 3.960 0.110 0.000 0.218 136 G C 1.516 176.373 174.900 -0.071 0.000 1.135 136 G CA 0.427 45.475 45.100 -0.087 0.000 0.784 136 G HN 0.495 nan 8.290 nan 0.000 0.543 137 E N -0.468 119.676 120.200 -0.093 0.000 2.250 137 E HA 0.170 4.587 4.350 0.110 0.000 0.192 137 E C 2.258 178.853 176.600 -0.008 0.000 0.986 137 E CA -0.000 56.365 56.400 -0.059 0.000 0.849 137 E CB 0.140 29.790 29.700 -0.083 0.000 0.797 137 E HN 0.447 nan 8.360 nan 0.000 0.482 138 I N 0.655 121.231 120.570 0.009 0.000 2.400 138 I HA -0.144 4.092 4.170 0.110 0.000 0.248 138 I C 2.366 178.517 176.117 0.058 0.000 1.109 138 I CA 0.709 62.059 61.300 0.082 0.000 1.425 138 I CB 0.040 38.141 38.000 0.167 0.000 1.094 138 I HN 0.042 nan 8.210 nan 0.000 0.425 139 E N 1.304 121.526 120.200 0.036 0.000 2.097 139 E HA -0.226 4.190 4.350 0.110 0.000 0.196 139 E C -0.790 175.823 176.600 0.020 0.000 1.000 139 E CA 1.653 58.070 56.400 0.029 0.000 0.804 139 E CB -0.636 29.074 29.700 0.017 0.000 0.740 139 E HN 0.331 nan 8.360 nan 0.000 0.454 140 P HA -0.099 nan 4.420 nan 0.000 0.228 140 P C -0.107 177.202 177.300 0.015 0.000 1.151 140 P CA 1.141 64.247 63.100 0.010 0.000 0.770 140 P CB 0.147 31.850 31.700 0.005 0.000 0.786 141 D N -2.332 118.082 120.400 0.023 0.000 2.395 141 D HA 0.137 4.843 4.640 0.110 0.000 0.213 141 D C 0.789 177.098 176.300 0.015 0.000 1.110 141 D CA 0.371 54.384 54.000 0.022 0.000 0.835 141 D CB 0.376 41.197 40.800 0.036 0.000 0.965 141 D HN 0.131 nan 8.370 nan 0.000 0.505 142 M N 0.000 119.609 119.600 0.015 0.000 2.572 142 M HA 0.000 4.546 4.480 0.110 0.000 0.227 142 M CA 0.000 55.305 55.300 0.009 0.000 0.988 142 M CB 0.000 32.609 32.600 0.015 0.000 1.302 142 M HN 0.000 nan 8.290 nan 0.000 0.411