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 2wpd_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MQLVLAAKYI GAGISTIGLL GAGIGIAIVF AALINGVSRN PSIKDTVFPM DATA SEQUENCE AILGFALSEA TGLFCLMVSF LLLFGV 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 0.000 1 M C 0.000 176.302 176.300 0.004 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.000 1 M CB 0.000 32.596 32.600 -0.007 0.000 0.000 2 Q N 1.858 121.661 119.800 0.004 0.000 2.486 2 Q HA 0.303 4.643 4.340 0.000 0.000 0.204 2 Q C 0.648 176.655 176.000 0.012 0.000 0.736 2 Q CA 0.125 55.936 55.803 0.014 0.000 0.933 2 Q CB 0.714 29.462 28.738 0.017 0.000 1.308 2 Q HN 0.862 nan 8.270 nan 0.000 0.469 3 L N 0.812 122.038 121.223 0.004 0.000 2.093 3 L HA -0.049 4.291 4.340 0.000 0.000 0.208 3 L C 2.360 179.225 176.870 -0.009 0.000 1.085 3 L CA 1.086 55.927 54.840 0.002 0.000 0.755 3 L CB -0.289 41.770 42.059 0.000 0.000 0.904 3 L HN 0.183 nan 8.230 nan 0.000 0.435 4 V N -0.160 119.743 119.914 -0.018 0.000 2.719 4 V HA -0.174 3.946 4.120 0.000 0.000 0.252 4 V C 2.234 178.289 176.094 -0.064 0.000 1.065 4 V CA 1.127 63.405 62.300 -0.035 0.000 1.086 4 V CB 0.293 32.096 31.823 -0.033 0.000 0.700 4 V HN 0.325 nan 8.190 nan 0.000 0.467 5 L N 0.782 121.968 121.223 -0.060 0.000 2.093 5 L HA 0.074 4.414 4.340 0.000 0.000 0.208 5 L C 2.492 179.272 176.870 -0.150 0.000 1.085 5 L CA 2.296 57.068 54.840 -0.114 0.000 0.755 5 L CB -0.700 41.330 42.059 -0.050 0.000 0.904 5 L HN 0.300 nan 8.230 nan 0.000 0.435 6 A N -0.510 122.301 122.820 -0.016 0.000 1.972 6 A HA -0.071 4.249 4.320 0.000 0.000 0.219 6 A C 2.348 179.943 177.584 0.018 0.000 1.169 6 A CA 1.410 53.493 52.037 0.076 0.000 0.635 6 A CB -0.944 18.103 19.000 0.078 0.000 0.810 6 A HN 0.528 nan 8.150 nan 0.000 0.446 7 A N -0.303 122.491 122.820 -0.043 0.000 2.168 7 A HA -0.023 4.297 4.320 0.000 0.000 0.215 7 A C 1.949 179.473 177.584 -0.100 0.000 1.152 7 A CA 1.324 53.332 52.037 -0.048 0.000 0.716 7 A CB -0.293 18.681 19.000 -0.043 0.000 0.794 7 A HN 0.567 nan 8.150 nan 0.000 0.465 8 K N -1.357 118.913 120.400 -0.217 0.000 2.155 8 K HA -0.082 4.238 4.320 0.000 0.000 0.203 8 K C 1.395 177.812 176.600 -0.305 0.000 1.052 8 K CA 1.401 57.499 56.287 -0.315 0.000 0.948 8 K CB -0.237 31.974 32.500 -0.483 0.000 0.728 8 K HN 0.619 nan 8.250 nan 0.000 0.448 9 Y N 0.699 120.965 120.300 -0.057 0.000 2.314 9 Y HA 0.046 4.596 4.550 0.000 0.000 0.294 9 Y C 1.978 177.846 175.900 -0.055 0.000 1.119 9 Y CA 0.276 58.337 58.100 -0.065 0.000 1.179 9 Y CB -0.283 38.142 38.460 -0.058 0.000 1.025 9 Y HN -0.077 nan 8.280 nan 0.000 0.541 10 I N -0.538 120.088 120.570 0.094 0.000 2.315 10 I HA -0.182 3.988 4.170 0.000 0.000 0.248 10 I C 2.517 178.639 176.117 0.008 0.000 1.117 10 I CA 1.533 62.858 61.300 0.043 0.000 1.404 10 I CB -0.740 37.277 38.000 0.028 0.000 1.071 10 I HN 0.260 nan 8.210 nan 0.000 0.419 11 G N 0.263 109.055 108.800 -0.014 0.000 2.484 11 G HA2 -0.053 3.907 3.960 0.000 0.000 0.218 11 G HA3 -0.053 3.907 3.960 0.000 0.000 0.218 11 G C 1.781 176.662 174.900 -0.033 0.000 1.130 11 G CA 0.688 45.771 45.100 -0.027 0.000 0.784 11 G HN 0.468 nan 8.290 nan 0.000 0.543 12 A N 0.629 123.428 122.820 -0.034 0.000 1.970 12 A HA 0.321 4.641 4.320 0.000 0.000 0.216 12 A C 2.536 180.093 177.584 -0.044 0.000 1.170 12 A CA 1.593 53.599 52.037 -0.052 0.000 0.645 12 A CB -0.480 18.485 19.000 -0.058 0.000 0.816 12 A HN 0.395 nan 8.150 nan 0.000 0.447 13 G N -0.439 108.350 108.800 -0.018 0.000 2.572 13 G HA2 0.044 4.004 3.960 0.000 0.000 0.216 13 G HA3 0.044 4.004 3.960 0.000 0.000 0.216 13 G C 1.319 176.207 174.900 -0.020 0.000 1.133 13 G CA 0.823 45.912 45.100 -0.018 0.000 0.791 13 G HN 0.470 nan 8.290 nan 0.000 0.538 14 I N 1.387 121.946 120.570 -0.019 0.000 3.035 14 I HA -0.052 4.118 4.170 0.000 0.000 0.271 14 I C 2.727 178.832 176.117 -0.019 0.000 1.190 14 I CA 0.949 62.239 61.300 -0.016 0.000 1.472 14 I CB 0.096 38.088 38.000 -0.013 0.000 1.116 14 I HN 0.223 nan 8.210 nan 0.000 0.443 15 S N 0.083 115.767 115.700 -0.028 0.000 2.555 15 S HA -0.112 4.358 4.470 0.000 0.000 0.230 15 S C 1.908 176.489 174.600 -0.031 0.000 0.978 15 S CA 1.125 59.309 58.200 -0.027 0.000 0.934 15 S CB -0.958 62.221 63.200 -0.035 0.000 0.766 15 S HN 0.566 nan 8.310 nan 0.000 0.533 16 T N 0.053 114.584 114.554 -0.037 0.000 3.043 16 T HA 0.239 4.589 4.350 0.000 0.000 0.263 16 T C 1.661 176.351 174.700 -0.018 0.000 1.094 16 T CA 0.335 62.414 62.100 -0.036 0.000 1.127 16 T CB -0.710 68.133 68.868 -0.041 0.000 0.905 16 T HN 0.460 nan 8.240 nan 0.000 0.490 17 I N 1.677 122.239 120.570 -0.013 0.000 2.493 17 I HA 0.035 4.205 4.170 0.000 0.000 0.254 17 I C 2.792 178.909 176.117 -0.000 0.000 1.160 17 I CA 1.106 62.402 61.300 -0.006 0.000 1.445 17 I CB -0.606 37.390 38.000 -0.006 0.000 1.086 17 I HN 0.428 nan 8.210 nan 0.000 0.433 18 G N 0.771 109.572 108.800 0.002 0.000 2.776 18 G HA2 -0.031 3.929 3.960 0.000 0.000 0.209 18 G HA3 -0.031 3.929 3.960 0.000 0.000 0.209 18 G C 1.449 176.359 174.900 0.017 0.000 1.145 18 G CA 0.024 45.131 45.100 0.012 0.000 0.791 18 G HN 0.320 nan 8.290 nan 0.000 0.530 19 L N 0.136 121.364 121.223 0.008 0.000 2.591 19 L HA 0.270 4.610 4.340 0.000 0.000 0.228 19 L C 2.206 179.081 176.870 0.010 0.000 1.133 19 L CA -0.183 54.662 54.840 0.008 0.000 0.880 19 L CB 0.005 42.064 42.059 -0.000 0.000 1.033 19 L HN 0.187 nan 8.230 nan 0.000 0.450 20 L N -0.242 120.986 121.223 0.010 0.000 2.201 20 L HA -0.065 4.275 4.340 0.000 0.000 0.212 20 L C 2.562 179.441 176.870 0.015 0.000 1.105 20 L CA 1.127 55.974 54.840 0.011 0.000 0.775 20 L CB -0.822 41.242 42.059 0.008 0.000 0.913 20 L HN 0.347 nan 8.230 nan 0.000 0.440 21 G N -0.330 108.481 108.800 0.017 0.000 2.470 21 G HA2 -0.161 3.799 3.960 0.000 0.000 0.220 21 G HA3 -0.161 3.799 3.960 0.000 0.000 0.220 21 G C 1.652 176.564 174.900 0.020 0.000 1.121 21 G CA 0.801 45.913 45.100 0.020 0.000 0.766 21 G HN 0.468 nan 8.290 nan 0.000 0.553 22 A N 0.265 123.095 122.820 0.016 0.000 2.044 22 A HA 0.422 4.742 4.320 0.000 0.000 0.213 22 A C 2.505 180.111 177.584 0.035 0.000 1.169 22 A CA 1.444 53.490 52.037 0.014 0.000 0.724 22 A CB -0.373 18.624 19.000 -0.006 0.000 0.840 22 A HN 0.375 nan 8.150 nan 0.000 0.463 23 G N 0.272 109.089 108.800 0.028 0.000 2.404 23 G HA2 -0.073 3.887 3.960 0.000 0.000 0.213 23 G HA3 -0.073 3.887 3.960 0.000 0.000 0.213 23 G C 1.454 176.372 174.900 0.030 0.000 1.189 23 G CA 1.118 46.235 45.100 0.028 0.000 0.796 23 G HN 0.406 nan 8.290 nan 0.000 0.532 24 I N 1.079 121.665 120.570 0.027 0.000 2.584 24 I HA 0.065 4.235 4.170 0.000 0.000 0.255 24 I C 2.998 179.138 176.117 0.039 0.000 1.145 24 I CA 0.617 61.934 61.300 0.028 0.000 1.462 24 I CB -0.350 37.663 38.000 0.021 0.000 1.102 24 I HN 0.236 nan 8.210 nan 0.000 0.433 25 G N 1.980 110.804 108.800 0.040 0.000 2.511 25 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 25 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 25 G C 1.640 176.584 174.900 0.073 0.000 1.218 25 G CA 0.693 45.820 45.100 0.046 0.000 0.788 25 G HN 0.289 nan 8.290 nan 0.000 0.560 26 I N 1.721 122.349 120.570 0.096 0.000 2.423 26 I HA -0.190 3.980 4.170 0.000 0.000 0.254 26 I C 3.230 179.450 176.117 0.170 0.000 1.151 26 I CA 0.757 62.161 61.300 0.173 0.000 1.421 26 I CB -0.239 37.911 38.000 0.251 0.000 1.079 26 I HN 0.259 nan 8.210 nan 0.000 0.431 27 A N 1.479 124.361 122.820 0.104 0.000 1.858 27 A HA -0.175 4.145 4.320 0.000 0.000 0.216 27 A C 2.295 179.941 177.584 0.102 0.000 1.190 27 A CA 1.553 53.638 52.037 0.080 0.000 0.617 27 A CB -0.740 18.284 19.000 0.039 0.000 0.827 27 A HN 0.375 nan 8.150 nan 0.000 0.443 28 I N -0.262 120.356 120.570 0.080 0.000 2.226 28 I HA -0.201 3.969 4.170 0.000 0.000 0.245 28 I C 2.301 178.465 176.117 0.077 0.000 1.100 28 I CA 1.119 62.459 61.300 0.067 0.000 1.374 28 I CB -0.410 37.618 38.000 0.046 0.000 1.057 28 I HN 0.148 nan 8.210 nan 0.000 0.413 29 V N 0.407 120.376 119.914 0.091 0.000 2.343 29 V HA -0.289 3.831 4.120 0.000 0.000 0.247 29 V C 2.265 178.396 176.094 0.062 0.000 1.051 29 V CA 1.887 64.229 62.300 0.070 0.000 1.036 29 V CB -0.693 31.181 31.823 0.085 0.000 0.654 29 V HN 0.314 nan 8.190 nan 0.000 0.451 30 F N 1.008 120.950 119.950 -0.013 0.000 2.293 30 F HA 0.117 4.644 4.527 0.000 0.000 0.297 30 F C 2.287 178.059 175.800 -0.046 0.000 1.089 30 F CA 0.771 58.740 58.000 -0.052 0.000 1.377 30 F CB -0.414 38.552 39.000 -0.057 0.000 1.051 30 F HN 0.064 nan 8.300 nan 0.000 0.511 31 A N -0.026 122.930 122.820 0.226 0.000 1.972 31 A HA -0.032 4.288 4.320 0.000 0.000 0.219 31 A C 2.370 179.996 177.584 0.069 0.000 1.169 31 A CA 1.504 53.625 52.037 0.140 0.000 0.635 31 A CB -1.319 17.735 19.000 0.089 0.000 0.810 31 A HN 0.376 nan 8.150 nan 0.000 0.446 32 A N -0.512 122.328 122.820 0.033 0.000 1.930 32 A HA 0.002 4.322 4.320 0.000 0.000 0.217 32 A C 2.061 179.627 177.584 -0.030 0.000 1.175 32 A CA 1.590 53.627 52.037 0.000 0.000 0.627 32 A CB -0.512 18.482 19.000 -0.009 0.000 0.815 32 A HN 0.654 nan 8.150 nan 0.000 0.443 33 L N -0.058 121.113 121.223 -0.087 0.000 2.141 33 L HA -0.065 4.275 4.340 0.000 0.000 0.209 33 L C 2.089 178.922 176.870 -0.061 0.000 1.094 33 L CA 1.564 56.318 54.840 -0.143 0.000 0.763 33 L CB -0.356 41.479 42.059 -0.374 0.000 0.908 33 L HN 0.443 nan 8.230 nan 0.000 0.437 34 I N -0.545 120.027 120.570 0.002 0.000 2.286 34 I HA -0.215 3.955 4.170 0.000 0.000 0.245 34 I C 1.957 178.094 176.117 0.032 0.000 1.104 34 I CA 1.362 62.691 61.300 0.049 0.000 1.397 34 I CB -0.408 37.652 38.000 0.099 0.000 1.072 34 I HN 0.349 nan 8.210 nan 0.000 0.417 35 N N 1.063 119.778 118.700 0.025 0.000 2.494 35 N HA -0.056 4.684 4.740 0.000 0.000 0.182 35 N C 1.630 177.147 175.510 0.011 0.000 1.076 35 N CA 1.054 54.115 53.050 0.019 0.000 0.908 35 N CB 0.104 38.602 38.487 0.019 0.000 0.967 35 N HN 0.269 nan 8.380 nan 0.000 0.449 36 G N -0.372 108.431 108.800 0.004 0.000 2.441 36 G HA2 -0.090 3.870 3.960 0.000 0.000 0.212 36 G HA3 -0.090 3.870 3.960 0.000 0.000 0.212 36 G C 1.463 176.368 174.900 0.008 0.000 1.164 36 G CA 0.734 45.834 45.100 0.001 0.000 0.811 36 G HN 0.270 nan 8.290 nan 0.000 0.535 37 V N -1.070 118.851 119.914 0.012 0.000 2.626 37 V HA -0.028 4.092 4.120 0.000 0.000 0.252 37 V C 2.431 178.538 176.094 0.021 0.000 1.067 37 V CA 2.213 64.526 62.300 0.022 0.000 1.081 37 V CB -0.445 31.400 31.823 0.035 0.000 0.686 37 V HN 0.170 nan 8.190 nan 0.000 0.468 38 S N -0.039 115.673 115.700 0.020 0.000 2.481 38 S HA 0.024 4.494 4.470 0.000 0.000 0.231 38 S C 1.958 176.566 174.600 0.015 0.000 0.996 38 S CA 1.419 59.630 58.200 0.019 0.000 0.942 38 S CB -0.286 62.927 63.200 0.020 0.000 0.768 38 S HN 0.744 nan 8.310 nan 0.000 0.520 39 R N 0.877 121.385 120.500 0.013 0.000 2.279 39 R HA 0.216 4.556 4.340 0.000 0.000 0.195 39 R C -0.268 176.038 176.300 0.009 0.000 0.905 39 R CA 0.412 56.518 56.100 0.010 0.000 1.044 39 R CB 0.352 30.657 30.300 0.009 0.000 1.056 39 R HN 0.226 nan 8.270 nan 0.000 0.535 40 N N 0.266 118.972 118.700 0.010 0.000 2.839 40 N HA 0.146 4.886 4.740 0.000 0.000 0.230 40 N C -2.349 173.169 175.510 0.012 0.000 1.388 40 N CA -1.171 51.885 53.050 0.010 0.000 0.747 40 N CB 1.805 40.297 38.487 0.008 0.000 1.411 40 N HN -0.109 nan 8.380 nan 0.000 0.556 41 P HA -0.090 nan 4.420 nan 0.000 0.230 41 P C 1.153 178.460 177.300 0.012 0.000 1.158 41 P CA 0.561 63.670 63.100 0.016 0.000 0.769 41 P CB 0.508 32.216 31.700 0.014 0.000 0.807 42 S N -0.269 115.437 115.700 0.009 0.000 2.370 42 S HA -0.074 4.396 4.470 0.000 0.000 0.226 42 S C 1.132 175.736 174.600 0.008 0.000 1.033 42 S CA 0.682 58.886 58.200 0.006 0.000 1.011 42 S CB -0.522 62.681 63.200 0.005 0.000 0.852 42 S HN -0.077 nan 8.310 nan 0.000 0.457 43 I N 2.552 123.129 120.570 0.011 0.000 2.287 43 I HA 0.337 4.507 4.170 0.000 0.000 0.290 43 I C 0.700 176.832 176.117 0.025 0.000 1.069 43 I CA 0.191 61.499 61.300 0.014 0.000 1.237 43 I CB 0.949 38.957 38.000 0.013 0.000 1.418 43 I HN 0.366 nan 8.210 nan 0.000 0.481 44 K N 3.679 124.095 120.400 0.027 0.000 2.410 44 K HA 0.108 4.428 4.320 0.000 0.000 0.204 44 K C 0.528 177.164 176.600 0.059 0.000 1.268 44 K CA -0.067 56.249 56.287 0.049 0.000 0.896 44 K CB 0.651 33.165 32.500 0.024 0.000 1.401 44 K HN 0.326 nan 8.250 nan 0.000 0.479 45 D N 1.182 121.588 120.400 0.011 0.000 2.332 45 D HA 0.002 4.642 4.640 0.000 0.000 0.244 45 D C 0.326 176.644 176.300 0.029 0.000 1.136 45 D CA 0.644 54.643 54.000 -0.002 0.000 0.884 45 D CB 0.873 41.652 40.800 -0.035 0.000 0.906 45 D HN 0.273 nan 8.370 nan 0.000 0.520 46 T N -1.314 113.268 114.554 0.045 0.000 3.028 46 T HA 0.048 4.398 4.350 0.000 0.000 0.250 46 T C 2.048 176.775 174.700 0.045 0.000 0.979 46 T CA -0.054 62.069 62.100 0.037 0.000 1.004 46 T CB 0.708 69.589 68.868 0.022 0.000 1.120 46 T HN -0.039 nan 8.240 nan 0.000 0.482 47 V N 1.091 121.036 119.914 0.051 0.000 2.992 47 V HA 0.151 4.271 4.120 0.000 0.000 0.250 47 V C 1.859 177.965 176.094 0.020 0.000 1.090 47 V CA 0.741 63.054 62.300 0.022 0.000 1.101 47 V CB -0.580 31.243 31.823 0.001 0.000 0.743 47 V HN 0.352 nan 8.190 nan 0.000 0.468 48 F N 2.823 122.729 119.950 -0.073 0.000 2.102 48 F HA -0.045 4.482 4.527 0.000 0.000 0.298 48 F C 0.187 175.939 175.800 -0.081 0.000 1.105 48 F CA 1.755 59.697 58.000 -0.098 0.000 1.239 48 F CB -1.242 37.712 39.000 -0.078 0.000 0.991 48 F HN 0.217 nan 8.300 nan 0.000 0.474 49 P HA -0.224 nan 4.420 nan 0.000 0.216 49 P C 1.822 179.157 177.300 0.059 0.000 1.153 49 P CA 2.429 65.627 63.100 0.163 0.000 0.848 49 P CB -0.547 31.218 31.700 0.108 0.000 0.787 50 M N -1.375 118.241 119.600 0.027 0.000 2.229 50 M HA 0.068 4.548 4.480 0.000 0.000 0.264 50 M C 2.238 178.516 176.300 -0.037 0.000 1.063 50 M CA 2.090 57.391 55.300 0.001 0.000 1.114 50 M CB -1.236 31.364 32.600 -0.000 0.000 1.387 50 M HN -0.215 nan 8.290 nan 0.000 0.420 51 A N 1.819 124.574 122.820 -0.107 0.000 1.908 51 A HA -0.068 4.252 4.320 0.000 0.000 0.218 51 A C 2.169 179.661 177.584 -0.154 0.000 1.181 51 A CA 1.821 53.738 52.037 -0.201 0.000 0.627 51 A CB -1.034 17.711 19.000 -0.424 0.000 0.818 51 A HN 0.641 nan 8.150 nan 0.000 0.445 52 I N -0.338 120.152 120.570 -0.134 0.000 2.394 52 I HA -0.239 3.931 4.170 0.000 0.000 0.251 52 I C 2.229 178.410 176.117 0.106 0.000 1.136 52 I CA 0.894 62.187 61.300 -0.012 0.000 1.425 52 I CB -0.385 37.627 38.000 0.019 0.000 1.079 52 I HN 0.287 nan 8.210 nan 0.000 0.425 53 L N 0.583 121.841 121.223 0.058 0.000 2.083 53 L HA -0.130 4.210 4.340 0.000 0.000 0.209 53 L C 2.658 179.565 176.870 0.062 0.000 1.083 53 L CA 1.532 56.408 54.840 0.061 0.000 0.752 53 L CB -1.107 40.973 42.059 0.036 0.000 0.899 53 L HN 0.321 nan 8.230 nan 0.000 0.433 54 G N -0.624 108.209 108.800 0.055 0.000 2.471 54 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 54 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 54 G C 1.427 176.387 174.900 0.100 0.000 1.125 54 G CA 0.193 45.325 45.100 0.054 0.000 0.775 54 G HN 0.271 nan 8.290 nan 0.000 0.548 55 F N 2.525 122.469 119.950 -0.010 0.000 2.075 55 F HA 0.076 4.603 4.527 0.000 0.000 0.297 55 F C 2.693 178.501 175.800 0.012 0.000 1.113 55 F CA 1.323 59.332 58.000 0.015 0.000 1.218 55 F CB -0.478 38.536 39.000 0.024 0.000 0.984 55 F HN 0.193 nan 8.300 nan 0.000 0.472 56 A N 0.542 123.286 122.820 -0.127 0.000 2.019 56 A HA -0.101 4.219 4.320 0.000 0.000 0.219 56 A C 2.283 179.763 177.584 -0.173 0.000 1.164 56 A CA 1.702 53.605 52.037 -0.225 0.000 0.644 56 A CB -1.149 17.822 19.000 -0.050 0.000 0.805 56 A HN 0.537 nan 8.150 nan 0.000 0.449 57 L N -1.348 119.823 121.223 -0.087 0.000 2.109 57 L HA -0.063 4.277 4.340 0.000 0.000 0.207 57 L C 2.731 179.568 176.870 -0.056 0.000 1.086 57 L CA 1.466 56.280 54.840 -0.043 0.000 0.760 57 L CB -0.374 41.683 42.059 -0.004 0.000 0.910 57 L HN 0.439 nan 8.230 nan 0.000 0.437 58 S N -0.597 115.052 115.700 -0.085 0.000 2.501 58 S HA -0.110 4.360 4.470 0.000 0.000 0.220 58 S C 1.738 176.250 174.600 -0.147 0.000 0.997 58 S CA 0.505 58.664 58.200 -0.069 0.000 0.919 58 S CB 0.061 63.253 63.200 -0.014 0.000 0.778 58 S HN 0.326 nan 8.310 nan 0.000 0.523 59 E N 1.379 121.390 120.200 -0.315 0.000 2.347 59 E HA 0.185 4.535 4.350 0.000 0.000 0.196 59 E C 1.748 178.186 176.600 -0.269 0.000 1.008 59 E CA 0.894 57.058 56.400 -0.393 0.000 0.852 59 E CB -0.382 28.884 29.700 -0.723 0.000 0.783 59 E HN 0.506 nan 8.360 nan 0.000 0.505 60 A N 0.035 122.732 122.820 -0.205 0.000 1.865 60 A HA -0.242 4.078 4.320 0.000 0.000 0.217 60 A C 2.462 179.972 177.584 -0.123 0.000 1.191 60 A CA 2.627 54.530 52.037 -0.222 0.000 0.623 60 A CB -1.559 17.469 19.000 0.046 0.000 0.826 60 A HN 0.491 nan 8.150 nan 0.000 0.444 61 T N -2.814 111.775 114.554 0.059 0.000 2.897 61 T HA 0.038 4.388 4.350 0.000 0.000 0.271 61 T C 1.549 176.275 174.700 0.042 0.000 1.084 61 T CA 1.535 63.711 62.100 0.127 0.000 1.123 61 T CB -0.556 68.360 68.868 0.081 0.000 0.865 61 T HN 0.491 nan 8.240 nan 0.000 0.496 62 G N 0.059 108.832 108.800 -0.045 0.000 3.042 62 G HA2 0.379 4.339 3.960 0.000 0.000 0.212 62 G HA3 0.379 4.339 3.960 0.000 0.000 0.212 62 G C 1.239 176.094 174.900 -0.074 0.000 1.166 62 G CA -0.077 44.994 45.100 -0.049 0.000 0.767 62 G HN 0.519 nan 8.290 nan 0.000 0.546 63 L N -1.361 119.761 121.223 -0.168 0.000 2.433 63 L HA 0.299 4.639 4.340 0.000 0.000 0.200 63 L C 2.280 179.062 176.870 -0.146 0.000 1.059 63 L CA -0.004 54.708 54.840 -0.213 0.000 0.835 63 L CB -0.307 41.509 42.059 -0.404 0.000 1.076 63 L HN 0.016 nan 8.230 nan 0.000 0.481 64 F N 0.602 120.559 119.950 0.012 0.000 2.046 64 F HA -0.239 4.289 4.527 0.000 0.000 0.297 64 F C 2.665 178.473 175.800 0.014 0.000 1.123 64 F CA 1.302 59.311 58.000 0.015 0.000 1.199 64 F CB -1.337 37.664 39.000 0.002 0.000 0.972 64 F HN 0.113 nan 8.300 nan 0.000 0.474 65 C N -0.240 119.173 119.300 0.188 0.000 2.419 65 C HA -0.083 4.377 4.460 0.000 0.000 0.283 65 C C 2.741 177.748 174.990 0.028 0.000 1.373 65 C CA 0.169 59.239 59.018 0.086 0.000 1.781 65 C CB -1.407 26.367 27.740 0.057 0.000 1.886 65 C HN 0.461 nan 8.230 nan 0.000 0.520 66 L N 0.248 121.491 121.223 0.033 0.000 2.131 66 L HA 0.066 4.406 4.340 0.000 0.000 0.206 66 L C 2.300 179.194 176.870 0.041 0.000 1.087 66 L CA 1.777 56.615 54.840 -0.003 0.000 0.767 66 L CB -0.544 41.550 42.059 0.060 0.000 0.917 66 L HN 0.262 nan 8.230 nan 0.000 0.441 67 M N -1.985 117.712 119.600 0.162 0.000 2.319 67 M HA -0.115 4.365 4.480 0.000 0.000 0.265 67 M C 1.978 178.385 176.300 0.177 0.000 1.068 67 M CA 0.948 56.411 55.300 0.272 0.000 1.118 67 M CB -0.181 32.548 32.600 0.214 0.000 1.395 67 M HN 0.094 nan 8.290 nan 0.000 0.435 68 V N 0.281 120.248 119.914 0.088 0.000 2.490 68 V HA -0.236 3.884 4.120 0.000 0.000 0.250 68 V C 2.514 178.598 176.094 -0.016 0.000 1.061 68 V CA 2.108 64.434 62.300 0.043 0.000 1.064 68 V CB -1.032 30.807 31.823 0.028 0.000 0.670 68 V HN 0.605 nan 8.190 nan 0.000 0.461 69 S N 0.000 115.631 115.700 -0.115 0.000 2.387 69 S HA -0.120 4.350 4.470 0.000 0.000 0.226 69 S C 1.826 176.305 174.600 -0.202 0.000 1.026 69 S CA 1.182 59.249 58.200 -0.221 0.000 0.972 69 S CB -0.643 62.336 63.200 -0.369 0.000 0.814 69 S HN 0.453 nan 8.310 nan 0.000 0.477 70 F N 1.812 121.803 119.950 0.069 0.000 2.325 70 F HA 0.346 4.873 4.527 0.000 0.000 0.299 70 F C 1.760 177.608 175.800 0.079 0.000 1.090 70 F CA 0.172 58.249 58.000 0.127 0.000 1.392 70 F CB -0.514 38.592 39.000 0.177 0.000 1.053 70 F HN 0.163 nan 8.300 nan 0.000 0.521 71 L N -0.235 121.104 121.223 0.194 0.000 2.627 71 L HA 0.018 4.358 4.340 0.000 0.000 0.233 71 L C 1.055 177.943 176.870 0.029 0.000 1.144 71 L CA 0.436 55.342 54.840 0.110 0.000 0.892 71 L CB -0.333 41.779 42.059 0.088 0.000 1.039 71 L HN 0.235 nan 8.230 nan 0.000 0.442 72 L N -2.020 119.195 121.223 -0.013 0.000 3.128 72 L HA 0.163 4.503 4.340 0.000 0.000 0.277 72 L C 1.457 178.224 176.870 -0.173 0.000 1.171 72 L CA 0.019 54.803 54.840 -0.094 0.000 1.008 72 L CB 0.533 42.533 42.059 -0.098 0.000 1.442 72 L HN 0.169 nan 8.230 nan 0.000 0.584 73 L N -1.830 119.288 121.223 -0.175 0.000 2.586 73 L HA 0.230 4.570 4.340 0.000 0.000 0.204 73 L C 0.915 177.520 176.870 -0.442 0.000 1.053 73 L CA 0.466 55.076 54.840 -0.383 0.000 0.856 73 L CB 0.275 41.990 42.059 -0.574 0.000 1.192 73 L HN 0.050 nan 8.230 nan 0.000 0.484 74 F N -0.212 119.820 119.950 0.136 0.000 2.698 74 F HA 0.429 4.956 4.527 0.000 0.000 0.304 74 F C 1.164 177.011 175.800 0.078 0.000 1.108 74 F CA -0.158 57.909 58.000 0.112 0.000 1.263 74 F CB 0.356 39.439 39.000 0.138 0.000 1.013 74 F HN -0.063 nan 8.300 nan 0.000 0.532 75 G N -0.656 108.246 108.800 0.170 0.000 2.665 75 G HA2 0.513 4.473 3.960 0.000 0.000 0.204 75 G HA3 0.513 4.473 3.960 0.000 0.000 0.204 75 G C 0.146 175.077 174.900 0.051 0.000 1.883 75 G CA 0.328 45.498 45.100 0.116 0.000 0.734 75 G HN -0.080 nan 8.290 nan 0.000 0.811 76 V N 0.000 119.929 119.914 0.024 0.000 2.409 76 V HA 0.000 4.120 4.120 0.000 0.000 0.244 76 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 76 V CB 0.000 31.799 31.823 -0.039 0.000 1.184 76 V HN 0.000 nan 8.190 nan 0.000 0.556