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 2z1i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKRVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYE RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SHYVRKGITE WIHNWKKRGW KKADKKPVKN DATA SEQUENCE VDLWKRLDAA LGRHKIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE Y 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 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 L N 3.987 125.219 121.223 0.014 0.000 2.439 2 L HA 0.276 4.618 4.340 0.004 0.000 0.269 2 L C 0.526 177.396 176.870 0.000 0.000 1.179 2 L CA -0.118 54.722 54.840 -0.001 0.000 0.828 2 L CB 0.608 42.644 42.059 -0.039 0.000 1.106 2 L HN 0.593 nan 8.230 nan 0.000 0.467 3 K N 2.123 122.521 120.400 -0.003 0.000 2.448 3 K HA 0.052 4.374 4.320 0.004 0.000 0.278 3 K C -0.228 176.384 176.600 0.020 0.000 1.009 3 K CA -0.110 56.208 56.287 0.051 0.000 0.995 3 K CB 0.417 32.884 32.500 -0.055 0.000 0.917 3 K HN 0.264 nan 8.250 nan 0.000 0.481 4 R N 2.546 123.112 120.500 0.110 0.000 2.295 4 R HA 0.268 4.611 4.340 0.004 0.000 0.324 4 R C -1.388 174.976 176.300 0.107 0.000 0.968 4 R CA -0.464 55.662 56.100 0.043 0.000 0.837 4 R CB 0.927 31.239 30.300 0.020 0.000 1.133 4 R HN 0.334 nan 8.270 nan 0.000 0.450 5 V N 4.295 124.204 119.914 -0.009 0.000 2.604 5 V HA 0.424 4.546 4.120 0.004 0.000 0.305 5 V C -0.504 175.525 176.094 -0.109 0.000 1.043 5 V CA -0.839 61.457 62.300 -0.006 0.000 0.888 5 V CB 2.098 33.865 31.823 -0.093 0.000 0.995 5 V HN 0.787 nan 8.190 nan 0.000 0.429 6 E N 4.525 124.674 120.200 -0.085 0.000 2.151 6 E HA 0.637 4.989 4.350 0.004 0.000 0.275 6 E C -1.198 175.215 176.600 -0.311 0.000 0.936 6 E CA -0.412 55.840 56.400 -0.246 0.000 0.777 6 E CB 2.372 31.996 29.700 -0.127 0.000 1.108 6 E HN 0.497 nan 8.360 nan 0.000 0.401 7 I N 3.393 123.643 120.570 -0.533 0.000 2.465 7 I HA 0.397 4.569 4.170 0.004 0.000 0.291 7 I C -0.975 174.788 176.117 -0.589 0.000 1.014 7 I CA -0.782 60.289 61.300 -0.381 0.000 1.093 7 I CB 1.006 38.837 38.000 -0.281 0.000 1.267 7 I HN 0.400 nan 8.210 nan 0.000 0.431 8 F N 3.166 123.117 119.950 0.003 0.000 2.520 8 F HA 0.661 5.191 4.527 0.004 0.000 0.322 8 F C 0.413 176.253 175.800 0.066 0.000 1.103 8 F CA -0.561 57.451 58.000 0.020 0.000 0.926 8 F CB 2.346 41.364 39.000 0.029 0.000 1.154 8 F HN 0.391 nan 8.300 nan 0.000 0.453 9 T N -1.203 113.492 114.554 0.235 0.000 2.841 9 T HA 0.767 5.119 4.350 0.004 0.000 0.296 9 T C -1.866 172.984 174.700 0.249 0.000 1.166 9 T CA -0.657 61.577 62.100 0.224 0.000 1.007 9 T CB 2.603 71.573 68.868 0.168 0.000 1.253 9 T HN 0.560 nan 8.240 nan 0.000 0.511 10 D N -1.558 118.998 120.400 0.260 0.000 2.722 10 D HA 0.579 5.222 4.640 0.004 0.000 0.231 10 D C -0.797 175.647 176.300 0.239 0.000 1.218 10 D CA 0.045 54.207 54.000 0.270 0.000 0.753 10 D CB 1.694 42.688 40.800 0.324 0.000 1.471 10 D HN 1.073 nan 8.370 nan 0.000 0.455 11 G N 0.186 109.101 108.800 0.192 0.000 2.612 11 G HA2 0.706 4.668 3.960 0.004 0.000 0.298 11 G HA3 0.706 4.668 3.960 0.004 0.000 0.298 11 G C -1.211 173.751 174.900 0.103 0.000 1.336 11 G CA -0.434 44.765 45.100 0.164 0.000 0.953 11 G HN 0.813 nan 8.290 nan 0.000 0.482 12 S N -1.781 113.967 115.700 0.080 0.000 2.570 12 S HA 0.740 5.212 4.470 0.004 0.000 0.270 12 S C -1.326 173.287 174.600 0.022 0.000 1.149 12 S CA -0.905 57.318 58.200 0.038 0.000 0.837 12 S CB 1.630 64.848 63.200 0.031 0.000 1.124 12 S HN 1.486 nan 8.310 nan 0.000 0.465 13 C N 1.811 121.110 119.300 -0.002 0.000 2.782 13 C HA 0.638 5.100 4.460 0.004 0.000 0.328 13 C C 0.175 175.156 174.990 -0.015 0.000 1.145 13 C CA -0.637 58.372 59.018 -0.016 0.000 1.358 13 C CB 0.535 28.244 27.740 -0.051 0.000 1.841 13 C HN 0.964 nan 8.230 nan 0.000 0.477 14 L N 4.437 125.653 121.223 -0.011 0.000 2.612 14 L HA 0.450 4.793 4.340 0.004 0.000 0.230 14 L C 1.246 178.109 176.870 -0.011 0.000 1.140 14 L CA 1.377 56.212 54.840 -0.008 0.000 0.896 14 L CB -0.644 41.413 42.059 -0.003 0.000 1.065 14 L HN 0.966 nan 8.230 nan 0.000 0.447 15 G N -1.293 107.494 108.800 -0.021 0.000 2.561 15 G HA2 0.369 4.332 3.960 0.004 0.000 0.310 15 G HA3 0.369 4.332 3.960 0.004 0.000 0.310 15 G C -1.474 173.405 174.900 -0.035 0.000 1.292 15 G CA -0.537 44.552 45.100 -0.020 0.000 0.811 15 G HN -0.097 nan 8.290 nan 0.000 0.482 16 N N 0.987 119.673 118.700 -0.024 0.000 2.839 16 N HA 0.404 5.146 4.740 0.004 0.000 0.230 16 N C -2.260 173.258 175.510 0.013 0.000 1.388 16 N CA -0.764 52.269 53.050 -0.028 0.000 0.747 16 N CB 1.252 39.729 38.487 -0.017 0.000 1.411 16 N HN 0.568 nan 8.380 nan 0.000 0.556 17 P HA 0.792 nan 4.420 nan 0.000 0.277 17 P C -0.010 177.265 177.300 -0.040 0.000 1.271 17 P CA -0.304 62.756 63.100 -0.066 0.000 0.795 17 P CB 1.369 33.058 31.700 -0.018 0.000 1.101 18 G N -1.153 107.603 108.800 -0.073 0.000 2.349 18 G HA2 0.388 4.350 3.960 0.004 0.000 0.294 18 G HA3 0.388 4.350 3.960 0.004 0.000 0.294 18 G C -3.424 171.460 174.900 -0.026 0.000 1.380 18 G CA -0.886 44.197 45.100 -0.028 0.000 0.811 18 G HN 0.281 nan 8.290 nan 0.000 0.519 19 P HA 0.392 nan 4.420 nan 0.000 0.263 19 P C 0.360 177.671 177.300 0.019 0.000 1.195 19 P CA 0.702 63.813 63.100 0.019 0.000 0.762 19 P CB 1.179 32.888 31.700 0.016 0.000 0.799 20 G N 1.682 110.514 108.800 0.053 0.000 2.730 20 G HA2 0.798 4.760 3.960 0.004 0.000 0.289 20 G HA3 0.798 4.760 3.960 0.004 0.000 0.289 20 G C -0.991 173.986 174.900 0.129 0.000 1.341 20 G CA -0.972 44.164 45.100 0.060 0.000 0.932 20 G HN 0.630 nan 8.290 nan 0.000 0.481 21 G N -1.666 107.209 108.800 0.125 0.000 2.646 21 G HA2 0.683 4.645 3.960 0.004 0.000 0.291 21 G HA3 0.683 4.645 3.960 0.004 0.000 0.291 21 G C -1.723 173.279 174.900 0.170 0.000 1.445 21 G CA -0.453 44.724 45.100 0.129 0.000 0.814 21 G HN 1.421 nan 8.290 nan 0.000 0.495 22 Y N -1.187 119.202 120.300 0.148 0.000 2.576 22 Y HA 0.874 5.427 4.550 0.004 0.000 0.346 22 Y C -0.022 175.961 175.900 0.138 0.000 1.018 22 Y CA -1.606 56.572 58.100 0.131 0.000 1.050 22 Y CB 1.899 40.436 38.460 0.128 0.000 1.280 22 Y HN 0.975 nan 8.280 nan 0.000 0.474 23 G N 0.574 109.605 108.800 0.385 0.000 2.662 23 G HA2 0.774 4.736 3.960 0.004 0.000 0.302 23 G HA3 0.774 4.736 3.960 0.004 0.000 0.302 23 G C -1.975 173.153 174.900 0.380 0.000 1.389 23 G CA -0.607 44.671 45.100 0.297 0.000 0.998 23 G HN 1.215 nan 8.290 nan 0.000 0.502 24 A N 1.751 124.813 122.820 0.404 0.000 2.486 24 A HA 0.841 5.163 4.320 0.004 0.000 0.300 24 A C -1.146 176.675 177.584 0.395 0.000 1.048 24 A CA -0.557 51.706 52.037 0.378 0.000 0.696 24 A CB 1.335 20.544 19.000 0.349 0.000 1.278 24 A HN 0.702 nan 8.150 nan 0.000 0.405 25 I N 2.057 122.841 120.570 0.356 0.000 2.466 25 I HA 0.411 4.583 4.170 0.004 0.000 0.289 25 I C -0.965 175.366 176.117 0.356 0.000 1.026 25 I CA -0.480 61.017 61.300 0.329 0.000 1.078 25 I CB 1.923 40.075 38.000 0.253 0.000 1.249 25 I HN 0.632 nan 8.210 nan 0.000 0.429 26 L N 7.249 128.669 121.223 0.328 0.000 2.319 26 L HA 0.568 4.910 4.340 0.004 0.000 0.281 26 L C -0.568 176.429 176.870 0.211 0.000 1.005 26 L CA -0.459 54.532 54.840 0.252 0.000 0.828 26 L CB 1.022 43.271 42.059 0.317 0.000 1.227 26 L HN 0.634 nan 8.230 nan 0.000 0.415 27 R N 4.720 125.337 120.500 0.195 0.000 2.437 27 R HA 0.371 4.713 4.340 0.004 0.000 0.310 27 R C -2.203 174.210 176.300 0.187 0.000 0.955 27 R CA -0.508 55.699 56.100 0.180 0.000 0.851 27 R CB 1.578 32.000 30.300 0.204 0.000 1.161 27 R HN 0.711 nan 8.270 nan 0.000 0.446 28 Y N 4.644 124.961 120.300 0.029 0.000 2.361 28 Y HA 0.283 4.835 4.550 0.005 0.000 0.328 28 Y C -0.529 175.375 175.900 0.008 0.000 1.044 28 Y CA -0.747 57.357 58.100 0.006 0.000 1.085 28 Y CB 1.136 39.594 38.460 -0.002 0.000 1.194 28 Y HN 0.756 nan 8.280 nan 0.000 0.438 29 R N 4.317 124.456 120.500 -0.601 0.000 3.333 29 R HA -0.213 4.129 4.340 0.004 0.000 0.256 29 R C 0.982 177.154 176.300 -0.214 0.000 1.010 29 R CA 1.167 56.971 56.100 -0.494 0.000 0.680 29 R CB -2.136 27.739 30.300 -0.708 0.000 1.102 29 R HN 1.631 nan 8.270 nan 0.000 0.440 30 G N -0.827 107.903 108.800 -0.116 0.000 2.347 30 G HA2 -0.411 3.551 3.960 0.004 0.000 0.247 30 G HA3 -0.411 3.551 3.960 0.004 0.000 0.247 30 G C 0.290 175.178 174.900 -0.021 0.000 1.037 30 G CA 0.587 45.655 45.100 -0.054 0.000 0.622 30 G HN 0.449 nan 8.290 nan 0.000 0.521 31 R N 1.559 122.050 120.500 -0.014 0.000 2.298 31 R HA 0.471 4.813 4.340 0.004 0.000 0.310 31 R C -0.251 176.084 176.300 0.059 0.000 1.068 31 R CA 0.015 56.130 56.100 0.024 0.000 0.957 31 R CB 0.634 30.961 30.300 0.045 0.000 1.003 31 R HN 0.494 nan 8.270 nan 0.000 0.454 32 E N 2.647 122.871 120.200 0.040 0.000 2.179 32 E HA 0.254 4.606 4.350 0.004 0.000 0.275 32 E C -0.784 175.823 176.600 0.012 0.000 0.945 32 E CA -0.714 55.717 56.400 0.052 0.000 0.792 32 E CB 2.180 31.901 29.700 0.035 0.000 1.125 32 E HN 0.193 nan 8.360 nan 0.000 0.397 33 K N 1.620 122.030 120.400 0.016 0.000 2.274 33 K HA 0.370 4.693 4.320 0.004 0.000 0.262 33 K C -0.891 175.544 176.600 -0.275 0.000 0.961 33 K CA -0.491 55.706 56.287 -0.150 0.000 0.833 33 K CB 1.982 34.426 32.500 -0.092 0.000 1.102 33 K HN 0.341 nan 8.250 nan 0.000 0.436 34 T N 3.093 117.393 114.554 -0.425 0.000 2.794 34 T HA 0.508 4.860 4.350 0.004 0.000 0.280 34 T C -0.901 173.453 174.700 -0.577 0.000 0.987 34 T CA -0.402 61.512 62.100 -0.310 0.000 0.993 34 T CB 0.259 69.046 68.868 -0.136 0.000 0.939 34 T HN 0.225 nan 8.240 nan 0.000 0.449 35 F N 1.550 121.571 119.950 0.118 0.000 2.518 35 F HA 0.680 5.209 4.527 0.005 0.000 0.323 35 F C 0.459 176.351 175.800 0.154 0.000 1.129 35 F CA -0.738 57.364 58.000 0.171 0.000 0.920 35 F CB 2.166 41.321 39.000 0.259 0.000 1.160 35 F HN 0.476 nan 8.300 nan 0.000 0.440 36 S N 2.228 117.992 115.700 0.107 0.000 2.535 36 S HA 0.914 5.387 4.470 0.004 0.000 0.272 36 S C -1.652 172.682 174.600 -0.444 0.000 1.149 36 S CA -0.269 57.764 58.200 -0.278 0.000 0.888 36 S CB 1.442 64.565 63.200 -0.128 0.000 1.110 36 S HN 1.198 nan 8.310 nan 0.000 0.463 37 A N 2.162 124.502 122.820 -0.801 0.000 2.594 37 A HA 0.829 5.151 4.320 0.004 0.000 0.296 37 A C -0.254 177.126 177.584 -0.340 0.000 1.061 37 A CA -0.231 51.521 52.037 -0.475 0.000 0.689 37 A CB 1.096 19.911 19.000 -0.308 0.000 1.280 37 A HN 1.382 nan 8.150 nan 0.000 0.406 38 G N 0.002 108.637 108.800 -0.275 0.000 2.452 38 G HA2 0.631 4.593 3.960 0.004 0.000 0.324 38 G HA3 0.631 4.593 3.960 0.004 0.000 0.324 38 G C -1.492 173.264 174.900 -0.240 0.000 1.214 38 G CA -0.383 44.649 45.100 -0.113 0.000 0.947 38 G HN 0.501 nan 8.290 nan 0.000 0.478 39 Y N -0.129 120.167 120.300 -0.007 0.000 2.429 39 Y HA 0.340 4.892 4.550 0.003 0.000 0.342 39 Y C 1.397 177.296 175.900 -0.002 0.000 1.004 39 Y CA -0.986 57.119 58.100 0.008 0.000 1.075 39 Y CB 2.429 40.903 38.460 0.023 0.000 1.214 39 Y HN 0.757 nan 8.280 nan 0.000 0.455 40 E N 2.175 122.452 120.200 0.128 0.000 2.038 40 E HA -0.192 4.160 4.350 0.004 0.000 0.195 40 E C 0.186 176.834 176.600 0.080 0.000 1.000 40 E CA 1.227 57.675 56.400 0.080 0.000 0.803 40 E CB 0.254 29.995 29.700 0.068 0.000 0.750 40 E HN 0.556 nan 8.360 nan 0.000 0.448 41 R N -0.086 120.474 120.500 0.101 0.000 2.518 41 R HA 0.231 4.573 4.340 0.004 0.000 0.296 41 R C -1.182 175.081 176.300 -0.062 0.000 1.080 41 R CA -0.104 56.027 56.100 0.052 0.000 0.922 41 R CB 1.747 32.123 30.300 0.126 0.000 1.184 41 R HN 0.077 nan 8.270 nan 0.000 0.445 42 T N 0.564 114.976 114.554 -0.237 0.000 2.612 42 T HA 0.510 4.862 4.350 0.004 0.000 0.296 42 T C -1.238 173.151 174.700 -0.518 0.000 1.148 42 T CA -0.156 61.645 62.100 -0.498 0.000 1.077 42 T CB 1.493 70.196 68.868 -0.275 0.000 1.591 42 T HN 0.605 nan 8.240 nan 0.000 0.479 43 T N -0.500 113.793 114.554 -0.435 0.000 2.901 43 T HA 0.440 4.792 4.350 0.004 0.000 0.293 43 T C 0.808 175.396 174.700 -0.186 0.000 1.084 43 T CA -0.446 61.479 62.100 -0.293 0.000 1.008 43 T CB 1.610 70.303 68.868 -0.291 0.000 1.170 43 T HN 0.572 nan 8.240 nan 0.000 0.509 44 N N 1.338 119.959 118.700 -0.132 0.000 2.043 44 N HA -0.163 4.579 4.740 0.004 0.000 0.193 44 N C 1.605 177.054 175.510 -0.103 0.000 1.037 44 N CA 2.376 55.377 53.050 -0.082 0.000 0.851 44 N CB -0.511 37.943 38.487 -0.054 0.000 1.027 44 N HN 0.713 nan 8.380 nan 0.000 0.422 45 N N -0.591 117.987 118.700 -0.204 0.000 2.149 45 N HA -0.124 4.618 4.740 0.004 0.000 0.188 45 N C 1.663 177.038 175.510 -0.225 0.000 1.019 45 N CA 0.797 53.630 53.050 -0.363 0.000 0.857 45 N CB -0.064 37.858 38.487 -0.941 0.000 0.997 45 N HN 0.289 nan 8.380 nan 0.000 0.426 46 R N 0.082 120.459 120.500 -0.205 0.000 2.115 46 R HA 0.054 4.396 4.340 0.004 0.000 0.230 46 R C 2.004 178.221 176.300 -0.138 0.000 1.111 46 R CA 0.871 56.873 56.100 -0.164 0.000 0.976 46 R CB -0.019 30.166 30.300 -0.190 0.000 0.870 46 R HN 0.247 nan 8.270 nan 0.000 0.445 47 M N 0.549 120.092 119.600 -0.095 0.000 2.200 47 M HA -0.091 4.391 4.480 0.004 0.000 0.265 47 M C 1.795 178.121 176.300 0.043 0.000 1.066 47 M CA 1.428 56.726 55.300 -0.003 0.000 1.127 47 M CB -0.540 32.095 32.600 0.058 0.000 1.379 47 M HN 0.060 nan 8.290 nan 0.000 0.420 48 E N 0.349 120.580 120.200 0.052 0.000 2.110 48 E HA -0.122 4.231 4.350 0.004 0.000 0.193 48 E C 2.243 178.889 176.600 0.078 0.000 0.988 48 E CA 1.009 57.477 56.400 0.113 0.000 0.804 48 E CB -0.292 29.510 29.700 0.170 0.000 0.745 48 E HN 0.490 nan 8.360 nan 0.000 0.458 49 L N 0.017 121.245 121.223 0.007 0.000 2.072 49 L HA -0.149 4.193 4.340 0.004 0.000 0.205 49 L C 2.604 179.389 176.870 -0.142 0.000 1.079 49 L CA 0.720 55.502 54.840 -0.098 0.000 0.752 49 L CB -0.185 41.720 42.059 -0.256 0.000 0.906 49 L HN 0.162 nan 8.230 nan 0.000 0.436 50 M N -0.193 119.293 119.600 -0.190 0.000 2.108 50 M HA -0.199 4.283 4.480 0.004 0.000 0.261 50 M C 2.262 178.265 176.300 -0.495 0.000 1.066 50 M CA 2.121 57.226 55.300 -0.324 0.000 1.107 50 M CB -0.420 31.980 32.600 -0.335 0.000 1.356 50 M HN 0.224 nan 8.290 nan 0.000 0.406 51 A N -0.304 122.297 122.820 -0.365 0.000 1.892 51 A HA -0.088 4.234 4.320 0.004 0.000 0.218 51 A C 2.368 179.857 177.584 -0.159 0.000 1.188 51 A CA 2.453 54.332 52.037 -0.264 0.000 0.631 51 A CB -1.533 17.518 19.000 0.085 0.000 0.822 51 A HN 0.648 nan 8.150 nan 0.000 0.447 52 A N -0.188 122.597 122.820 -0.059 0.000 1.873 52 A HA -0.062 4.260 4.320 0.004 0.000 0.215 52 A C 2.149 179.682 177.584 -0.086 0.000 1.186 52 A CA 1.492 53.523 52.037 -0.011 0.000 0.616 52 A CB -0.662 18.430 19.000 0.153 0.000 0.823 52 A HN 0.502 nan 8.150 nan 0.000 0.442 53 I N -0.295 120.211 120.570 -0.107 0.000 2.118 53 I HA -0.265 3.907 4.170 0.004 0.000 0.241 53 I C 2.388 178.394 176.117 -0.184 0.000 1.070 53 I CA 1.503 62.733 61.300 -0.117 0.000 1.327 53 I CB -0.502 37.422 38.000 -0.127 0.000 1.034 53 I HN 0.164 nan 8.210 nan 0.000 0.405 54 V N 1.074 120.819 119.914 -0.282 0.000 2.287 54 V HA -0.327 3.795 4.120 0.004 0.000 0.248 54 V C 2.731 178.550 176.094 -0.457 0.000 1.053 54 V CA 2.092 64.193 62.300 -0.331 0.000 1.027 54 V CB -1.120 30.475 31.823 -0.380 0.000 0.646 54 V HN 0.524 nan 8.190 nan 0.000 0.447 55 A N -0.207 122.359 122.820 -0.424 0.000 1.883 55 A HA -0.178 4.144 4.320 0.004 0.000 0.217 55 A C 2.221 179.599 177.584 -0.343 0.000 1.186 55 A CA 1.974 53.740 52.037 -0.452 0.000 0.624 55 A CB -0.597 18.279 19.000 -0.207 0.000 0.822 55 A HN 0.505 nan 8.150 nan 0.000 0.444 56 L N -0.632 120.446 121.223 -0.241 0.000 2.083 56 L HA -0.187 4.155 4.340 0.004 0.000 0.209 56 L C 2.363 179.154 176.870 -0.131 0.000 1.083 56 L CA 1.541 56.268 54.840 -0.188 0.000 0.752 56 L CB -0.575 41.426 42.059 -0.097 0.000 0.899 56 L HN 0.470 nan 8.230 nan 0.000 0.433 57 E N 0.020 120.140 120.200 -0.133 0.000 2.478 57 E HA -0.086 4.266 4.350 0.004 0.000 0.198 57 E C 1.983 178.521 176.600 -0.105 0.000 1.046 57 E CA 0.644 56.996 56.400 -0.081 0.000 0.870 57 E CB 0.013 29.665 29.700 -0.080 0.000 0.818 57 E HN 0.479 nan 8.360 nan 0.000 0.527 58 A N 0.873 123.570 122.820 -0.205 0.000 2.132 58 A HA 0.082 4.404 4.320 0.004 0.000 0.213 58 A C 1.073 178.611 177.584 -0.076 0.000 1.154 58 A CA -0.066 51.869 52.037 -0.169 0.000 0.753 58 A CB -0.105 18.648 19.000 -0.411 0.000 0.826 58 A HN 0.075 nan 8.150 nan 0.000 0.469 59 L N -0.001 121.153 121.223 -0.115 0.000 2.483 59 L HA 0.074 4.416 4.340 0.004 0.000 0.275 59 L C 0.872 177.727 176.870 -0.025 0.000 1.220 59 L CA -0.149 54.619 54.840 -0.121 0.000 0.833 59 L CB 0.370 42.249 42.059 -0.300 0.000 1.102 59 L HN 0.094 nan 8.230 nan 0.000 0.490 60 K N 2.052 122.429 120.400 -0.038 0.000 2.478 60 K HA 0.218 4.540 4.320 0.004 0.000 0.205 60 K C -0.553 176.053 176.600 0.009 0.000 1.033 60 K CA 0.077 56.360 56.287 -0.007 0.000 1.091 60 K CB 0.409 32.895 32.500 -0.024 0.000 0.844 60 K HN 0.790 nan 8.250 nan 0.000 0.507 61 E N -1.209 119.022 120.200 0.052 0.000 2.405 61 E HA 0.070 4.422 4.350 0.004 0.000 0.283 61 E C -1.162 175.549 176.600 0.185 0.000 1.140 61 E CA -0.800 55.648 56.400 0.081 0.000 0.904 61 E CB 0.490 30.197 29.700 0.011 0.000 1.209 61 E HN 0.101 nan 8.360 nan 0.000 0.428 62 H N 1.331 120.452 119.070 0.084 0.000 3.034 62 H HA 0.268 4.827 4.556 0.005 0.000 0.324 62 H C -0.351 175.059 175.328 0.137 0.000 1.015 62 H CA 1.205 57.329 56.048 0.128 0.000 1.429 62 H CB 0.429 30.186 29.762 -0.009 0.000 1.429 62 H HN 0.755 nan 8.280 nan 0.000 0.585 63 C N 2.702 121.792 119.300 -0.351 0.000 3.284 63 C HA 0.396 4.858 4.460 0.004 0.000 0.348 63 C C -0.714 174.066 174.990 -0.350 0.000 1.448 63 C CA -1.143 57.656 59.018 -0.364 0.000 1.223 63 C CB 1.234 28.840 27.740 -0.222 0.000 1.588 63 C HN 0.844 nan 8.230 nan 0.000 0.451 64 E N 0.697 120.756 120.200 -0.234 0.000 2.194 64 E HA 0.553 4.906 4.350 0.004 0.000 0.284 64 E C -0.888 175.594 176.600 -0.197 0.000 1.035 64 E CA -0.231 56.060 56.400 -0.181 0.000 0.836 64 E CB 1.573 31.201 29.700 -0.119 0.000 1.070 64 E HN 0.486 nan 8.360 nan 0.000 0.401 65 V N 5.392 125.166 119.914 -0.233 0.000 2.495 65 V HA 0.352 4.474 4.120 0.004 0.000 0.298 65 V C -0.086 175.804 176.094 -0.341 0.000 1.031 65 V CA -0.651 61.469 62.300 -0.300 0.000 0.871 65 V CB 1.467 33.068 31.823 -0.370 0.000 0.988 65 V HN 0.603 nan 8.190 nan 0.000 0.432 66 I N 5.722 126.085 120.570 -0.345 0.000 2.359 66 I HA 0.378 4.550 4.170 0.004 0.000 0.284 66 I C -0.499 175.320 176.117 -0.498 0.000 1.018 66 I CA -0.235 60.840 61.300 -0.374 0.000 1.173 66 I CB 1.282 39.113 38.000 -0.282 0.000 1.326 66 I HN 0.386 nan 8.210 nan 0.000 0.462 67 L N 5.588 126.452 121.223 -0.598 0.000 2.255 67 L HA 0.323 4.665 4.340 0.004 0.000 0.289 67 L C 0.278 176.885 176.870 -0.438 0.000 1.046 67 L CA -0.050 54.417 54.840 -0.621 0.000 0.816 67 L CB 1.345 42.803 42.059 -1.002 0.000 1.197 67 L HN 0.515 nan 8.230 nan 0.000 0.427 68 S N 3.219 118.698 115.700 -0.368 0.000 2.448 68 S HA 0.562 5.034 4.470 0.004 0.000 0.320 68 S C -0.459 174.149 174.600 0.013 0.000 1.071 68 S CA -0.315 57.789 58.200 -0.161 0.000 1.113 68 S CB 0.820 63.955 63.200 -0.108 0.000 0.972 68 S HN 0.673 nan 8.310 nan 0.000 0.465 69 T N 2.652 117.269 114.554 0.106 0.000 2.923 69 T HA 0.352 4.704 4.350 0.004 0.000 0.311 69 T C -2.069 172.818 174.700 0.312 0.000 1.183 69 T CA -0.629 61.608 62.100 0.228 0.000 1.020 69 T CB 1.721 70.790 68.868 0.337 0.000 1.165 69 T HN 0.521 nan 8.240 nan 0.000 0.482 70 D N 2.624 123.198 120.400 0.290 0.000 2.505 70 D HA 0.393 5.035 4.640 0.004 0.000 0.242 70 D C -1.020 175.454 176.300 0.291 0.000 1.136 70 D CA -0.055 54.125 54.000 0.300 0.000 0.954 70 D CB 0.370 41.380 40.800 0.351 0.000 1.002 70 D HN 0.385 nan 8.370 nan 0.000 0.512 71 S N 2.885 118.757 115.700 0.286 0.000 2.779 71 S HA 0.097 4.569 4.470 0.004 0.000 0.293 71 S C 0.699 175.352 174.600 0.089 0.000 1.150 71 S CA -0.653 57.682 58.200 0.226 0.000 1.057 71 S CB 0.877 64.241 63.200 0.273 0.000 1.021 71 S HN 0.494 nan 8.310 nan 0.000 0.485 72 H N 4.533 123.614 119.070 0.019 0.000 2.423 72 H HA -0.113 4.445 4.556 0.004 0.000 0.297 72 H C 1.235 176.524 175.328 -0.066 0.000 1.075 72 H CA 1.945 57.940 56.048 -0.089 0.000 1.342 72 H CB -0.091 29.657 29.762 -0.023 0.000 1.395 72 H HN 0.833 nan 8.280 nan 0.000 0.530 73 Y N 1.413 121.772 120.300 0.097 0.000 2.070 73 Y HA -0.208 4.344 4.550 0.004 0.000 0.279 73 Y C 2.722 178.685 175.900 0.104 0.000 1.134 73 Y CA 1.929 60.137 58.100 0.180 0.000 1.113 73 Y CB -0.703 37.929 38.460 0.288 0.000 0.981 73 Y HN -0.016 nan 8.280 nan 0.000 0.487 74 V N 1.252 121.226 119.914 0.099 0.000 2.287 74 V HA -0.353 3.769 4.120 0.004 0.000 0.248 74 V C 2.569 178.494 176.094 -0.283 0.000 1.053 74 V CA 2.397 64.719 62.300 0.037 0.000 1.027 74 V CB -0.858 31.067 31.823 0.171 0.000 0.646 74 V HN 0.377 nan 8.190 nan 0.000 0.447 75 R N -0.054 120.045 120.500 -0.668 0.000 2.083 75 R HA -0.199 4.143 4.340 0.004 0.000 0.237 75 R C 2.507 178.202 176.300 -1.007 0.000 1.137 75 R CA 1.572 56.839 56.100 -1.387 0.000 0.951 75 R CB -0.203 28.988 30.300 -1.848 0.000 0.851 75 R HN 0.310 nan 8.270 nan 0.000 0.434 76 K N -0.288 119.509 120.400 -1.005 0.000 2.032 76 K HA -0.104 4.219 4.320 0.004 0.000 0.209 76 K C 1.982 177.734 176.600 -1.414 0.000 1.048 76 K CA 1.675 57.217 56.287 -1.242 0.000 0.927 76 K CB -0.714 30.924 32.500 -1.437 0.000 0.712 76 K HN 0.432 nan 8.250 nan 0.000 0.441 77 G N 1.559 109.682 108.800 -1.128 0.000 2.421 77 G HA2 -0.195 3.768 3.960 0.004 0.000 0.216 77 G HA3 -0.195 3.768 3.960 0.004 0.000 0.216 77 G C 1.547 176.115 174.900 -0.553 0.000 1.171 77 G CA 0.383 44.968 45.100 -0.858 0.000 0.775 77 G HN 0.132 nan 8.290 nan 0.000 0.543 78 I N 2.087 122.432 120.570 -0.376 0.000 2.208 78 I HA -0.103 4.070 4.170 0.004 0.000 0.245 78 I C 2.492 178.425 176.117 -0.306 0.000 1.097 78 I CA 1.905 63.035 61.300 -0.283 0.000 1.363 78 I CB -1.383 36.356 38.000 -0.434 0.000 1.051 78 I HN 0.340 nan 8.210 nan 0.000 0.413 79 T N -3.440 110.859 114.554 -0.424 0.000 3.243 79 T HA 0.336 4.688 4.350 0.004 0.000 0.264 79 T C 0.817 175.266 174.700 -0.419 0.000 1.000 79 T CA -0.188 61.698 62.100 -0.356 0.000 0.901 79 T CB 0.541 69.215 68.868 -0.323 0.000 1.083 79 T HN 0.450 nan 8.240 nan 0.000 0.559 80 E N -1.404 118.487 120.200 -0.515 0.000 2.067 80 E HA 0.077 4.429 4.350 0.004 0.000 0.219 80 E C 0.138 176.447 176.600 -0.485 0.000 1.054 80 E CA -0.130 55.959 56.400 -0.518 0.000 1.472 80 E CB 0.060 29.350 29.700 -0.684 0.000 3.768 80 E HN 0.379 nan 8.360 nan 0.000 1.006 81 W N 1.071 121.937 121.300 -0.723 0.000 2.644 81 W HA 0.320 4.982 4.660 0.003 0.000 0.279 81 W C 1.931 177.673 176.519 -1.295 0.000 1.164 81 W CA 0.050 56.648 57.345 -1.245 0.000 1.457 81 W CB -0.793 27.616 29.460 -1.752 0.000 1.087 81 W HN 0.069 nan 8.180 nan 0.000 0.573 82 I N 0.266 120.487 120.570 -0.581 0.000 2.087 82 I HA -0.449 3.723 4.170 0.004 0.000 0.240 82 I C 2.624 178.618 176.117 -0.206 0.000 1.054 82 I CA 2.286 63.451 61.300 -0.226 0.000 1.311 82 I CB -1.051 36.961 38.000 0.019 0.000 1.024 82 I HN 0.109 nan 8.210 nan 0.000 0.402 83 H N 1.353 120.261 119.070 -0.269 0.000 2.319 83 H HA -0.202 4.356 4.556 0.003 0.000 0.297 83 H C 2.121 177.286 175.328 -0.272 0.000 1.097 83 H CA 1.951 57.873 56.048 -0.211 0.000 1.285 83 H CB 0.151 29.809 29.762 -0.174 0.000 1.368 83 H HN 0.392 nan 8.280 nan 0.000 0.495 84 N N 0.495 118.955 118.700 -0.401 0.000 2.025 84 N HA -0.197 4.545 4.740 0.004 0.000 0.194 84 N C 1.871 177.129 175.510 -0.420 0.000 1.044 84 N CA 1.217 53.991 53.050 -0.459 0.000 0.851 84 N CB -0.869 37.333 38.487 -0.475 0.000 1.036 84 N HN 0.506 nan 8.380 nan 0.000 0.422 85 W N 1.978 122.932 121.300 -0.577 0.000 2.325 85 W HA -0.055 4.606 4.660 0.002 0.000 0.299 85 W C 2.234 178.056 176.519 -1.161 0.000 1.215 85 W CA 0.571 57.375 57.345 -0.901 0.000 1.244 85 W CB -0.852 27.803 29.460 -1.342 0.000 1.140 85 W HN 0.230 nan 8.180 nan 0.000 0.523 86 K N 0.478 120.439 120.400 -0.732 0.000 2.026 86 K HA -0.149 4.173 4.320 0.004 0.000 0.208 86 K C 1.492 177.978 176.600 -0.191 0.000 1.048 86 K CA 1.261 57.317 56.287 -0.384 0.000 0.929 86 K CB -0.322 32.147 32.500 -0.051 0.000 0.713 86 K HN -0.038 nan 8.250 nan 0.000 0.439 87 K N 0.588 120.850 120.400 -0.230 0.000 2.665 87 K HA 0.030 4.352 4.320 0.004 0.000 0.214 87 K C 0.452 176.969 176.600 -0.139 0.000 1.032 87 K CA 0.276 56.458 56.287 -0.174 0.000 1.198 87 K CB 0.257 32.596 32.500 -0.268 0.000 0.941 87 K HN 0.071 nan 8.250 nan 0.000 0.491 88 R N -1.257 119.167 120.500 -0.126 0.000 2.504 88 R HA 0.068 4.410 4.340 0.004 0.000 0.396 88 R C 0.421 176.721 176.300 0.001 0.000 0.896 88 R CA 0.175 56.236 56.100 -0.065 0.000 1.152 88 R CB 1.320 31.579 30.300 -0.069 0.000 1.681 88 R HN 0.292 nan 8.270 nan 0.000 0.537 89 G N 1.227 110.051 108.800 0.041 0.000 2.233 89 G HA2 -0.291 3.671 3.960 0.004 0.000 0.270 89 G HA3 -0.291 3.671 3.960 0.004 0.000 0.270 89 G C -0.241 174.859 174.900 0.333 0.000 1.011 89 G CA 0.512 45.730 45.100 0.196 0.000 0.762 89 G HN 0.508 nan 8.290 nan 0.000 0.511 90 W N -1.713 119.620 121.300 0.054 0.000 5.121 90 W HA -0.186 4.475 4.660 0.001 0.000 0.372 90 W C 0.793 177.283 176.519 -0.048 0.000 1.394 90 W CA 1.181 58.523 57.345 -0.005 0.000 0.885 90 W CB -1.814 27.614 29.460 -0.054 0.000 2.520 90 W HN 0.545 nan 8.180 nan 0.000 1.455 91 K N 0.095 120.570 120.400 0.125 0.000 2.259 91 K HA 0.666 4.988 4.320 0.004 0.000 0.249 91 K C 0.227 176.858 176.600 0.052 0.000 0.942 91 K CA -1.201 55.130 56.287 0.073 0.000 0.816 91 K CB 2.245 34.782 32.500 0.061 0.000 1.155 91 K HN -0.199 nan 8.250 nan 0.000 0.428 92 K N 0.392 120.812 120.400 0.034 0.000 2.221 92 K HA 0.381 4.704 4.320 0.004 0.000 0.243 92 K C 0.701 177.310 176.600 0.015 0.000 0.968 92 K CA -0.468 55.836 56.287 0.029 0.000 0.846 92 K CB 1.653 34.167 32.500 0.023 0.000 1.141 92 K HN 0.668 nan 8.250 nan 0.000 0.434 93 A N 1.488 124.314 122.820 0.010 0.000 1.873 93 A HA -0.219 4.104 4.320 0.004 0.000 0.218 93 A C 1.241 178.826 177.584 0.002 0.000 1.193 93 A CA 2.339 54.378 52.037 0.003 0.000 0.629 93 A CB -0.816 18.183 19.000 -0.002 0.000 0.826 93 A HN 0.926 nan 8.150 nan 0.000 0.447 94 D N -1.094 119.306 120.400 0.001 0.000 2.358 94 D HA -0.000 4.642 4.640 0.004 0.000 0.241 94 D C 0.453 176.752 176.300 -0.001 0.000 1.094 94 D CA 0.642 54.641 54.000 -0.001 0.000 0.907 94 D CB -0.664 40.135 40.800 -0.002 0.000 0.893 94 D HN 0.578 nan 8.370 nan 0.000 0.528 95 K N -1.273 119.128 120.400 0.002 0.000 3.209 95 K HA -0.234 4.089 4.320 0.004 0.000 0.289 95 K C -0.381 176.217 176.600 -0.002 0.000 1.191 95 K CA 0.824 57.112 56.287 0.002 0.000 0.851 95 K CB -1.393 31.107 32.500 0.001 0.000 1.242 95 K HN 0.344 nan 8.250 nan 0.000 0.480 96 K N 0.561 120.958 120.400 -0.004 0.000 2.123 96 K HA 0.340 4.662 4.320 0.004 0.000 0.259 96 K C -2.576 174.014 176.600 -0.016 0.000 0.960 96 K CA -2.265 54.015 56.287 -0.011 0.000 0.872 96 K CB 1.178 33.671 32.500 -0.012 0.000 1.079 96 K HN -0.235 nan 8.250 nan 0.000 0.440 97 P HA -0.060 nan 4.420 nan 0.000 0.269 97 P C -0.590 176.673 177.300 -0.062 0.000 1.209 97 P CA -0.523 62.554 63.100 -0.038 0.000 0.776 97 P CB 0.493 32.170 31.700 -0.038 0.000 0.876 98 V N 0.510 120.351 119.914 -0.121 0.000 2.715 98 V HA 0.189 4.311 4.120 0.004 0.000 0.299 98 V C 0.447 176.455 176.094 -0.142 0.000 1.054 98 V CA -0.672 61.495 62.300 -0.223 0.000 1.077 98 V CB 0.143 31.572 31.823 -0.656 0.000 0.972 98 V HN 0.394 nan 8.190 nan 0.000 0.484 99 K N 4.428 124.790 120.400 -0.063 0.000 2.472 99 K HA 0.018 4.340 4.320 0.004 0.000 0.280 99 K C 0.547 177.254 176.600 0.177 0.000 1.028 99 K CA 0.688 57.013 56.287 0.062 0.000 1.045 99 K CB -0.204 32.366 32.500 0.117 0.000 0.902 99 K HN 1.009 nan 8.250 nan 0.000 0.478 100 N N 1.848 120.640 118.700 0.154 0.000 2.735 100 N HA -0.213 4.529 4.740 0.004 0.000 0.248 100 N C 0.695 176.312 175.510 0.179 0.000 1.083 100 N CA 0.849 53.995 53.050 0.159 0.000 0.703 100 N CB -1.557 37.050 38.487 0.199 0.000 1.005 100 N HN 0.453 nan 8.380 nan 0.000 0.550 101 V N 1.021 120.978 119.914 0.071 0.000 2.392 101 V HA -0.284 3.838 4.120 0.004 0.000 0.249 101 V C 2.249 178.305 176.094 -0.063 0.000 1.059 101 V CA 2.739 65.036 62.300 -0.004 0.000 1.051 101 V CB -0.106 31.657 31.823 -0.100 0.000 0.658 101 V HN 0.509 nan 8.190 nan 0.000 0.455 102 D N -0.010 120.353 120.400 -0.061 0.000 2.116 102 D HA -0.263 4.379 4.640 0.004 0.000 0.193 102 D C 2.016 178.263 176.300 -0.088 0.000 0.998 102 D CA 2.284 56.232 54.000 -0.086 0.000 0.836 102 D CB -0.690 40.075 40.800 -0.059 0.000 0.951 102 D HN 0.526 nan 8.370 nan 0.000 0.449 103 L N -1.519 119.652 121.223 -0.087 0.000 2.095 103 L HA 0.022 4.365 4.340 0.004 0.000 0.204 103 L C 2.804 179.622 176.870 -0.086 0.000 1.080 103 L CA 0.724 55.481 54.840 -0.139 0.000 0.759 103 L CB -0.656 41.259 42.059 -0.240 0.000 0.914 103 L HN 0.043 nan 8.230 nan 0.000 0.439 104 W N 1.081 122.411 121.300 0.050 0.000 2.342 104 W HA -0.170 4.491 4.660 0.002 0.000 0.297 104 W C 2.605 179.163 176.519 0.065 0.000 1.213 104 W CA 0.747 58.194 57.345 0.170 0.000 1.251 104 W CB 0.001 29.644 29.460 0.306 0.000 1.136 104 W HN 0.016 nan 8.180 nan 0.000 0.526 105 K N -0.007 120.359 120.400 -0.058 0.000 2.103 105 K HA -0.065 4.257 4.320 0.004 0.000 0.204 105 K C 1.968 178.525 176.600 -0.071 0.000 1.052 105 K CA 0.981 57.069 56.287 -0.331 0.000 0.945 105 K CB -0.234 31.897 32.500 -0.615 0.000 0.722 105 K HN 0.140 nan 8.250 nan 0.000 0.443 106 R N 0.589 121.066 120.500 -0.038 0.000 2.075 106 R HA -0.101 4.241 4.340 0.004 0.000 0.232 106 R C 2.317 178.651 176.300 0.057 0.000 1.126 106 R CA 0.885 56.979 56.100 -0.010 0.000 0.963 106 R CB -0.359 29.918 30.300 -0.038 0.000 0.858 106 R HN 0.077 nan 8.270 nan 0.000 0.435 107 L N 1.444 122.733 121.223 0.110 0.000 2.017 107 L HA -0.188 4.154 4.340 0.004 0.000 0.208 107 L C 1.730 178.755 176.870 0.259 0.000 1.073 107 L CA 2.104 57.055 54.840 0.186 0.000 0.745 107 L CB -0.628 41.576 42.059 0.242 0.000 0.894 107 L HN 0.090 nan 8.230 nan 0.000 0.432 108 D N -0.840 119.754 120.400 0.323 0.000 2.149 108 D HA -0.196 4.446 4.640 0.004 0.000 0.198 108 D C 2.074 178.508 176.300 0.223 0.000 0.990 108 D CA 1.390 55.593 54.000 0.338 0.000 0.839 108 D CB -0.001 41.083 40.800 0.474 0.000 0.948 108 D HN 0.467 nan 8.370 nan 0.000 0.460 109 A N 0.409 123.319 122.820 0.150 0.000 1.873 109 A HA 0.085 4.408 4.320 0.004 0.000 0.215 109 A C 2.393 180.027 177.584 0.083 0.000 1.186 109 A CA 1.997 54.090 52.037 0.092 0.000 0.616 109 A CB -1.114 17.911 19.000 0.041 0.000 0.823 109 A HN 0.333 nan 8.150 nan 0.000 0.442 110 A N -0.242 122.636 122.820 0.096 0.000 1.902 110 A HA -0.013 4.309 4.320 0.004 0.000 0.217 110 A C 2.170 179.847 177.584 0.155 0.000 1.181 110 A CA 1.418 53.519 52.037 0.107 0.000 0.623 110 A CB -0.613 18.441 19.000 0.089 0.000 0.818 110 A HN 0.469 nan 8.150 nan 0.000 0.443 111 L N -0.657 120.670 121.223 0.174 0.000 2.012 111 L HA -0.162 4.180 4.340 0.004 0.000 0.210 111 L C 2.719 179.676 176.870 0.145 0.000 1.073 111 L CA 1.257 56.211 54.840 0.191 0.000 0.748 111 L CB -0.854 41.368 42.059 0.273 0.000 0.891 111 L HN 0.493 nan 8.230 nan 0.000 0.431 112 G N -0.642 108.228 108.800 0.117 0.000 2.625 112 G HA2 -0.165 3.797 3.960 0.004 0.000 0.214 112 G HA3 -0.165 3.797 3.960 0.004 0.000 0.214 112 G C 1.567 176.462 174.900 -0.008 0.000 1.132 112 G CA 0.017 45.159 45.100 0.070 0.000 0.782 112 G HN 0.209 nan 8.290 nan 0.000 0.538 113 R N -0.126 120.324 120.500 -0.083 0.000 2.299 113 R HA 0.146 4.488 4.340 0.004 0.000 0.197 113 R C 0.110 176.049 176.300 -0.602 0.000 0.971 113 R CA 0.443 56.334 56.100 -0.348 0.000 1.030 113 R CB -0.050 29.983 30.300 -0.444 0.000 0.932 113 R HN 0.439 nan 8.270 nan 0.000 0.477 114 H N -0.713 118.447 119.070 0.150 0.000 2.942 114 H HA 0.291 4.850 4.556 0.005 0.000 0.316 114 H C -0.870 174.497 175.328 0.064 0.000 1.323 114 H CA -0.864 55.250 56.048 0.111 0.000 1.144 114 H CB 1.610 31.323 29.762 -0.082 0.000 1.866 114 H HN -0.265 nan 8.280 nan 0.000 0.545 115 K N 2.051 122.501 120.400 0.083 0.000 2.268 115 K HA 0.277 4.600 4.320 0.004 0.000 0.276 115 K C -0.706 175.860 176.600 -0.057 0.000 1.080 115 K CA -0.460 55.848 56.287 0.036 0.000 0.910 115 K CB 0.051 32.555 32.500 0.007 0.000 1.163 115 K HN 0.270 nan 8.250 nan 0.000 0.465 116 I N 3.436 123.967 120.570 -0.064 0.000 2.488 116 I HA 0.328 4.500 4.170 0.004 0.000 0.299 116 I C 0.094 176.081 176.117 -0.217 0.000 0.984 116 I CA -0.580 60.587 61.300 -0.223 0.000 1.250 116 I CB 1.314 39.133 38.000 -0.301 0.000 1.389 116 I HN 0.515 nan 8.210 nan 0.000 0.488 117 K N 5.829 126.017 120.400 -0.354 0.000 2.656 117 K HA 0.245 4.567 4.320 0.004 0.000 0.241 117 K C -1.815 174.553 176.600 -0.387 0.000 0.967 117 K CA -0.433 55.708 56.287 -0.245 0.000 0.946 117 K CB 0.922 33.314 32.500 -0.180 0.000 1.164 117 K HN 0.450 nan 8.250 nan 0.000 0.459 118 W N 3.188 124.276 121.300 -0.353 0.000 2.345 118 W HA 0.232 4.894 4.660 0.002 0.000 0.308 118 W C 0.452 176.525 176.519 -0.743 0.000 1.273 118 W CA -0.388 56.548 57.345 -0.682 0.000 1.243 118 W CB 0.769 29.606 29.460 -1.038 0.000 1.260 118 W HN 0.260 nan 8.180 nan 0.000 0.509 119 E N 3.367 123.308 120.200 -0.432 0.000 2.121 119 E HA 0.103 4.456 4.350 0.004 0.000 0.255 119 E C -1.047 175.424 176.600 -0.215 0.000 0.906 119 E CA -0.722 55.520 56.400 -0.265 0.000 0.745 119 E CB 0.452 30.073 29.700 -0.131 0.000 1.155 119 E HN 0.375 nan 8.360 nan 0.000 0.424 120 W N 2.292 123.662 121.300 0.117 0.000 2.251 120 W HA 0.138 4.800 4.660 0.003 0.000 0.327 120 W C 0.165 176.711 176.519 0.045 0.000 1.361 120 W CA -0.626 56.767 57.345 0.081 0.000 1.234 120 W CB 0.531 30.016 29.460 0.042 0.000 1.212 120 W HN 0.156 nan 8.180 nan 0.000 0.557 121 V N 4.605 124.666 119.914 0.246 0.000 2.394 121 V HA 0.219 4.341 4.120 0.004 0.000 0.282 121 V C 0.166 176.318 176.094 0.097 0.000 1.031 121 V CA -1.258 61.059 62.300 0.028 0.000 0.881 121 V CB 1.285 32.945 31.823 -0.272 0.000 0.982 121 V HN 0.423 nan 8.190 nan 0.000 0.451 122 K N 3.919 124.377 120.400 0.098 0.000 2.459 122 K HA 0.583 4.905 4.320 0.004 0.000 0.218 122 K C 0.229 176.903 176.600 0.123 0.000 1.067 122 K CA -0.112 56.246 56.287 0.118 0.000 1.045 122 K CB 1.193 33.764 32.500 0.119 0.000 1.623 122 K HN 1.040 nan 8.250 nan 0.000 0.509 123 G N 1.572 110.452 108.800 0.134 0.000 3.448 123 G HA2 -0.154 3.809 3.960 0.004 0.000 0.685 123 G HA3 -0.154 3.809 3.960 0.004 0.000 0.685 123 G C -0.110 174.920 174.900 0.217 0.000 1.151 123 G CA -0.938 44.265 45.100 0.172 0.000 1.023 123 G HN 0.600 nan 8.290 nan 0.000 0.499 124 H N 0.921 120.026 119.070 0.059 0.000 2.518 124 H HA 0.180 4.738 4.556 0.003 0.000 0.292 124 H C 2.468 177.941 175.328 0.241 0.000 1.068 124 H CA 1.874 57.981 56.048 0.098 0.000 1.275 124 H CB 0.040 29.850 29.762 0.080 0.000 1.375 124 H HN 1.125 nan 8.280 nan 0.000 0.563 125 A N 0.239 123.242 122.820 0.305 0.000 2.553 125 A HA 0.352 4.674 4.320 0.004 0.000 0.258 125 A C 1.673 179.383 177.584 0.210 0.000 1.069 125 A CA 0.927 53.092 52.037 0.212 0.000 0.767 125 A CB -0.832 18.256 19.000 0.145 0.000 0.997 125 A HN 0.681 nan 8.150 nan 0.000 0.512 126 G N 2.287 111.152 108.800 0.107 0.000 2.232 126 G HA2 -0.199 3.763 3.960 0.004 0.000 0.226 126 G HA3 -0.199 3.763 3.960 0.004 0.000 0.226 126 G C 0.058 174.857 174.900 -0.168 0.000 0.996 126 G CA 0.421 45.493 45.100 -0.045 0.000 0.626 126 G HN 1.104 nan 8.290 nan 0.000 0.509 127 H N 1.995 121.069 119.070 0.006 0.000 2.818 127 H HA 0.385 4.944 4.556 0.004 0.000 0.269 127 H C -0.830 174.451 175.328 -0.079 0.000 1.277 127 H CA -1.288 54.739 56.048 -0.035 0.000 1.290 127 H CB 1.356 31.086 29.762 -0.054 0.000 1.479 127 H HN 0.200 nan 8.280 nan 0.000 0.507 128 P HA -0.238 nan 4.420 nan 0.000 0.214 128 P C 0.854 178.068 177.300 -0.143 0.000 1.163 128 P CA 1.354 64.407 63.100 -0.078 0.000 0.889 128 P CB 0.705 32.342 31.700 -0.105 0.000 0.790 129 E N -0.021 119.978 120.200 -0.334 0.000 2.077 129 E HA -0.162 4.190 4.350 0.004 0.000 0.193 129 E C 1.978 178.447 176.600 -0.219 0.000 0.989 129 E CA 1.456 57.554 56.400 -0.503 0.000 0.800 129 E CB -1.061 27.712 29.700 -1.546 0.000 0.746 129 E HN 0.376 nan 8.360 nan 0.000 0.452 130 N N 0.391 119.014 118.700 -0.129 0.000 2.244 130 N HA -0.120 4.622 4.740 0.004 0.000 0.183 130 N C 1.382 176.926 175.510 0.057 0.000 1.016 130 N CA 1.060 54.056 53.050 -0.089 0.000 0.866 130 N CB 0.035 38.272 38.487 -0.417 0.000 0.980 130 N HN 0.226 nan 8.380 nan 0.000 0.430 131 E N 0.319 120.573 120.200 0.091 0.000 2.150 131 E HA -0.074 4.278 4.350 0.004 0.000 0.193 131 E C 1.819 178.491 176.600 0.120 0.000 0.985 131 E CA 0.663 57.179 56.400 0.193 0.000 0.814 131 E CB 0.057 29.831 29.700 0.123 0.000 0.752 131 E HN 0.343 nan 8.360 nan 0.000 0.466 132 R N 0.037 120.567 120.500 0.049 0.000 2.092 132 R HA -0.056 4.286 4.340 0.004 0.000 0.231 132 R C 2.431 178.774 176.300 0.072 0.000 1.119 132 R CA 1.118 57.237 56.100 0.033 0.000 0.970 132 R CB -0.311 29.978 30.300 -0.018 0.000 0.864 132 R HN 0.207 nan 8.270 nan 0.000 0.440 133 C N 0.567 119.932 119.300 0.109 0.000 2.440 133 C HA -0.090 4.372 4.460 0.004 0.000 0.278 133 C C 2.301 177.390 174.990 0.166 0.000 1.295 133 C CA 0.762 59.875 59.018 0.158 0.000 1.738 133 C CB -0.728 27.139 27.740 0.212 0.000 1.987 133 C HN 0.546 nan 8.230 nan 0.000 0.492 134 D N 0.823 121.339 120.400 0.193 0.000 2.117 134 D HA -0.141 4.501 4.640 0.004 0.000 0.197 134 D C 2.116 178.466 176.300 0.083 0.000 0.987 134 D CA 1.429 55.515 54.000 0.144 0.000 0.829 134 D CB -0.204 40.678 40.800 0.137 0.000 0.961 134 D HN 0.403 nan 8.370 nan 0.000 0.460 135 E N 0.000 120.245 120.200 0.074 0.000 2.106 135 E HA -0.100 4.252 4.350 0.004 0.000 0.192 135 E C 2.477 179.097 176.600 0.033 0.000 0.984 135 E CA 0.396 56.822 56.400 0.043 0.000 0.806 135 E CB -0.257 29.463 29.700 0.034 0.000 0.750 135 E HN 0.432 nan 8.360 nan 0.000 0.458 136 L N 0.588 121.838 121.223 0.044 0.000 2.027 136 L HA -0.144 4.198 4.340 0.004 0.000 0.206 136 L C 2.586 179.466 176.870 0.017 0.000 1.074 136 L CA 1.161 56.017 54.840 0.026 0.000 0.745 136 L CB -0.503 41.583 42.059 0.045 0.000 0.898 136 L HN 0.062 nan 8.230 nan 0.000 0.433 137 A N -0.292 122.560 122.820 0.054 0.000 1.902 137 A HA -0.187 4.135 4.320 0.004 0.000 0.217 137 A C 2.390 179.992 177.584 0.030 0.000 1.181 137 A CA 1.309 53.379 52.037 0.055 0.000 0.623 137 A CB -0.405 18.660 19.000 0.109 0.000 0.818 137 A HN 0.243 nan 8.150 nan 0.000 0.443 138 R N -0.453 120.063 120.500 0.027 0.000 2.073 138 R HA -0.082 4.260 4.340 0.004 0.000 0.234 138 R C 2.488 178.790 176.300 0.002 0.000 1.134 138 R CA 1.439 57.547 56.100 0.014 0.000 0.952 138 R CB -1.120 29.188 30.300 0.012 0.000 0.850 138 R HN 0.530 nan 8.270 nan 0.000 0.433 139 A N 1.251 124.069 122.820 -0.003 0.000 1.908 139 A HA -0.107 4.215 4.320 0.004 0.000 0.218 139 A C 2.403 179.971 177.584 -0.027 0.000 1.181 139 A CA 1.961 53.989 52.037 -0.014 0.000 0.627 139 A CB -0.610 18.380 19.000 -0.017 0.000 0.818 139 A HN 0.368 nan 8.150 nan 0.000 0.445 140 A N -0.255 122.541 122.820 -0.040 0.000 1.933 140 A HA 0.181 4.503 4.320 0.004 0.000 0.218 140 A C 2.462 180.024 177.584 -0.037 0.000 1.175 140 A CA 1.965 53.963 52.037 -0.064 0.000 0.628 140 A CB -0.938 17.993 19.000 -0.115 0.000 0.814 140 A HN 1.095 nan 8.150 nan 0.000 0.444 141 A N -0.650 122.164 122.820 -0.009 0.000 2.019 141 A HA -0.068 4.254 4.320 0.004 0.000 0.219 141 A C 2.133 179.716 177.584 -0.001 0.000 1.164 141 A CA 1.649 53.691 52.037 0.009 0.000 0.644 141 A CB -0.507 18.503 19.000 0.017 0.000 0.805 141 A HN 0.540 nan 8.150 nan 0.000 0.449 142 M N -0.909 118.685 119.600 -0.009 0.000 2.558 142 M HA 0.013 4.495 4.480 0.004 0.000 0.255 142 M C -0.429 175.861 176.300 -0.016 0.000 1.113 142 M CA 0.659 55.953 55.300 -0.010 0.000 1.097 142 M CB -0.071 32.523 32.600 -0.009 0.000 1.426 142 M HN 0.388 nan 8.290 nan 0.000 0.488 143 N N 0.399 119.083 118.700 -0.026 0.000 2.703 143 N HA 0.206 4.948 4.740 0.004 0.000 0.283 143 N C -2.674 172.805 175.510 -0.051 0.000 1.851 143 N CA -0.955 52.074 53.050 -0.034 0.000 0.826 143 N CB 0.506 38.970 38.487 -0.038 0.000 1.239 143 N HN 0.038 nan 8.380 nan 0.000 0.495 144 P HA 0.105 nan 4.420 nan 0.000 0.271 144 P C 0.252 177.503 177.300 -0.081 0.000 1.216 144 P CA 0.043 63.104 63.100 -0.065 0.000 0.776 144 P CB 1.507 33.195 31.700 -0.020 0.000 0.881 145 T N -0.627 113.845 114.554 -0.137 0.000 3.130 145 T HA 0.290 4.642 4.350 0.004 0.000 0.288 145 T C 0.403 175.015 174.700 -0.146 0.000 0.936 145 T CA -0.125 61.905 62.100 -0.116 0.000 0.897 145 T CB -0.171 68.632 68.868 -0.107 0.000 1.178 145 T HN 0.188 nan 8.240 nan 0.000 0.543 146 L N 1.085 122.155 121.223 -0.256 0.000 2.303 146 L HA 0.696 5.038 4.340 0.004 0.000 0.266 146 L C -0.344 176.476 176.870 -0.083 0.000 1.011 146 L CA -1.102 53.571 54.840 -0.279 0.000 0.818 146 L CB 2.260 43.907 42.059 -0.686 0.000 1.326 146 L HN 0.177 nan 8.230 nan 0.000 0.435 147 E N 0.651 120.901 120.200 0.084 0.000 2.183 147 E HA 0.108 4.460 4.350 0.004 0.000 0.271 147 E C -1.407 175.419 176.600 0.377 0.000 0.919 147 E CA -0.675 55.848 56.400 0.205 0.000 0.781 147 E CB 1.658 31.430 29.700 0.121 0.000 1.140 147 E HN 0.436 nan 8.360 nan 0.000 0.402 148 D N 3.672 124.282 120.400 0.350 0.000 2.522 148 D HA 0.015 4.658 4.640 0.004 0.000 0.218 148 D C 0.992 177.383 176.300 0.152 0.000 1.149 148 D CA 0.062 54.180 54.000 0.197 0.000 0.981 148 D CB 0.618 41.425 40.800 0.012 0.000 1.041 148 D HN 0.560 nan 8.370 nan 0.000 0.518 149 T N 1.090 115.721 114.554 0.129 0.000 2.737 149 T HA -0.145 4.207 4.350 0.004 0.000 0.269 149 T C 1.874 176.610 174.700 0.060 0.000 1.040 149 T CA 1.977 64.128 62.100 0.084 0.000 1.142 149 T CB -0.240 68.668 68.868 0.066 0.000 0.861 149 T HN 0.405 nan 8.240 nan 0.000 0.456 150 G N -0.821 108.009 108.800 0.049 0.000 2.432 150 G HA2 -0.034 3.928 3.960 0.004 0.000 0.219 150 G HA3 -0.034 3.928 3.960 0.004 0.000 0.219 150 G C 0.683 175.629 174.900 0.077 0.000 1.135 150 G CA 0.431 45.551 45.100 0.032 0.000 0.767 150 G HN 0.704 nan 8.290 nan 0.000 0.550 151 Y N 0.000 120.277 120.300 -0.039 0.000 2.660 151 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 151 Y CA 0.000 58.081 58.100 -0.031 0.000 1.940 151 Y CB 0.000 38.442 38.460 -0.030 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758