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 2z1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKRVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKKRGW KKADKKPVKN DATA SEQUENCE VDLWKRLDAA LGRHKIKWEW VKGHAGHPEN ERCDELARAA AMKPKLEDTG DATA SEQUENCE YQVEV 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 L N 4.584 125.837 121.223 0.050 0.000 2.490 2 L HA 0.160 4.500 4.340 -0.000 0.000 0.274 2 L C 0.561 177.459 176.870 0.048 0.000 1.201 2 L CA 0.305 55.177 54.840 0.053 0.000 0.869 2 L CB 0.374 42.462 42.059 0.049 0.000 1.123 2 L HN 0.627 nan 8.230 nan 0.000 0.484 3 K N 2.735 123.170 120.400 0.058 0.000 2.511 3 K HA -0.013 4.307 4.320 -0.000 0.000 0.280 3 K C -0.100 176.546 176.600 0.077 0.000 1.008 3 K CA 0.134 56.492 56.287 0.118 0.000 1.050 3 K CB 0.376 32.893 32.500 0.028 0.000 0.889 3 K HN 0.287 nan 8.250 nan 0.000 0.484 4 R N 2.642 123.233 120.500 0.151 0.000 2.295 4 R HA 0.308 4.648 4.340 -0.000 0.000 0.324 4 R C -1.480 174.900 176.300 0.133 0.000 0.968 4 R CA -0.469 55.669 56.100 0.064 0.000 0.837 4 R CB 1.050 31.363 30.300 0.022 0.000 1.133 4 R HN 0.291 nan 8.270 nan 0.000 0.450 5 V N 4.112 124.035 119.914 0.015 0.000 2.709 5 V HA 0.410 4.530 4.120 -0.000 0.000 0.308 5 V C -0.598 175.438 176.094 -0.096 0.000 1.062 5 V CA -0.888 61.421 62.300 0.015 0.000 0.901 5 V CB 2.124 33.906 31.823 -0.068 0.000 1.003 5 V HN 0.795 nan 8.190 nan 0.000 0.425 6 E N 4.313 124.474 120.200 -0.065 0.000 2.191 6 E HA 0.689 5.039 4.350 -0.000 0.000 0.278 6 E C -1.175 175.281 176.600 -0.239 0.000 0.972 6 E CA -0.484 55.802 56.400 -0.191 0.000 0.804 6 E CB 2.502 32.161 29.700 -0.068 0.000 1.110 6 E HN 0.497 nan 8.360 nan 0.000 0.394 7 I N 2.995 123.272 120.570 -0.488 0.000 2.498 7 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 7 I C -1.145 174.603 176.117 -0.614 0.000 1.032 7 I CA -0.754 60.317 61.300 -0.381 0.000 1.073 7 I CB 1.131 38.935 38.000 -0.327 0.000 1.251 7 I HN 0.415 nan 8.210 nan 0.000 0.426 8 F N 3.234 123.164 119.950 -0.033 0.000 2.507 8 F HA 0.608 5.135 4.527 -0.000 0.000 0.325 8 F C 0.329 176.146 175.800 0.027 0.000 1.116 8 F CA -0.589 57.411 58.000 0.000 0.000 0.930 8 F CB 2.353 41.368 39.000 0.025 0.000 1.146 8 F HN 0.343 nan 8.300 nan 0.000 0.447 9 T N -0.755 113.913 114.554 0.189 0.000 2.903 9 T HA 0.748 5.098 4.350 -0.000 0.000 0.299 9 T C -1.773 173.033 174.700 0.177 0.000 1.093 9 T CA -0.641 61.553 62.100 0.157 0.000 1.002 9 T CB 2.595 71.513 68.868 0.083 0.000 1.127 9 T HN 0.509 nan 8.240 nan 0.000 0.488 10 D N -0.759 119.748 120.400 0.178 0.000 2.706 10 D HA 0.611 5.251 4.640 -0.000 0.000 0.227 10 D C -0.877 175.534 176.300 0.185 0.000 1.233 10 D CA 0.026 54.130 54.000 0.174 0.000 0.768 10 D CB 1.973 42.879 40.800 0.177 0.000 1.490 10 D HN 1.127 nan 8.370 nan 0.000 0.458 11 G N 0.284 109.179 108.800 0.157 0.000 2.733 11 G HA2 0.684 4.644 3.960 -0.000 0.000 0.297 11 G HA3 0.684 4.644 3.960 -0.000 0.000 0.297 11 G C -1.243 173.719 174.900 0.105 0.000 1.422 11 G CA -0.257 44.939 45.100 0.160 0.000 0.942 11 G HN 0.786 nan 8.290 nan 0.000 0.510 12 S N -1.409 114.343 115.700 0.088 0.000 2.636 12 S HA 0.733 5.203 4.470 -0.000 0.000 0.268 12 S C -1.101 173.517 174.600 0.031 0.000 1.159 12 S CA -0.842 57.388 58.200 0.050 0.000 0.815 12 S CB 1.393 64.628 63.200 0.059 0.000 1.130 12 S HN 1.093 nan 8.310 nan 0.000 0.471 13 C N 1.129 120.434 119.300 0.008 0.000 2.634 13 C HA 0.583 5.043 4.460 -0.000 0.000 0.313 13 C C 0.201 175.193 174.990 0.004 0.000 1.198 13 C CA -0.926 58.090 59.018 -0.003 0.000 1.605 13 C CB 0.881 28.598 27.740 -0.038 0.000 2.196 13 C HN 0.857 nan 8.230 nan 0.000 0.486 14 L N 3.574 124.801 121.223 0.006 0.000 2.376 14 L HA 0.431 4.771 4.340 -0.000 0.000 0.250 14 L C 0.939 177.812 176.870 0.005 0.000 1.335 14 L CA 0.618 55.463 54.840 0.009 0.000 1.214 14 L CB -1.353 40.712 42.059 0.010 0.000 1.395 14 L HN 1.113 nan 8.230 nan 0.000 0.424 15 G N 1.306 110.107 108.800 0.003 0.000 3.055 15 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 15 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 15 G C -1.089 173.806 174.900 -0.008 0.000 1.087 15 G CA -0.932 44.170 45.100 0.002 0.000 0.779 15 G HN 0.529 nan 8.290 nan 0.000 0.599 16 N N 2.046 120.741 118.700 -0.008 0.000 2.417 16 N HA 0.762 5.501 4.740 -0.000 0.000 0.274 16 N C -1.001 174.507 175.510 -0.003 0.000 0.987 16 N CA -1.185 51.852 53.050 -0.021 0.000 0.912 16 N CB 1.652 40.122 38.487 -0.028 0.000 1.177 16 N HN 0.639 nan 8.380 nan 0.000 0.490 17 P HA 0.662 nan 4.420 nan 0.000 0.278 17 P C -0.226 177.057 177.300 -0.027 0.000 1.266 17 P CA -0.407 62.670 63.100 -0.040 0.000 0.807 17 P CB 1.374 33.084 31.700 0.018 0.000 1.094 18 G N -0.482 108.280 108.800 -0.063 0.000 2.325 18 G HA2 0.330 4.289 3.960 -0.000 0.000 0.295 18 G HA3 0.330 4.289 3.960 -0.000 0.000 0.295 18 G C -3.401 171.482 174.900 -0.029 0.000 1.274 18 G CA -0.832 44.254 45.100 -0.023 0.000 0.857 18 G HN 0.305 nan 8.290 nan 0.000 0.499 19 P HA 0.400 nan 4.420 nan 0.000 0.264 19 P C 0.322 177.632 177.300 0.017 0.000 1.193 19 P CA 0.781 63.891 63.100 0.017 0.000 0.763 19 P CB 1.167 32.877 31.700 0.016 0.000 0.810 20 G N 1.566 110.396 108.800 0.049 0.000 2.816 20 G HA2 0.798 4.758 3.960 -0.000 0.000 0.288 20 G HA3 0.798 4.758 3.960 -0.000 0.000 0.288 20 G C -0.925 174.049 174.900 0.123 0.000 1.334 20 G CA -0.972 44.163 45.100 0.059 0.000 0.978 20 G HN 0.643 nan 8.290 nan 0.000 0.493 21 G N -1.694 107.180 108.800 0.123 0.000 2.601 21 G HA2 0.677 4.637 3.960 -0.000 0.000 0.291 21 G HA3 0.677 4.637 3.960 -0.000 0.000 0.291 21 G C -1.665 173.337 174.900 0.170 0.000 1.456 21 G CA -0.398 44.769 45.100 0.111 0.000 0.804 21 G HN 1.406 nan 8.290 nan 0.000 0.499 22 Y N -1.282 119.099 120.300 0.136 0.000 2.609 22 Y HA 0.896 5.446 4.550 -0.000 0.000 0.342 22 Y C -0.034 175.935 175.900 0.115 0.000 1.058 22 Y CA -1.748 56.421 58.100 0.115 0.000 1.055 22 Y CB 1.766 40.298 38.460 0.119 0.000 1.292 22 Y HN 1.130 nan 8.280 nan 0.000 0.476 23 G N 0.249 109.320 108.800 0.451 0.000 2.753 23 G HA2 0.757 4.717 3.960 -0.000 0.000 0.297 23 G HA3 0.757 4.717 3.960 -0.000 0.000 0.297 23 G C -2.113 172.992 174.900 0.341 0.000 1.430 23 G CA -0.482 44.818 45.100 0.334 0.000 1.040 23 G HN 1.215 nan 8.290 nan 0.000 0.530 24 A N 1.591 124.626 122.820 0.358 0.000 2.475 24 A HA 0.864 5.184 4.320 -0.000 0.000 0.301 24 A C -1.088 176.693 177.584 0.329 0.000 1.059 24 A CA -0.599 51.606 52.037 0.280 0.000 0.710 24 A CB 1.373 20.467 19.000 0.156 0.000 1.288 24 A HN 0.717 nan 8.150 nan 0.000 0.408 25 I N 1.994 122.742 120.570 0.297 0.000 2.418 25 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 25 I C -0.905 175.398 176.117 0.310 0.000 1.008 25 I CA -0.387 61.096 61.300 0.306 0.000 1.104 25 I CB 1.774 39.918 38.000 0.240 0.000 1.264 25 I HN 0.609 nan 8.210 nan 0.000 0.438 26 L N 7.470 128.870 121.223 0.295 0.000 2.294 26 L HA 0.546 4.886 4.340 -0.000 0.000 0.283 26 L C -0.412 176.581 176.870 0.206 0.000 1.015 26 L CA -0.422 54.539 54.840 0.202 0.000 0.831 26 L CB 0.811 42.997 42.059 0.212 0.000 1.217 26 L HN 0.626 nan 8.230 nan 0.000 0.420 27 R N 4.319 124.935 120.500 0.193 0.000 2.532 27 R HA 0.431 4.771 4.340 -0.000 0.000 0.295 27 R C -2.095 174.331 176.300 0.211 0.000 0.968 27 R CA -0.513 55.701 56.100 0.189 0.000 0.916 27 R CB 1.689 32.111 30.300 0.203 0.000 1.124 27 R HN 0.672 nan 8.270 nan 0.000 0.463 28 Y N 3.680 124.001 120.300 0.035 0.000 2.348 28 Y HA 0.234 4.784 4.550 -0.000 0.000 0.321 28 Y C -0.757 175.150 175.900 0.012 0.000 1.163 28 Y CA -0.730 57.377 58.100 0.012 0.000 1.070 28 Y CB 1.114 39.576 38.460 0.004 0.000 1.250 28 Y HN 0.789 nan 8.280 nan 0.000 0.425 29 R N 4.378 124.560 120.500 -0.530 0.000 3.333 29 R HA -0.210 4.129 4.340 -0.000 0.000 0.256 29 R C 0.983 177.180 176.300 -0.172 0.000 1.010 29 R CA 1.310 57.151 56.100 -0.431 0.000 0.680 29 R CB -1.984 27.938 30.300 -0.630 0.000 1.102 29 R HN 1.743 nan 8.270 nan 0.000 0.440 30 G N -0.589 108.157 108.800 -0.091 0.000 2.212 30 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.266 30 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.266 30 G C 0.231 175.130 174.900 -0.003 0.000 0.978 30 G CA 0.809 45.887 45.100 -0.036 0.000 0.632 30 G HN 0.464 nan 8.290 nan 0.000 0.537 31 R N 0.931 121.443 120.500 0.020 0.000 2.346 31 R HA 0.551 4.891 4.340 -0.000 0.000 0.311 31 R C -0.319 176.035 176.300 0.089 0.000 0.983 31 R CA -0.438 55.695 56.100 0.055 0.000 0.880 31 R CB 1.162 31.509 30.300 0.078 0.000 1.100 31 R HN 0.467 nan 8.270 nan 0.000 0.453 32 E N 2.126 122.368 120.200 0.070 0.000 2.207 32 E HA 0.319 4.669 4.350 -0.000 0.000 0.270 32 E C -0.920 175.725 176.600 0.075 0.000 0.927 32 E CA -0.923 55.531 56.400 0.090 0.000 0.799 32 E CB 2.659 32.401 29.700 0.069 0.000 1.172 32 E HN 0.236 nan 8.360 nan 0.000 0.404 33 K N 1.370 121.837 120.400 0.112 0.000 2.397 33 K HA 0.351 4.671 4.320 -0.000 0.000 0.253 33 K C -1.069 175.574 176.600 0.073 0.000 0.932 33 K CA -0.381 55.933 56.287 0.046 0.000 0.795 33 K CB 1.828 34.369 32.500 0.069 0.000 1.159 33 K HN 0.405 nan 8.250 nan 0.000 0.424 34 T N 3.015 117.514 114.554 -0.092 0.000 2.934 34 T HA 0.538 4.888 4.350 -0.000 0.000 0.283 34 T C -1.007 173.525 174.700 -0.280 0.000 1.005 34 T CA -0.153 61.931 62.100 -0.028 0.000 1.041 34 T CB 0.322 69.169 68.868 -0.035 0.000 1.042 34 T HN 0.362 nan 8.240 nan 0.000 0.505 35 F N 1.128 121.136 119.950 0.096 0.000 2.588 35 F HA 0.558 5.085 4.527 -0.000 0.000 0.314 35 F C 0.134 176.029 175.800 0.158 0.000 1.134 35 F CA -0.699 57.390 58.000 0.149 0.000 0.961 35 F CB 2.182 41.312 39.000 0.217 0.000 1.239 35 F HN 0.682 nan 8.300 nan 0.000 0.448 36 S N 1.838 117.635 115.700 0.161 0.000 2.587 36 S HA 0.983 5.453 4.470 -0.000 0.000 0.269 36 S C -1.450 172.843 174.600 -0.511 0.000 1.154 36 S CA -0.582 57.479 58.200 -0.233 0.000 0.824 36 S CB 2.012 65.139 63.200 -0.122 0.000 1.118 36 S HN 1.590 nan 8.310 nan 0.000 0.462 37 A N 0.061 122.369 122.820 -0.852 0.000 2.583 37 A HA 0.822 5.142 4.320 -0.000 0.000 0.298 37 A C -0.316 176.990 177.584 -0.464 0.000 1.055 37 A CA -0.293 51.382 52.037 -0.604 0.000 0.714 37 A CB 0.692 19.377 19.000 -0.524 0.000 1.277 37 A HN 1.977 nan 8.150 nan 0.000 0.406 38 G N 0.173 108.744 108.800 -0.383 0.000 2.452 38 G HA2 0.648 4.608 3.960 -0.000 0.000 0.324 38 G HA3 0.648 4.608 3.960 -0.000 0.000 0.324 38 G C -1.435 173.259 174.900 -0.343 0.000 1.214 38 G CA -0.414 44.561 45.100 -0.209 0.000 0.947 38 G HN 0.542 nan 8.290 nan 0.000 0.478 39 Y N 0.345 120.626 120.300 -0.031 0.000 2.468 39 Y HA 0.365 4.915 4.550 -0.000 0.000 0.342 39 Y C 1.798 177.688 175.900 -0.016 0.000 1.021 39 Y CA -0.723 57.370 58.100 -0.012 0.000 1.079 39 Y CB 2.151 40.611 38.460 0.000 0.000 1.226 39 Y HN 0.560 nan 8.280 nan 0.000 0.460 40 T N 0.657 115.291 114.554 0.132 0.000 2.635 40 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 40 T C 0.589 175.336 174.700 0.077 0.000 1.040 40 T CA 1.582 63.732 62.100 0.082 0.000 1.156 40 T CB -0.195 68.720 68.868 0.078 0.000 0.863 40 T HN 0.372 nan 8.240 nan 0.000 0.430 41 R N 0.011 120.566 120.500 0.091 0.000 2.533 41 R HA 0.589 4.929 4.340 -0.000 0.000 0.288 41 R C -0.795 175.427 176.300 -0.130 0.000 1.039 41 R CA -0.217 55.903 56.100 0.033 0.000 0.909 41 R CB 2.145 32.529 30.300 0.139 0.000 1.195 41 R HN 0.192 nan 8.270 nan 0.000 0.438 42 T N 0.421 114.746 114.554 -0.381 0.000 2.658 42 T HA 0.522 4.872 4.350 -0.000 0.000 0.306 42 T C -1.318 172.993 174.700 -0.649 0.000 1.544 42 T CA -0.081 61.578 62.100 -0.734 0.000 0.991 42 T CB 0.891 69.522 68.868 -0.396 0.000 1.774 42 T HN 0.649 nan 8.240 nan 0.000 0.479 43 T N 0.093 114.324 114.554 -0.538 0.000 2.926 43 T HA 0.505 4.854 4.350 -0.000 0.000 0.289 43 T C 0.948 175.531 174.700 -0.195 0.000 1.054 43 T CA -0.815 61.099 62.100 -0.310 0.000 1.015 43 T CB 1.296 70.016 68.868 -0.246 0.000 1.167 43 T HN 0.503 nan 8.240 nan 0.000 0.526 44 N N 1.212 119.831 118.700 -0.135 0.000 2.069 44 N HA -0.126 4.613 4.740 -0.000 0.000 0.191 44 N C 1.642 177.087 175.510 -0.109 0.000 1.031 44 N CA 1.539 54.536 53.050 -0.088 0.000 0.852 44 N CB -0.754 37.698 38.487 -0.057 0.000 1.018 44 N HN 0.680 nan 8.380 nan 0.000 0.423 45 N N 0.852 119.427 118.700 -0.208 0.000 2.069 45 N HA -0.101 4.638 4.740 -0.000 0.000 0.191 45 N C 1.820 177.242 175.510 -0.147 0.000 1.031 45 N CA 0.864 53.724 53.050 -0.316 0.000 0.852 45 N CB -0.064 37.916 38.487 -0.844 0.000 1.018 45 N HN 0.262 nan 8.380 nan 0.000 0.423 46 R N 0.231 120.631 120.500 -0.168 0.000 2.091 46 R HA -0.054 4.285 4.340 -0.000 0.000 0.238 46 R C 2.175 178.386 176.300 -0.148 0.000 1.136 46 R CA 1.146 57.150 56.100 -0.160 0.000 0.959 46 R CB -0.169 30.013 30.300 -0.197 0.000 0.856 46 R HN 0.262 nan 8.270 nan 0.000 0.437 47 M N 0.678 120.211 119.600 -0.111 0.000 2.086 47 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 47 M C 1.907 178.213 176.300 0.009 0.000 1.067 47 M CA 1.681 56.970 55.300 -0.018 0.000 1.116 47 M CB -0.850 31.776 32.600 0.043 0.000 1.348 47 M HN 0.128 nan 8.290 nan 0.000 0.407 48 E N 0.189 120.401 120.200 0.019 0.000 2.130 48 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 48 E C 2.161 178.765 176.600 0.006 0.000 0.998 48 E CA 1.056 57.491 56.400 0.058 0.000 0.806 48 E CB -0.165 29.603 29.700 0.113 0.000 0.738 48 E HN 0.437 nan 8.360 nan 0.000 0.459 49 L N -0.336 120.846 121.223 -0.068 0.000 2.068 49 L HA -0.122 4.217 4.340 -0.000 0.000 0.204 49 L C 2.475 179.236 176.870 -0.182 0.000 1.076 49 L CA 0.536 55.275 54.840 -0.169 0.000 0.753 49 L CB -0.222 41.644 42.059 -0.321 0.000 0.910 49 L HN 0.230 nan 8.230 nan 0.000 0.439 50 M N 0.314 119.788 119.600 -0.210 0.000 2.073 50 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 50 M C 2.337 178.326 176.300 -0.518 0.000 1.070 50 M CA 2.228 57.341 55.300 -0.312 0.000 1.103 50 M CB -0.559 31.882 32.600 -0.265 0.000 1.321 50 M HN 0.234 nan 8.290 nan 0.000 0.405 51 A N -0.392 122.141 122.820 -0.479 0.000 1.884 51 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 51 A C 2.383 179.798 177.584 -0.283 0.000 1.197 51 A CA 2.876 54.650 52.037 -0.440 0.000 0.637 51 A CB -1.642 17.328 19.000 -0.049 0.000 0.827 51 A HN 0.692 nan 8.150 nan 0.000 0.450 52 A N -0.532 122.200 122.820 -0.147 0.000 1.930 52 A HA -0.031 4.288 4.320 -0.000 0.000 0.217 52 A C 2.144 179.645 177.584 -0.138 0.000 1.175 52 A CA 1.461 53.445 52.037 -0.089 0.000 0.627 52 A CB -0.597 18.442 19.000 0.066 0.000 0.815 52 A HN 0.528 nan 8.150 nan 0.000 0.443 53 I N -0.375 120.102 120.570 -0.156 0.000 2.076 53 I HA -0.247 3.923 4.170 -0.000 0.000 0.237 53 I C 2.395 178.405 176.117 -0.178 0.000 1.059 53 I CA 1.518 62.738 61.300 -0.133 0.000 1.317 53 I CB -0.584 37.340 38.000 -0.126 0.000 1.037 53 I HN 0.163 nan 8.210 nan 0.000 0.398 54 V N 1.253 121.011 119.914 -0.260 0.000 2.282 54 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 54 V C 2.724 178.586 176.094 -0.388 0.000 1.057 54 V CA 2.190 64.341 62.300 -0.248 0.000 1.032 54 V CB -1.352 30.326 31.823 -0.242 0.000 0.645 54 V HN 0.548 nan 8.190 nan 0.000 0.447 55 A N -0.089 122.445 122.820 -0.476 0.000 1.851 55 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 55 A C 2.245 179.580 177.584 -0.416 0.000 1.195 55 A CA 2.247 53.922 52.037 -0.603 0.000 0.622 55 A CB -0.710 18.045 19.000 -0.408 0.000 0.831 55 A HN 0.496 nan 8.150 nan 0.000 0.444 56 L N -0.647 120.407 121.223 -0.282 0.000 2.042 56 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 56 L C 2.589 179.387 176.870 -0.120 0.000 1.076 56 L CA 1.780 56.495 54.840 -0.209 0.000 0.749 56 L CB -0.630 41.366 42.059 -0.105 0.000 0.893 56 L HN 0.495 nan 8.230 nan 0.000 0.432 57 E N -0.054 120.087 120.200 -0.098 0.000 2.268 57 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 57 E C 2.263 178.839 176.600 -0.040 0.000 0.995 57 E CA 0.841 57.223 56.400 -0.030 0.000 0.836 57 E CB -0.117 29.569 29.700 -0.023 0.000 0.763 57 E HN 0.515 nan 8.360 nan 0.000 0.491 58 A N 1.625 124.368 122.820 -0.128 0.000 1.933 58 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 58 A C 1.303 178.867 177.584 -0.034 0.000 1.175 58 A CA 0.563 52.560 52.037 -0.067 0.000 0.628 58 A CB -0.642 18.246 19.000 -0.187 0.000 0.814 58 A HN 0.126 nan 8.150 nan 0.000 0.444 59 L N 0.428 121.591 121.223 -0.100 0.000 2.578 59 L HA -0.005 4.335 4.340 -0.000 0.000 0.279 59 L C 0.677 177.562 176.870 0.025 0.000 1.227 59 L CA -0.098 54.685 54.840 -0.095 0.000 0.900 59 L CB 0.234 42.114 42.059 -0.298 0.000 1.144 59 L HN 0.198 nan 8.230 nan 0.000 0.496 60 K N 3.403 123.812 120.400 0.015 0.000 2.440 60 K HA 0.195 4.514 4.320 -0.000 0.000 0.206 60 K C -0.257 176.374 176.600 0.053 0.000 1.025 60 K CA 0.080 56.389 56.287 0.038 0.000 1.135 60 K CB 0.279 32.789 32.500 0.016 0.000 0.856 60 K HN 0.792 nan 8.250 nan 0.000 0.502 61 E N -1.364 118.892 120.200 0.095 0.000 2.409 61 E HA 0.162 4.512 4.350 -0.000 0.000 0.280 61 E C -1.056 175.669 176.600 0.207 0.000 1.079 61 E CA -0.892 55.573 56.400 0.109 0.000 0.840 61 E CB 0.700 30.431 29.700 0.051 0.000 1.309 61 E HN 0.056 nan 8.360 nan 0.000 0.447 62 H N 0.648 119.767 119.070 0.083 0.000 3.004 62 H HA 0.233 4.789 4.556 -0.000 0.000 0.316 62 H C -1.028 174.385 175.328 0.142 0.000 1.014 62 H CA 0.434 56.552 56.048 0.117 0.000 1.454 62 H CB 0.394 30.166 29.762 0.017 0.000 1.472 62 H HN 0.536 nan 8.280 nan 0.000 0.571 63 C N 3.788 122.960 119.300 -0.213 0.000 3.213 63 C HA 0.269 4.729 4.460 -0.000 0.000 0.319 63 C C -0.421 174.371 174.990 -0.331 0.000 1.386 63 C CA -0.879 57.992 59.018 -0.246 0.000 1.494 63 C CB 1.968 29.577 27.740 -0.218 0.000 1.905 63 C HN 0.792 nan 8.230 nan 0.000 0.456 64 E N 1.015 121.090 120.200 -0.209 0.000 2.073 64 E HA 0.470 4.819 4.350 -0.000 0.000 0.269 64 E C -1.120 175.367 176.600 -0.189 0.000 0.917 64 E CA -0.114 56.182 56.400 -0.173 0.000 0.757 64 E CB 1.282 30.921 29.700 -0.102 0.000 1.111 64 E HN 0.366 nan 8.360 nan 0.000 0.410 65 V N 4.591 124.361 119.914 -0.241 0.000 2.539 65 V HA 0.342 4.462 4.120 -0.000 0.000 0.292 65 V C 0.237 176.131 176.094 -0.335 0.000 1.045 65 V CA -0.550 61.568 62.300 -0.304 0.000 0.945 65 V CB 1.383 32.974 31.823 -0.386 0.000 0.993 65 V HN 0.633 nan 8.190 nan 0.000 0.464 66 I N 5.164 125.524 120.570 -0.350 0.000 2.555 66 I HA 0.335 4.505 4.170 -0.000 0.000 0.275 66 I C -0.441 175.371 176.117 -0.508 0.000 1.082 66 I CA -0.174 60.899 61.300 -0.379 0.000 1.167 66 I CB 1.139 38.973 38.000 -0.276 0.000 1.312 66 I HN 0.423 nan 8.210 nan 0.000 0.493 67 L N 4.735 125.579 121.223 -0.632 0.000 2.319 67 L HA 0.327 4.667 4.340 -0.000 0.000 0.280 67 L C 0.341 176.897 176.870 -0.524 0.000 1.099 67 L CA 0.250 54.687 54.840 -0.672 0.000 0.828 67 L CB 1.189 42.634 42.059 -1.024 0.000 1.150 67 L HN 0.510 nan 8.230 nan 0.000 0.442 68 S N 3.393 118.822 115.700 -0.452 0.000 2.561 68 S HA 0.716 5.186 4.470 -0.000 0.000 0.303 68 S C -0.640 173.940 174.600 -0.032 0.000 1.110 68 S CA -0.360 57.682 58.200 -0.263 0.000 1.034 68 S CB 1.611 64.636 63.200 -0.292 0.000 1.010 68 S HN 0.728 nan 8.310 nan 0.000 0.482 69 T N 1.504 116.105 114.554 0.078 0.000 2.821 69 T HA 0.409 4.759 4.350 -0.000 0.000 0.306 69 T C -1.302 173.538 174.700 0.232 0.000 1.313 69 T CA -0.482 61.734 62.100 0.193 0.000 1.012 69 T CB 1.545 70.576 68.868 0.272 0.000 1.298 69 T HN 0.752 nan 8.240 nan 0.000 0.502 70 D N 0.790 121.311 120.400 0.201 0.000 2.462 70 D HA 0.155 4.794 4.640 -0.000 0.000 0.221 70 D C 0.263 176.662 176.300 0.166 0.000 1.173 70 D CA -0.254 53.848 54.000 0.170 0.000 0.831 70 D CB 0.296 41.164 40.800 0.115 0.000 1.001 70 D HN 0.266 nan 8.370 nan 0.000 0.499 71 S N 0.410 116.234 115.700 0.206 0.000 2.474 71 S HA 0.102 4.572 4.470 -0.000 0.000 0.276 71 S C 1.065 175.716 174.600 0.085 0.000 1.227 71 S CA -0.271 58.027 58.200 0.163 0.000 1.050 71 S CB 1.403 64.720 63.200 0.195 0.000 0.939 71 S HN 0.127 nan 8.310 nan 0.000 0.490 72 Q N 3.351 123.178 119.800 0.045 0.000 2.187 72 Q HA -0.055 4.285 4.340 -0.000 0.000 0.199 72 Q C 1.163 177.125 176.000 -0.064 0.000 0.957 72 Q CA 1.104 56.864 55.803 -0.071 0.000 0.857 72 Q CB -0.192 28.533 28.738 -0.022 0.000 0.929 72 Q HN 0.963 nan 8.270 nan 0.000 0.453 73 Y N 0.664 120.958 120.300 -0.009 0.000 2.181 73 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 73 Y C 1.945 177.906 175.900 0.101 0.000 1.146 73 Y CA 1.210 59.375 58.100 0.109 0.000 1.164 73 Y CB -0.186 38.385 38.460 0.185 0.000 0.982 73 Y HN -0.148 nan 8.280 nan 0.000 0.515 74 V N 0.601 120.529 119.914 0.024 0.000 2.453 74 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 74 V C 2.500 178.420 176.094 -0.291 0.000 1.048 74 V CA 1.942 64.219 62.300 -0.039 0.000 1.049 74 V CB -0.666 31.210 31.823 0.088 0.000 0.672 74 V HN 0.309 nan 8.190 nan 0.000 0.457 75 R N 0.096 120.261 120.500 -0.559 0.000 2.088 75 R HA -0.213 4.126 4.340 -0.000 0.000 0.232 75 R C 2.445 178.121 176.300 -1.040 0.000 1.136 75 R CA 2.129 57.422 56.100 -1.346 0.000 0.926 75 R CB -0.346 29.097 30.300 -1.428 0.000 0.837 75 R HN 0.529 nan 8.270 nan 0.000 0.429 76 Q N -0.743 118.498 119.800 -0.932 0.000 2.152 76 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 76 Q C 2.038 177.162 176.000 -1.459 0.000 0.985 76 Q CA 1.501 56.558 55.803 -1.245 0.000 0.863 76 Q CB -0.284 27.544 28.738 -1.517 0.000 0.904 76 Q HN 0.621 nan 8.270 nan 0.000 0.422 77 G N 1.050 109.226 108.800 -1.041 0.000 2.511 77 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 77 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 77 G C 1.289 175.807 174.900 -0.638 0.000 1.218 77 G CA 0.972 45.622 45.100 -0.749 0.000 0.788 77 G HN 0.181 nan 8.290 nan 0.000 0.560 78 I N 1.635 121.957 120.570 -0.413 0.000 2.142 78 I HA -0.146 4.024 4.170 -0.000 0.000 0.240 78 I C 3.279 179.163 176.117 -0.389 0.000 1.078 78 I CA 2.122 63.215 61.300 -0.346 0.000 1.343 78 I CB -0.766 36.934 38.000 -0.500 0.000 1.046 78 I HN 0.384 nan 8.210 nan 0.000 0.405 79 T N -1.939 112.314 114.554 -0.502 0.000 2.788 79 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 79 T C 1.491 175.946 174.700 -0.409 0.000 1.044 79 T CA 1.545 63.395 62.100 -0.416 0.000 1.139 79 T CB -0.206 68.374 68.868 -0.479 0.000 0.867 79 T HN 0.482 nan 8.240 nan 0.000 0.454 80 Q N -1.206 118.249 119.800 -0.575 0.000 2.243 80 Q HA 0.251 4.590 4.340 -0.000 0.000 0.167 80 Q C 2.085 177.812 176.000 -0.454 0.000 0.619 80 Q CA -0.319 55.202 55.803 -0.469 0.000 0.745 80 Q CB -0.273 28.164 28.738 -0.500 0.000 1.071 80 Q HN 0.344 nan 8.270 nan 0.000 0.502 81 W N 1.864 122.722 121.300 -0.736 0.000 2.277 81 W HA -0.259 4.401 4.660 0.000 0.000 0.327 81 W C 2.037 177.650 176.519 -1.509 0.000 1.284 81 W CA 0.505 57.061 57.345 -1.315 0.000 1.277 81 W CB -1.267 27.075 29.460 -1.864 0.000 1.141 81 W HN 0.280 nan 8.180 nan 0.000 0.482 82 I N 0.281 120.274 120.570 -0.962 0.000 2.181 82 I HA -0.358 3.812 4.170 -0.000 0.000 0.247 82 I C 2.430 178.368 176.117 -0.298 0.000 1.081 82 I CA 2.671 63.675 61.300 -0.494 0.000 1.340 82 I CB -1.244 36.604 38.000 -0.253 0.000 1.036 82 I HN 0.091 nan 8.210 nan 0.000 0.417 83 H N 1.703 120.568 119.070 -0.342 0.000 2.299 83 H HA -0.111 4.445 4.556 -0.000 0.000 0.302 83 H C 1.955 177.136 175.328 -0.244 0.000 1.078 83 H CA 2.237 58.141 56.048 -0.240 0.000 1.323 83 H CB -0.158 29.489 29.762 -0.192 0.000 1.381 83 H HN 0.348 nan 8.280 nan 0.000 0.498 84 N N -0.154 118.331 118.700 -0.358 0.000 2.120 84 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 84 N C 1.829 177.187 175.510 -0.254 0.000 1.024 84 N CA 1.140 53.988 53.050 -0.337 0.000 0.852 84 N CB -0.528 37.813 38.487 -0.244 0.000 1.003 84 N HN 0.466 nan 8.380 nan 0.000 0.424 85 W N 2.110 123.180 121.300 -0.383 0.000 2.335 85 W HA -0.065 4.595 4.660 -0.000 0.000 0.311 85 W C 2.151 178.205 176.519 -0.775 0.000 1.213 85 W CA 0.662 57.698 57.345 -0.516 0.000 1.274 85 W CB -0.777 28.318 29.460 -0.607 0.000 1.148 85 W HN 0.192 nan 8.180 nan 0.000 0.498 86 K N 0.229 120.246 120.400 -0.639 0.000 2.097 86 K HA -0.163 4.156 4.320 -0.000 0.000 0.206 86 K C 1.977 178.339 176.600 -0.397 0.000 1.049 86 K CA 1.397 57.275 56.287 -0.682 0.000 0.933 86 K CB -0.356 31.877 32.500 -0.445 0.000 0.717 86 K HN 0.081 nan 8.250 nan 0.000 0.442 87 K N 0.863 121.054 120.400 -0.349 0.000 2.009 87 K HA -0.118 4.201 4.320 -0.000 0.000 0.210 87 K C 1.697 178.192 176.600 -0.174 0.000 1.049 87 K CA 1.299 57.434 56.287 -0.253 0.000 0.929 87 K CB -0.071 32.262 32.500 -0.279 0.000 0.714 87 K HN 0.060 nan 8.250 nan 0.000 0.440 88 R N 0.438 120.843 120.500 -0.158 0.000 2.391 88 R HA 0.031 4.371 4.340 -0.000 0.000 0.225 88 R C 0.248 176.501 176.300 -0.078 0.000 1.079 88 R CA 0.316 56.362 56.100 -0.090 0.000 1.147 88 R CB -0.151 30.120 30.300 -0.047 0.000 1.103 88 R HN 0.387 nan 8.270 nan 0.000 0.499 89 G N 1.367 110.089 108.800 -0.129 0.000 2.393 89 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.299 89 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.299 89 G C -0.507 174.436 174.900 0.071 0.000 0.990 89 G CA 0.363 45.430 45.100 -0.056 0.000 1.118 89 G HN 0.644 nan 8.290 nan 0.000 0.513 90 W N -2.142 119.153 121.300 -0.009 0.000 5.238 90 W HA -0.138 4.522 4.660 -0.000 0.000 0.433 90 W C 0.673 177.118 176.519 -0.124 0.000 1.744 90 W CA 1.037 58.330 57.345 -0.087 0.000 0.878 90 W CB -0.962 28.448 29.460 -0.083 0.000 2.931 90 W HN 0.666 nan 8.180 nan 0.000 1.147 91 K N 1.169 121.591 120.400 0.035 0.000 2.578 91 K HA 0.173 4.493 4.320 -0.000 0.000 0.263 91 K C 0.204 176.809 176.600 0.008 0.000 0.973 91 K CA -1.000 55.289 56.287 0.003 0.000 0.909 91 K CB 1.129 33.641 32.500 0.018 0.000 1.326 91 K HN 0.015 nan 8.250 nan 0.000 0.440 92 K N 0.810 121.206 120.400 -0.006 0.000 2.159 92 K HA 0.088 4.408 4.320 -0.000 0.000 0.242 92 K C 1.290 177.900 176.600 0.017 0.000 1.043 92 K CA 0.589 56.898 56.287 0.038 0.000 0.856 92 K CB 0.285 32.792 32.500 0.012 0.000 1.072 92 K HN 0.695 nan 8.250 nan 0.000 0.514 93 A N 1.534 124.359 122.820 0.009 0.000 1.898 93 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 93 A C 1.318 178.896 177.584 -0.010 0.000 1.181 93 A CA 2.037 54.071 52.037 -0.006 0.000 0.620 93 A CB -0.601 18.390 19.000 -0.014 0.000 0.819 93 A HN 0.859 nan 8.150 nan 0.000 0.442 94 D N -2.157 118.236 120.400 -0.012 0.000 2.332 94 D HA 0.077 4.716 4.640 -0.000 0.000 0.244 94 D C 0.510 176.802 176.300 -0.013 0.000 1.136 94 D CA 0.488 54.480 54.000 -0.014 0.000 0.884 94 D CB -0.032 40.758 40.800 -0.016 0.000 0.906 94 D HN 0.237 nan 8.370 nan 0.000 0.520 95 K N -1.135 119.259 120.400 -0.011 0.000 3.584 95 K HA -0.176 4.144 4.320 -0.000 0.000 0.300 95 K C -0.145 176.447 176.600 -0.014 0.000 1.285 95 K CA 0.981 57.262 56.287 -0.010 0.000 1.008 95 K CB -1.179 31.315 32.500 -0.009 0.000 1.271 95 K HN 0.301 nan 8.250 nan 0.000 0.447 96 K N 1.023 121.412 120.400 -0.019 0.000 2.326 96 K HA 0.160 4.479 4.320 -0.000 0.000 0.275 96 K C -2.448 174.130 176.600 -0.036 0.000 1.018 96 K CA -1.526 54.746 56.287 -0.025 0.000 0.962 96 K CB 0.386 32.870 32.500 -0.027 0.000 0.953 96 K HN -0.090 nan 8.250 nan 0.000 0.475 97 P HA -0.046 nan 4.420 nan 0.000 0.271 97 P C -0.396 176.843 177.300 -0.102 0.000 1.216 97 P CA -0.438 62.629 63.100 -0.055 0.000 0.776 97 P CB 0.476 32.150 31.700 -0.044 0.000 0.881 98 V N 0.425 120.233 119.914 -0.177 0.000 2.740 98 V HA 0.208 4.328 4.120 -0.000 0.000 0.303 98 V C 0.452 176.429 176.094 -0.196 0.000 1.054 98 V CA -0.459 61.629 62.300 -0.354 0.000 1.106 98 V CB -0.068 31.265 31.823 -0.816 0.000 0.957 98 V HN 0.349 nan 8.190 nan 0.000 0.486 99 K N 3.760 124.098 120.400 -0.103 0.000 2.350 99 K HA 0.216 4.536 4.320 -0.000 0.000 0.279 99 K C 0.550 177.264 176.600 0.190 0.000 1.027 99 K CA 0.189 56.510 56.287 0.057 0.000 0.969 99 K CB 0.053 32.631 32.500 0.130 0.000 0.954 99 K HN 0.988 nan 8.250 nan 0.000 0.474 100 N N 1.492 120.273 118.700 0.134 0.000 2.735 100 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 100 N C 0.610 176.209 175.510 0.149 0.000 1.083 100 N CA 0.750 53.876 53.050 0.128 0.000 0.703 100 N CB -1.513 37.061 38.487 0.145 0.000 1.005 100 N HN 0.407 nan 8.380 nan 0.000 0.550 101 V N 0.908 120.824 119.914 0.003 0.000 2.594 101 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 101 V C 2.235 178.162 176.094 -0.277 0.000 1.069 101 V CA 2.659 64.823 62.300 -0.227 0.000 1.082 101 V CB -0.067 31.549 31.823 -0.344 0.000 0.680 101 V HN 0.483 nan 8.190 nan 0.000 0.469 102 D N 0.071 120.376 120.400 -0.158 0.000 2.084 102 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 102 D C 2.005 178.235 176.300 -0.117 0.000 0.990 102 D CA 2.107 56.024 54.000 -0.138 0.000 0.826 102 D CB -0.751 39.999 40.800 -0.084 0.000 0.971 102 D HN 0.509 nan 8.370 nan 0.000 0.453 103 L N -1.521 119.638 121.223 -0.107 0.000 2.109 103 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 103 L C 2.779 179.589 176.870 -0.101 0.000 1.086 103 L CA 0.747 55.506 54.840 -0.134 0.000 0.760 103 L CB -0.587 41.347 42.059 -0.207 0.000 0.910 103 L HN 0.046 nan 8.230 nan 0.000 0.437 104 W N 1.035 122.285 121.300 -0.083 0.000 2.355 104 W HA -0.178 4.482 4.660 -0.001 0.000 0.309 104 W C 2.691 179.180 176.519 -0.050 0.000 1.206 104 W CA 0.887 58.225 57.345 -0.011 0.000 1.284 104 W CB -0.031 29.422 29.460 -0.012 0.000 1.145 104 W HN -0.028 nan 8.180 nan 0.000 0.502 105 K N 0.003 120.360 120.400 -0.071 0.000 2.057 105 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 105 K C 2.057 178.703 176.600 0.078 0.000 1.049 105 K CA 1.465 57.715 56.287 -0.061 0.000 0.931 105 K CB -0.359 31.975 32.500 -0.276 0.000 0.714 105 K HN 0.055 nan 8.250 nan 0.000 0.440 106 R N 0.816 121.332 120.500 0.027 0.000 2.081 106 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 106 R C 2.330 178.679 176.300 0.082 0.000 1.131 106 R CA 1.194 57.315 56.100 0.036 0.000 0.960 106 R CB -0.258 30.037 30.300 -0.008 0.000 0.856 106 R HN 0.095 nan 8.270 nan 0.000 0.436 107 L N 1.127 122.417 121.223 0.111 0.000 2.017 107 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 107 L C 1.747 178.764 176.870 0.246 0.000 1.073 107 L CA 2.222 57.159 54.840 0.162 0.000 0.745 107 L CB -0.753 41.412 42.059 0.175 0.000 0.894 107 L HN 0.168 nan 8.230 nan 0.000 0.432 108 D N -0.559 120.035 120.400 0.323 0.000 2.104 108 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 108 D C 2.122 178.561 176.300 0.232 0.000 0.994 108 D CA 1.625 55.826 54.000 0.334 0.000 0.830 108 D CB -0.127 40.931 40.800 0.431 0.000 0.959 108 D HN 0.457 nan 8.370 nan 0.000 0.452 109 A N 0.684 123.617 122.820 0.187 0.000 1.859 109 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 109 A C 2.454 180.099 177.584 0.102 0.000 1.198 109 A CA 2.991 55.105 52.037 0.127 0.000 0.629 109 A CB -1.368 17.690 19.000 0.096 0.000 0.830 109 A HN 0.349 nan 8.150 nan 0.000 0.446 110 A N -0.612 122.271 122.820 0.105 0.000 1.940 110 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 110 A C 2.204 179.870 177.584 0.136 0.000 1.176 110 A CA 1.552 53.651 52.037 0.103 0.000 0.631 110 A CB -0.629 18.424 19.000 0.089 0.000 0.814 110 A HN 0.496 nan 8.150 nan 0.000 0.446 111 L N -0.721 120.600 121.223 0.163 0.000 2.012 111 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 111 L C 2.746 179.694 176.870 0.130 0.000 1.073 111 L CA 1.200 56.147 54.840 0.179 0.000 0.748 111 L CB -0.812 41.407 42.059 0.267 0.000 0.891 111 L HN 0.495 nan 8.230 nan 0.000 0.431 112 G N -0.619 108.247 108.800 0.111 0.000 2.535 112 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 112 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 112 G C 1.624 176.526 174.900 0.002 0.000 1.122 112 G CA 0.207 45.350 45.100 0.072 0.000 0.769 112 G HN 0.334 nan 8.290 nan 0.000 0.549 113 R N -0.578 119.863 120.500 -0.099 0.000 2.317 113 R HA 0.188 4.528 4.340 -0.000 0.000 0.208 113 R C -0.027 175.948 176.300 -0.542 0.000 0.914 113 R CA 0.113 56.026 56.100 -0.311 0.000 1.060 113 R CB 0.181 30.223 30.300 -0.429 0.000 1.015 113 R HN 0.385 nan 8.270 nan 0.000 0.498 114 H N -0.765 118.351 119.070 0.076 0.000 2.960 114 H HA 0.203 4.759 4.556 -0.000 0.000 0.338 114 H C -1.005 174.290 175.328 -0.054 0.000 1.261 114 H CA -0.921 55.082 56.048 -0.076 0.000 1.136 114 H CB 1.459 31.117 29.762 -0.174 0.000 1.875 114 H HN -0.220 nan 8.280 nan 0.000 0.550 115 K N 2.048 122.428 120.400 -0.032 0.000 2.231 115 K HA 0.244 4.563 4.320 -0.000 0.000 0.255 115 K C -0.617 175.929 176.600 -0.090 0.000 1.108 115 K CA -0.492 55.786 56.287 -0.014 0.000 0.997 115 K CB -0.437 32.054 32.500 -0.014 0.000 1.549 115 K HN 0.229 nan 8.250 nan 0.000 0.419 116 I N 3.052 123.561 120.570 -0.101 0.000 2.779 116 I HA 0.041 4.211 4.170 -0.000 0.000 0.285 116 I C 0.139 176.100 176.117 -0.261 0.000 1.134 116 I CA 0.352 61.487 61.300 -0.276 0.000 1.398 116 I CB 0.824 38.598 38.000 -0.376 0.000 1.404 116 I HN 0.373 nan 8.210 nan 0.000 0.587 117 K N 4.942 125.097 120.400 -0.409 0.000 2.723 117 K HA 0.292 4.612 4.320 -0.000 0.000 0.229 117 K C -1.826 174.529 176.600 -0.408 0.000 1.022 117 K CA -0.382 55.739 56.287 -0.276 0.000 1.045 117 K CB 0.269 32.647 32.500 -0.203 0.000 1.227 117 K HN 0.383 nan 8.250 nan 0.000 0.516 118 W N 1.961 123.067 121.300 -0.323 0.000 2.137 118 W HA 0.283 4.942 4.660 -0.000 0.000 0.344 118 W C 0.186 176.266 176.519 -0.732 0.000 1.286 118 W CA 0.074 57.038 57.345 -0.635 0.000 1.240 118 W CB 0.708 29.655 29.460 -0.854 0.000 1.141 118 W HN 0.483 nan 8.180 nan 0.000 0.579 119 E N 1.689 121.504 120.200 -0.641 0.000 2.432 119 E HA 0.191 4.541 4.350 -0.000 0.000 0.272 119 E C -1.681 174.658 176.600 -0.433 0.000 0.937 119 E CA -0.608 55.509 56.400 -0.471 0.000 0.812 119 E CB 0.447 29.997 29.700 -0.251 0.000 1.377 119 E HN 0.353 nan 8.360 nan 0.000 0.399 120 W N 4.777 126.119 121.300 0.069 0.000 2.311 120 W HA 0.379 5.039 4.660 -0.000 0.000 0.310 120 W C 0.269 176.778 176.519 -0.017 0.000 1.274 120 W CA -0.840 56.521 57.345 0.027 0.000 1.215 120 W CB 0.540 30.001 29.460 0.001 0.000 1.227 120 W HN 0.178 nan 8.180 nan 0.000 0.523 121 V N 1.280 121.268 119.914 0.124 0.000 2.881 121 V HA 0.593 4.712 4.120 -0.000 0.000 0.316 121 V C 0.428 176.531 176.094 0.016 0.000 1.070 121 V CA -1.241 61.009 62.300 -0.083 0.000 0.976 121 V CB 1.753 33.242 31.823 -0.556 0.000 1.038 121 V HN 0.622 nan 8.190 nan 0.000 0.446 122 K N 3.624 124.055 120.400 0.050 0.000 2.103 122 K HA 0.588 4.908 4.320 -0.000 0.000 0.215 122 K C 1.008 177.661 176.600 0.090 0.000 1.027 122 K CA 0.721 57.062 56.287 0.090 0.000 0.953 122 K CB -1.052 31.518 32.500 0.116 0.000 0.904 122 K HN 0.971 nan 8.250 nan 0.000 0.454 123 G N -0.939 107.953 108.800 0.153 0.000 2.795 123 G HA2 0.248 4.208 3.960 -0.000 0.000 0.267 123 G HA3 0.248 4.208 3.960 -0.000 0.000 0.267 123 G C -0.107 174.961 174.900 0.281 0.000 1.362 123 G CA -0.459 44.712 45.100 0.119 0.000 1.048 123 G HN 0.514 nan 8.290 nan 0.000 0.547 124 H N -0.282 118.882 119.070 0.157 0.000 2.395 124 H HA 0.156 4.712 4.556 -0.000 0.000 0.299 124 H C 2.035 177.444 175.328 0.135 0.000 1.070 124 H CA 0.165 56.304 56.048 0.151 0.000 1.356 124 H CB 0.169 29.983 29.762 0.086 0.000 1.401 124 H HN 0.477 nan 8.280 nan 0.000 0.524 125 A N 1.019 123.967 122.820 0.213 0.000 2.573 125 A HA 0.223 4.543 4.320 -0.000 0.000 0.250 125 A C 1.518 179.053 177.584 -0.082 0.000 1.049 125 A CA 0.833 52.913 52.037 0.071 0.000 0.767 125 A CB -0.809 18.223 19.000 0.054 0.000 0.965 125 A HN 0.686 nan 8.150 nan 0.000 0.514 126 G N 2.187 110.894 108.800 -0.154 0.000 2.153 126 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.252 126 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.252 126 G C 0.090 174.644 174.900 -0.577 0.000 0.994 126 G CA 0.620 45.514 45.100 -0.343 0.000 0.698 126 G HN 1.299 nan 8.290 nan 0.000 0.521 127 H N -0.801 118.295 119.070 0.044 0.000 2.514 127 H HA 0.194 4.750 4.556 -0.000 0.000 0.226 127 H C -1.616 173.689 175.328 -0.038 0.000 1.421 127 H CA -0.660 55.410 56.048 0.036 0.000 1.394 127 H CB 1.286 31.115 29.762 0.112 0.000 1.701 127 H HN 0.270 nan 8.280 nan 0.000 0.515 128 P HA -0.163 nan 4.420 nan 0.000 0.215 128 P C 1.080 178.275 177.300 -0.176 0.000 1.157 128 P CA 1.157 64.196 63.100 -0.101 0.000 0.868 128 P CB 0.774 32.410 31.700 -0.107 0.000 0.788 129 E N 0.261 120.268 120.200 -0.322 0.000 2.097 129 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 129 E C 1.915 178.368 176.600 -0.245 0.000 1.000 129 E CA 1.692 57.786 56.400 -0.511 0.000 0.804 129 E CB -1.015 27.769 29.700 -1.527 0.000 0.740 129 E HN 0.393 nan 8.360 nan 0.000 0.454 130 N N 0.236 118.881 118.700 -0.091 0.000 2.142 130 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 130 N C 1.648 177.140 175.510 -0.031 0.000 1.023 130 N CA 1.213 54.306 53.050 0.071 0.000 0.852 130 N CB -0.095 38.502 38.487 0.184 0.000 0.998 130 N HN 0.206 nan 8.380 nan 0.000 0.424 131 E N 0.798 120.880 120.200 -0.197 0.000 2.085 131 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 131 E C 1.978 178.424 176.600 -0.256 0.000 0.994 131 E CA 0.952 57.026 56.400 -0.544 0.000 0.801 131 E CB 0.089 29.462 29.700 -0.545 0.000 0.743 131 E HN 0.198 nan 8.360 nan 0.000 0.453 132 R N -0.438 119.970 120.500 -0.153 0.000 2.096 132 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 132 R C 2.440 178.723 176.300 -0.027 0.000 1.127 132 R CA 1.657 57.704 56.100 -0.087 0.000 0.968 132 R CB -0.382 29.866 30.300 -0.086 0.000 0.861 132 R HN 0.302 nan 8.270 nan 0.000 0.440 133 C N 0.008 119.313 119.300 0.008 0.000 2.429 133 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 133 C C 2.276 177.315 174.990 0.082 0.000 1.262 133 C CA 0.933 59.999 59.018 0.081 0.000 1.733 133 C CB -0.792 27.031 27.740 0.139 0.000 2.010 133 C HN 0.590 nan 8.230 nan 0.000 0.483 134 D N 0.544 120.985 120.400 0.067 0.000 2.123 134 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 134 D C 2.063 178.398 176.300 0.058 0.000 0.992 134 D CA 1.650 55.706 54.000 0.094 0.000 0.833 134 D CB -0.295 40.592 40.800 0.145 0.000 0.954 134 D HN 0.569 nan 8.370 nan 0.000 0.455 135 E N -0.624 119.586 120.200 0.016 0.000 2.058 135 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 135 E C 2.377 178.985 176.600 0.014 0.000 0.997 135 E CA 0.949 57.354 56.400 0.007 0.000 0.801 135 E CB -0.157 29.532 29.700 -0.018 0.000 0.746 135 E HN 0.325 nan 8.360 nan 0.000 0.450 136 L N 0.150 121.385 121.223 0.021 0.000 2.012 136 L HA -0.254 4.085 4.340 -0.000 0.000 0.210 136 L C 2.603 179.480 176.870 0.011 0.000 1.073 136 L CA 1.278 56.128 54.840 0.018 0.000 0.748 136 L CB -0.569 41.518 42.059 0.047 0.000 0.891 136 L HN 0.230 nan 8.230 nan 0.000 0.431 137 A N 0.126 122.973 122.820 0.046 0.000 1.883 137 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 137 A C 2.377 179.976 177.584 0.026 0.000 1.186 137 A CA 1.762 53.827 52.037 0.048 0.000 0.624 137 A CB -0.507 18.556 19.000 0.105 0.000 0.822 137 A HN 0.360 nan 8.150 nan 0.000 0.444 138 R N -0.556 119.963 120.500 0.031 0.000 2.070 138 R HA -0.051 4.289 4.340 -0.000 0.000 0.233 138 R C 2.554 178.855 176.300 0.003 0.000 1.137 138 R CA 1.230 57.343 56.100 0.023 0.000 0.945 138 R CB -0.612 29.706 30.300 0.030 0.000 0.845 138 R HN 0.490 nan 8.270 nan 0.000 0.430 139 A N 1.628 124.446 122.820 -0.005 0.000 1.917 139 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 139 A C 2.425 179.989 177.584 -0.034 0.000 1.182 139 A CA 1.958 53.984 52.037 -0.018 0.000 0.633 139 A CB -0.760 18.228 19.000 -0.021 0.000 0.819 139 A HN 0.434 nan 8.150 nan 0.000 0.448 140 A N -0.495 122.295 122.820 -0.049 0.000 1.969 140 A HA 0.217 4.536 4.320 -0.000 0.000 0.218 140 A C 2.405 179.951 177.584 -0.063 0.000 1.169 140 A CA 1.873 53.860 52.037 -0.083 0.000 0.635 140 A CB -0.817 18.098 19.000 -0.142 0.000 0.810 140 A HN 1.105 nan 8.150 nan 0.000 0.445 141 A N -1.217 121.586 122.820 -0.028 0.000 2.066 141 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 141 A C 2.045 179.623 177.584 -0.010 0.000 1.157 141 A CA 1.410 53.444 52.037 -0.005 0.000 0.670 141 A CB -0.409 18.601 19.000 0.016 0.000 0.804 141 A HN 0.406 nan 8.150 nan 0.000 0.453 142 M N 0.367 119.957 119.600 -0.015 0.000 2.117 142 M HA -0.077 4.402 4.480 -0.000 0.000 0.262 142 M C 0.561 176.849 176.300 -0.019 0.000 1.065 142 M CA 1.498 56.791 55.300 -0.013 0.000 1.114 142 M CB -0.749 31.843 32.600 -0.014 0.000 1.361 142 M HN 0.557 nan 8.290 nan 0.000 0.408 143 K N 0.617 120.998 120.400 -0.032 0.000 2.842 143 K HA 0.383 4.703 4.320 -0.000 0.000 0.176 143 K C -2.762 173.804 176.600 -0.058 0.000 1.080 143 K CA -1.435 54.830 56.287 -0.038 0.000 0.954 143 K CB 0.615 33.093 32.500 -0.037 0.000 1.203 143 K HN 0.008 nan 8.250 nan 0.000 0.611 144 P HA 0.013 nan 4.420 nan 0.000 0.268 144 P C -0.372 176.868 177.300 -0.101 0.000 1.204 144 P CA -0.164 62.882 63.100 -0.091 0.000 0.768 144 P CB 1.163 32.835 31.700 -0.047 0.000 0.842 145 K N 1.968 122.275 120.400 -0.156 0.000 2.399 145 K HA 0.248 4.568 4.320 -0.000 0.000 0.196 145 K C 1.104 177.613 176.600 -0.152 0.000 1.117 145 K CA 0.230 56.440 56.287 -0.128 0.000 0.965 145 K CB 0.226 32.654 32.500 -0.121 0.000 0.983 145 K HN 0.432 nan 8.250 nan 0.000 0.531 146 L N 0.793 121.848 121.223 -0.280 0.000 2.440 146 L HA 0.350 4.690 4.340 -0.000 0.000 0.262 146 L C -0.009 176.795 176.870 -0.111 0.000 1.072 146 L CA -0.717 53.955 54.840 -0.281 0.000 0.798 146 L CB 0.750 42.446 42.059 -0.604 0.000 1.307 146 L HN -0.001 nan 8.230 nan 0.000 0.475 147 E N -0.046 120.209 120.200 0.092 0.000 2.275 147 E HA 0.106 4.456 4.350 -0.000 0.000 0.270 147 E C -1.597 175.237 176.600 0.390 0.000 0.882 147 E CA -0.669 55.873 56.400 0.236 0.000 0.758 147 E CB 1.688 31.463 29.700 0.125 0.000 1.195 147 E HN 0.397 nan 8.360 nan 0.000 0.419 148 D N 3.389 124.010 120.400 0.368 0.000 2.470 148 D HA 0.007 4.647 4.640 -0.000 0.000 0.226 148 D C 1.139 177.526 176.300 0.145 0.000 1.196 148 D CA 0.137 54.232 54.000 0.157 0.000 0.979 148 D CB 0.765 41.526 40.800 -0.066 0.000 1.059 148 D HN 0.559 nan 8.370 nan 0.000 0.515 149 T N -0.360 114.268 114.554 0.124 0.000 3.007 149 T HA -0.045 4.304 4.350 -0.000 0.000 0.270 149 T C 1.716 176.453 174.700 0.061 0.000 1.107 149 T CA 0.794 62.946 62.100 0.086 0.000 1.118 149 T CB 0.004 68.914 68.868 0.069 0.000 0.889 149 T HN 0.262 nan 8.240 nan 0.000 0.506 150 G N -0.598 108.236 108.800 0.057 0.000 2.985 150 G HA2 0.138 4.098 3.960 -0.000 0.000 0.209 150 G HA3 0.138 4.098 3.960 -0.000 0.000 0.209 150 G C 0.010 174.957 174.900 0.078 0.000 1.165 150 G CA -0.527 44.594 45.100 0.035 0.000 0.776 150 G HN 0.687 nan 8.290 nan 0.000 0.541 151 Y N 0.921 121.197 120.300 -0.040 0.000 2.350 151 Y HA 0.336 4.886 4.550 -0.000 0.000 0.340 151 Y C 1.559 177.445 175.900 -0.022 0.000 1.006 151 Y CA -0.861 57.216 58.100 -0.039 0.000 1.166 151 Y CB 1.376 39.812 38.460 -0.040 0.000 1.168 151 Y HN -0.006 nan 8.280 nan 0.000 0.502 152 Q N 3.655 123.166 119.800 -0.481 0.000 2.311 152 Q HA -0.022 4.318 4.340 -0.000 0.000 0.203 152 Q C 1.376 177.027 176.000 -0.582 0.000 0.954 152 Q CA 1.543 57.090 55.803 -0.426 0.000 0.885 152 Q CB 0.095 28.679 28.738 -0.256 0.000 0.963 152 Q HN 0.928 nan 8.270 nan 0.000 0.471 153 V N -1.932 117.281 119.914 -1.168 0.000 0.582 153 V HA -0.408 3.712 4.120 -0.000 0.000 0.092 153 V C -0.206 175.695 176.094 -0.322 0.000 1.874 153 V CA 1.495 63.379 62.300 -0.692 0.000 3.418 153 V CB -1.069 30.577 31.823 -0.295 0.000 0.707 153 V HN 0.520 nan 8.190 nan 0.000 0.732 154 E N -0.857 119.208 120.200 -0.225 0.000 7.473 154 E HA -0.112 4.237 4.350 -0.000 0.000 0.374 154 E C -0.105 176.450 176.600 -0.074 0.000 0.644 154 E CA 1.005 57.328 56.400 -0.129 0.000 1.131 154 E CB -0.788 28.840 29.700 -0.120 0.000 0.938 154 E HN 1.654 nan 8.360 nan 0.000 0.266 155 V N 0.000 119.881 119.914 -0.055 0.000 2.409 155 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 155 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 155 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556