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 2vs0_1_A DATA FIRST_RESID 4 DATA SEQUENCE IKXSPEEIRA KSQSYGQGSD QIRQILSDLT RAQGEIAANW EGQAFSRFEE DATA SEQUENCE QFQQLSPKVE KFAQLLEEIK QQLNSTADAV QE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.115 176.117 -0.003 0.000 1.063 4 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 4 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 8 P HA -0.095 nan 4.420 nan 0.000 0.216 8 P C 1.035 178.338 177.300 0.005 0.000 1.150 8 P CA 1.641 64.742 63.100 0.002 0.000 0.843 8 P CB 0.015 31.715 31.700 0.001 0.000 0.787 9 E N -0.579 119.625 120.200 0.007 0.000 2.072 9 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 9 E C 2.078 178.685 176.600 0.013 0.000 0.985 9 E CA 1.081 57.486 56.400 0.008 0.000 0.801 9 E CB -0.588 29.116 29.700 0.007 0.000 0.750 9 E HN 0.415 nan 8.360 nan 0.000 0.452 10 E N 0.326 120.534 120.200 0.013 0.000 2.107 10 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 10 E C 1.958 178.573 176.600 0.026 0.000 0.982 10 E CA 0.622 57.034 56.400 0.019 0.000 0.809 10 E CB -0.018 29.693 29.700 0.018 0.000 0.756 10 E HN 0.208 nan 8.360 nan 0.000 0.459 11 I N 0.839 121.420 120.570 0.019 0.000 2.208 11 I HA -0.319 3.850 4.170 -0.000 0.000 0.245 11 I C 2.603 178.734 176.117 0.024 0.000 1.097 11 I CA 1.307 62.618 61.300 0.018 0.000 1.363 11 I CB -0.265 37.736 38.000 0.003 0.000 1.051 11 I HN 0.084 nan 8.210 nan 0.000 0.413 12 R N 0.585 121.096 120.500 0.018 0.000 2.115 12 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 12 R C 2.441 178.760 176.300 0.032 0.000 1.111 12 R CA 1.267 57.379 56.100 0.020 0.000 0.976 12 R CB -0.403 29.904 30.300 0.013 0.000 0.870 12 R HN 0.380 nan 8.270 nan 0.000 0.445 13 A N 1.618 124.457 122.820 0.032 0.000 1.902 13 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 13 A C 1.822 179.439 177.584 0.056 0.000 1.181 13 A CA 1.229 53.287 52.037 0.035 0.000 0.623 13 A CB -0.128 18.888 19.000 0.026 0.000 0.818 13 A HN 0.039 nan 8.150 nan 0.000 0.443 14 K N 0.792 121.240 120.400 0.080 0.000 2.057 14 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 14 K C 2.410 179.151 176.600 0.235 0.000 1.049 14 K CA 1.675 58.054 56.287 0.153 0.000 0.931 14 K CB -1.005 31.604 32.500 0.182 0.000 0.714 14 K HN 0.678 nan 8.250 nan 0.000 0.440 15 S N 1.438 117.224 115.700 0.144 0.000 2.370 15 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 15 S C 1.984 176.658 174.600 0.124 0.000 1.033 15 S CA 0.886 59.160 58.200 0.122 0.000 1.011 15 S CB -0.188 63.034 63.200 0.036 0.000 0.852 15 S HN 0.192 nan 8.310 nan 0.000 0.457 16 Q N 1.272 121.120 119.800 0.079 0.000 2.124 16 Q HA -0.020 4.319 4.340 -0.000 0.000 0.202 16 Q C 2.609 178.637 176.000 0.047 0.000 0.977 16 Q CA 1.679 57.514 55.803 0.052 0.000 0.850 16 Q CB -0.718 28.038 28.738 0.031 0.000 0.901 16 Q HN 0.693 nan 8.270 nan 0.000 0.429 17 S N 0.159 115.884 115.700 0.042 0.000 2.368 17 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 17 S C 1.821 176.374 174.600 -0.080 0.000 1.030 17 S CA 1.076 59.253 58.200 -0.038 0.000 0.999 17 S CB -0.373 62.767 63.200 -0.100 0.000 0.844 17 S HN 0.391 nan 8.310 nan 0.000 0.459 18 Y N 1.706 121.990 120.300 -0.027 0.000 2.163 18 Y HA -0.004 4.545 4.550 -0.001 0.000 0.288 18 Y C 2.802 178.670 175.900 -0.053 0.000 1.136 18 Y CA 0.942 59.011 58.100 -0.052 0.000 1.147 18 Y CB -0.987 37.435 38.460 -0.063 0.000 0.987 18 Y HN 0.334 nan 8.280 nan 0.000 0.509 19 G N -0.665 108.207 108.800 0.119 0.000 2.418 19 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 19 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 19 G C 1.437 176.353 174.900 0.027 0.000 1.158 19 G CA 0.836 45.967 45.100 0.053 0.000 0.771 19 G HN 0.374 nan 8.290 nan 0.000 0.545 20 Q N -0.044 119.767 119.800 0.020 0.000 2.079 20 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 20 Q C 2.865 178.866 176.000 0.001 0.000 0.974 20 Q CA 0.990 56.798 55.803 0.008 0.000 0.840 20 Q CB -0.352 28.388 28.738 0.003 0.000 0.898 20 Q HN 0.455 nan 8.270 nan 0.000 0.430 21 G N 0.276 109.067 108.800 -0.015 0.000 2.418 21 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 21 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 21 G C 1.465 176.367 174.900 0.003 0.000 1.158 21 G CA 1.024 46.115 45.100 -0.016 0.000 0.771 21 G HN 0.351 nan 8.290 nan 0.000 0.545 22 S N 0.408 116.103 115.700 -0.008 0.000 2.356 22 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 22 S C 2.069 176.677 174.600 0.013 0.000 1.032 22 S CA 1.919 60.114 58.200 -0.008 0.000 1.005 22 S CB -0.394 62.797 63.200 -0.016 0.000 0.867 22 S HN 0.361 nan 8.310 nan 0.000 0.449 23 D N 0.668 121.076 120.400 0.014 0.000 2.117 23 D HA -0.056 4.584 4.640 -0.000 0.000 0.198 23 D C 2.319 178.634 176.300 0.025 0.000 0.982 23 D CA 0.909 54.920 54.000 0.018 0.000 0.828 23 D CB -0.373 40.436 40.800 0.016 0.000 0.967 23 D HN 0.428 nan 8.370 nan 0.000 0.464 24 Q N 0.222 120.038 119.800 0.025 0.000 2.079 24 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 24 Q C 2.602 178.627 176.000 0.042 0.000 0.974 24 Q CA 0.431 56.252 55.803 0.030 0.000 0.840 24 Q CB -0.157 28.596 28.738 0.025 0.000 0.898 24 Q HN 0.416 nan 8.270 nan 0.000 0.430 25 I N 0.342 120.943 120.570 0.052 0.000 2.226 25 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 25 I C 2.475 178.628 176.117 0.060 0.000 1.100 25 I CA 1.012 62.354 61.300 0.070 0.000 1.374 25 I CB -0.171 37.899 38.000 0.116 0.000 1.057 25 I HN 0.144 nan 8.210 nan 0.000 0.413 26 R N 0.108 120.638 120.500 0.051 0.000 2.081 26 R HA -0.236 4.103 4.340 -0.000 0.000 0.235 26 R C 2.305 178.634 176.300 0.049 0.000 1.131 26 R CA 1.480 57.608 56.100 0.047 0.000 0.960 26 R CB -0.309 30.013 30.300 0.036 0.000 0.856 26 R HN 0.282 nan 8.270 nan 0.000 0.436 27 Q N 1.019 120.845 119.800 0.044 0.000 2.079 27 Q HA -0.066 4.273 4.340 -0.000 0.000 0.200 27 Q C 1.834 177.867 176.000 0.055 0.000 0.974 27 Q CA 1.457 57.287 55.803 0.044 0.000 0.840 27 Q CB -0.087 28.672 28.738 0.036 0.000 0.898 27 Q HN 0.321 nan 8.270 nan 0.000 0.430 28 I N -0.190 120.414 120.570 0.057 0.000 2.226 28 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 28 I C 2.022 178.196 176.117 0.095 0.000 1.100 28 I CA 0.750 62.092 61.300 0.069 0.000 1.374 28 I CB -0.309 37.727 38.000 0.061 0.000 1.057 28 I HN 0.268 nan 8.210 nan 0.000 0.413 29 L N -0.002 121.273 121.223 0.087 0.000 2.056 29 L HA -0.186 4.153 4.340 -0.000 0.000 0.207 29 L C 2.638 179.595 176.870 0.146 0.000 1.078 29 L CA 1.854 56.761 54.840 0.112 0.000 0.749 29 L CB -0.624 41.472 42.059 0.063 0.000 0.901 29 L HN 0.174 nan 8.230 nan 0.000 0.433 30 S N -0.794 114.967 115.700 0.102 0.000 2.356 30 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 30 S C 1.715 176.369 174.600 0.091 0.000 1.032 30 S CA 1.645 59.900 58.200 0.091 0.000 1.005 30 S CB -0.408 62.830 63.200 0.063 0.000 0.867 30 S HN 0.588 nan 8.310 nan 0.000 0.449 31 D N 1.170 121.620 120.400 0.084 0.000 2.117 31 D HA -0.023 4.616 4.640 -0.000 0.000 0.197 31 D C 1.899 178.250 176.300 0.085 0.000 0.987 31 D CA 1.029 55.072 54.000 0.070 0.000 0.829 31 D CB -0.384 40.453 40.800 0.061 0.000 0.961 31 D HN 0.404 nan 8.370 nan 0.000 0.460 32 L N 0.375 121.682 121.223 0.141 0.000 2.313 32 L HA -0.038 4.302 4.340 -0.000 0.000 0.214 32 L C 2.306 179.243 176.870 0.112 0.000 1.119 32 L CA 0.717 55.658 54.840 0.169 0.000 0.809 32 L CB -0.384 41.861 42.059 0.311 0.000 0.933 32 L HN -0.018 nan 8.230 nan 0.000 0.449 33 T N -0.519 114.156 114.554 0.202 0.000 2.746 33 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 33 T C 2.023 176.726 174.700 0.006 0.000 1.039 33 T CA 1.287 63.457 62.100 0.116 0.000 1.142 33 T CB -0.142 68.854 68.868 0.214 0.000 0.866 33 T HN 0.259 nan 8.240 nan 0.000 0.444 34 R N 0.914 121.433 120.500 0.032 0.000 2.083 34 R HA -0.063 4.277 4.340 -0.000 0.000 0.237 34 R C 2.595 178.886 176.300 -0.014 0.000 1.137 34 R CA 1.517 57.624 56.100 0.011 0.000 0.951 34 R CB -0.476 29.837 30.300 0.022 0.000 0.851 34 R HN 0.363 nan 8.270 nan 0.000 0.434 35 A N 0.661 123.471 122.820 -0.018 0.000 1.902 35 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 35 A C 2.073 179.621 177.584 -0.060 0.000 1.181 35 A CA 1.261 53.279 52.037 -0.032 0.000 0.623 35 A CB -0.481 18.511 19.000 -0.014 0.000 0.818 35 A HN 0.395 nan 8.150 nan 0.000 0.443 36 Q N -0.571 119.150 119.800 -0.132 0.000 2.112 36 Q HA -0.179 4.160 4.340 -0.000 0.000 0.206 36 Q C 2.227 178.197 176.000 -0.050 0.000 0.987 36 Q CA 1.763 57.478 55.803 -0.146 0.000 0.858 36 Q CB -0.912 27.544 28.738 -0.469 0.000 0.905 36 Q HN 0.678 nan 8.270 nan 0.000 0.420 37 G N 0.846 109.615 108.800 -0.052 0.000 2.418 37 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.217 37 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.217 37 G C 1.298 176.197 174.900 -0.003 0.000 1.158 37 G CA 0.740 45.832 45.100 -0.013 0.000 0.771 37 G HN 0.390 nan 8.290 nan 0.000 0.545 38 E N -0.038 120.153 120.200 -0.015 0.000 2.072 38 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 38 E C 2.515 179.102 176.600 -0.021 0.000 0.985 38 E CA 0.537 56.926 56.400 -0.018 0.000 0.801 38 E CB -0.110 29.574 29.700 -0.027 0.000 0.750 38 E HN 0.479 nan 8.360 nan 0.000 0.452 39 I N 1.165 121.712 120.570 -0.039 0.000 2.202 39 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 39 I C 2.575 178.710 176.117 0.029 0.000 1.091 39 I CA 0.958 62.217 61.300 -0.067 0.000 1.368 39 I CB -0.305 37.564 38.000 -0.218 0.000 1.058 39 I HN 0.069 nan 8.210 nan 0.000 0.410 40 A N 0.701 123.560 122.820 0.065 0.000 1.933 40 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 40 A C 2.486 180.128 177.584 0.097 0.000 1.175 40 A CA 1.863 53.974 52.037 0.122 0.000 0.628 40 A CB -0.772 18.296 19.000 0.114 0.000 0.814 40 A HN 0.444 nan 8.150 nan 0.000 0.444 41 A N -0.468 122.389 122.820 0.061 0.000 2.014 41 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 41 A C 1.758 179.376 177.584 0.056 0.000 1.163 41 A CA 1.365 53.432 52.037 0.049 0.000 0.652 41 A CB -0.324 18.693 19.000 0.028 0.000 0.808 41 A HN 0.554 nan 8.150 nan 0.000 0.449 42 N N -2.262 116.473 118.700 0.059 0.000 2.236 42 N HA 0.012 4.751 4.740 -0.000 0.000 0.196 42 N C -0.667 174.901 175.510 0.097 0.000 1.114 42 N CA 0.063 53.138 53.050 0.042 0.000 0.859 42 N CB 0.375 38.853 38.487 -0.016 0.000 0.982 42 N HN 0.595 nan 8.380 nan 0.000 0.493 43 W N 4.223 125.483 121.300 -0.067 0.000 2.299 43 W HA 0.224 4.884 4.660 -0.001 0.000 0.319 43 W C -0.092 176.423 176.519 -0.006 0.000 1.008 43 W CA -1.320 55.992 57.345 -0.055 0.000 1.384 43 W CB -0.002 29.392 29.460 -0.109 0.000 1.220 43 W HN 0.021 nan 8.180 nan 0.000 0.402 44 E N 3.845 124.238 120.200 0.322 0.000 2.374 44 E HA 0.564 4.913 4.350 -0.000 0.000 0.260 44 E C 0.909 177.588 176.600 0.131 0.000 1.101 44 E CA 0.250 56.752 56.400 0.171 0.000 0.907 44 E CB 1.033 30.806 29.700 0.121 0.000 1.014 44 E HN 0.539 nan 8.360 nan 0.000 0.427 45 G N 1.508 110.340 108.800 0.053 0.000 2.512 45 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.240 45 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.240 45 G C 0.223 175.089 174.900 -0.057 0.000 1.246 45 G CA 0.313 45.421 45.100 0.013 0.000 0.919 45 G HN 0.616 nan 8.290 nan 0.000 0.577 46 Q N -0.179 119.574 119.800 -0.078 0.000 2.214 46 Q HA 0.522 4.861 4.340 -0.000 0.000 0.229 46 Q C 2.681 178.582 176.000 -0.166 0.000 0.835 46 Q CA 0.868 56.607 55.803 -0.106 0.000 0.953 46 Q CB 0.662 29.364 28.738 -0.059 0.000 1.131 46 Q HN 0.973 nan 8.270 nan 0.000 0.501 47 A N 0.598 123.278 122.820 -0.235 0.000 1.917 47 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 47 A C 1.530 178.973 177.584 -0.234 0.000 1.182 47 A CA 1.278 53.183 52.037 -0.220 0.000 0.633 47 A CB -0.526 18.389 19.000 -0.141 0.000 0.819 47 A HN 0.496 nan 8.150 nan 0.000 0.448 48 F N 0.555 120.073 119.950 -0.720 0.000 2.727 48 F HA 0.034 4.560 4.527 -0.000 0.000 0.302 48 F C 2.320 178.067 175.800 -0.088 0.000 1.097 48 F CA 0.676 58.445 58.000 -0.385 0.000 1.330 48 F CB 0.214 38.755 39.000 -0.765 0.000 1.084 48 F HN 0.348 nan 8.300 nan 0.000 0.578 49 S N 1.029 116.641 115.700 -0.146 0.000 2.382 49 S HA -0.275 4.195 4.470 -0.000 0.000 0.228 49 S C 2.150 176.624 174.600 -0.211 0.000 1.027 49 S CA 1.164 59.275 58.200 -0.149 0.000 0.991 49 S CB -0.645 62.486 63.200 -0.115 0.000 0.823 49 S HN 0.653 nan 8.310 nan 0.000 0.469 50 R N 0.382 120.698 120.500 -0.306 0.000 2.115 50 R HA 0.034 4.374 4.340 -0.000 0.000 0.230 50 R C 1.713 177.743 176.300 -0.450 0.000 1.111 50 R CA 1.405 57.268 56.100 -0.395 0.000 0.976 50 R CB -0.864 29.133 30.300 -0.505 0.000 0.870 50 R HN 0.488 nan 8.270 nan 0.000 0.445 51 F N 1.850 121.565 119.950 -0.392 0.000 2.187 51 F HA 0.048 4.575 4.527 -0.000 0.000 0.295 51 F C 2.314 177.893 175.800 -0.369 0.000 1.091 51 F CA 1.135 58.863 58.000 -0.453 0.000 1.308 51 F CB -0.139 38.348 39.000 -0.856 0.000 1.030 51 F HN 0.012 nan 8.300 nan 0.000 0.487 52 E N 0.525 120.563 120.200 -0.269 0.000 2.058 52 E HA -0.224 4.125 4.350 -0.000 0.000 0.194 52 E C 2.004 178.602 176.600 -0.004 0.000 0.997 52 E CA 1.605 57.940 56.400 -0.109 0.000 0.801 52 E CB -0.283 29.370 29.700 -0.079 0.000 0.746 52 E HN 0.497 nan 8.360 nan 0.000 0.450 53 E N 0.851 121.017 120.200 -0.056 0.000 2.049 53 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 53 E C 2.248 178.846 176.600 -0.003 0.000 1.007 53 E CA 1.368 57.748 56.400 -0.034 0.000 0.809 53 E CB -0.100 29.554 29.700 -0.077 0.000 0.749 53 E HN 0.303 nan 8.360 nan 0.000 0.450 54 Q N -0.244 119.543 119.800 -0.021 0.000 2.084 54 Q HA -0.167 4.172 4.340 -0.000 0.000 0.202 54 Q C 2.048 178.078 176.000 0.050 0.000 0.978 54 Q CA 1.157 56.957 55.803 -0.006 0.000 0.844 54 Q CB -0.217 28.505 28.738 -0.027 0.000 0.898 54 Q HN 0.232 nan 8.270 nan 0.000 0.426 55 F N 1.831 121.760 119.950 -0.035 0.000 2.095 55 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 55 F C 2.321 178.119 175.800 -0.003 0.000 1.104 55 F CA 1.492 59.488 58.000 -0.007 0.000 1.232 55 F CB 0.030 39.034 39.000 0.006 0.000 0.987 55 F HN 0.028 nan 8.300 nan 0.000 0.475 56 Q N -0.158 119.799 119.800 0.261 0.000 2.124 56 Q HA -0.189 4.150 4.340 -0.000 0.000 0.202 56 Q C 2.157 178.187 176.000 0.051 0.000 0.977 56 Q CA 1.158 57.058 55.803 0.163 0.000 0.850 56 Q CB -0.551 28.256 28.738 0.115 0.000 0.901 56 Q HN 0.503 nan 8.270 nan 0.000 0.429 57 Q N 0.111 119.922 119.800 0.017 0.000 2.123 57 Q HA 0.031 4.371 4.340 -0.000 0.000 0.199 57 Q C 2.237 178.211 176.000 -0.044 0.000 0.966 57 Q CA 0.795 56.590 55.803 -0.014 0.000 0.845 57 Q CB 0.020 28.745 28.738 -0.022 0.000 0.907 57 Q HN 0.384 nan 8.270 nan 0.000 0.439 58 L N -0.234 120.939 121.223 -0.084 0.000 2.249 58 L HA -0.012 4.327 4.340 -0.000 0.000 0.207 58 L C 2.324 179.097 176.870 -0.162 0.000 1.090 58 L CA 0.245 55.008 54.840 -0.127 0.000 0.802 58 L CB -0.233 41.730 42.059 -0.161 0.000 0.947 58 L HN 0.038 nan 8.230 nan 0.000 0.453 59 S N 0.720 116.291 115.700 -0.215 0.000 2.372 59 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 59 S C -0.525 174.031 174.600 -0.075 0.000 1.044 59 S CA 1.901 59.982 58.200 -0.198 0.000 1.050 59 S CB -1.185 61.941 63.200 -0.124 0.000 0.901 59 S HN 0.310 nan 8.310 nan 0.000 0.447 60 P HA -0.053 nan 4.420 nan 0.000 0.218 60 P C 1.184 178.484 177.300 0.001 0.000 1.149 60 P CA 1.025 64.122 63.100 -0.005 0.000 0.817 60 P CB -0.016 31.686 31.700 0.003 0.000 0.785 61 K N -0.428 119.962 120.400 -0.017 0.000 2.097 61 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 61 K C 2.030 178.645 176.600 0.026 0.000 1.050 61 K CA 0.920 57.206 56.287 -0.001 0.000 0.938 61 K CB -1.303 31.177 32.500 -0.032 0.000 0.718 61 K HN 0.105 nan 8.250 nan 0.000 0.442 62 V N 1.867 121.774 119.914 -0.013 0.000 2.427 62 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 62 V C 2.409 178.561 176.094 0.096 0.000 1.051 62 V CA 1.500 63.817 62.300 0.027 0.000 1.048 62 V CB -0.308 31.482 31.823 -0.055 0.000 0.666 62 V HN 0.274 nan 8.190 nan 0.000 0.456 63 E N 0.202 120.433 120.200 0.051 0.000 2.110 63 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 63 E C 2.313 178.953 176.600 0.067 0.000 0.988 63 E CA 0.930 57.363 56.400 0.055 0.000 0.804 63 E CB -0.102 29.620 29.700 0.036 0.000 0.745 63 E HN 0.463 nan 8.360 nan 0.000 0.458 64 K N -0.313 120.133 120.400 0.076 0.000 2.097 64 K HA -0.112 4.207 4.320 -0.000 0.000 0.205 64 K C 2.130 178.801 176.600 0.117 0.000 1.050 64 K CA 0.543 56.877 56.287 0.078 0.000 0.938 64 K CB -0.405 32.137 32.500 0.070 0.000 0.718 64 K HN 0.154 nan 8.250 nan 0.000 0.442 65 F N 1.527 121.477 119.950 0.001 0.000 2.113 65 F HA -0.186 4.342 4.527 0.000 0.000 0.297 65 F C 2.207 178.019 175.800 0.021 0.000 1.103 65 F CA 1.361 59.367 58.000 0.010 0.000 1.248 65 F CB -0.116 38.885 39.000 0.001 0.000 0.999 65 F HN -0.012 nan 8.300 nan 0.000 0.475 66 A N -0.205 122.656 122.820 0.068 0.000 1.940 66 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 66 A C 2.023 179.566 177.584 -0.068 0.000 1.176 66 A CA 1.945 53.963 52.037 -0.033 0.000 0.631 66 A CB -0.942 18.081 19.000 0.039 0.000 0.814 66 A HN 0.535 nan 8.150 nan 0.000 0.446 67 Q N -0.576 119.204 119.800 -0.033 0.000 2.079 67 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 67 Q C 1.862 177.824 176.000 -0.063 0.000 0.974 67 Q CA 1.663 57.447 55.803 -0.033 0.000 0.840 67 Q CB -0.561 28.172 28.738 -0.008 0.000 0.898 67 Q HN 0.539 nan 8.270 nan 0.000 0.430 68 L N -0.242 120.927 121.223 -0.090 0.000 2.012 68 L HA -0.144 4.195 4.340 -0.000 0.000 0.210 68 L C 1.958 178.737 176.870 -0.151 0.000 1.073 68 L CA 1.776 56.547 54.840 -0.116 0.000 0.748 68 L CB -0.616 41.371 42.059 -0.120 0.000 0.891 68 L HN 0.368 nan 8.230 nan 0.000 0.431 69 L N -0.727 120.362 121.223 -0.222 0.000 2.083 69 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 69 L C 2.585 179.430 176.870 -0.042 0.000 1.083 69 L CA 1.490 56.265 54.840 -0.108 0.000 0.752 69 L CB -0.683 41.277 42.059 -0.164 0.000 0.899 69 L HN 0.347 nan 8.230 nan 0.000 0.433 70 E N 0.654 120.820 120.200 -0.057 0.000 2.106 70 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 70 E C 2.006 178.574 176.600 -0.054 0.000 0.984 70 E CA 1.273 57.651 56.400 -0.036 0.000 0.806 70 E CB 0.065 29.749 29.700 -0.027 0.000 0.750 70 E HN 0.417 nan 8.360 nan 0.000 0.458 71 E N -0.239 119.920 120.200 -0.069 0.000 2.072 71 E HA -0.136 4.213 4.350 -0.000 0.000 0.191 71 E C 2.180 178.711 176.600 -0.116 0.000 0.985 71 E CA 1.129 57.483 56.400 -0.076 0.000 0.801 71 E CB -0.130 29.530 29.700 -0.067 0.000 0.750 71 E HN 0.365 nan 8.360 nan 0.000 0.452 72 I N 1.469 121.936 120.570 -0.171 0.000 2.226 72 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 72 I C 2.632 178.573 176.117 -0.294 0.000 1.100 72 I CA 1.027 62.143 61.300 -0.307 0.000 1.374 72 I CB -0.253 37.405 38.000 -0.569 0.000 1.057 72 I HN 0.042 nan 8.210 nan 0.000 0.413 73 K N 1.145 121.437 120.400 -0.181 0.000 2.044 73 K HA -0.313 4.007 4.320 -0.000 0.000 0.210 73 K C 2.215 178.769 176.600 -0.077 0.000 1.049 73 K CA 2.046 58.282 56.287 -0.084 0.000 0.927 73 K CB -0.217 32.280 32.500 -0.005 0.000 0.713 73 K HN 0.311 nan 8.250 nan 0.000 0.443 74 Q N 0.138 119.897 119.800 -0.070 0.000 2.084 74 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 74 Q C 2.239 178.201 176.000 -0.063 0.000 0.978 74 Q CA 1.888 57.659 55.803 -0.053 0.000 0.844 74 Q CB -0.049 28.662 28.738 -0.045 0.000 0.898 74 Q HN 0.316 nan 8.270 nan 0.000 0.426 75 Q N 0.403 120.151 119.800 -0.086 0.000 2.084 75 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 75 Q C 1.899 177.849 176.000 -0.083 0.000 0.978 75 Q CA 1.569 57.322 55.803 -0.084 0.000 0.844 75 Q CB -0.276 28.399 28.738 -0.104 0.000 0.898 75 Q HN 0.513 nan 8.270 nan 0.000 0.426 76 L N -0.094 121.064 121.223 -0.108 0.000 2.093 76 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 76 L C 2.045 178.886 176.870 -0.048 0.000 1.085 76 L CA 1.394 56.182 54.840 -0.086 0.000 0.755 76 L CB -0.505 41.489 42.059 -0.107 0.000 0.904 76 L HN 0.354 nan 8.230 nan 0.000 0.435 77 N N -0.720 117.955 118.700 -0.042 0.000 2.069 77 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 77 N C 1.952 177.447 175.510 -0.024 0.000 1.031 77 N CA 1.416 54.451 53.050 -0.025 0.000 0.852 77 N CB -0.022 38.453 38.487 -0.021 0.000 1.018 77 N HN 0.171 nan 8.380 nan 0.000 0.423 78 S N -0.018 115.664 115.700 -0.030 0.000 2.356 78 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 78 S C 2.027 176.613 174.600 -0.024 0.000 1.032 78 S CA 1.295 59.480 58.200 -0.025 0.000 1.005 78 S CB -0.384 62.798 63.200 -0.029 0.000 0.867 78 S HN 0.390 nan 8.310 nan 0.000 0.449 79 T N 2.255 116.791 114.554 -0.029 0.000 2.777 79 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 79 T C 2.146 176.835 174.700 -0.018 0.000 1.040 79 T CA 1.108 63.192 62.100 -0.026 0.000 1.141 79 T CB -0.476 68.372 68.868 -0.033 0.000 0.868 79 T HN 0.443 nan 8.240 nan 0.000 0.444 80 A N 2.007 124.816 122.820 -0.017 0.000 1.908 80 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 80 A C 2.109 179.688 177.584 -0.009 0.000 1.181 80 A CA 1.840 53.871 52.037 -0.010 0.000 0.627 80 A CB -0.696 18.300 19.000 -0.008 0.000 0.818 80 A HN 0.332 nan 8.150 nan 0.000 0.445 81 D N -0.043 120.351 120.400 -0.010 0.000 2.097 81 D HA -0.063 4.577 4.640 -0.000 0.000 0.195 81 D C 2.259 178.554 176.300 -0.008 0.000 0.989 81 D CA 1.677 55.672 54.000 -0.008 0.000 0.827 81 D CB -0.432 40.363 40.800 -0.010 0.000 0.966 81 D HN 0.422 nan 8.370 nan 0.000 0.456 82 A N 0.383 123.197 122.820 -0.010 0.000 1.898 82 A HA -0.100 4.219 4.320 -0.000 0.000 0.216 82 A C 2.530 180.109 177.584 -0.008 0.000 1.181 82 A CA 1.088 53.119 52.037 -0.009 0.000 0.620 82 A CB -0.731 18.262 19.000 -0.011 0.000 0.819 82 A HN 0.133 nan 8.150 nan 0.000 0.442 83 V N 0.078 119.988 119.914 -0.008 0.000 2.287 83 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 83 V C 2.743 178.835 176.094 -0.004 0.000 1.053 83 V CA 2.410 64.707 62.300 -0.006 0.000 1.027 83 V CB -0.772 31.048 31.823 -0.005 0.000 0.646 83 V HN 0.752 nan 8.190 nan 0.000 0.447 84 Q N -0.128 119.669 119.800 -0.004 0.000 2.046 84 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 84 Q C 1.155 177.154 176.000 -0.003 0.000 0.975 84 Q CA 1.147 56.949 55.803 -0.003 0.000 0.836 84 Q CB 0.125 28.862 28.738 -0.002 0.000 0.896 84 Q HN 0.742 nan 8.270 nan 0.000 0.428 85 E N 0.000 120.198 120.200 -0.004 0.000 2.725 85 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 85 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 85 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 85 E HN 0.000 nan 8.360 nan 0.000 0.440