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 2j57_1_B DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.254 176.300 -0.077 0.000 2.045 1 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 1 D CB 0.000 40.752 40.800 -0.079 0.000 0.688 2 K N -0.712 119.605 120.400 -0.138 0.000 2.440 2 K HA 0.662 4.983 4.320 0.001 0.000 0.207 2 K C -0.310 176.110 176.600 -0.301 0.000 1.112 2 K CA 0.312 56.490 56.287 -0.183 0.000 1.036 2 K CB 1.898 34.259 32.500 -0.231 0.000 0.935 2 K HN 0.475 nan 8.250 nan 0.000 0.564 3 A N 0.824 123.427 122.820 -0.362 0.000 2.566 3 A HA 0.606 4.926 4.320 0.001 0.000 0.292 3 A C -0.552 176.830 177.584 -0.337 0.000 1.112 3 A CA -0.668 51.075 52.037 -0.491 0.000 0.707 3 A CB 1.251 19.727 19.000 -0.873 0.000 1.302 3 A HN 0.068 nan 8.150 nan 0.000 0.409 4 T N -1.413 112.952 114.554 -0.314 0.000 2.942 4 T HA 0.765 5.115 4.350 0.001 0.000 0.289 4 T C -0.502 174.046 174.700 -0.253 0.000 1.044 4 T CA -0.512 61.452 62.100 -0.226 0.000 1.023 4 T CB 0.999 69.775 68.868 -0.155 0.000 1.123 4 T HN 0.495 nan 8.240 nan 0.000 0.512 5 I N 2.518 122.979 120.570 -0.183 0.000 2.390 5 I HA 0.298 4.469 4.170 0.001 0.000 0.283 5 I C -1.637 174.396 176.117 -0.139 0.000 1.016 5 I CA -2.344 58.850 61.300 -0.178 0.000 1.151 5 I CB 1.863 39.813 38.000 -0.083 0.000 1.293 5 I HN 0.533 nan 8.210 nan 0.000 0.458 6 P HA -0.106 nan 4.420 nan 0.000 0.215 6 P C 0.379 177.626 177.300 -0.088 0.000 1.153 6 P CA 0.966 63.991 63.100 -0.125 0.000 0.853 6 P CB 0.262 31.878 31.700 -0.139 0.000 0.788 7 S N -1.371 114.304 115.700 -0.040 0.000 2.647 7 S HA 0.294 4.765 4.470 0.001 0.000 0.300 7 S C 0.849 175.561 174.600 0.187 0.000 1.129 7 S CA -0.622 57.616 58.200 0.063 0.000 1.029 7 S CB 1.532 64.798 63.200 0.110 0.000 1.007 7 S HN -0.084 nan 8.310 nan 0.000 0.484 8 E N 4.091 124.377 120.200 0.145 0.000 2.048 8 E HA -0.085 4.265 4.350 0.001 0.000 0.202 8 E C 0.451 177.196 176.600 0.242 0.000 1.021 8 E CA 1.765 58.267 56.400 0.169 0.000 0.825 8 E CB -0.104 29.645 29.700 0.083 0.000 0.756 8 E HN 0.581 nan 8.360 nan 0.000 0.454 9 S N 0.813 116.639 115.700 0.210 0.000 2.672 9 S HA 0.410 4.880 4.470 0.001 0.000 0.276 9 S C -2.453 172.319 174.600 0.287 0.000 1.207 9 S CA -1.431 56.876 58.200 0.178 0.000 1.002 9 S CB 1.286 64.558 63.200 0.121 0.000 0.998 9 S HN 0.117 nan 8.310 nan 0.000 0.542 10 P HA 0.332 nan 4.420 nan 0.000 0.271 10 P C -0.846 176.567 177.300 0.188 0.000 1.244 10 P CA -0.135 63.012 63.100 0.078 0.000 0.793 10 P CB 0.242 31.921 31.700 -0.036 0.000 0.984 11 F N -3.064 116.951 119.950 0.108 0.000 2.745 11 F HA 0.778 5.306 4.527 0.001 0.000 0.316 11 F C -1.096 174.747 175.800 0.072 0.000 1.155 11 F CA -1.972 56.073 58.000 0.076 0.000 0.937 11 F CB 0.451 39.491 39.000 0.067 0.000 1.361 11 F HN 0.267 nan 8.300 nan 0.000 0.472 12 A N 0.957 123.970 122.820 0.321 0.000 2.409 12 A HA 0.582 4.902 4.320 0.001 0.000 0.267 12 A C 1.311 179.021 177.584 0.210 0.000 1.127 12 A CA 0.000 52.145 52.037 0.181 0.000 0.795 12 A CB 0.089 19.176 19.000 0.146 0.000 1.061 12 A HN 1.689 nan 8.150 nan 0.000 0.502 13 A N 3.131 126.015 122.820 0.106 0.000 1.944 13 A HA -0.146 4.174 4.320 0.001 0.000 0.222 13 A C 2.307 179.973 177.584 0.136 0.000 1.237 13 A CA 2.873 54.976 52.037 0.111 0.000 0.668 13 A CB -1.069 17.974 19.000 0.072 0.000 0.830 13 A HN 1.929 nan 8.150 nan 0.000 0.471 14 A N -1.391 121.497 122.820 0.113 0.000 2.178 14 A HA -0.042 4.278 4.320 0.001 0.000 0.218 14 A C 1.801 179.444 177.584 0.098 0.000 1.157 14 A CA 1.910 54.000 52.037 0.089 0.000 0.689 14 A CB -0.414 18.627 19.000 0.068 0.000 0.787 14 A HN 0.585 nan 8.150 nan 0.000 0.465 15 E N -0.299 119.991 120.200 0.149 0.000 2.208 15 E HA -0.015 4.336 4.350 0.001 0.000 0.193 15 E C 0.312 176.973 176.600 0.100 0.000 0.988 15 E CA 0.325 56.799 56.400 0.123 0.000 0.828 15 E CB -0.192 29.618 29.700 0.183 0.000 0.763 15 E HN 0.294 nan 8.360 nan 0.000 0.478 16 V N 2.207 122.217 119.914 0.160 0.000 2.450 16 V HA 0.137 4.257 4.120 0.001 0.000 0.281 16 V C 0.668 176.800 176.094 0.063 0.000 1.019 16 V CA -0.032 62.345 62.300 0.129 0.000 1.062 16 V CB -0.115 31.800 31.823 0.154 0.000 0.979 16 V HN 0.285 nan 8.190 nan 0.000 0.477 17 A N 3.834 126.674 122.820 0.033 0.000 2.577 17 A HA -0.017 4.304 4.320 0.001 0.000 0.233 17 A C 1.372 178.968 177.584 0.020 0.000 1.076 17 A CA 0.255 52.302 52.037 0.016 0.000 0.767 17 A CB -0.096 18.904 19.000 0.001 0.000 1.017 17 A HN 0.908 nan 8.150 nan 0.000 0.511 18 D N 1.235 121.644 120.400 0.014 0.000 2.104 18 D HA -0.080 4.561 4.640 0.001 0.000 0.194 18 D C 2.028 178.334 176.300 0.011 0.000 0.994 18 D CA 2.213 56.221 54.000 0.014 0.000 0.830 18 D CB -0.270 40.536 40.800 0.011 0.000 0.959 18 D HN 0.655 nan 8.370 nan 0.000 0.452 19 G N -0.337 108.466 108.800 0.006 0.000 2.650 19 G HA2 0.155 4.115 3.960 0.001 0.000 0.214 19 G HA3 0.155 4.115 3.960 0.001 0.000 0.214 19 G C 0.548 175.448 174.900 0.000 0.000 1.136 19 G CA 0.458 45.560 45.100 0.002 0.000 0.789 19 G HN 0.459 nan 8.290 nan 0.000 0.536 20 A N 0.374 123.195 122.820 0.003 0.000 2.616 20 A HA 0.184 4.504 4.320 0.001 0.000 0.234 20 A C 0.467 178.043 177.584 -0.013 0.000 1.024 20 A CA 0.170 52.207 52.037 -0.001 0.000 0.758 20 A CB -0.124 18.885 19.000 0.015 0.000 0.939 20 A HN 0.352 nan 8.150 nan 0.000 0.510 21 I N 2.697 123.249 120.570 -0.031 0.000 2.517 21 I HA 0.186 4.357 4.170 0.001 0.000 0.285 21 I C -0.242 175.813 176.117 -0.102 0.000 1.106 21 I CA 0.200 61.464 61.300 -0.060 0.000 1.402 21 I CB 0.419 38.378 38.000 -0.069 0.000 1.399 21 I HN 0.271 nan 8.210 nan 0.000 0.535 22 V N 7.539 127.396 119.914 -0.095 0.000 2.577 22 V HA 0.312 4.432 4.120 0.001 0.000 0.303 22 V C -0.197 175.826 176.094 -0.118 0.000 1.042 22 V CA -0.658 61.586 62.300 -0.094 0.000 0.872 22 V CB 2.338 34.152 31.823 -0.015 0.000 0.998 22 V HN 0.374 nan 8.190 nan 0.000 0.423 23 V N 4.107 123.903 119.914 -0.197 0.000 2.311 23 V HA 0.391 4.511 4.120 0.001 0.000 0.275 23 V C -0.164 176.000 176.094 0.118 0.000 1.022 23 V CA -0.735 61.522 62.300 -0.072 0.000 0.830 23 V CB 1.241 32.938 31.823 -0.210 0.000 1.012 23 V HN 0.782 nan 8.190 nan 0.000 0.452 24 D N 4.248 124.723 120.400 0.126 0.000 2.339 24 D HA 0.485 5.126 4.640 0.001 0.000 0.245 24 D C -0.174 176.247 176.300 0.201 0.000 1.115 24 D CA 0.220 54.310 54.000 0.150 0.000 0.917 24 D CB 1.810 42.671 40.800 0.101 0.000 1.192 24 D HN 0.365 nan 8.370 nan 0.000 0.428 25 I N 0.807 121.484 120.570 0.179 0.000 2.447 25 I HA 0.602 4.772 4.170 0.001 0.000 0.287 25 I C -0.400 175.770 176.117 0.087 0.000 1.023 25 I CA -0.613 60.755 61.300 0.114 0.000 1.083 25 I CB 1.782 39.846 38.000 0.107 0.000 1.245 25 I HN 0.299 nan 8.210 nan 0.000 0.434 26 A N 4.183 127.025 122.820 0.035 0.000 2.594 26 A HA 0.623 4.943 4.320 0.001 0.000 0.296 26 A C -0.438 177.167 177.584 0.035 0.000 1.061 26 A CA -0.910 51.164 52.037 0.063 0.000 0.689 26 A CB 1.087 20.124 19.000 0.061 0.000 1.280 26 A HN 0.708 nan 8.150 nan 0.000 0.406 27 K N 2.119 122.553 120.400 0.057 0.000 3.356 27 K HA -0.183 4.138 4.320 0.001 0.000 0.270 27 K C 0.382 176.996 176.600 0.025 0.000 0.901 27 K CA 1.054 57.368 56.287 0.045 0.000 0.688 27 K CB -1.415 31.103 32.500 0.030 0.000 1.460 27 K HN 1.130 nan 8.250 nan 0.000 0.458 28 M N -3.097 116.512 119.600 0.015 0.000 2.751 28 M HA -0.245 4.235 4.480 0.001 0.000 0.199 28 M C -0.694 175.515 176.300 -0.151 0.000 0.550 28 M CA 1.627 56.898 55.300 -0.048 0.000 0.640 28 M CB -2.156 30.516 32.600 0.119 0.000 2.351 28 M HN 0.431 nan 8.290 nan 0.000 0.613 29 K N -0.527 119.751 120.400 -0.203 0.000 2.468 29 K HA 0.615 4.936 4.320 0.001 0.000 0.252 29 K C -0.708 175.788 176.600 -0.173 0.000 0.932 29 K CA -0.757 55.436 56.287 -0.157 0.000 0.794 29 K CB 1.798 34.292 32.500 -0.011 0.000 1.241 29 K HN -0.132 nan 8.250 nan 0.000 0.428 30 Y N 1.653 121.967 120.300 0.023 0.000 2.480 30 Y HA -0.098 4.452 4.550 0.000 0.000 0.338 30 Y C 1.955 177.918 175.900 0.106 0.000 1.220 30 Y CA 0.128 58.302 58.100 0.122 0.000 1.430 30 Y CB 0.447 39.036 38.460 0.214 0.000 1.311 30 Y HN 0.779 nan 8.280 nan 0.000 0.575 31 E N 0.651 121.028 120.200 0.294 0.000 2.085 31 E HA -0.130 4.220 4.350 0.001 0.000 0.194 31 E C -0.383 176.305 176.600 0.147 0.000 0.994 31 E CA 1.477 57.981 56.400 0.173 0.000 0.801 31 E CB 0.205 29.987 29.700 0.137 0.000 0.743 31 E HN 0.719 nan 8.360 nan 0.000 0.453 32 T N 0.910 115.567 114.554 0.172 0.000 2.861 32 T HA 0.233 4.583 4.350 0.001 0.000 0.287 32 T C -2.028 172.754 174.700 0.136 0.000 1.003 32 T CA -1.390 60.786 62.100 0.127 0.000 0.977 32 T CB 1.792 70.725 68.868 0.108 0.000 0.996 32 T HN 0.013 nan 8.240 nan 0.000 0.448 33 P HA 0.002 nan 4.420 nan 0.000 0.223 33 P C 0.080 177.393 177.300 0.021 0.000 1.151 33 P CA 0.954 64.085 63.100 0.051 0.000 0.787 33 P CB 0.691 32.414 31.700 0.039 0.000 0.788 34 E N -0.300 119.939 120.200 0.065 0.000 2.466 34 E HA 0.314 4.664 4.350 0.001 0.000 0.308 34 E C -1.772 174.904 176.600 0.128 0.000 0.933 34 E CA -0.670 55.769 56.400 0.065 0.000 0.800 34 E CB 0.899 30.645 29.700 0.076 0.000 1.434 34 E HN -0.120 nan 8.360 nan 0.000 0.389 35 L N 4.468 125.740 121.223 0.081 0.000 2.307 35 L HA 0.435 4.775 4.340 0.001 0.000 0.282 35 L C -1.040 175.829 176.870 -0.000 0.000 1.051 35 L CA -0.295 54.592 54.840 0.078 0.000 0.804 35 L CB 1.053 43.118 42.059 0.009 0.000 1.197 35 L HN 0.539 nan 8.230 nan 0.000 0.431 36 H N 4.837 123.880 119.070 -0.045 0.000 2.511 36 H HA 0.620 5.176 4.556 0.001 0.000 0.328 36 H C -0.595 174.700 175.328 -0.056 0.000 1.044 36 H CA -0.556 55.462 56.048 -0.050 0.000 1.212 36 H CB 1.744 31.486 29.762 -0.034 0.000 1.428 36 H HN 0.589 nan 8.280 nan 0.000 0.483 37 V N 0.188 120.100 119.914 -0.003 0.000 3.156 37 V HA 0.574 4.695 4.120 0.001 0.000 0.311 37 V C -0.607 175.496 176.094 0.013 0.000 1.208 37 V CA -1.123 61.176 62.300 -0.003 0.000 1.063 37 V CB 2.475 34.274 31.823 -0.041 0.000 1.098 37 V HN 0.443 nan 8.190 nan 0.000 0.452 38 K N 0.346 120.762 120.400 0.028 0.000 2.168 38 K HA 0.626 4.947 4.320 0.001 0.000 0.239 38 K C -0.546 176.091 176.600 0.062 0.000 0.999 38 K CA -0.838 55.472 56.287 0.039 0.000 0.900 38 K CB 1.948 34.468 32.500 0.034 0.000 1.111 38 K HN 0.626 nan 8.250 nan 0.000 0.452 39 V N 1.408 121.363 119.914 0.069 0.000 2.625 39 V HA 0.026 4.146 4.120 0.001 0.000 0.305 39 V C 1.576 177.712 176.094 0.070 0.000 1.055 39 V CA 1.886 64.237 62.300 0.086 0.000 1.209 39 V CB -0.462 31.402 31.823 0.068 0.000 0.877 39 V HN 1.077 nan 8.190 nan 0.000 0.489 40 G N 3.615 112.465 108.800 0.082 0.000 2.217 40 G HA2 -0.200 3.760 3.960 0.001 0.000 0.246 40 G HA3 -0.200 3.760 3.960 0.001 0.000 0.246 40 G C -0.038 174.893 174.900 0.053 0.000 0.990 40 G CA 0.073 45.203 45.100 0.050 0.000 0.627 40 G HN 0.693 nan 8.290 nan 0.000 0.522 41 D N 1.342 121.791 120.400 0.080 0.000 2.414 41 D HA 0.470 5.110 4.640 0.001 0.000 0.242 41 D C 0.507 176.871 176.300 0.106 0.000 1.129 41 D CA 0.755 54.799 54.000 0.073 0.000 0.885 41 D CB 0.942 41.778 40.800 0.060 0.000 1.198 41 D HN 0.094 nan 8.370 nan 0.000 0.437 42 T N 1.405 115.988 114.554 0.048 0.000 2.767 42 T HA 0.366 4.716 4.350 0.001 0.000 0.288 42 T C 0.069 174.777 174.700 0.013 0.000 0.963 42 T CA -0.630 61.489 62.100 0.030 0.000 1.019 42 T CB 0.985 69.844 68.868 -0.014 0.000 0.923 42 T HN -0.031 nan 8.240 nan 0.000 0.468 43 V N 4.089 124.013 119.914 0.016 0.000 2.472 43 V HA 0.496 4.617 4.120 0.001 0.000 0.290 43 V C 0.369 176.304 176.094 -0.264 0.000 1.037 43 V CA -0.635 61.539 62.300 -0.210 0.000 0.908 43 V CB 1.692 33.326 31.823 -0.314 0.000 0.985 43 V HN 0.938 nan 8.190 nan 0.000 0.454 44 T N 4.327 118.717 114.554 -0.273 0.000 2.809 44 T HA 0.392 4.743 4.350 0.001 0.000 0.284 44 T C -0.646 173.991 174.700 -0.104 0.000 0.992 44 T CA -0.305 61.766 62.100 -0.048 0.000 0.957 44 T CB 0.714 69.638 68.868 0.094 0.000 0.942 44 T HN 0.574 nan 8.240 nan 0.000 0.439 45 W N 3.514 124.863 121.300 0.082 0.000 2.315 45 W HA 0.566 5.227 4.660 0.001 0.000 0.316 45 W C -0.308 176.249 176.519 0.063 0.000 1.211 45 W CA -0.889 56.516 57.345 0.100 0.000 1.201 45 W CB 0.735 30.276 29.460 0.135 0.000 1.184 45 W HN 0.415 nan 8.180 nan 0.000 0.544 46 I N 3.354 124.086 120.570 0.270 0.000 2.439 46 I HA 0.049 4.219 4.170 0.001 0.000 0.285 46 I C 0.018 176.240 176.117 0.174 0.000 1.021 46 I CA -0.810 60.585 61.300 0.158 0.000 1.091 46 I CB 1.408 39.469 38.000 0.102 0.000 1.242 46 I HN 0.245 nan 8.210 nan 0.000 0.439 47 N N 5.699 124.489 118.700 0.149 0.000 2.420 47 N HA 0.143 4.883 4.740 0.001 0.000 0.262 47 N C 0.674 176.252 175.510 0.114 0.000 1.144 47 N CA 0.024 53.170 53.050 0.159 0.000 0.952 47 N CB 0.845 39.419 38.487 0.145 0.000 1.081 47 N HN 0.366 nan 8.380 nan 0.000 0.480 48 R N 1.675 122.247 120.500 0.121 0.000 2.334 48 R HA 0.121 4.461 4.340 0.001 0.000 0.216 48 R C -0.049 176.300 176.300 0.081 0.000 0.905 48 R CA 0.205 56.359 56.100 0.089 0.000 1.064 48 R CB -0.240 30.110 30.300 0.082 0.000 1.046 48 R HN 0.759 nan 8.270 nan 0.000 0.508 49 E N -1.695 118.564 120.200 0.098 0.000 2.393 49 E HA 0.643 4.993 4.350 0.001 0.000 0.265 49 E C 0.066 176.686 176.600 0.035 0.000 0.941 49 E CA -0.540 55.904 56.400 0.073 0.000 0.801 49 E CB 1.021 30.783 29.700 0.102 0.000 1.313 49 E HN -0.184 nan 8.360 nan 0.000 0.435 50 A N 0.665 123.492 122.820 0.012 0.000 1.968 50 A HA -0.019 4.301 4.320 0.001 0.000 0.217 50 A C 1.231 178.779 177.584 -0.059 0.000 1.169 50 A CA 0.770 52.798 52.037 -0.015 0.000 0.638 50 A CB -0.471 18.525 19.000 -0.006 0.000 0.812 50 A HN 0.618 nan 8.150 nan 0.000 0.446 51 M N 1.469 121.018 119.600 -0.086 0.000 2.303 51 M HA 0.220 4.700 4.480 0.001 0.000 0.350 51 M C -2.725 173.331 176.300 -0.407 0.000 1.518 51 M CA -2.485 52.701 55.300 -0.190 0.000 1.070 51 M CB -0.006 32.498 32.600 -0.161 0.000 1.910 51 M HN -0.106 nan 8.290 nan 0.000 0.458 52 P HA 0.165 nan 4.420 nan 0.000 0.271 52 P C -1.334 175.704 177.300 -0.436 0.000 1.216 52 P CA 0.359 63.285 63.100 -0.289 0.000 0.776 52 P CB 0.508 32.113 31.700 -0.157 0.000 0.881 53 H N 1.564 120.613 119.070 -0.036 0.000 2.928 53 H HA 0.457 5.013 4.556 0.001 0.000 0.371 53 H C 0.081 175.349 175.328 -0.101 0.000 1.186 53 H CA -0.406 55.605 56.048 -0.063 0.000 1.134 53 H CB 2.159 31.911 29.762 -0.017 0.000 1.824 53 H HN 0.490 nan 8.280 nan 0.000 0.554 54 N N -0.203 118.501 118.700 0.006 0.000 3.387 54 N HA 0.435 5.175 4.740 0.001 0.000 0.322 54 N C -1.072 174.366 175.510 -0.120 0.000 1.588 54 N CA -0.568 52.412 53.050 -0.117 0.000 0.778 54 N CB 1.325 39.681 38.487 -0.218 0.000 1.883 54 N HN 0.330 nan 8.380 nan 0.000 0.628 55 V N -3.369 116.365 119.914 -0.300 0.000 2.789 55 V HA 0.666 4.786 4.120 0.001 0.000 0.311 55 V C -1.017 174.934 176.094 -0.239 0.000 1.073 55 V CA -0.601 61.446 62.300 -0.422 0.000 0.921 55 V CB 1.372 32.477 31.823 -1.198 0.000 1.009 55 V HN 1.011 nan 8.190 nan 0.000 0.426 56 H N 3.658 122.474 119.070 -0.423 0.000 3.017 56 H HA 0.631 5.187 4.556 0.000 0.000 0.340 56 H C -2.226 172.928 175.328 -0.290 0.000 1.014 56 H CA -0.832 55.035 56.048 -0.302 0.000 1.341 56 H CB 1.697 31.178 29.762 -0.467 0.000 1.739 56 H HN 0.674 nan 8.280 nan 0.000 0.506 57 F N 5.536 125.645 119.950 0.265 0.000 2.411 57 F HA 0.204 4.731 4.527 0.000 0.000 0.352 57 F C 0.544 176.481 175.800 0.230 0.000 1.123 57 F CA -0.707 57.420 58.000 0.211 0.000 1.044 57 F CB 1.368 40.470 39.000 0.171 0.000 1.135 57 F HN 0.330 nan 8.300 nan 0.000 0.461 58 V N 1.491 121.564 119.914 0.265 0.000 3.432 58 V HA 0.561 4.682 4.120 0.001 0.000 0.304 58 V C 0.630 176.854 176.094 0.217 0.000 1.107 58 V CA -1.112 61.313 62.300 0.208 0.000 1.153 58 V CB 0.079 31.966 31.823 0.105 0.000 1.072 58 V HN 0.925 nan 8.190 nan 0.000 0.485 59 A N 2.139 125.058 122.820 0.166 0.000 2.540 59 A HA 0.513 4.833 4.320 0.001 0.000 0.239 59 A C 1.584 179.237 177.584 0.115 0.000 1.061 59 A CA 0.572 52.683 52.037 0.124 0.000 0.758 59 A CB -0.710 18.345 19.000 0.092 0.000 0.991 59 A HN 2.836 nan 8.150 nan 0.000 0.502 60 G N 0.759 109.620 108.800 0.101 0.000 2.241 60 G HA2 -0.273 3.688 3.960 0.001 0.000 0.244 60 G HA3 -0.273 3.688 3.960 0.001 0.000 0.244 60 G C 0.910 175.891 174.900 0.134 0.000 0.998 60 G CA 0.741 45.900 45.100 0.098 0.000 0.621 60 G HN 1.249 nan 8.290 nan 0.000 0.519 61 V N 0.844 120.867 119.914 0.181 0.000 2.239 61 V HA 0.114 4.234 4.120 0.001 0.000 0.242 61 V C 2.574 178.770 176.094 0.170 0.000 1.038 61 V CA 2.071 64.533 62.300 0.270 0.000 1.002 61 V CB -0.489 31.582 31.823 0.413 0.000 0.641 61 V HN 0.343 nan 8.190 nan 0.000 0.449 62 L N -0.850 120.389 121.223 0.028 0.000 2.585 62 L HA 0.507 4.848 4.340 0.001 0.000 0.226 62 L C 0.867 177.665 176.870 -0.121 0.000 1.113 62 L CA 0.718 55.443 54.840 -0.193 0.000 0.876 62 L CB 0.277 42.109 42.059 -0.378 0.000 1.072 62 L HN 0.581 nan 8.230 nan 0.000 0.468 63 G N -0.954 107.829 108.800 -0.028 0.000 2.360 63 G HA2 0.011 3.972 3.960 0.001 0.000 0.276 63 G HA3 0.011 3.972 3.960 0.001 0.000 0.276 63 G C -0.140 174.773 174.900 0.021 0.000 1.256 63 G CA -0.429 44.664 45.100 -0.012 0.000 0.890 63 G HN -0.160 nan 8.290 nan 0.000 0.486 64 E N 0.029 120.238 120.200 0.016 0.000 2.047 64 E HA 0.111 4.462 4.350 0.001 0.000 0.191 64 E C 1.633 178.254 176.600 0.036 0.000 0.987 64 E CA 1.185 57.601 56.400 0.027 0.000 0.799 64 E CB -0.239 29.472 29.700 0.018 0.000 0.752 64 E HN 0.711 nan 8.360 nan 0.000 0.449 65 A N 1.382 124.218 122.820 0.026 0.000 2.322 65 A HA 0.498 4.819 4.320 0.001 0.000 0.269 65 A C 0.221 177.840 177.584 0.058 0.000 1.094 65 A CA 0.167 52.224 52.037 0.033 0.000 0.807 65 A CB 0.472 19.479 19.000 0.012 0.000 1.047 65 A HN 0.172 nan 8.150 nan 0.000 0.487 66 A N 0.667 123.539 122.820 0.086 0.000 2.507 66 A HA 0.400 4.721 4.320 0.001 0.000 0.235 66 A C 0.059 177.696 177.584 0.089 0.000 1.070 66 A CA 0.065 52.190 52.037 0.146 0.000 0.768 66 A CB -0.095 19.026 19.000 0.202 0.000 1.011 66 A HN 1.214 nan 8.150 nan 0.000 0.502 67 L N 2.006 123.318 121.223 0.148 0.000 2.297 67 L HA 0.349 4.689 4.340 0.001 0.000 0.277 67 L C 0.244 177.139 176.870 0.042 0.000 1.040 67 L CA -0.297 54.584 54.840 0.069 0.000 0.867 67 L CB 0.407 42.476 42.059 0.017 0.000 1.244 67 L HN 0.765 nan 8.230 nan 0.000 0.433 68 K N 4.149 124.431 120.400 -0.197 0.000 2.263 68 K HA 0.401 4.722 4.320 0.001 0.000 0.282 68 K C 0.276 176.686 176.600 -0.316 0.000 1.089 68 K CA -0.420 55.569 56.287 -0.496 0.000 0.907 68 K CB 0.911 33.000 32.500 -0.685 0.000 1.148 68 K HN 0.674 nan 8.250 nan 0.000 0.470 69 G N 4.511 113.123 108.800 -0.313 0.000 2.569 69 G HA2 0.185 4.145 3.960 0.001 0.000 0.249 69 G HA3 0.185 4.145 3.960 0.001 0.000 0.249 69 G C -2.356 172.216 174.900 -0.546 0.000 1.216 69 G CA -1.062 43.707 45.100 -0.551 0.000 0.845 69 G HN 0.510 nan 8.290 nan 0.000 0.568 70 P HA 0.128 nan 4.420 nan 0.000 0.275 70 P C -0.114 176.982 177.300 -0.341 0.000 1.228 70 P CA -0.382 62.482 63.100 -0.393 0.000 0.786 70 P CB 0.916 32.428 31.700 -0.314 0.000 0.927 71 M N 2.520 121.986 119.600 -0.222 0.000 2.238 71 M HA 0.209 4.690 4.480 0.001 0.000 0.350 71 M C 0.551 176.768 176.300 -0.138 0.000 1.321 71 M CA 0.599 55.797 55.300 -0.171 0.000 1.097 71 M CB -0.526 31.989 32.600 -0.141 0.000 1.713 71 M HN 0.376 nan 8.290 nan 0.000 0.455 72 M N 3.140 122.676 119.600 -0.106 0.000 2.129 72 M HA 0.283 4.763 4.480 0.001 0.000 0.348 72 M C 0.260 176.529 176.300 -0.052 0.000 1.116 72 M CA -0.305 54.955 55.300 -0.068 0.000 1.022 72 M CB 1.443 34.029 32.600 -0.024 0.000 1.599 72 M HN 0.521 nan 8.290 nan 0.000 0.449 73 K N 1.533 121.906 120.400 -0.045 0.000 2.140 73 K HA 0.238 4.558 4.320 0.001 0.000 0.237 73 K C -0.060 176.533 176.600 -0.012 0.000 1.045 73 K CA -0.647 55.619 56.287 -0.035 0.000 0.896 73 K CB 0.508 32.993 32.500 -0.026 0.000 1.122 73 K HN 0.461 nan 8.250 nan 0.000 0.503 74 K N 1.881 122.277 120.400 -0.006 0.000 2.466 74 K HA -0.158 4.163 4.320 0.001 0.000 0.278 74 K C -0.582 176.031 176.600 0.021 0.000 1.048 74 K CA 0.701 56.998 56.287 0.016 0.000 1.088 74 K CB 0.163 32.671 32.500 0.014 0.000 0.884 74 K HN 0.470 nan 8.250 nan 0.000 0.478 75 E N 1.119 121.339 120.200 0.034 0.000 3.181 75 E HA -0.219 4.132 4.350 0.001 0.000 0.293 75 E C -0.959 175.653 176.600 0.020 0.000 0.936 75 E CA 0.980 57.401 56.400 0.034 0.000 0.975 75 E CB -1.420 28.302 29.700 0.037 0.000 1.496 75 E HN 0.760 nan 8.360 nan 0.000 0.429 76 Q N -0.697 119.102 119.800 -0.001 0.000 2.248 76 Q HA 0.800 5.140 4.340 0.001 0.000 0.263 76 Q C -0.187 175.746 176.000 -0.111 0.000 1.007 76 Q CA -0.194 55.575 55.803 -0.057 0.000 0.877 76 Q CB 2.271 30.974 28.738 -0.057 0.000 1.315 76 Q HN 0.191 nan 8.270 nan 0.000 0.454 77 A N 1.194 123.806 122.820 -0.347 0.000 2.527 77 A HA 0.762 5.082 4.320 0.001 0.000 0.293 77 A C -2.103 174.982 177.584 -0.832 0.000 1.117 77 A CA -0.448 51.289 52.037 -0.500 0.000 0.723 77 A CB 1.591 20.306 19.000 -0.474 0.000 1.313 77 A HN 0.659 nan 8.150 nan 0.000 0.411 78 Y N 0.288 120.293 120.300 -0.492 0.000 2.436 78 Y HA 0.554 5.104 4.550 0.001 0.000 0.327 78 Y C -0.705 175.369 175.900 0.289 0.000 1.138 78 Y CA -0.444 57.574 58.100 -0.137 0.000 1.042 78 Y CB 1.908 40.346 38.460 -0.037 0.000 1.302 78 Y HN 0.692 nan 8.280 nan 0.000 0.439 79 S N 5.734 121.331 115.700 -0.172 0.000 2.578 79 S HA 0.809 5.280 4.470 0.001 0.000 0.301 79 S C -1.274 173.143 174.600 -0.306 0.000 1.091 79 S CA -0.814 57.351 58.200 -0.058 0.000 1.032 79 S CB 1.526 64.766 63.200 0.068 0.000 1.064 79 S HN 0.574 nan 8.310 nan 0.000 0.508 80 L N 1.778 122.964 121.223 -0.062 0.000 2.410 80 L HA 0.473 4.814 4.340 0.001 0.000 0.270 80 L C -0.642 176.043 176.870 -0.309 0.000 0.983 80 L CA -0.587 54.089 54.840 -0.273 0.000 0.822 80 L CB 2.381 44.245 42.059 -0.325 0.000 1.285 80 L HN 0.558 nan 8.230 nan 0.000 0.409 81 T N 2.500 116.836 114.554 -0.363 0.000 2.744 81 T HA 0.485 4.835 4.350 0.001 0.000 0.291 81 T C -0.484 173.997 174.700 -0.365 0.000 0.957 81 T CA -0.174 61.789 62.100 -0.229 0.000 1.002 81 T CB 0.226 69.009 68.868 -0.143 0.000 0.919 81 T HN 0.080 nan 8.240 nan 0.000 0.468 82 F N 2.614 122.517 119.950 -0.078 0.000 2.411 82 F HA 0.307 4.834 4.527 0.000 0.000 0.355 82 F C 1.850 177.618 175.800 -0.053 0.000 1.117 82 F CA -0.792 57.155 58.000 -0.088 0.000 1.139 82 F CB 1.285 40.272 39.000 -0.021 0.000 1.120 82 F HN 0.618 nan 8.300 nan 0.000 0.493 83 T N -1.716 112.858 114.554 0.033 0.000 3.023 83 T HA 0.213 4.563 4.350 0.001 0.000 0.253 83 T C 0.228 174.968 174.700 0.068 0.000 1.038 83 T CA -0.105 62.010 62.100 0.026 0.000 0.962 83 T CB 0.057 68.902 68.868 -0.038 0.000 1.018 83 T HN 0.558 nan 8.240 nan 0.000 0.521 84 E N 0.495 120.771 120.200 0.126 0.000 2.292 84 E HA 0.630 4.980 4.350 0.001 0.000 0.272 84 E C -0.957 175.796 176.600 0.256 0.000 0.881 84 E CA -0.988 55.506 56.400 0.155 0.000 0.754 84 E CB 2.173 31.957 29.700 0.141 0.000 1.201 84 E HN 0.356 nan 8.360 nan 0.000 0.425 85 A N 2.284 125.205 122.820 0.169 0.000 2.531 85 A HA 0.570 4.890 4.320 0.001 0.000 0.236 85 A C 0.554 178.208 177.584 0.117 0.000 1.062 85 A CA 1.110 53.223 52.037 0.126 0.000 0.760 85 A CB 0.065 19.103 19.000 0.063 0.000 0.995 85 A HN 0.780 nan 8.150 nan 0.000 0.501 86 G N -0.031 108.744 108.800 -0.042 0.000 2.359 86 G HA2 0.459 4.419 3.960 0.001 0.000 0.293 86 G HA3 0.459 4.419 3.960 0.001 0.000 0.293 86 G C -0.833 173.637 174.900 -0.717 0.000 1.300 86 G CA -0.164 44.750 45.100 -0.310 0.000 0.888 86 G HN 1.011 nan 8.290 nan 0.000 0.541 87 T N 0.783 114.845 114.554 -0.820 0.000 2.792 87 T HA 0.642 4.992 4.350 0.001 0.000 0.280 87 T C -1.538 172.745 174.700 -0.696 0.000 0.990 87 T CA -0.073 61.651 62.100 -0.627 0.000 0.960 87 T CB 0.919 69.617 68.868 -0.284 0.000 0.939 87 T HN 0.435 nan 8.240 nan 0.000 0.439 88 Y N 1.485 121.867 120.300 0.137 0.000 2.332 88 Y HA 0.428 4.978 4.550 0.000 0.000 0.326 88 Y C 0.013 176.138 175.900 0.374 0.000 0.978 88 Y CA -1.580 56.719 58.100 0.333 0.000 1.205 88 Y CB 0.792 39.555 38.460 0.506 0.000 1.131 88 Y HN 0.491 nan 8.280 nan 0.000 0.462 89 D N 2.741 123.354 120.400 0.356 0.000 2.264 89 D HA 0.344 4.984 4.640 0.001 0.000 0.249 89 D C -0.625 175.646 176.300 -0.048 0.000 1.070 89 D CA 0.164 54.224 54.000 0.099 0.000 0.912 89 D CB 0.922 41.738 40.800 0.027 0.000 1.193 89 D HN 0.532 nan 8.370 nan 0.000 0.427 90 Y N -1.656 118.400 120.300 -0.406 0.000 2.625 90 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 90 Y C -0.746 174.981 175.900 -0.289 0.000 1.123 90 Y CA -1.130 56.546 58.100 -0.707 0.000 1.046 90 Y CB 1.386 38.897 38.460 -1.582 0.000 1.299 90 Y HN 0.478 nan 8.280 nan 0.000 0.464 91 H N -0.155 118.804 119.070 -0.185 0.000 2.960 91 H HA 0.558 5.114 4.556 0.000 0.000 0.338 91 H C -1.366 174.014 175.328 0.087 0.000 1.261 91 H CA -1.454 54.564 56.048 -0.050 0.000 1.136 91 H CB 1.542 31.228 29.762 -0.126 0.000 1.875 91 H HN 1.068 nan 8.280 nan 0.000 0.550 92 C N 2.499 121.844 119.300 0.076 0.000 2.325 92 C HA 0.229 4.690 4.460 0.001 0.000 0.347 92 C C 1.847 176.776 174.990 -0.101 0.000 1.263 92 C CA 0.388 59.380 59.018 -0.043 0.000 1.806 92 C CB -0.717 26.992 27.740 -0.051 0.000 2.405 92 C HN 0.884 nan 8.230 nan 0.000 0.537 93 T N 6.332 120.803 114.554 -0.138 0.000 2.597 93 T HA -0.124 4.226 4.350 0.001 0.000 0.267 93 T C -0.595 174.102 174.700 -0.006 0.000 1.053 93 T CA 2.494 64.597 62.100 0.005 0.000 1.165 93 T CB -1.009 67.880 68.868 0.035 0.000 0.863 93 T HN 0.798 nan 8.240 nan 0.000 0.427 94 P HA -0.033 nan 4.420 nan 0.000 0.229 94 P C -0.268 177.001 177.300 -0.052 0.000 1.160 94 P CA 1.129 64.109 63.100 -0.201 0.000 0.777 94 P CB -0.157 31.264 31.700 -0.465 0.000 0.814 95 H N -0.791 118.228 119.070 -0.085 0.000 2.348 95 H HA 0.277 4.833 4.556 0.000 0.000 0.232 95 H C -1.931 173.106 175.328 -0.486 0.000 1.419 95 H CA -2.225 53.566 56.048 -0.428 0.000 1.416 95 H CB 0.970 30.303 29.762 -0.715 0.000 1.510 95 H HN -0.033 nan 8.280 nan 0.000 0.507 96 P HA -0.255 nan 4.420 nan 0.000 0.217 96 P C 1.251 178.529 177.300 -0.037 0.000 1.148 96 P CA 1.318 64.401 63.100 -0.027 0.000 0.834 96 P CB -0.089 31.617 31.700 0.011 0.000 0.783 97 F N -2.979 117.002 119.950 0.052 0.000 2.502 97 F HA 0.125 4.652 4.527 0.000 0.000 0.298 97 F C 0.920 176.734 175.800 0.023 0.000 1.111 97 F CA 0.024 58.035 58.000 0.018 0.000 1.445 97 F CB -1.393 37.607 39.000 -0.001 0.000 1.081 97 F HN -0.229 nan 8.300 nan 0.000 0.558 98 M N 2.349 121.702 119.600 -0.413 0.000 2.108 98 M HA 0.354 4.835 4.480 0.001 0.000 0.347 98 M C -0.544 175.821 176.300 0.107 0.000 1.326 98 M CA 0.417 55.582 55.300 -0.225 0.000 1.126 98 M CB 0.906 33.168 32.600 -0.564 0.000 1.606 98 M HN 0.043 nan 8.290 nan 0.000 0.462 99 R N 1.530 122.124 120.500 0.157 0.000 2.628 99 R HA 0.777 5.118 4.340 0.001 0.000 0.288 99 R C -0.308 175.842 176.300 -0.249 0.000 0.980 99 R CA -0.575 55.509 56.100 -0.026 0.000 0.891 99 R CB 2.445 32.706 30.300 -0.064 0.000 1.188 99 R HN 0.847 nan 8.270 nan 0.000 0.450 100 G N 1.145 109.351 108.800 -0.990 0.000 3.015 100 G HA2 0.604 4.564 3.960 0.001 0.000 0.281 100 G HA3 0.604 4.564 3.960 0.001 0.000 0.281 100 G C -1.484 172.814 174.900 -1.003 0.000 1.386 100 G CA -0.408 43.983 45.100 -1.182 0.000 0.959 100 G HN 0.341 nan 8.290 nan 0.000 0.522 101 K N -0.497 119.665 120.400 -0.397 0.000 2.550 101 K HA 0.497 4.818 4.320 0.001 0.000 0.252 101 K C -1.597 175.110 176.600 0.179 0.000 0.943 101 K CA -0.551 55.709 56.287 -0.044 0.000 0.806 101 K CB 2.599 35.046 32.500 -0.088 0.000 1.289 101 K HN 0.320 nan 8.250 nan 0.000 0.435 102 V N 3.731 123.804 119.914 0.265 0.000 2.370 102 V HA 0.337 4.457 4.120 0.001 0.000 0.279 102 V C -0.281 175.718 176.094 -0.160 0.000 1.029 102 V CA -0.914 61.397 62.300 0.017 0.000 0.870 102 V CB 1.427 33.118 31.823 -0.220 0.000 0.984 102 V HN 0.448 nan 8.190 nan 0.000 0.451 103 V N 6.107 125.833 119.914 -0.314 0.000 2.318 103 V HA 0.326 4.447 4.120 0.001 0.000 0.271 103 V C 0.010 175.936 176.094 -0.280 0.000 1.030 103 V CA -0.407 61.653 62.300 -0.400 0.000 0.844 103 V CB 1.464 32.847 31.823 -0.735 0.000 1.015 103 V HN 0.640 nan 8.190 nan 0.000 0.460 104 V N 5.413 125.222 119.914 -0.176 0.000 2.370 104 V HA 0.471 4.592 4.120 0.001 0.000 0.279 104 V C 0.130 176.218 176.094 -0.011 0.000 1.029 104 V CA -0.448 61.824 62.300 -0.046 0.000 0.870 104 V CB 1.483 33.383 31.823 0.128 0.000 0.984 104 V HN 0.907 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.206 120.200 0.010 0.000 2.725 105 E HA 0.000 4.350 4.350 0.001 0.000 0.291 105 E CA 0.000 56.413 56.400 0.021 0.000 0.976 105 E CB 0.000 29.723 29.700 0.038 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440