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 1xwr_1_C DATA FIRST_RESID 4 DATA SEQUENCE ANKRNEALRI ESALLNKIAM LGTEKTAEAV GVDKSQISRW KRDWIPKFSM DATA SEQUENCE LLAVLEWGVV DDDMARLARQ VAAILT 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 A HA 0.000 nan 4.320 nan 0.000 0.000 4 A C 0.000 177.584 177.584 -0.000 0.000 0.000 4 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 4 A CB 0.000 19.001 19.000 0.002 0.000 0.000 5 N N 0.210 118.912 118.700 0.002 0.000 2.643 5 N HA 0.291 5.031 4.740 0.000 0.000 0.305 5 N C 0.220 175.733 175.510 0.006 0.000 1.283 5 N CA -0.301 52.751 53.050 0.003 0.000 0.946 5 N CB 0.587 39.076 38.487 0.003 0.000 1.149 5 N HN 0.317 nan 8.380 nan 0.000 0.600 6 K N 0.461 120.865 120.400 0.007 0.000 1.991 6 K HA -0.101 4.219 4.320 0.000 0.000 0.212 6 K C 1.899 178.506 176.600 0.011 0.000 1.049 6 K CA 1.073 57.366 56.287 0.010 0.000 0.932 6 K CB -0.588 31.917 32.500 0.009 0.000 0.717 6 K HN 0.555 nan 8.250 nan 0.000 0.441 7 R N 1.077 121.583 120.500 0.009 0.000 2.103 7 R HA -0.153 4.187 4.340 0.000 0.000 0.242 7 R C 1.687 177.994 176.300 0.011 0.000 1.142 7 R CA 1.823 57.929 56.100 0.010 0.000 0.960 7 R CB -0.151 30.154 30.300 0.008 0.000 0.858 7 R HN 0.191 nan 8.270 nan 0.000 0.439 8 N N 0.095 118.802 118.700 0.011 0.000 2.354 8 N HA -0.128 4.612 4.740 0.000 0.000 0.179 8 N C 1.420 176.941 175.510 0.018 0.000 1.021 8 N CA 0.849 53.907 53.050 0.013 0.000 0.887 8 N CB -0.013 38.480 38.487 0.010 0.000 0.974 8 N HN 0.198 nan 8.380 nan 0.000 0.437 9 E N 0.564 120.775 120.200 0.019 0.000 2.158 9 E HA 0.131 4.481 4.350 0.000 0.000 0.191 9 E C 1.686 178.307 176.600 0.035 0.000 0.982 9 E CA 0.815 57.232 56.400 0.028 0.000 0.823 9 E CB -0.251 29.464 29.700 0.025 0.000 0.766 9 E HN 0.291 nan 8.360 nan 0.000 0.468 10 A N 0.633 123.467 122.820 0.023 0.000 1.845 10 A HA -0.141 4.179 4.320 0.000 0.000 0.215 10 A C 2.194 179.789 177.584 0.019 0.000 1.195 10 A CA 1.526 53.572 52.037 0.016 0.000 0.616 10 A CB -1.047 17.960 19.000 0.011 0.000 0.832 10 A HN 0.358 nan 8.150 nan 0.000 0.443 11 L N -0.148 121.087 121.223 0.019 0.000 2.043 11 L HA -0.192 4.148 4.340 0.000 0.000 0.212 11 L C 2.555 179.442 176.870 0.027 0.000 1.075 11 L CA 2.202 57.054 54.840 0.021 0.000 0.752 11 L CB -0.519 41.550 42.059 0.017 0.000 0.891 11 L HN 0.426 nan 8.230 nan 0.000 0.432 12 R N -0.600 119.920 120.500 0.034 0.000 2.096 12 R HA -0.146 4.194 4.340 0.000 0.000 0.235 12 R C 2.106 178.442 176.300 0.060 0.000 1.127 12 R CA 1.475 57.602 56.100 0.046 0.000 0.968 12 R CB -0.175 30.156 30.300 0.052 0.000 0.861 12 R HN 0.357 nan 8.270 nan 0.000 0.440 13 I N 0.998 121.603 120.570 0.057 0.000 2.163 13 I HA -0.231 3.939 4.170 0.000 0.000 0.240 13 I C 2.388 178.508 176.117 0.005 0.000 1.081 13 I CA 1.234 62.559 61.300 0.041 0.000 1.353 13 I CB -1.369 36.632 38.000 0.002 0.000 1.054 13 I HN 0.297 nan 8.210 nan 0.000 0.407 14 E N 1.265 121.471 120.200 0.010 0.000 2.065 14 E HA -0.296 4.054 4.350 0.000 0.000 0.201 14 E C 2.344 178.962 176.600 0.030 0.000 1.016 14 E CA 2.700 59.113 56.400 0.023 0.000 0.818 14 E CB 0.025 29.742 29.700 0.028 0.000 0.749 14 E HN 0.530 nan 8.360 nan 0.000 0.453 15 S N 0.242 115.960 115.700 0.030 0.000 2.383 15 S HA -0.174 4.296 4.470 0.000 0.000 0.229 15 S C 2.153 176.773 174.600 0.032 0.000 1.030 15 S CA 1.302 59.521 58.200 0.031 0.000 1.002 15 S CB -0.406 62.812 63.200 0.030 0.000 0.829 15 S HN 0.415 nan 8.310 nan 0.000 0.467 16 A N 1.681 124.520 122.820 0.033 0.000 1.930 16 A HA 0.228 4.548 4.320 0.000 0.000 0.217 16 A C 2.336 179.928 177.584 0.013 0.000 1.175 16 A CA 1.201 53.257 52.037 0.031 0.000 0.627 16 A CB -0.728 18.301 19.000 0.048 0.000 0.815 16 A HN 0.544 nan 8.150 nan 0.000 0.443 17 L N -0.576 120.650 121.223 0.005 0.000 2.005 17 L HA -0.154 4.186 4.340 0.000 0.000 0.207 17 L C 2.565 179.462 176.870 0.045 0.000 1.072 17 L CA 1.076 55.927 54.840 0.019 0.000 0.744 17 L CB -0.526 41.559 42.059 0.043 0.000 0.895 17 L HN 0.364 nan 8.230 nan 0.000 0.433 18 L N -0.290 120.962 121.223 0.050 0.000 2.042 18 L HA -0.254 4.086 4.340 0.000 0.000 0.210 18 L C 2.332 179.224 176.870 0.037 0.000 1.076 18 L CA 1.466 56.337 54.840 0.051 0.000 0.749 18 L CB -0.674 41.413 42.059 0.046 0.000 0.893 18 L HN 0.392 nan 8.230 nan 0.000 0.432 19 N N 0.195 118.913 118.700 0.031 0.000 2.058 19 N HA -0.196 4.544 4.740 0.000 0.000 0.191 19 N C 1.839 177.363 175.510 0.022 0.000 1.037 19 N CA 1.329 54.395 53.050 0.025 0.000 0.848 19 N CB 0.091 38.593 38.487 0.026 0.000 1.021 19 N HN 0.025 nan 8.380 nan 0.000 0.422 20 K N 0.527 120.940 120.400 0.021 0.000 2.032 20 K HA -0.087 4.233 4.320 0.000 0.000 0.209 20 K C 2.096 178.706 176.600 0.016 0.000 1.048 20 K CA 0.983 57.279 56.287 0.016 0.000 0.927 20 K CB -0.616 31.891 32.500 0.011 0.000 0.712 20 K HN 0.395 nan 8.250 nan 0.000 0.441 21 I N 0.856 121.441 120.570 0.024 0.000 2.361 21 I HA -0.259 3.911 4.170 0.000 0.000 0.251 21 I C 2.327 178.453 176.117 0.015 0.000 1.133 21 I CA 1.086 62.399 61.300 0.022 0.000 1.413 21 I CB -0.310 37.715 38.000 0.041 0.000 1.073 21 I HN 0.062 nan 8.210 nan 0.000 0.424 22 A N 0.479 123.310 122.820 0.018 0.000 1.968 22 A HA -0.099 4.221 4.320 0.000 0.000 0.217 22 A C 2.303 179.892 177.584 0.009 0.000 1.169 22 A CA 0.996 53.041 52.037 0.014 0.000 0.638 22 A CB -0.293 18.717 19.000 0.016 0.000 0.812 22 A HN 0.308 nan 8.150 nan 0.000 0.446 23 M N -1.436 118.170 119.600 0.010 0.000 2.492 23 M HA 0.086 4.566 4.480 0.000 0.000 0.262 23 M C 1.636 177.938 176.300 0.003 0.000 1.090 23 M CA 0.907 56.212 55.300 0.008 0.000 1.110 23 M CB -0.317 32.289 32.600 0.010 0.000 1.407 23 M HN 0.405 nan 8.290 nan 0.000 0.470 24 L N -0.080 121.144 121.223 0.001 0.000 2.590 24 L HA 0.389 4.729 4.340 0.000 0.000 0.227 24 L C 0.379 177.243 176.870 -0.009 0.000 1.099 24 L CA 0.558 55.395 54.840 -0.005 0.000 0.872 24 L CB 0.279 42.334 42.059 -0.008 0.000 1.088 24 L HN 0.380 nan 8.230 nan 0.000 0.479 25 G N -0.908 107.888 108.800 -0.007 0.000 3.421 25 G HA2 -0.232 3.728 3.960 0.000 0.000 0.686 25 G HA3 -0.232 3.728 3.960 0.000 0.000 0.686 25 G C 0.665 175.556 174.900 -0.015 0.000 1.056 25 G CA 0.134 45.228 45.100 -0.010 0.000 0.891 25 G HN 0.364 nan 8.290 nan 0.000 0.514 26 T N -0.976 113.572 114.554 -0.010 0.000 2.822 26 T HA -0.111 4.239 4.350 0.000 0.000 0.270 26 T C 1.545 176.225 174.700 -0.033 0.000 1.064 26 T CA 2.292 64.384 62.100 -0.014 0.000 1.131 26 T CB -0.015 68.852 68.868 -0.002 0.000 0.858 26 T HN 0.690 nan 8.240 nan 0.000 0.483 27 E N 0.118 120.299 120.200 -0.031 0.000 2.307 27 E HA 0.145 4.495 4.350 0.000 0.000 0.195 27 E C 2.245 178.816 176.600 -0.047 0.000 0.975 27 E CA 0.001 56.377 56.400 -0.040 0.000 0.878 27 E CB 0.075 29.758 29.700 -0.028 0.000 0.845 27 E HN 0.471 nan 8.360 nan 0.000 0.488 28 K N 0.954 121.331 120.400 -0.039 0.000 1.985 28 K HA -0.157 4.163 4.320 0.000 0.000 0.210 28 K C 2.418 178.985 176.600 -0.055 0.000 1.047 28 K CA 1.997 58.260 56.287 -0.039 0.000 0.932 28 K CB -0.225 32.258 32.500 -0.028 0.000 0.716 28 K HN 0.149 nan 8.250 nan 0.000 0.439 29 T N -0.964 113.555 114.554 -0.058 0.000 2.788 29 T HA -0.101 4.249 4.350 0.000 0.000 0.268 29 T C 1.984 176.607 174.700 -0.128 0.000 1.044 29 T CA 1.334 63.388 62.100 -0.078 0.000 1.139 29 T CB -0.424 68.407 68.868 -0.062 0.000 0.867 29 T HN 0.279 nan 8.240 nan 0.000 0.454 30 A N 2.710 125.451 122.820 -0.131 0.000 1.927 30 A HA -0.229 4.091 4.320 0.000 0.000 0.220 30 A C 2.360 179.832 177.584 -0.186 0.000 1.185 30 A CA 2.233 54.158 52.037 -0.187 0.000 0.639 30 A CB -0.725 18.196 19.000 -0.133 0.000 0.820 30 A HN 0.939 nan 8.150 nan 0.000 0.451 31 E N -1.109 119.017 120.200 -0.124 0.000 2.127 31 E HA 0.252 4.602 4.350 0.000 0.000 0.191 31 E C 2.063 178.603 176.600 -0.100 0.000 0.964 31 E CA 0.630 56.967 56.400 -0.105 0.000 0.832 31 E CB -0.581 29.076 29.700 -0.071 0.000 0.790 31 E HN 0.396 nan 8.360 nan 0.000 0.465 32 A N 1.559 124.327 122.820 -0.086 0.000 2.042 32 A HA -0.151 4.169 4.320 0.000 0.000 0.222 32 A C 2.368 179.898 177.584 -0.089 0.000 1.167 32 A CA 1.672 53.665 52.037 -0.072 0.000 0.649 32 A CB -0.691 18.274 19.000 -0.059 0.000 0.809 32 A HN 0.223 nan 8.150 nan 0.000 0.457 33 V N -1.820 118.015 119.914 -0.132 0.000 2.426 33 V HA 0.334 4.454 4.120 0.000 0.000 0.242 33 V C 1.695 177.691 176.094 -0.162 0.000 1.036 33 V CA 1.567 63.767 62.300 -0.167 0.000 1.044 33 V CB -0.274 31.379 31.823 -0.284 0.000 0.688 33 V HN 1.225 nan 8.190 nan 0.000 0.462 34 G N 0.076 108.771 108.800 -0.175 0.000 2.245 34 G HA2 -0.111 3.849 3.960 0.000 0.000 0.130 34 G HA3 -0.111 3.849 3.960 0.000 0.000 0.130 34 G C -0.408 174.400 174.900 -0.153 0.000 1.040 34 G CA 0.038 45.058 45.100 -0.134 0.000 0.713 34 G HN 0.504 nan 8.290 nan 0.000 0.488 35 V N 0.495 120.276 119.914 -0.222 0.000 2.628 35 V HA 0.623 4.743 4.120 0.000 0.000 0.306 35 V C 0.140 176.160 176.094 -0.123 0.000 1.045 35 V CA -0.792 61.384 62.300 -0.206 0.000 0.905 35 V CB 1.792 33.321 31.823 -0.490 0.000 0.997 35 V HN 0.378 nan 8.190 nan 0.000 0.436 36 D N 4.655 125.033 120.400 -0.036 0.000 2.586 36 D HA -0.053 4.587 4.640 0.000 0.000 0.234 36 D C 1.111 177.401 176.300 -0.017 0.000 1.132 36 D CA 0.472 54.466 54.000 -0.009 0.000 0.860 36 D CB 0.903 41.724 40.800 0.036 0.000 1.159 36 D HN 0.617 nan 8.370 nan 0.000 0.490 37 K N 1.696 122.082 120.400 -0.025 0.000 2.444 37 K HA -0.168 4.152 4.320 0.000 0.000 0.200 37 K C 1.825 178.425 176.600 -0.001 0.000 1.045 37 K CA 1.289 57.562 56.287 -0.023 0.000 0.934 37 K CB 0.064 32.552 32.500 -0.020 0.000 0.756 37 K HN 0.453 nan 8.250 nan 0.000 0.477 38 S N -0.378 115.333 115.700 0.018 0.000 2.470 38 S HA -0.008 4.462 4.470 0.000 0.000 0.222 38 S C 1.664 176.299 174.600 0.058 0.000 1.024 38 S CA -0.014 58.205 58.200 0.031 0.000 0.931 38 S CB 0.219 63.439 63.200 0.034 0.000 0.791 38 S HN 0.133 nan 8.310 nan 0.000 0.513 39 Q N 1.194 121.051 119.800 0.094 0.000 2.436 39 Q HA 0.241 4.581 4.340 0.000 0.000 0.209 39 Q C 1.930 178.065 176.000 0.225 0.000 0.965 39 Q CA 0.455 56.376 55.803 0.197 0.000 0.910 39 Q CB -0.617 28.317 28.738 0.327 0.000 0.980 39 Q HN 0.672 nan 8.270 nan 0.000 0.491 40 I N 0.476 121.106 120.570 0.100 0.000 2.502 40 I HA -0.307 3.863 4.170 0.000 0.000 0.258 40 I C 2.398 178.592 176.117 0.128 0.000 1.172 40 I CA 0.960 62.316 61.300 0.094 0.000 1.430 40 I CB -0.343 37.669 38.000 0.020 0.000 1.086 40 I HN 0.139 nan 8.210 nan 0.000 0.440 41 S N 1.301 117.047 115.700 0.078 0.000 2.349 41 S HA -0.185 4.285 4.470 0.000 0.000 0.216 41 S C 2.193 176.770 174.600 -0.038 0.000 1.033 41 S CA 1.236 59.446 58.200 0.017 0.000 1.021 41 S CB -0.156 63.038 63.200 -0.010 0.000 0.968 41 S HN 0.347 nan 8.310 nan 0.000 0.426 42 R N -1.010 119.417 120.500 -0.121 0.000 2.159 42 R HA -0.112 4.228 4.340 0.000 0.000 0.237 42 R C 2.037 178.029 176.300 -0.513 0.000 1.131 42 R CA 1.656 57.470 56.100 -0.476 0.000 0.982 42 R CB -0.360 29.423 30.300 -0.862 0.000 0.868 42 R HN 0.539 nan 8.270 nan 0.000 0.453 43 W N 1.443 122.623 121.300 -0.199 0.000 2.379 43 W HA -0.172 4.488 4.660 0.000 0.000 0.307 43 W C 2.300 178.820 176.519 0.002 0.000 1.200 43 W CA 1.582 58.950 57.345 0.038 0.000 1.297 43 W CB -0.161 29.392 29.460 0.155 0.000 1.140 43 W HN 0.097 nan 8.180 nan 0.000 0.507 44 K N 1.004 121.511 120.400 0.179 0.000 2.296 44 K HA -0.044 4.276 4.320 0.000 0.000 0.200 44 K C 1.654 178.260 176.600 0.010 0.000 1.048 44 K CA 1.407 57.756 56.287 0.103 0.000 0.966 44 K CB -0.312 32.239 32.500 0.086 0.000 0.754 44 K HN 0.230 nan 8.250 nan 0.000 0.466 45 R N -0.784 119.676 120.500 -0.067 0.000 2.437 45 R HA 0.213 4.553 4.340 0.000 0.000 0.257 45 R C 0.078 176.272 176.300 -0.178 0.000 0.927 45 R CA 0.033 56.072 56.100 -0.101 0.000 1.078 45 R CB 0.450 30.692 30.300 -0.096 0.000 1.161 45 R HN 0.100 nan 8.270 nan 0.000 0.529 46 D N -0.389 119.834 120.400 -0.295 0.000 2.829 46 D HA 0.038 4.678 4.640 0.000 0.000 0.250 46 D C 1.239 177.354 176.300 -0.309 0.000 1.304 46 D CA 0.128 53.879 54.000 -0.415 0.000 1.197 46 D CB -0.191 40.121 40.800 -0.813 0.000 1.501 46 D HN 0.096 nan 8.370 nan 0.000 0.424 47 W N 1.872 123.021 121.300 -0.252 0.000 2.494 47 W HA 0.277 4.937 4.660 -0.000 0.000 0.286 47 W C 2.200 178.588 176.519 -0.219 0.000 1.218 47 W CA -0.027 57.096 57.345 -0.371 0.000 1.313 47 W CB -0.663 28.291 29.460 -0.845 0.000 1.105 47 W HN -0.046 nan 8.180 nan 0.000 0.561 48 I N 0.573 121.185 120.570 0.070 0.000 2.361 48 I HA -0.210 3.960 4.170 0.000 0.000 0.251 48 I C -0.631 175.568 176.117 0.138 0.000 1.133 48 I CA 1.155 62.562 61.300 0.179 0.000 1.413 48 I CB -1.719 36.405 38.000 0.207 0.000 1.073 48 I HN -0.184 nan 8.210 nan 0.000 0.424 49 P HA -0.141 nan 4.420 nan 0.000 0.214 49 P C 1.476 178.816 177.300 0.066 0.000 1.162 49 P CA 1.204 64.334 63.100 0.050 0.000 0.879 49 P CB -0.027 31.682 31.700 0.016 0.000 0.786 50 K N -0.791 119.660 120.400 0.085 0.000 1.987 50 K HA -0.197 4.123 4.320 0.000 0.000 0.216 50 K C 2.038 178.727 176.600 0.148 0.000 1.051 50 K CA 1.484 57.832 56.287 0.102 0.000 0.942 50 K CB -1.670 30.903 32.500 0.123 0.000 0.722 50 K HN 0.118 nan 8.250 nan 0.000 0.444 51 F N 2.702 122.646 119.950 -0.009 0.000 2.115 51 F HA -0.246 4.281 4.527 0.000 0.000 0.300 51 F C 2.328 178.128 175.800 0.001 0.000 1.092 51 F CA 1.418 59.409 58.000 -0.015 0.000 1.245 51 F CB -0.647 38.339 39.000 -0.023 0.000 0.995 51 F HN -0.028 nan 8.300 nan 0.000 0.481 52 S N -0.025 115.659 115.700 -0.027 0.000 2.383 52 S HA -0.249 4.221 4.470 0.000 0.000 0.229 52 S C 1.926 176.479 174.600 -0.079 0.000 1.030 52 S CA 1.512 59.641 58.200 -0.119 0.000 1.002 52 S CB -0.441 62.743 63.200 -0.027 0.000 0.829 52 S HN 0.449 nan 8.310 nan 0.000 0.467 53 M N 1.585 121.173 119.600 -0.019 0.000 2.099 53 M HA 0.056 4.536 4.480 0.000 0.000 0.262 53 M C 1.824 178.117 176.300 -0.012 0.000 1.067 53 M CA 1.158 56.456 55.300 -0.003 0.000 1.124 53 M CB -0.922 31.689 32.600 0.018 0.000 1.353 53 M HN 0.280 nan 8.290 nan 0.000 0.410 54 L N 0.293 121.512 121.223 -0.006 0.000 1.978 54 L HA -0.224 4.116 4.340 0.000 0.000 0.218 54 L C 2.214 179.058 176.870 -0.043 0.000 1.075 54 L CA 2.083 56.924 54.840 0.002 0.000 0.767 54 L CB -1.247 40.852 42.059 0.067 0.000 0.890 54 L HN 0.464 nan 8.230 nan 0.000 0.434 55 L N -0.961 120.163 121.223 -0.164 0.000 2.187 55 L HA -0.234 4.106 4.340 0.000 0.000 0.213 55 L C 2.498 179.385 176.870 0.028 0.000 1.100 55 L CA 1.117 55.882 54.840 -0.125 0.000 0.765 55 L CB -0.600 41.265 42.059 -0.323 0.000 0.904 55 L HN 0.506 nan 8.230 nan 0.000 0.437 56 A N -0.785 122.040 122.820 0.009 0.000 1.872 56 A HA -0.122 4.198 4.320 0.000 0.000 0.214 56 A C 2.239 179.844 177.584 0.034 0.000 1.187 56 A CA 1.431 53.492 52.037 0.041 0.000 0.614 56 A CB -0.696 18.317 19.000 0.023 0.000 0.826 56 A HN 0.164 nan 8.150 nan 0.000 0.442 57 V N 0.768 120.695 119.914 0.022 0.000 2.255 57 V HA -0.260 3.860 4.120 0.000 0.000 0.247 57 V C 2.333 178.444 176.094 0.028 0.000 1.051 57 V CA 1.968 64.281 62.300 0.022 0.000 1.018 57 V CB -0.914 30.921 31.823 0.020 0.000 0.641 57 V HN 0.586 nan 8.190 nan 0.000 0.445 58 L N -0.115 121.131 121.223 0.038 0.000 2.642 58 L HA -0.059 4.282 4.340 0.000 0.000 0.236 58 L C 1.111 178.017 176.870 0.059 0.000 1.169 58 L CA 0.778 55.648 54.840 0.050 0.000 0.851 58 L CB -1.194 40.903 42.059 0.063 0.000 0.968 58 L HN 0.515 nan 8.230 nan 0.000 0.453 59 E N -1.974 118.257 120.200 0.051 0.000 2.722 59 E HA -0.275 4.075 4.350 0.000 0.000 0.265 59 E C 0.147 176.764 176.600 0.028 0.000 1.081 59 E CA 0.431 56.847 56.400 0.027 0.000 0.781 59 E CB -1.221 28.475 29.700 -0.006 0.000 1.372 59 E HN 0.606 nan 8.360 nan 0.000 0.423 60 W N 0.658 121.933 121.300 -0.042 0.000 2.148 60 W HA 0.233 4.893 4.660 -0.000 0.000 0.347 60 W C 1.645 178.143 176.519 -0.036 0.000 1.288 60 W CA 2.110 59.431 57.345 -0.041 0.000 1.252 60 W CB 0.309 29.731 29.460 -0.062 0.000 1.156 60 W HN 0.251 nan 8.180 nan 0.000 0.580 61 G N 1.653 109.558 108.800 -1.492 0.000 2.417 61 G HA2 -0.408 3.552 3.960 0.000 0.000 0.233 61 G HA3 -0.408 3.552 3.960 0.000 0.000 0.233 61 G C 0.777 175.333 174.900 -0.572 0.000 1.103 61 G CA 0.666 45.014 45.100 -1.255 0.000 0.647 61 G HN 1.237 nan 8.290 nan 0.000 0.512 62 V N 1.083 120.793 119.914 -0.340 0.000 2.407 62 V HA -0.002 4.118 4.120 0.000 0.000 0.248 62 V C 2.714 178.668 176.094 -0.234 0.000 1.055 62 V CA 3.230 65.406 62.300 -0.208 0.000 1.049 62 V CB 0.064 31.814 31.823 -0.122 0.000 0.662 62 V HN 1.111 nan 8.190 nan 0.000 0.455 63 V N -0.122 119.613 119.914 -0.297 0.000 2.453 63 V HA -0.174 3.946 4.120 0.000 0.000 0.247 63 V C 2.324 178.235 176.094 -0.305 0.000 1.048 63 V CA 2.654 64.804 62.300 -0.250 0.000 1.049 63 V CB -0.549 31.141 31.823 -0.222 0.000 0.672 63 V HN 0.749 nan 8.190 nan 0.000 0.457 64 D N -0.370 119.714 120.400 -0.526 0.000 2.117 64 D HA -0.190 4.450 4.640 0.000 0.000 0.197 64 D C 1.749 177.876 176.300 -0.287 0.000 0.987 64 D CA 1.661 55.368 54.000 -0.489 0.000 0.829 64 D CB -0.053 40.186 40.800 -0.935 0.000 0.961 64 D HN 0.528 nan 8.370 nan 0.000 0.460 65 D N 0.642 120.878 120.400 -0.273 0.000 2.097 65 D HA -0.133 4.507 4.640 0.000 0.000 0.197 65 D C 1.630 177.858 176.300 -0.121 0.000 0.984 65 D CA 0.783 54.687 54.000 -0.161 0.000 0.826 65 D CB -0.324 40.395 40.800 -0.136 0.000 0.973 65 D HN 0.256 nan 8.370 nan 0.000 0.460 66 D N 0.221 120.545 120.400 -0.127 0.000 2.123 66 D HA -0.143 4.497 4.640 0.000 0.000 0.196 66 D C 2.118 178.372 176.300 -0.077 0.000 0.992 66 D CA 0.807 54.753 54.000 -0.091 0.000 0.833 66 D CB -0.171 40.577 40.800 -0.088 0.000 0.954 66 D HN 0.164 nan 8.370 nan 0.000 0.455 67 M N 0.546 120.091 119.600 -0.092 0.000 2.175 67 M HA -0.012 4.468 4.480 0.000 0.000 0.264 67 M C 2.336 178.605 176.300 -0.051 0.000 1.063 67 M CA 0.730 55.992 55.300 -0.065 0.000 1.119 67 M CB -1.312 31.248 32.600 -0.067 0.000 1.377 67 M HN -0.030 nan 8.290 nan 0.000 0.415 68 A N 0.431 123.214 122.820 -0.062 0.000 1.865 68 A HA -0.218 4.102 4.320 0.000 0.000 0.217 68 A C 2.394 179.958 177.584 -0.034 0.000 1.191 68 A CA 2.142 54.154 52.037 -0.042 0.000 0.623 68 A CB -0.798 18.173 19.000 -0.049 0.000 0.826 68 A HN 0.473 nan 8.150 nan 0.000 0.444 69 R N -0.803 119.673 120.500 -0.041 0.000 2.132 69 R HA -0.200 4.140 4.340 0.000 0.000 0.233 69 R C 1.953 178.238 176.300 -0.026 0.000 1.125 69 R CA 2.112 58.192 56.100 -0.032 0.000 0.914 69 R CB -0.643 29.635 30.300 -0.036 0.000 0.845 69 R HN 0.339 nan 8.270 nan 0.000 0.431 70 L N 0.925 122.132 121.223 -0.028 0.000 2.064 70 L HA -0.233 4.107 4.340 0.000 0.000 0.216 70 L C 2.634 179.494 176.870 -0.017 0.000 1.077 70 L CA 2.279 57.106 54.840 -0.022 0.000 0.766 70 L CB -1.132 40.913 42.059 -0.024 0.000 0.890 70 L HN 0.453 nan 8.230 nan 0.000 0.435 71 A N -1.050 121.760 122.820 -0.017 0.000 1.940 71 A HA -0.221 4.099 4.320 0.000 0.000 0.219 71 A C 2.489 180.068 177.584 -0.009 0.000 1.176 71 A CA 1.707 53.738 52.037 -0.011 0.000 0.631 71 A CB -0.412 18.583 19.000 -0.010 0.000 0.814 71 A HN 0.398 nan 8.150 nan 0.000 0.446 72 R N -0.925 119.569 120.500 -0.011 0.000 2.055 72 R HA -0.102 4.238 4.340 0.000 0.000 0.228 72 R C 2.491 178.786 176.300 -0.008 0.000 1.143 72 R CA 1.556 57.651 56.100 -0.009 0.000 0.945 72 R CB -0.460 29.834 30.300 -0.010 0.000 0.841 72 R HN 0.660 nan 8.270 nan 0.000 0.429 73 Q N 0.210 120.003 119.800 -0.010 0.000 2.197 73 Q HA -0.162 4.178 4.340 0.000 0.000 0.207 73 Q C 2.146 178.141 176.000 -0.008 0.000 0.984 73 Q CA 1.559 57.357 55.803 -0.009 0.000 0.869 73 Q CB -0.095 28.636 28.738 -0.011 0.000 0.906 73 Q HN 0.161 nan 8.270 nan 0.000 0.426 74 V N 0.472 120.381 119.914 -0.008 0.000 2.283 74 V HA -0.237 3.883 4.120 0.000 0.000 0.243 74 V C 2.218 178.309 176.094 -0.004 0.000 1.039 74 V CA 1.706 64.002 62.300 -0.006 0.000 1.016 74 V CB -0.943 30.877 31.823 -0.006 0.000 0.650 74 V HN 0.419 nan 8.190 nan 0.000 0.449 75 A N -0.071 122.746 122.820 -0.004 0.000 1.978 75 A HA -0.159 4.161 4.320 0.000 0.000 0.220 75 A C 2.343 179.925 177.584 -0.002 0.000 1.170 75 A CA 2.207 54.242 52.037 -0.002 0.000 0.636 75 A CB -0.719 18.280 19.000 -0.002 0.000 0.810 75 A HN 0.577 nan 8.150 nan 0.000 0.448 76 A N 0.498 123.316 122.820 -0.003 0.000 1.821 76 A HA -0.059 4.261 4.320 0.000 0.000 0.215 76 A C 1.793 179.375 177.584 -0.003 0.000 1.216 76 A CA 1.585 53.620 52.037 -0.003 0.000 0.615 76 A CB -0.713 18.284 19.000 -0.004 0.000 0.862 76 A HN 0.398 nan 8.150 nan 0.000 0.450 77 I N -0.168 120.400 120.570 -0.003 0.000 2.761 77 I HA -0.178 3.992 4.170 0.000 0.000 0.266 77 I C 2.150 178.266 176.117 -0.002 0.000 1.239 77 I CA 1.032 62.330 61.300 -0.003 0.000 1.451 77 I CB -1.607 36.390 38.000 -0.004 0.000 1.096 77 I HN 0.336 nan 8.210 nan 0.000 0.465 78 L N -0.433 120.789 121.223 -0.002 0.000 2.116 78 L HA 0.092 4.432 4.340 0.000 0.000 0.200 78 L C 1.097 177.966 176.870 -0.001 0.000 1.084 78 L CA 1.526 56.365 54.840 -0.001 0.000 0.766 78 L CB -0.184 41.874 42.059 -0.001 0.000 0.930 78 L HN 0.117 nan 8.230 nan 0.000 0.453 79 T N 0.000 114.554 114.554 -0.001 0.000 3.816 79 T HA 0.000 4.350 4.350 0.000 0.000 0.228 79 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 79 T CB 0.000 68.868 68.868 0.000 0.000 0.612 79 T HN 0.000 nan 8.240 nan 0.000 0.658