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 1iq5_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKDTDSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMTA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.908 176.870 0.064 0.000 1.165 4 L CA 0.000 54.885 54.840 0.074 0.000 0.813 4 L CB 0.000 42.103 42.059 0.073 0.000 0.961 5 T N -0.711 113.884 114.554 0.068 0.000 2.942 5 T HA 0.489 4.852 4.350 0.023 0.000 0.289 5 T C 0.648 175.379 174.700 0.051 0.000 1.044 5 T CA -0.089 62.039 62.100 0.046 0.000 1.023 5 T CB 1.960 70.844 68.868 0.027 0.000 1.123 5 T HN 0.683 nan 8.240 nan 0.000 0.512 6 E N 0.153 120.375 120.200 0.036 0.000 2.106 6 E HA -0.159 4.205 4.350 0.023 0.000 0.192 6 E C 1.500 178.113 176.600 0.023 0.000 0.984 6 E CA 1.236 57.657 56.400 0.036 0.000 0.806 6 E CB -0.035 29.680 29.700 0.024 0.000 0.750 6 E HN 0.755 nan 8.360 nan 0.000 0.458 7 E N 0.323 120.524 120.200 0.003 0.000 2.204 7 E HA -0.193 4.171 4.350 0.023 0.000 0.194 7 E C 1.901 178.460 176.600 -0.070 0.000 0.989 7 E CA 0.936 57.322 56.400 -0.023 0.000 0.824 7 E CB -0.093 29.592 29.700 -0.025 0.000 0.756 7 E HN 0.250 nan 8.360 nan 0.000 0.477 8 Q N -0.097 119.662 119.800 -0.069 0.000 2.016 8 Q HA -0.097 4.256 4.340 0.023 0.000 0.200 8 Q C 1.871 177.750 176.000 -0.201 0.000 0.978 8 Q CA 1.100 56.785 55.803 -0.196 0.000 0.833 8 Q CB 0.045 28.772 28.738 -0.018 0.000 0.895 8 Q HN 0.209 nan 8.270 nan 0.000 0.427 9 I N 0.637 121.265 120.570 0.097 0.000 2.163 9 I HA -0.274 3.910 4.170 0.023 0.000 0.243 9 I C 2.265 178.498 176.117 0.193 0.000 1.085 9 I CA 1.623 63.088 61.300 0.275 0.000 1.347 9 I CB -1.877 36.250 38.000 0.212 0.000 1.044 9 I HN 0.229 nan 8.210 nan 0.000 0.408 10 A N 0.284 123.145 122.820 0.069 0.000 1.908 10 A HA -0.249 4.085 4.320 0.023 0.000 0.218 10 A C 2.401 180.009 177.584 0.040 0.000 1.181 10 A CA 1.881 53.946 52.037 0.047 0.000 0.627 10 A CB -0.744 18.264 19.000 0.013 0.000 0.818 10 A HN 0.509 nan 8.150 nan 0.000 0.445 11 E N -0.981 119.179 120.200 -0.066 0.000 2.051 11 E HA -0.181 4.183 4.350 0.023 0.000 0.192 11 E C 1.740 178.366 176.600 0.044 0.000 0.991 11 E CA 1.348 57.686 56.400 -0.104 0.000 0.799 11 E CB -0.226 29.293 29.700 -0.301 0.000 0.748 11 E HN 0.739 nan 8.360 nan 0.000 0.449 12 F N 0.798 120.900 119.950 0.253 0.000 2.186 12 F HA -0.128 4.412 4.527 0.022 0.000 0.299 12 F C 2.568 178.656 175.800 0.479 0.000 1.090 12 F CA 0.639 58.879 58.000 0.401 0.000 1.307 12 F CB -0.020 39.203 39.000 0.371 0.000 1.019 12 F HN -0.092 nan 8.300 nan 0.000 0.489 13 K N 0.759 121.463 120.400 0.505 0.000 2.026 13 K HA -0.226 4.108 4.320 0.023 0.000 0.208 13 K C 2.014 178.754 176.600 0.234 0.000 1.048 13 K CA 2.019 58.469 56.287 0.272 0.000 0.929 13 K CB -0.335 32.216 32.500 0.085 0.000 0.713 13 K HN 0.464 nan 8.250 nan 0.000 0.439 14 E N 0.295 120.606 120.200 0.187 0.000 2.204 14 E HA -0.116 4.247 4.350 0.023 0.000 0.194 14 E C 1.879 178.582 176.600 0.173 0.000 0.989 14 E CA 0.942 57.421 56.400 0.131 0.000 0.824 14 E CB -0.136 29.610 29.700 0.077 0.000 0.756 14 E HN 0.207 nan 8.360 nan 0.000 0.477 15 A N 1.300 124.298 122.820 0.296 0.000 1.873 15 A HA -0.113 4.221 4.320 0.023 0.000 0.215 15 A C 2.026 179.833 177.584 0.372 0.000 1.186 15 A CA 1.204 53.483 52.037 0.403 0.000 0.616 15 A CB -0.948 18.440 19.000 0.647 0.000 0.823 15 A HN 0.420 nan 8.150 nan 0.000 0.442 16 F N 1.148 121.099 119.950 0.001 0.000 2.134 16 F HA -0.169 4.359 4.527 0.002 0.000 0.299 16 F C 2.579 178.348 175.800 -0.052 0.000 1.097 16 F CA 1.887 59.668 58.000 -0.364 0.000 1.264 16 F CB -0.116 38.649 39.000 -0.392 0.000 1.001 16 F HN 0.198 nan 8.300 nan 0.000 0.479 17 S N 0.603 116.362 115.700 0.099 0.000 2.399 17 S HA -0.200 4.283 4.470 0.023 0.000 0.231 17 S C 1.871 176.415 174.600 -0.094 0.000 1.022 17 S CA 1.232 59.431 58.200 -0.002 0.000 0.983 17 S CB -0.608 62.613 63.200 0.034 0.000 0.803 17 S HN 0.432 nan 8.310 nan 0.000 0.480 18 L N 0.565 121.721 121.223 -0.111 0.000 2.079 18 L HA -0.060 4.294 4.340 0.023 0.000 0.210 18 L C 1.638 178.265 176.870 -0.404 0.000 1.081 18 L CA 1.883 56.554 54.840 -0.283 0.000 0.752 18 L CB -0.461 41.352 42.059 -0.409 0.000 0.896 18 L HN 0.249 nan 8.230 nan 0.000 0.433 19 F N -1.000 118.835 119.950 -0.191 0.000 2.262 19 F HA 0.068 4.606 4.527 0.019 0.000 0.292 19 F C 1.216 176.846 175.800 -0.284 0.000 1.081 19 F CA 0.416 58.284 58.000 -0.219 0.000 1.355 19 F CB -0.514 38.345 39.000 -0.234 0.000 1.069 19 F HN -0.007 nan 8.300 nan 0.000 0.506 20 D N 1.311 121.551 120.400 -0.266 0.000 2.597 20 D HA -0.006 4.648 4.640 0.023 0.000 0.228 20 D C 1.262 177.486 176.300 -0.127 0.000 1.120 20 D CA 0.189 54.023 54.000 -0.277 0.000 1.083 20 D CB 0.097 40.623 40.800 -0.455 0.000 1.116 20 D HN -0.076 nan 8.370 nan 0.000 0.487 21 K N 1.416 121.763 120.400 -0.088 0.000 2.020 21 K HA -0.166 4.168 4.320 0.023 0.000 0.212 21 K C 1.253 177.828 176.600 -0.042 0.000 1.050 21 K CA 1.403 57.652 56.287 -0.063 0.000 0.929 21 K CB -0.282 32.188 32.500 -0.049 0.000 0.714 21 K HN 0.535 nan 8.250 nan 0.000 0.443 22 D N -0.645 119.736 120.400 -0.031 0.000 2.349 22 D HA 0.013 4.667 4.640 0.023 0.000 0.224 22 D C 0.915 177.210 176.300 -0.008 0.000 1.029 22 D CA 0.727 54.717 54.000 -0.017 0.000 0.879 22 D CB -0.306 40.488 40.800 -0.010 0.000 0.906 22 D HN 0.268 nan 8.370 nan 0.000 0.528 23 G N 2.301 111.096 108.800 -0.009 0.000 2.283 23 G HA2 -0.321 3.653 3.960 0.023 0.000 0.280 23 G HA3 -0.321 3.653 3.960 0.023 0.000 0.280 23 G C 0.458 175.379 174.900 0.035 0.000 1.029 23 G CA 0.601 45.710 45.100 0.016 0.000 0.840 23 G HN 0.576 nan 8.290 nan 0.000 0.505 24 D N -0.661 119.762 120.400 0.039 0.000 2.328 24 D HA 0.338 4.992 4.640 0.023 0.000 0.226 24 D C 1.746 178.097 176.300 0.085 0.000 1.066 24 D CA 0.430 54.458 54.000 0.046 0.000 0.861 24 D CB -0.560 40.260 40.800 0.032 0.000 0.912 24 D HN 1.511 nan 8.370 nan 0.000 0.521 25 G N 0.020 108.913 108.800 0.156 0.000 2.176 25 G HA2 -0.231 3.743 3.960 0.023 0.000 0.253 25 G HA3 -0.231 3.743 3.960 0.023 0.000 0.253 25 G C 0.354 175.473 174.900 0.365 0.000 0.979 25 G CA 0.607 45.857 45.100 0.249 0.000 0.641 25 G HN 0.926 nan 8.290 nan 0.000 0.530 26 T N -1.744 112.962 114.554 0.252 0.000 2.903 26 T HA 0.748 5.112 4.350 0.023 0.000 0.299 26 T C -0.443 174.285 174.700 0.046 0.000 1.093 26 T CA -0.885 61.342 62.100 0.212 0.000 1.002 26 T CB 2.546 71.487 68.868 0.120 0.000 1.127 26 T HN 0.562 nan 8.240 nan 0.000 0.488 27 I N 3.168 123.743 120.570 0.009 0.000 2.354 27 I HA 0.426 4.610 4.170 0.023 0.000 0.292 27 I C 0.873 176.984 176.117 -0.011 0.000 0.989 27 I CA -0.678 60.572 61.300 -0.084 0.000 1.188 27 I CB 2.000 39.905 38.000 -0.158 0.000 1.342 27 I HN 0.980 nan 8.210 nan 0.000 0.457 28 T N -0.048 114.501 114.554 -0.007 0.000 2.944 28 T HA 0.204 4.568 4.350 0.023 0.000 0.284 28 T C 1.278 175.983 174.700 0.009 0.000 1.010 28 T CA -0.122 61.982 62.100 0.007 0.000 1.025 28 T CB 1.599 70.472 68.868 0.008 0.000 1.079 28 T HN 0.727 nan 8.240 nan 0.000 0.516 29 T N -1.062 113.498 114.554 0.010 0.000 2.833 29 T HA -0.164 4.200 4.350 0.023 0.000 0.269 29 T C 1.786 176.497 174.700 0.017 0.000 1.054 29 T CA 1.408 63.515 62.100 0.012 0.000 1.135 29 T CB -0.508 68.365 68.868 0.009 0.000 0.869 29 T HN 0.727 nan 8.240 nan 0.000 0.466 30 K N 1.281 121.689 120.400 0.014 0.000 2.026 30 K HA -0.093 4.241 4.320 0.023 0.000 0.208 30 K C 2.382 178.994 176.600 0.018 0.000 1.048 30 K CA 1.603 57.898 56.287 0.013 0.000 0.929 30 K CB -0.207 32.297 32.500 0.008 0.000 0.713 30 K HN 0.545 nan 8.250 nan 0.000 0.439 31 E N 0.485 120.697 120.200 0.020 0.000 2.077 31 E HA -0.177 4.187 4.350 0.023 0.000 0.193 31 E C 2.056 178.703 176.600 0.078 0.000 0.989 31 E CA 1.103 57.520 56.400 0.030 0.000 0.800 31 E CB -0.112 29.597 29.700 0.016 0.000 0.746 31 E HN 0.290 nan 8.360 nan 0.000 0.452 32 L N 0.499 121.777 121.223 0.092 0.000 2.012 32 L HA -0.165 4.189 4.340 0.023 0.000 0.210 32 L C 2.466 179.400 176.870 0.105 0.000 1.073 32 L CA 1.601 56.527 54.840 0.143 0.000 0.748 32 L CB -0.742 41.355 42.059 0.064 0.000 0.891 32 L HN 0.268 nan 8.230 nan 0.000 0.431 33 G N -1.357 107.477 108.800 0.057 0.000 2.469 33 G HA2 -0.295 3.678 3.960 0.023 0.000 0.220 33 G HA3 -0.295 3.678 3.960 0.023 0.000 0.220 33 G C 1.454 176.372 174.900 0.031 0.000 1.136 33 G CA 1.342 46.465 45.100 0.038 0.000 0.759 33 G HN 0.348 nan 8.290 nan 0.000 0.562 34 T N 0.711 115.279 114.554 0.025 0.000 2.708 34 T HA -0.120 4.244 4.350 0.023 0.000 0.266 34 T C 2.565 177.261 174.700 -0.008 0.000 1.037 34 T CA 1.371 63.473 62.100 0.003 0.000 1.146 34 T CB -0.311 68.551 68.868 -0.010 0.000 0.865 34 T HN 0.082 nan 8.240 nan 0.000 0.435 35 V N 1.627 121.540 119.914 -0.001 0.000 2.427 35 V HA -0.147 3.987 4.120 0.023 0.000 0.248 35 V C 2.591 178.686 176.094 0.001 0.000 1.051 35 V CA 1.258 63.533 62.300 -0.041 0.000 1.048 35 V CB -0.581 31.188 31.823 -0.091 0.000 0.666 35 V HN 0.430 nan 8.190 nan 0.000 0.456 36 M N -0.413 119.216 119.600 0.048 0.000 2.086 36 M HA -0.145 4.349 4.480 0.023 0.000 0.261 36 M C 2.376 178.688 176.300 0.019 0.000 1.067 36 M CA 1.783 57.108 55.300 0.042 0.000 1.116 36 M CB -1.106 31.524 32.600 0.049 0.000 1.348 36 M HN 0.247 nan 8.290 nan 0.000 0.407 37 R N 0.292 120.801 120.500 0.015 0.000 2.081 37 R HA -0.123 4.231 4.340 0.023 0.000 0.235 37 R C 2.437 178.745 176.300 0.013 0.000 1.131 37 R CA 1.979 58.086 56.100 0.012 0.000 0.960 37 R CB -0.510 29.795 30.300 0.009 0.000 0.856 37 R HN 0.525 nan 8.270 nan 0.000 0.436 38 S N 0.549 116.247 115.700 -0.003 0.000 2.442 38 S HA -0.101 4.383 4.470 0.023 0.000 0.236 38 S C 1.696 176.299 174.600 0.005 0.000 1.007 38 S CA 0.971 59.166 58.200 -0.009 0.000 0.965 38 S CB -0.189 62.979 63.200 -0.052 0.000 0.773 38 S HN 0.275 nan 8.310 nan 0.000 0.504 39 L N 0.867 122.089 121.223 -0.001 0.000 2.612 39 L HA 0.332 4.686 4.340 0.023 0.000 0.230 39 L C 1.965 178.866 176.870 0.050 0.000 1.140 39 L CA 0.370 55.216 54.840 0.009 0.000 0.896 39 L CB -0.334 41.711 42.059 -0.024 0.000 1.065 39 L HN 0.643 nan 8.230 nan 0.000 0.447 40 G N -1.423 107.410 108.800 0.055 0.000 2.284 40 G HA2 -0.242 3.732 3.960 0.023 0.000 0.230 40 G HA3 -0.242 3.732 3.960 0.023 0.000 0.230 40 G C 0.482 175.393 174.900 0.018 0.000 1.021 40 G CA -0.380 44.744 45.100 0.040 0.000 0.619 40 G HN 0.299 nan 8.290 nan 0.000 0.510 41 Q N 0.560 120.368 119.800 0.013 0.000 2.524 41 Q HA 0.263 4.617 4.340 0.023 0.000 0.246 41 Q C 0.017 176.023 176.000 0.011 0.000 1.063 41 Q CA 0.374 56.182 55.803 0.009 0.000 0.945 41 Q CB 0.399 29.143 28.738 0.009 0.000 1.292 41 Q HN 0.508 nan 8.270 nan 0.000 0.518 42 N N 1.415 120.120 118.700 0.008 0.000 2.697 42 N HA 0.215 4.969 4.740 0.023 0.000 0.253 42 N C -2.537 172.978 175.510 0.007 0.000 1.604 42 N CA -0.877 52.177 53.050 0.008 0.000 0.772 42 N CB 1.061 39.552 38.487 0.006 0.000 1.267 42 N HN 0.315 nan 8.380 nan 0.000 0.510 43 P HA 0.181 nan 4.420 nan 0.000 0.276 43 P C 0.277 177.582 177.300 0.007 0.000 1.244 43 P CA -0.085 63.020 63.100 0.009 0.000 0.801 43 P CB 0.653 32.360 31.700 0.011 0.000 1.006 44 T N -2.234 112.323 114.554 0.006 0.000 2.847 44 T HA 0.173 4.537 4.350 0.023 0.000 0.279 44 T C 1.093 175.796 174.700 0.005 0.000 0.984 44 T CA -0.472 61.631 62.100 0.005 0.000 0.988 44 T CB 0.783 69.653 68.868 0.003 0.000 1.040 44 T HN 0.259 nan 8.240 nan 0.000 0.528 45 E N 0.525 120.728 120.200 0.005 0.000 2.110 45 E HA -0.090 4.274 4.350 0.023 0.000 0.193 45 E C 2.397 178.999 176.600 0.004 0.000 0.988 45 E CA 1.539 57.942 56.400 0.005 0.000 0.804 45 E CB -0.875 28.828 29.700 0.005 0.000 0.745 45 E HN 0.810 nan 8.360 nan 0.000 0.458 46 A N 1.074 123.896 122.820 0.003 0.000 1.902 46 A HA -0.206 4.128 4.320 0.023 0.000 0.217 46 A C 2.056 179.641 177.584 0.002 0.000 1.181 46 A CA 1.615 53.653 52.037 0.002 0.000 0.623 46 A CB -0.430 18.570 19.000 0.001 0.000 0.818 46 A HN 0.233 nan 8.150 nan 0.000 0.443 47 E N -0.264 119.937 120.200 0.002 0.000 2.077 47 E HA -0.128 4.236 4.350 0.023 0.000 0.193 47 E C 1.966 178.568 176.600 0.002 0.000 0.989 47 E CA 1.062 57.463 56.400 0.002 0.000 0.800 47 E CB -0.255 29.447 29.700 0.003 0.000 0.746 47 E HN 0.620 nan 8.360 nan 0.000 0.452 48 L N 0.607 121.833 121.223 0.005 0.000 2.046 48 L HA -0.222 4.132 4.340 0.023 0.000 0.208 48 L C 2.679 179.550 176.870 0.002 0.000 1.077 48 L CA 1.024 55.868 54.840 0.006 0.000 0.747 48 L CB -0.243 41.822 42.059 0.011 0.000 0.896 48 L HN 0.142 nan 8.230 nan 0.000 0.432 49 Q N 0.162 119.964 119.800 0.002 0.000 2.167 49 Q HA -0.201 4.153 4.340 0.023 0.000 0.202 49 Q C 1.676 177.675 176.000 -0.002 0.000 0.970 49 Q CA 1.559 57.363 55.803 0.001 0.000 0.855 49 Q CB -0.074 28.665 28.738 0.002 0.000 0.911 49 Q HN 0.344 nan 8.270 nan 0.000 0.438 50 D N -0.680 119.718 120.400 -0.003 0.000 2.117 50 D HA -0.139 4.515 4.640 0.023 0.000 0.197 50 D C 1.724 178.019 176.300 -0.009 0.000 0.987 50 D CA 1.204 55.202 54.000 -0.005 0.000 0.829 50 D CB -0.114 40.684 40.800 -0.004 0.000 0.961 50 D HN 0.361 nan 8.370 nan 0.000 0.460 51 M N -0.077 119.517 119.600 -0.010 0.000 2.117 51 M HA -0.147 4.346 4.480 0.023 0.000 0.262 51 M C 1.959 178.244 176.300 -0.025 0.000 1.065 51 M CA 0.904 56.192 55.300 -0.019 0.000 1.114 51 M CB 0.006 32.595 32.600 -0.020 0.000 1.361 51 M HN 0.033 nan 8.290 nan 0.000 0.408 52 I N 0.524 121.084 120.570 -0.017 0.000 2.163 52 I HA -0.264 3.920 4.170 0.023 0.000 0.240 52 I C 1.795 177.908 176.117 -0.008 0.000 1.081 52 I CA 1.694 62.987 61.300 -0.012 0.000 1.353 52 I CB -1.602 36.397 38.000 -0.003 0.000 1.054 52 I HN 0.430 nan 8.210 nan 0.000 0.407 53 N N 0.995 119.691 118.700 -0.006 0.000 2.137 53 N HA -0.246 4.508 4.740 0.023 0.000 0.190 53 N C 1.557 177.061 175.510 -0.011 0.000 1.017 53 N CA 1.428 54.474 53.050 -0.006 0.000 0.859 53 N CB -0.141 38.343 38.487 -0.005 0.000 1.002 53 N HN 0.585 nan 8.380 nan 0.000 0.428 54 E N 0.524 120.714 120.200 -0.016 0.000 2.268 54 E HA -0.079 4.285 4.350 0.023 0.000 0.195 54 E C 1.371 177.954 176.600 -0.029 0.000 0.995 54 E CA 0.885 57.272 56.400 -0.022 0.000 0.836 54 E CB 0.103 29.789 29.700 -0.025 0.000 0.763 54 E HN 0.199 nan 8.360 nan 0.000 0.491 55 V N 1.217 121.114 119.914 -0.028 0.000 3.621 55 V HA -0.035 4.099 4.120 0.023 0.000 0.263 55 V C 0.584 176.671 176.094 -0.011 0.000 1.272 55 V CA 0.365 62.646 62.300 -0.032 0.000 1.080 55 V CB 0.402 32.203 31.823 -0.038 0.000 0.816 55 V HN 0.132 nan 8.190 nan 0.000 0.451 56 D N 1.401 121.800 120.400 -0.002 0.000 2.600 56 D HA 0.256 4.910 4.640 0.023 0.000 0.226 56 D C 1.448 177.749 176.300 0.002 0.000 1.119 56 D CA 0.606 54.612 54.000 0.009 0.000 1.051 56 D CB 0.796 41.602 40.800 0.011 0.000 1.106 56 D HN 0.260 nan 8.370 nan 0.000 0.491 57 A N 3.135 125.953 122.820 -0.002 0.000 1.903 57 A HA -0.248 4.086 4.320 0.023 0.000 0.219 57 A C 1.717 179.300 177.584 -0.002 0.000 1.191 57 A CA 1.958 53.990 52.037 -0.008 0.000 0.638 57 A CB -0.339 18.652 19.000 -0.015 0.000 0.823 57 A HN 0.584 nan 8.150 nan 0.000 0.451 58 D N -1.657 118.746 120.400 0.004 0.000 2.328 58 D HA 0.263 4.917 4.640 0.023 0.000 0.226 58 D C 1.119 177.423 176.300 0.008 0.000 1.066 58 D CA 0.731 54.735 54.000 0.006 0.000 0.861 58 D CB -1.035 39.771 40.800 0.010 0.000 0.912 58 D HN 0.817 nan 8.370 nan 0.000 0.521 59 G N 1.992 110.797 108.800 0.008 0.000 2.296 59 G HA2 -0.407 3.566 3.960 0.023 0.000 0.282 59 G HA3 -0.407 3.566 3.960 0.023 0.000 0.282 59 G C 0.822 175.728 174.900 0.011 0.000 1.014 59 G CA 0.710 45.814 45.100 0.008 0.000 0.812 59 G HN 0.611 nan 8.290 nan 0.000 0.508 60 N N -0.189 118.521 118.700 0.016 0.000 2.398 60 N HA 0.311 5.065 4.740 0.023 0.000 0.188 60 N C 1.680 177.201 175.510 0.019 0.000 1.122 60 N CA 1.035 54.096 53.050 0.017 0.000 0.866 60 N CB -0.125 38.375 38.487 0.021 0.000 0.970 60 N HN 1.532 nan 8.380 nan 0.000 0.462 61 G N -0.823 107.988 108.800 0.019 0.000 2.213 61 G HA2 -0.236 3.738 3.960 0.023 0.000 0.226 61 G HA3 -0.236 3.738 3.960 0.023 0.000 0.226 61 G C 0.090 175.004 174.900 0.024 0.000 0.992 61 G CA 0.443 45.553 45.100 0.018 0.000 0.632 61 G HN 0.875 nan 8.290 nan 0.000 0.511 62 T N -1.426 113.148 114.554 0.034 0.000 2.865 62 T HA 0.763 5.127 4.350 0.023 0.000 0.294 62 T C -0.440 174.302 174.700 0.070 0.000 1.119 62 T CA -0.831 61.297 62.100 0.046 0.000 1.007 62 T CB 2.537 71.436 68.868 0.053 0.000 1.225 62 T HN 0.559 nan 8.240 nan 0.000 0.515 63 I N 2.668 123.296 120.570 0.097 0.000 2.321 63 I HA 0.385 4.569 4.170 0.023 0.000 0.291 63 I C -0.261 176.022 176.117 0.278 0.000 0.998 63 I CA -0.657 60.739 61.300 0.160 0.000 1.227 63 I CB 1.231 39.334 38.000 0.173 0.000 1.368 63 I HN 0.813 nan 8.210 nan 0.000 0.466 64 D N 4.649 125.195 120.400 0.243 0.000 2.487 64 D HA 0.150 4.804 4.640 0.023 0.000 0.262 64 D C 0.848 177.258 176.300 0.183 0.000 1.130 64 D CA -0.547 53.607 54.000 0.256 0.000 1.038 64 D CB 0.617 41.498 40.800 0.135 0.000 1.142 64 D HN 0.424 nan 8.370 nan 0.000 0.575 65 F N 0.069 119.836 119.950 -0.305 0.000 2.095 65 F HA -0.048 4.491 4.527 0.020 0.000 0.298 65 F C -0.863 174.852 175.800 -0.141 0.000 1.104 65 F CA 1.117 58.806 58.000 -0.519 0.000 1.232 65 F CB -0.707 37.929 39.000 -0.606 0.000 0.987 65 F HN 0.283 nan 8.300 nan 0.000 0.475 66 P HA -0.194 nan 4.420 nan 0.000 0.215 66 P C 1.052 178.273 177.300 -0.132 0.000 1.153 66 P CA 1.956 64.975 63.100 -0.136 0.000 0.853 66 P CB -0.105 31.570 31.700 -0.040 0.000 0.788 67 E N -1.703 118.473 120.200 -0.039 0.000 2.110 67 E HA -0.184 4.180 4.350 0.023 0.000 0.193 67 E C 1.836 178.419 176.600 -0.028 0.000 0.988 67 E CA 0.769 57.157 56.400 -0.020 0.000 0.804 67 E CB -0.622 29.102 29.700 0.039 0.000 0.745 67 E HN 0.202 nan 8.360 nan 0.000 0.458 68 F N 1.356 121.220 119.950 -0.143 0.000 2.102 68 F HA -0.178 4.367 4.527 0.029 0.000 0.298 68 F C 1.959 177.573 175.800 -0.311 0.000 1.105 68 F CA 1.263 59.180 58.000 -0.138 0.000 1.239 68 F CB -0.087 38.927 39.000 0.022 0.000 0.991 68 F HN -0.072 nan 8.300 nan 0.000 0.474 69 L N -0.593 120.404 121.223 -0.378 0.000 2.046 69 L HA -0.246 4.108 4.340 0.023 0.000 0.208 69 L C 2.353 178.959 176.870 -0.441 0.000 1.077 69 L CA 1.881 56.376 54.840 -0.575 0.000 0.747 69 L CB -0.966 40.712 42.059 -0.635 0.000 0.896 69 L HN 0.170 nan 8.230 nan 0.000 0.432 70 T N -0.413 113.961 114.554 -0.301 0.000 2.746 70 T HA -0.274 4.090 4.350 0.023 0.000 0.267 70 T C 1.807 176.372 174.700 -0.224 0.000 1.039 70 T CA 1.606 63.574 62.100 -0.219 0.000 1.142 70 T CB -0.166 68.614 68.868 -0.147 0.000 0.866 70 T HN 0.317 nan 8.240 nan 0.000 0.444 71 M N 0.220 119.665 119.600 -0.257 0.000 2.080 71 M HA -0.148 4.346 4.480 0.023 0.000 0.260 71 M C 2.060 178.191 176.300 -0.281 0.000 1.068 71 M CA 1.751 56.899 55.300 -0.253 0.000 1.109 71 M CB -0.222 32.198 32.600 -0.300 0.000 1.342 71 M HN 0.134 nan 8.290 nan 0.000 0.405 72 M N 0.825 120.183 119.600 -0.403 0.000 2.080 72 M HA -0.115 4.379 4.480 0.023 0.000 0.260 72 M C 2.478 178.647 176.300 -0.218 0.000 1.068 72 M CA 2.101 57.197 55.300 -0.340 0.000 1.109 72 M CB -1.849 30.449 32.600 -0.504 0.000 1.342 72 M HN 0.505 nan 8.290 nan 0.000 0.405 73 A N -0.451 122.227 122.820 -0.238 0.000 1.908 73 A HA -0.208 4.126 4.320 0.023 0.000 0.218 73 A C 2.356 179.879 177.584 -0.102 0.000 1.181 73 A CA 1.907 53.854 52.037 -0.151 0.000 0.627 73 A CB -0.600 18.308 19.000 -0.154 0.000 0.818 73 A HN 0.510 nan 8.150 nan 0.000 0.445 74 R N -0.982 119.451 120.500 -0.112 0.000 2.092 74 R HA -0.091 4.263 4.340 0.023 0.000 0.231 74 R C 2.212 178.474 176.300 -0.064 0.000 1.119 74 R CA 1.457 57.509 56.100 -0.080 0.000 0.970 74 R CB -0.160 30.089 30.300 -0.084 0.000 0.864 74 R HN 0.402 nan 8.270 nan 0.000 0.440 75 K N 0.933 121.286 120.400 -0.077 0.000 2.217 75 K HA -0.000 4.334 4.320 0.023 0.000 0.202 75 K C 1.694 178.281 176.600 -0.021 0.000 1.051 75 K CA 1.357 57.614 56.287 -0.049 0.000 0.952 75 K CB 0.008 32.470 32.500 -0.064 0.000 0.736 75 K HN 0.060 nan 8.250 nan 0.000 0.453 76 M N -0.136 119.450 119.600 -0.024 0.000 2.476 76 M HA -0.043 4.450 4.480 0.023 0.000 0.262 76 M C 1.740 178.040 176.300 -0.001 0.000 1.079 76 M CA 1.142 56.443 55.300 0.001 0.000 1.104 76 M CB 0.080 32.686 32.600 0.010 0.000 1.409 76 M HN 0.040 nan 8.290 nan 0.000 0.467 77 K N 0.449 120.842 120.400 -0.013 0.000 2.076 77 K HA -0.059 4.275 4.320 0.023 0.000 0.204 77 K C -0.647 175.951 176.600 -0.004 0.000 1.051 77 K CA 0.960 57.241 56.287 -0.011 0.000 0.949 77 K CB 0.277 32.766 32.500 -0.019 0.000 0.726 77 K HN 0.319 nan 8.250 nan 0.000 0.443 78 D N -1.320 119.078 120.400 -0.003 0.000 2.736 78 D HA 0.151 4.804 4.640 0.023 0.000 0.243 78 D C -0.712 175.597 176.300 0.014 0.000 1.304 78 D CA -0.345 53.658 54.000 0.005 0.000 0.934 78 D CB 2.126 42.928 40.800 0.003 0.000 1.382 78 D HN -0.226 nan 8.370 nan 0.000 0.571 79 T N -0.394 114.174 114.554 0.023 0.000 3.111 79 T HA 0.126 4.490 4.350 0.023 0.000 0.284 79 T C -0.449 174.280 174.700 0.049 0.000 0.983 79 T CA -0.182 61.942 62.100 0.040 0.000 0.900 79 T CB 0.229 69.123 68.868 0.043 0.000 1.132 79 T HN 0.255 nan 8.240 nan 0.000 0.531 80 D N 1.388 121.810 120.400 0.035 0.000 2.464 80 D HA 0.498 5.152 4.640 0.023 0.000 0.243 80 D C 0.400 176.723 176.300 0.038 0.000 1.104 80 D CA -0.110 53.911 54.000 0.036 0.000 0.883 80 D CB 1.059 41.870 40.800 0.018 0.000 1.050 80 D HN 0.111 nan 8.370 nan 0.000 0.524 81 S N 2.914 118.647 115.700 0.055 0.000 3.316 81 S HA 0.300 4.784 4.470 0.023 0.000 0.174 81 S C 0.799 175.438 174.600 0.065 0.000 0.734 81 S CA -0.324 57.907 58.200 0.051 0.000 0.861 81 S CB 1.254 64.485 63.200 0.050 0.000 1.009 81 S HN 0.415 nan 8.310 nan 0.000 0.728 82 E N 0.094 120.350 120.200 0.093 0.000 1.603 82 E HA -0.036 4.328 4.350 0.023 0.000 0.238 82 E C 1.161 177.848 176.600 0.145 0.000 1.062 82 E CA 0.695 57.173 56.400 0.130 0.000 1.490 82 E CB -0.898 28.858 29.700 0.094 0.000 4.197 82 E HN 0.287 nan 8.360 nan 0.000 0.849 83 E N 1.204 121.458 120.200 0.091 0.000 2.150 83 E HA -0.190 4.174 4.350 0.023 0.000 0.193 83 E C 1.387 178.043 176.600 0.093 0.000 0.985 83 E CA 1.403 57.845 56.400 0.071 0.000 0.814 83 E CB 0.054 29.780 29.700 0.042 0.000 0.752 83 E HN 0.388 nan 8.360 nan 0.000 0.466 84 E N 0.419 120.681 120.200 0.104 0.000 2.046 84 E HA -0.112 4.252 4.350 0.023 0.000 0.190 84 E C 2.233 178.946 176.600 0.189 0.000 0.982 84 E CA 1.195 57.665 56.400 0.116 0.000 0.800 84 E CB -0.002 29.756 29.700 0.095 0.000 0.756 84 E HN 0.353 nan 8.360 nan 0.000 0.449 85 I N 0.711 121.421 120.570 0.234 0.000 2.226 85 I HA -0.263 3.921 4.170 0.023 0.000 0.245 85 I C 2.628 179.025 176.117 0.468 0.000 1.100 85 I CA 0.995 62.525 61.300 0.383 0.000 1.374 85 I CB -0.206 37.993 38.000 0.332 0.000 1.057 85 I HN 0.017 nan 8.210 nan 0.000 0.413 86 R N 1.462 122.172 120.500 0.350 0.000 2.081 86 R HA -0.219 4.135 4.340 0.023 0.000 0.235 86 R C 2.135 178.539 176.300 0.172 0.000 1.131 86 R CA 1.785 58.007 56.100 0.202 0.000 0.960 86 R CB -0.411 29.884 30.300 -0.009 0.000 0.856 86 R HN 0.347 nan 8.270 nan 0.000 0.436 87 E N -0.509 119.779 120.200 0.146 0.000 2.058 87 E HA -0.223 4.141 4.350 0.023 0.000 0.194 87 E C 1.801 178.476 176.600 0.124 0.000 0.997 87 E CA 1.359 57.822 56.400 0.105 0.000 0.801 87 E CB -0.190 29.560 29.700 0.084 0.000 0.746 87 E HN 0.517 nan 8.360 nan 0.000 0.450 88 A N 0.627 123.571 122.820 0.207 0.000 1.877 88 A HA -0.199 4.135 4.320 0.023 0.000 0.216 88 A C 2.011 179.709 177.584 0.190 0.000 1.186 88 A CA 1.370 53.552 52.037 0.243 0.000 0.620 88 A CB -0.967 18.306 19.000 0.454 0.000 0.822 88 A HN 0.487 nan 8.150 nan 0.000 0.443 89 F N 0.464 120.356 119.950 -0.097 0.000 2.161 89 F HA -0.183 4.358 4.527 0.023 0.000 0.300 89 F C 2.373 178.108 175.800 -0.108 0.000 1.089 89 F CA 1.906 59.650 58.000 -0.427 0.000 1.282 89 F CB -0.121 38.594 39.000 -0.475 0.000 1.010 89 F HN 0.105 nan 8.300 nan 0.000 0.485 90 R N -0.392 120.151 120.500 0.073 0.000 2.193 90 R HA -0.111 4.243 4.340 0.023 0.000 0.229 90 R C 2.071 178.319 176.300 -0.086 0.000 1.110 90 R CA 1.191 57.287 56.100 -0.007 0.000 0.988 90 R CB -0.373 29.947 30.300 0.033 0.000 0.871 90 R HN 0.266 nan 8.270 nan 0.000 0.458 91 V N 0.181 120.026 119.914 -0.115 0.000 2.358 91 V HA -0.221 3.913 4.120 0.023 0.000 0.246 91 V C 1.759 177.713 176.094 -0.234 0.000 1.047 91 V CA 1.678 63.862 62.300 -0.194 0.000 1.035 91 V CB -0.443 31.203 31.823 -0.296 0.000 0.658 91 V HN 0.140 nan 8.190 nan 0.000 0.452 92 F N 0.246 120.073 119.950 -0.205 0.000 2.060 92 F HA -0.067 4.475 4.527 0.025 0.000 0.295 92 F C 1.546 177.186 175.800 -0.267 0.000 1.120 92 F CA 1.386 59.249 58.000 -0.229 0.000 1.205 92 F CB -0.500 38.301 39.000 -0.331 0.000 0.986 92 F HN 0.097 nan 8.300 nan 0.000 0.470 93 D N 1.400 121.655 120.400 -0.243 0.000 2.619 93 D HA -0.071 4.583 4.640 0.023 0.000 0.238 93 D C 1.503 177.745 176.300 -0.097 0.000 1.158 93 D CA 0.235 54.092 54.000 -0.239 0.000 1.251 93 D CB -0.024 40.548 40.800 -0.380 0.000 1.134 93 D HN -0.018 nan 8.370 nan 0.000 0.487 94 K N 1.606 121.980 120.400 -0.044 0.000 2.001 94 K HA -0.187 4.147 4.320 0.023 0.000 0.214 94 K C 1.172 177.758 176.600 -0.023 0.000 1.050 94 K CA 1.748 58.021 56.287 -0.024 0.000 0.934 94 K CB -0.059 32.434 32.500 -0.011 0.000 0.718 94 K HN 0.489 nan 8.250 nan 0.000 0.443 95 D N -1.581 118.809 120.400 -0.017 0.000 2.317 95 D HA -0.022 4.632 4.640 0.023 0.000 0.211 95 D C 1.025 177.327 176.300 0.002 0.000 0.966 95 D CA 1.057 55.053 54.000 -0.006 0.000 0.876 95 D CB -0.312 40.489 40.800 0.001 0.000 0.927 95 D HN 0.370 nan 8.370 nan 0.000 0.519 96 G N 1.465 110.265 108.800 -0.001 0.000 2.176 96 G HA2 -0.355 3.619 3.960 0.023 0.000 0.252 96 G HA3 -0.355 3.619 3.960 0.023 0.000 0.252 96 G C 0.692 175.611 174.900 0.032 0.000 1.024 96 G CA 0.489 45.595 45.100 0.011 0.000 0.755 96 G HN 0.609 nan 8.290 nan 0.000 0.507 97 N N 0.242 118.975 118.700 0.055 0.000 2.461 97 N HA 0.335 5.089 4.740 0.023 0.000 0.188 97 N C 1.676 177.226 175.510 0.066 0.000 1.134 97 N CA 1.034 54.136 53.050 0.087 0.000 0.878 97 N CB -0.167 38.401 38.487 0.136 0.000 0.972 97 N HN 1.665 nan 8.380 nan 0.000 0.456 98 G N -1.511 107.303 108.800 0.023 0.000 2.176 98 G HA2 -0.224 3.750 3.960 0.023 0.000 0.232 98 G HA3 -0.224 3.750 3.960 0.023 0.000 0.232 98 G C -0.545 174.180 174.900 -0.293 0.000 0.986 98 G CA 0.225 45.238 45.100 -0.145 0.000 0.643 98 G HN 0.414 nan 8.290 nan 0.000 0.522 99 Y N -0.609 119.821 120.300 0.218 0.000 2.553 99 Y HA 0.724 5.288 4.550 0.023 0.000 0.347 99 Y C 0.354 176.269 175.900 0.026 0.000 1.019 99 Y CA -1.266 56.945 58.100 0.184 0.000 1.032 99 Y CB 1.508 40.035 38.460 0.112 0.000 1.284 99 Y HN 0.066 nan 8.280 nan 0.000 0.466 100 I N 2.358 123.018 120.570 0.150 0.000 2.321 100 I HA 0.375 4.558 4.170 0.023 0.000 0.291 100 I C -0.163 175.987 176.117 0.054 0.000 0.998 100 I CA -0.396 60.896 61.300 -0.013 0.000 1.227 100 I CB 1.261 39.164 38.000 -0.161 0.000 1.368 100 I HN 0.650 nan 8.210 nan 0.000 0.466 101 S N 4.435 120.163 115.700 0.046 0.000 2.687 101 S HA 0.598 5.081 4.470 0.023 0.000 0.283 101 S C 1.080 175.701 174.600 0.035 0.000 1.170 101 S CA -0.277 57.947 58.200 0.040 0.000 1.008 101 S CB 1.875 65.095 63.200 0.035 0.000 1.026 101 S HN 0.687 nan 8.310 nan 0.000 0.541 102 A N 1.224 124.062 122.820 0.029 0.000 1.978 102 A HA 0.129 4.462 4.320 0.023 0.000 0.220 102 A C 2.292 179.905 177.584 0.049 0.000 1.170 102 A CA 1.806 53.863 52.037 0.034 0.000 0.636 102 A CB -1.603 17.412 19.000 0.025 0.000 0.810 102 A HN 1.323 nan 8.150 nan 0.000 0.448 103 A N -0.339 122.506 122.820 0.042 0.000 1.930 103 A HA -0.140 4.194 4.320 0.023 0.000 0.217 103 A C 1.936 179.567 177.584 0.077 0.000 1.175 103 A CA 1.579 53.645 52.037 0.048 0.000 0.627 103 A CB -0.419 18.593 19.000 0.022 0.000 0.815 103 A HN 0.634 nan 8.150 nan 0.000 0.443 104 E N -0.816 119.428 120.200 0.074 0.000 2.072 104 E HA -0.124 4.240 4.350 0.023 0.000 0.190 104 E C 1.941 178.648 176.600 0.179 0.000 0.982 104 E CA 0.980 57.444 56.400 0.107 0.000 0.803 104 E CB -0.206 29.538 29.700 0.074 0.000 0.755 104 E HN 0.488 nan 8.360 nan 0.000 0.453 105 L N 1.728 123.048 121.223 0.163 0.000 2.046 105 L HA -0.182 4.172 4.340 0.023 0.000 0.208 105 L C 2.377 179.357 176.870 0.182 0.000 1.077 105 L CA 1.816 56.786 54.840 0.217 0.000 0.747 105 L CB -0.405 41.719 42.059 0.108 0.000 0.896 105 L HN -0.060 nan 8.230 nan 0.000 0.432 106 R N -1.662 118.916 120.500 0.131 0.000 2.081 106 R HA -0.230 4.124 4.340 0.023 0.000 0.235 106 R C 2.518 178.883 176.300 0.109 0.000 1.131 106 R CA 1.636 57.798 56.100 0.105 0.000 0.960 106 R CB -0.747 29.604 30.300 0.085 0.000 0.856 106 R HN 0.636 nan 8.270 nan 0.000 0.436 107 H N 0.142 119.237 119.070 0.041 0.000 2.353 107 H HA -0.071 4.499 4.556 0.024 0.000 0.300 107 H C 1.982 177.316 175.328 0.012 0.000 1.090 107 H CA 1.927 57.987 56.048 0.020 0.000 1.327 107 H CB 0.262 30.032 29.762 0.014 0.000 1.383 107 H HN 0.124 nan 8.280 nan 0.000 0.508 108 V N 1.220 121.175 119.914 0.068 0.000 2.295 108 V HA -0.280 3.854 4.120 0.023 0.000 0.246 108 V C 2.747 178.802 176.094 -0.065 0.000 1.049 108 V CA 1.529 63.812 62.300 -0.029 0.000 1.024 108 V CB -0.434 31.376 31.823 -0.021 0.000 0.648 108 V HN 0.383 nan 8.190 nan 0.000 0.447 109 M N -0.450 119.159 119.600 0.014 0.000 2.175 109 M HA -0.113 4.381 4.480 0.023 0.000 0.264 109 M C 2.231 178.509 176.300 -0.038 0.000 1.063 109 M CA 1.759 57.067 55.300 0.014 0.000 1.119 109 M CB -1.735 30.909 32.600 0.073 0.000 1.377 109 M HN 0.382 nan 8.290 nan 0.000 0.415 110 T N 1.012 115.525 114.554 -0.068 0.000 2.777 110 T HA -0.072 4.292 4.350 0.023 0.000 0.266 110 T C 1.605 176.223 174.700 -0.137 0.000 1.040 110 T CA 1.155 63.200 62.100 -0.093 0.000 1.141 110 T CB -0.222 68.585 68.868 -0.101 0.000 0.868 110 T HN 0.334 nan 8.240 nan 0.000 0.444 111 N N 1.103 119.680 118.700 -0.206 0.000 2.550 111 N HA 0.092 4.846 4.740 0.023 0.000 0.186 111 N C 1.030 176.436 175.510 -0.174 0.000 1.110 111 N CA 0.445 53.371 53.050 -0.207 0.000 0.912 111 N CB -0.041 38.284 38.487 -0.271 0.000 0.968 111 N HN 0.386 nan 8.380 nan 0.000 0.448 112 L N -0.520 120.618 121.223 -0.141 0.000 2.818 112 L HA 0.243 4.597 4.340 0.023 0.000 0.243 112 L C 0.899 177.707 176.870 -0.103 0.000 1.185 112 L CA -0.187 54.573 54.840 -0.133 0.000 0.988 112 L CB 0.013 42.022 42.059 -0.083 0.000 1.292 112 L HN 0.074 nan 8.230 nan 0.000 0.519 113 G N 0.360 109.101 108.800 -0.098 0.000 2.160 113 G HA2 -0.223 3.751 3.960 0.023 0.000 0.251 113 G HA3 -0.223 3.751 3.960 0.023 0.000 0.251 113 G C 0.009 174.889 174.900 -0.034 0.000 1.008 113 G CA -0.081 44.978 45.100 -0.069 0.000 0.724 113 G HN 0.333 nan 8.290 nan 0.000 0.514 114 E N 0.384 120.571 120.200 -0.023 0.000 2.114 114 E HA 0.567 4.930 4.350 0.023 0.000 0.266 114 E C 0.419 177.020 176.600 0.002 0.000 0.896 114 E CA 0.082 56.483 56.400 0.001 0.000 0.750 114 E CB 1.221 30.935 29.700 0.023 0.000 1.121 114 E HN 0.639 nan 8.360 nan 0.000 0.413 115 K N 4.015 124.416 120.400 0.002 0.000 2.284 115 K HA 0.413 4.747 4.320 0.023 0.000 0.287 115 K C -0.121 176.487 176.600 0.013 0.000 1.081 115 K CA -0.198 56.091 56.287 0.003 0.000 0.910 115 K CB -0.074 nan 32.500 nan 0.000 1.088 115 K HN 0.424 nan 8.250 nan 0.000 0.478 116 L N 2.429 123.664 121.223 0.019 0.000 2.329 116 L HA 0.489 4.843 4.340 0.023 0.000 0.279 116 L C 1.093 177.976 176.870 0.021 0.000 1.014 116 L CA -1.045 53.810 54.840 0.025 0.000 0.814 116 L CB 2.399 44.480 42.059 0.037 0.000 1.257 116 L HN 0.877 nan 8.230 nan 0.000 0.424 117 T N -2.834 111.730 114.554 0.018 0.000 2.899 117 T HA 0.089 4.453 4.350 0.023 0.000 0.295 117 T C 0.741 175.452 174.700 0.018 0.000 1.033 117 T CA -0.773 61.336 62.100 0.015 0.000 1.084 117 T CB 1.073 69.949 68.868 0.012 0.000 0.979 117 T HN 0.504 nan 8.240 nan 0.000 0.532 118 D N 0.810 121.220 120.400 0.017 0.000 2.133 118 D HA -0.187 4.467 4.640 0.023 0.000 0.192 118 D C 1.750 178.059 176.300 0.016 0.000 1.001 118 D CA 1.899 55.909 54.000 0.018 0.000 0.844 118 D CB -0.216 40.593 40.800 0.014 0.000 0.944 118 D HN 0.945 nan 8.370 nan 0.000 0.447 119 E N 0.625 120.833 120.200 0.013 0.000 2.110 119 E HA -0.193 4.171 4.350 0.023 0.000 0.193 119 E C 1.758 178.366 176.600 0.013 0.000 0.988 119 E CA 0.981 57.388 56.400 0.011 0.000 0.804 119 E CB 0.093 29.798 29.700 0.009 0.000 0.745 119 E HN 0.310 nan 8.360 nan 0.000 0.458 120 E N -0.292 119.917 120.200 0.015 0.000 2.107 120 E HA -0.130 4.234 4.350 0.023 0.000 0.191 120 E C 2.135 178.748 176.600 0.021 0.000 0.982 120 E CA 1.008 57.419 56.400 0.017 0.000 0.809 120 E CB 0.221 29.933 29.700 0.020 0.000 0.756 120 E HN 0.133 nan 8.360 nan 0.000 0.459 121 V N 1.893 121.822 119.914 0.025 0.000 2.261 121 V HA -0.270 3.864 4.120 0.023 0.000 0.246 121 V C 1.708 177.814 176.094 0.021 0.000 1.047 121 V CA 2.009 64.327 62.300 0.030 0.000 1.015 121 V CB -0.407 31.437 31.823 0.034 0.000 0.642 121 V HN 0.229 nan 8.190 nan 0.000 0.446 122 D N -0.436 119.974 120.400 0.017 0.000 2.123 122 D HA -0.202 4.452 4.640 0.023 0.000 0.196 122 D C 2.196 178.502 176.300 0.009 0.000 0.992 122 D CA 1.569 55.577 54.000 0.012 0.000 0.833 122 D CB -0.196 40.609 40.800 0.010 0.000 0.954 122 D HN 0.592 nan 8.370 nan 0.000 0.455 123 E N -0.094 120.111 120.200 0.009 0.000 2.106 123 E HA -0.142 4.222 4.350 0.023 0.000 0.192 123 E C 2.099 178.702 176.600 0.005 0.000 0.984 123 E CA 0.416 56.820 56.400 0.006 0.000 0.806 123 E CB -0.048 29.656 29.700 0.006 0.000 0.750 123 E HN 0.180 nan 8.360 nan 0.000 0.458 124 M N 0.452 120.056 119.600 0.007 0.000 2.117 124 M HA -0.170 4.323 4.480 0.023 0.000 0.262 124 M C 1.933 178.230 176.300 -0.004 0.000 1.065 124 M CA 1.253 56.555 55.300 0.003 0.000 1.114 124 M CB 0.046 32.653 32.600 0.012 0.000 1.361 124 M HN 0.174 nan 8.290 nan 0.000 0.408 125 I N -0.324 120.246 120.570 0.001 0.000 2.202 125 I HA -0.285 3.899 4.170 0.023 0.000 0.242 125 I C 2.486 178.608 176.117 0.008 0.000 1.091 125 I CA 1.423 62.725 61.300 0.004 0.000 1.368 125 I CB -1.353 36.653 38.000 0.010 0.000 1.058 125 I HN 0.447 nan 8.210 nan 0.000 0.410 126 R N 1.325 121.828 120.500 0.006 0.000 2.105 126 R HA -0.205 4.149 4.340 0.023 0.000 0.239 126 R C 2.306 178.607 176.300 0.002 0.000 1.135 126 R CA 2.118 58.221 56.100 0.005 0.000 0.967 126 R CB -0.119 30.183 30.300 0.003 0.000 0.861 126 R HN 0.474 nan 8.270 nan 0.000 0.442 127 E N 0.054 120.252 120.200 -0.002 0.000 2.153 127 E HA -0.109 4.255 4.350 0.023 0.000 0.194 127 E C 1.663 178.257 176.600 -0.011 0.000 0.988 127 E CA 1.406 57.801 56.400 -0.008 0.000 0.811 127 E CB -0.458 29.234 29.700 -0.012 0.000 0.746 127 E HN 0.665 nan 8.360 nan 0.000 0.466 128 A N 0.374 123.190 122.820 -0.007 0.000 2.115 128 A HA 0.175 4.509 4.320 0.023 0.000 0.211 128 A C 1.205 178.801 177.584 0.021 0.000 1.169 128 A CA 0.574 52.609 52.037 -0.004 0.000 0.787 128 A CB 0.117 19.115 19.000 -0.004 0.000 0.858 128 A HN 0.301 nan 8.150 nan 0.000 0.474 129 D N 0.958 121.374 120.400 0.026 0.000 2.357 129 D HA 0.078 4.732 4.640 0.023 0.000 0.265 129 D C 0.869 177.184 176.300 0.026 0.000 1.334 129 D CA -0.095 53.928 54.000 0.037 0.000 0.984 129 D CB 0.109 40.926 40.800 0.028 0.000 1.077 129 D HN 0.135 nan 8.370 nan 0.000 0.514 130 I N 2.701 123.290 120.570 0.031 0.000 2.500 130 I HA -0.140 4.044 4.170 0.023 0.000 0.252 130 I C 1.293 177.422 176.117 0.021 0.000 1.142 130 I CA 0.877 62.189 61.300 0.020 0.000 1.451 130 I CB -0.568 37.443 38.000 0.017 0.000 1.093 130 I HN 0.443 nan 8.210 nan 0.000 0.430 131 D N -0.369 120.049 120.400 0.030 0.000 2.427 131 D HA 0.150 4.803 4.640 0.023 0.000 0.224 131 D C 1.439 177.746 176.300 0.013 0.000 1.157 131 D CA 0.201 54.215 54.000 0.023 0.000 0.828 131 D CB -0.434 40.386 40.800 0.034 0.000 0.974 131 D HN 0.237 nan 8.370 nan 0.000 0.498 132 G N 2.134 110.940 108.800 0.011 0.000 2.309 132 G HA2 -0.382 3.592 3.960 0.023 0.000 0.286 132 G HA3 -0.382 3.592 3.960 0.023 0.000 0.286 132 G C 0.744 175.640 174.900 -0.007 0.000 1.002 132 G CA 0.876 45.977 45.100 0.003 0.000 0.786 132 G HN 0.595 nan 8.290 nan 0.000 0.511 133 D N -0.692 119.700 120.400 -0.013 0.000 2.349 133 D HA 0.286 4.940 4.640 0.023 0.000 0.224 133 D C 1.779 178.050 176.300 -0.048 0.000 1.029 133 D CA 0.674 54.649 54.000 -0.043 0.000 0.879 133 D CB -0.651 40.102 40.800 -0.077 0.000 0.906 133 D HN 1.471 nan 8.370 nan 0.000 0.528 134 G N -0.285 108.502 108.800 -0.021 0.000 2.141 134 G HA2 -0.262 3.712 3.960 0.023 0.000 0.242 134 G HA3 -0.262 3.712 3.960 0.023 0.000 0.242 134 G C 0.032 174.929 174.900 -0.005 0.000 0.982 134 G CA 0.346 45.437 45.100 -0.014 0.000 0.662 134 G HN 0.530 nan 8.290 nan 0.000 0.527 135 Q N -1.638 118.167 119.800 0.009 0.000 2.615 135 Q HA 0.694 5.048 4.340 0.023 0.000 0.298 135 Q C -1.070 175.017 176.000 0.143 0.000 1.023 135 Q CA -1.034 54.807 55.803 0.062 0.000 0.768 135 Q CB 2.805 31.560 28.738 0.027 0.000 1.500 135 Q HN 0.302 nan 8.270 nan 0.000 0.441 136 V N 1.895 121.943 119.914 0.222 0.000 2.376 136 V HA 0.278 4.412 4.120 0.023 0.000 0.287 136 V C -0.327 176.029 176.094 0.437 0.000 1.015 136 V CA -0.786 61.678 62.300 0.274 0.000 0.834 136 V CB 0.941 32.890 31.823 0.211 0.000 1.001 136 V HN 0.785 nan 8.190 nan 0.000 0.428 137 N N 2.765 121.713 118.700 0.414 0.000 2.413 137 N HA 0.197 4.951 4.740 0.023 0.000 0.266 137 N C 0.948 176.541 175.510 0.139 0.000 1.238 137 N CA -0.658 52.546 53.050 0.257 0.000 0.972 137 N CB 1.247 39.803 38.487 0.115 0.000 1.210 137 N HN 0.426 nan 8.380 nan 0.000 0.547 138 Y N 0.050 120.080 120.300 -0.450 0.000 2.069 138 Y HA -0.290 4.274 4.550 0.023 0.000 0.278 138 Y C 2.396 178.162 175.900 -0.225 0.000 1.175 138 Y CA 2.077 59.687 58.100 -0.816 0.000 1.134 138 Y CB -0.417 37.511 38.460 -0.887 0.000 0.965 138 Y HN 0.778 nan 8.280 nan 0.000 0.498 139 E N -0.202 119.881 120.200 -0.195 0.000 2.070 139 E HA -0.281 4.083 4.350 0.023 0.000 0.197 139 E C 2.044 178.568 176.600 -0.128 0.000 1.004 139 E CA 1.881 58.172 56.400 -0.181 0.000 0.805 139 E CB -0.138 29.530 29.700 -0.054 0.000 0.744 139 E HN 0.679 nan 8.360 nan 0.000 0.451 140 E N -0.478 119.711 120.200 -0.019 0.000 2.106 140 E HA -0.170 4.194 4.350 0.023 0.000 0.192 140 E C 1.810 178.417 176.600 0.012 0.000 0.984 140 E CA 0.829 57.238 56.400 0.015 0.000 0.806 140 E CB -0.180 29.568 29.700 0.081 0.000 0.750 140 E HN 0.277 nan 8.360 nan 0.000 0.458 141 F N 1.036 120.932 119.950 -0.091 0.000 2.075 141 F HA -0.236 4.304 4.527 0.022 0.000 0.297 141 F C 2.133 177.838 175.800 -0.158 0.000 1.113 141 F CA 1.150 59.119 58.000 -0.053 0.000 1.218 141 F CB -0.150 38.923 39.000 0.122 0.000 0.984 141 F HN -0.199 nan 8.300 nan 0.000 0.472 142 V N 0.585 120.372 119.914 -0.212 0.000 2.332 142 V HA -0.367 3.767 4.120 0.023 0.000 0.248 142 V C 2.370 178.331 176.094 -0.222 0.000 1.055 142 V CA 2.313 64.434 62.300 -0.300 0.000 1.038 142 V CB -0.961 30.569 31.823 -0.487 0.000 0.651 142 V HN 0.506 nan 8.190 nan 0.000 0.450 143 Q N -1.087 118.604 119.800 -0.182 0.000 2.170 143 Q HA -0.224 4.130 4.340 0.023 0.000 0.203 143 Q C 2.217 178.136 176.000 -0.134 0.000 0.976 143 Q CA 1.631 57.357 55.803 -0.128 0.000 0.858 143 Q CB -0.046 28.638 28.738 -0.091 0.000 0.907 143 Q HN 0.454 nan 8.270 nan 0.000 0.433 144 M N -0.642 118.848 119.600 -0.183 0.000 2.236 144 M HA -0.066 4.428 4.480 0.023 0.000 0.266 144 M C 1.974 178.149 176.300 -0.208 0.000 1.070 144 M CA 0.987 56.173 55.300 -0.189 0.000 1.137 144 M CB -0.385 32.075 32.600 -0.233 0.000 1.378 144 M HN 0.367 nan 8.290 nan 0.000 0.426 145 M N -0.155 119.277 119.600 -0.281 0.000 2.098 145 M HA -0.044 4.450 4.480 0.023 0.000 0.262 145 M C 1.637 177.866 176.300 -0.118 0.000 1.072 145 M CA 1.426 56.596 55.300 -0.218 0.000 1.133 145 M CB -1.895 30.556 32.600 -0.248 0.000 1.344 145 M HN 0.318 nan 8.290 nan 0.000 0.414 146 T N -0.673 113.815 114.554 -0.110 0.000 4.029 146 T HA 0.568 4.932 4.350 0.023 0.000 0.226 146 T C 0.094 174.757 174.700 -0.061 0.000 0.838 146 T CA 0.224 62.283 62.100 -0.069 0.000 0.907 146 T CB -0.910 67.919 68.868 -0.065 0.000 1.296 146 T HN 0.408 nan 8.240 nan 0.000 0.711 147 A N 0.000 122.784 122.820 -0.060 0.000 2.254 147 A HA 0.000 4.334 4.320 0.023 0.000 0.244 147 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 147 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486