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 1mg2_1_G 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 0.000 176.240 176.300 -0.100 0.000 2.045 1 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 1 D CB 0.000 40.730 40.800 -0.116 0.000 0.688 2 K N -0.452 119.850 120.400 -0.164 0.000 2.353 2 K HA 0.677 4.999 4.320 0.003 0.000 0.195 2 K C -0.271 176.145 176.600 -0.308 0.000 1.031 2 K CA 0.147 56.310 56.287 -0.207 0.000 1.079 2 K CB 1.096 33.395 32.500 -0.334 0.000 0.857 2 K HN 0.385 nan 8.250 nan 0.000 0.535 3 A N 0.680 123.290 122.820 -0.349 0.000 2.608 3 A HA 0.517 4.839 4.320 0.003 0.000 0.292 3 A C -0.650 176.730 177.584 -0.339 0.000 1.066 3 A CA -0.613 51.151 52.037 -0.455 0.000 0.676 3 A CB 1.133 19.624 19.000 -0.848 0.000 1.277 3 A HN 0.079 nan 8.150 nan 0.000 0.413 4 T N -1.244 113.122 114.554 -0.313 0.000 2.942 4 T HA 0.783 5.135 4.350 0.003 0.000 0.289 4 T C -0.547 174.004 174.700 -0.249 0.000 1.044 4 T CA -0.566 61.399 62.100 -0.225 0.000 1.023 4 T CB 1.059 69.831 68.868 -0.159 0.000 1.123 4 T HN 0.587 nan 8.240 nan 0.000 0.512 5 I N 2.825 123.280 120.570 -0.192 0.000 2.354 5 I HA 0.295 4.467 4.170 0.003 0.000 0.286 5 I C -1.706 174.313 176.117 -0.163 0.000 1.007 5 I CA -2.398 58.781 61.300 -0.201 0.000 1.167 5 I CB 1.993 39.912 38.000 -0.134 0.000 1.320 5 I HN 0.535 nan 8.210 nan 0.000 0.458 6 P HA -0.096 nan 4.420 nan 0.000 0.217 6 P C 0.294 177.508 177.300 -0.144 0.000 1.150 6 P CA 0.964 63.970 63.100 -0.157 0.000 0.832 6 P CB 0.306 31.905 31.700 -0.167 0.000 0.787 7 S N -0.721 114.903 115.700 -0.127 0.000 2.733 7 S HA 0.137 4.609 4.470 0.003 0.000 0.294 7 S C 1.001 175.655 174.600 0.091 0.000 1.149 7 S CA -0.678 57.504 58.200 -0.030 0.000 1.034 7 S CB 0.543 63.735 63.200 -0.013 0.000 1.015 7 S HN -0.036 nan 8.310 nan 0.000 0.486 8 E N 2.902 123.160 120.200 0.096 0.000 2.160 8 E HA -0.023 4.329 4.350 0.003 0.000 0.195 8 E C 0.312 177.051 176.600 0.232 0.000 0.991 8 E CA 0.735 57.230 56.400 0.157 0.000 0.810 8 E CB -0.319 29.423 29.700 0.070 0.000 0.742 8 E HN 0.390 nan 8.360 nan 0.000 0.466 9 S N 1.683 117.505 115.700 0.203 0.000 2.621 9 S HA 0.492 4.964 4.470 0.003 0.000 0.302 9 S C -2.505 172.278 174.600 0.305 0.000 1.093 9 S CA -1.407 56.907 58.200 0.191 0.000 1.017 9 S CB 1.833 65.102 63.200 0.116 0.000 1.077 9 S HN -0.044 nan 8.310 nan 0.000 0.517 10 P HA 0.324 nan 4.420 nan 0.000 0.269 10 P C -0.957 176.500 177.300 0.263 0.000 1.215 10 P CA -0.178 63.056 63.100 0.224 0.000 0.780 10 P CB 0.243 31.985 31.700 0.071 0.000 0.898 11 F N -1.006 119.008 119.950 0.106 0.000 2.640 11 F HA 0.817 5.346 4.527 0.003 0.000 0.324 11 F C -0.596 175.245 175.800 0.067 0.000 1.077 11 F CA -2.221 55.821 58.000 0.070 0.000 0.965 11 F CB 0.400 39.433 39.000 0.055 0.000 1.351 11 F HN 0.253 nan 8.300 nan 0.000 0.487 12 A N 0.980 123.929 122.820 0.215 0.000 2.522 12 A HA 0.497 4.818 4.320 0.003 0.000 0.256 12 A C 1.306 178.935 177.584 0.074 0.000 1.086 12 A CA 0.129 52.226 52.037 0.100 0.000 0.763 12 A CB -0.387 18.687 19.000 0.122 0.000 1.024 12 A HN 1.501 nan 8.150 nan 0.000 0.502 13 A N 3.388 126.187 122.820 -0.035 0.000 1.948 13 A HA 0.013 4.335 4.320 0.003 0.000 0.220 13 A C 2.330 179.952 177.584 0.063 0.000 1.177 13 A CA 2.325 54.343 52.037 -0.031 0.000 0.636 13 A CB -0.863 18.122 19.000 -0.024 0.000 0.815 13 A HN 1.838 nan 8.150 nan 0.000 0.449 14 A N -0.329 122.533 122.820 0.070 0.000 2.131 14 A HA -0.165 4.157 4.320 0.003 0.000 0.220 14 A C 1.720 179.365 177.584 0.100 0.000 1.158 14 A CA 1.523 53.604 52.037 0.073 0.000 0.665 14 A CB -0.470 18.566 19.000 0.060 0.000 0.795 14 A HN 0.707 nan 8.150 nan 0.000 0.460 15 E N -0.419 119.879 120.200 0.163 0.000 2.478 15 E HA 0.092 4.444 4.350 0.003 0.000 0.194 15 E C -0.444 176.266 176.600 0.183 0.000 1.045 15 E CA -0.221 56.282 56.400 0.172 0.000 0.868 15 E CB 0.156 29.987 29.700 0.219 0.000 0.885 15 E HN 0.341 nan 8.360 nan 0.000 0.505 16 V N 2.558 122.596 119.914 0.207 0.000 2.439 16 V HA 0.127 4.249 4.120 0.003 0.000 0.271 16 V C 0.527 176.677 176.094 0.093 0.000 1.040 16 V CA -0.346 62.060 62.300 0.178 0.000 1.002 16 V CB 0.503 32.416 31.823 0.151 0.000 1.000 16 V HN 0.154 nan 8.190 nan 0.000 0.477 17 A N 4.658 127.519 122.820 0.068 0.000 2.483 17 A HA 0.230 4.552 4.320 0.003 0.000 0.238 17 A C 0.238 177.842 177.584 0.033 0.000 1.070 17 A CA -0.436 51.625 52.037 0.040 0.000 0.770 17 A CB -0.023 18.992 19.000 0.025 0.000 1.008 17 A HN 0.820 nan 8.150 nan 0.000 0.497 18 D N 0.407 120.822 120.400 0.025 0.000 2.455 18 D HA 0.403 5.045 4.640 0.003 0.000 0.241 18 D C 1.308 177.616 176.300 0.014 0.000 1.138 18 D CA 1.874 55.885 54.000 0.019 0.000 0.877 18 D CB 0.687 41.496 40.800 0.016 0.000 1.187 18 D HN 1.084 nan 8.370 nan 0.000 0.451 19 G N 0.863 109.670 108.800 0.011 0.000 2.195 19 G HA2 -0.164 3.798 3.960 0.003 0.000 0.246 19 G HA3 -0.164 3.798 3.960 0.003 0.000 0.246 19 G C 0.513 175.415 174.900 0.004 0.000 0.984 19 G CA 0.194 45.298 45.100 0.006 0.000 0.633 19 G HN 0.844 nan 8.290 nan 0.000 0.525 20 A N 1.009 123.833 122.820 0.008 0.000 2.386 20 A HA 0.626 4.947 4.320 0.003 0.000 0.248 20 A C 0.865 178.441 177.584 -0.013 0.000 1.082 20 A CA -0.222 51.817 52.037 0.004 0.000 0.789 20 A CB 0.237 19.249 19.000 0.021 0.000 1.025 20 A HN 0.688 nan 8.150 nan 0.000 0.490 21 I N 2.216 122.770 120.570 -0.027 0.000 2.581 21 I HA 0.132 4.304 4.170 0.003 0.000 0.285 21 I C -0.092 175.963 176.117 -0.104 0.000 1.129 21 I CA 0.695 61.959 61.300 -0.061 0.000 1.397 21 I CB -0.467 37.491 38.000 -0.069 0.000 1.399 21 I HN 0.203 nan 8.210 nan 0.000 0.537 22 V N 7.417 127.266 119.914 -0.109 0.000 2.789 22 V HA 0.445 4.567 4.120 0.003 0.000 0.311 22 V C -0.127 175.866 176.094 -0.168 0.000 1.073 22 V CA -0.730 61.488 62.300 -0.136 0.000 0.921 22 V CB 2.841 34.632 31.823 -0.054 0.000 1.009 22 V HN 0.404 nan 8.190 nan 0.000 0.426 23 V N 3.419 123.176 119.914 -0.261 0.000 2.349 23 V HA 0.400 4.522 4.120 0.003 0.000 0.284 23 V C -0.472 175.641 176.094 0.030 0.000 1.014 23 V CA -0.657 61.539 62.300 -0.174 0.000 0.826 23 V CB 1.456 33.006 31.823 -0.454 0.000 1.009 23 V HN 0.833 nan 8.190 nan 0.000 0.431 24 D N 4.639 125.090 120.400 0.085 0.000 2.302 24 D HA 0.485 5.127 4.640 0.003 0.000 0.248 24 D C -0.285 176.118 176.300 0.172 0.000 1.094 24 D CA 0.065 54.136 54.000 0.118 0.000 0.897 24 D CB 2.424 43.267 40.800 0.071 0.000 1.200 24 D HN 0.343 nan 8.370 nan 0.000 0.429 25 I N 1.282 121.941 120.570 0.149 0.000 2.389 25 I HA 0.580 4.752 4.170 0.003 0.000 0.288 25 I C -0.054 176.054 176.117 -0.014 0.000 0.999 25 I CA -0.469 60.854 61.300 0.039 0.000 1.129 25 I CB 1.670 39.674 38.000 0.008 0.000 1.288 25 I HN 0.297 nan 8.210 nan 0.000 0.444 26 A N 4.801 127.581 122.820 -0.067 0.000 2.608 26 A HA 0.616 4.938 4.320 0.003 0.000 0.292 26 A C -0.396 177.172 177.584 -0.026 0.000 1.066 26 A CA -0.673 51.358 52.037 -0.010 0.000 0.676 26 A CB 1.343 20.358 19.000 0.026 0.000 1.277 26 A HN 0.550 nan 8.150 nan 0.000 0.413 27 K N 1.223 121.634 120.400 0.019 0.000 3.077 27 K HA -0.159 4.162 4.320 0.003 0.000 0.264 27 K C 0.191 176.795 176.600 0.006 0.000 1.008 27 K CA 1.097 57.396 56.287 0.019 0.000 0.740 27 K CB -1.374 31.133 32.500 0.013 0.000 1.273 27 K HN 1.538 nan 8.250 nan 0.000 0.477 28 M N -2.261 117.339 119.600 -0.001 0.000 2.537 28 M HA -0.269 4.212 4.480 0.003 0.000 0.205 28 M C 0.234 176.461 176.300 -0.122 0.000 0.450 28 M CA 1.941 57.235 55.300 -0.010 0.000 0.553 28 M CB -2.260 30.430 32.600 0.150 0.000 2.046 28 M HN 0.591 nan 8.290 nan 0.000 0.797 29 K N -2.026 118.216 120.400 -0.264 0.000 2.597 29 K HA 0.609 4.931 4.320 0.003 0.000 0.282 29 K C -1.432 175.000 176.600 -0.280 0.000 0.975 29 K CA -0.978 55.159 56.287 -0.251 0.000 0.867 29 K CB 1.331 33.800 32.500 -0.052 0.000 1.465 29 K HN -0.100 nan 8.250 nan 0.000 0.417 30 Y N 2.225 122.535 120.300 0.016 0.000 2.452 30 Y HA 0.129 4.680 4.550 0.002 0.000 0.348 30 Y C 1.200 177.146 175.900 0.077 0.000 0.985 30 Y CA -0.406 57.755 58.100 0.102 0.000 1.214 30 Y CB 1.167 39.748 38.460 0.201 0.000 1.136 30 Y HN 0.662 nan 8.280 nan 0.000 0.523 31 E N 1.491 121.804 120.200 0.189 0.000 2.219 31 E HA -0.127 4.225 4.350 0.003 0.000 0.198 31 E C 0.058 176.728 176.600 0.117 0.000 0.998 31 E CA 1.199 57.669 56.400 0.117 0.000 0.818 31 E CB 0.002 29.753 29.700 0.084 0.000 0.741 31 E HN 0.492 nan 8.360 nan 0.000 0.477 32 T N 2.226 116.870 114.554 0.150 0.000 3.250 32 T HA 0.227 4.579 4.350 0.003 0.000 0.391 32 T C -2.029 172.755 174.700 0.140 0.000 1.502 32 T CA -1.328 60.839 62.100 0.112 0.000 1.320 32 T CB 1.649 70.557 68.868 0.067 0.000 1.102 32 T HN -0.098 nan 8.240 nan 0.000 0.610 33 P HA -0.070 nan 4.420 nan 0.000 0.216 33 P C 0.471 177.788 177.300 0.028 0.000 1.150 33 P CA 0.877 64.025 63.100 0.079 0.000 0.837 33 P CB 0.399 32.136 31.700 0.062 0.000 0.786 34 E N -0.059 120.169 120.200 0.047 0.000 2.969 34 E HA 0.189 4.541 4.350 0.003 0.000 0.213 34 E C -0.735 175.891 176.600 0.043 0.000 1.107 34 E CA -0.479 55.934 56.400 0.021 0.000 1.007 34 E CB -0.230 29.505 29.700 0.059 0.000 1.326 34 E HN 0.063 nan 8.360 nan 0.000 0.432 35 L N 3.615 124.840 121.223 0.004 0.000 2.410 35 L HA 0.180 4.521 4.340 0.003 0.000 0.273 35 L C -0.429 176.368 176.870 -0.123 0.000 1.152 35 L CA 0.145 54.981 54.840 -0.008 0.000 0.855 35 L CB 0.426 42.464 42.059 -0.036 0.000 1.129 35 L HN 0.516 nan 8.230 nan 0.000 0.463 36 H N 4.570 123.613 119.070 -0.045 0.000 2.587 36 H HA 0.421 4.979 4.556 0.003 0.000 0.325 36 H C -0.375 174.919 175.328 -0.056 0.000 1.012 36 H CA -0.384 55.634 56.048 -0.050 0.000 1.213 36 H CB 1.847 31.589 29.762 -0.033 0.000 1.431 36 H HN 0.483 nan 8.280 nan 0.000 0.492 37 V N 0.560 120.472 119.914 -0.002 0.000 3.164 37 V HA 0.614 4.736 4.120 0.003 0.000 0.313 37 V C -0.646 175.456 176.094 0.013 0.000 1.188 37 V CA -1.075 61.221 62.300 -0.007 0.000 1.058 37 V CB 2.627 34.416 31.823 -0.055 0.000 1.110 37 V HN 0.377 nan 8.190 nan 0.000 0.453 38 K N 0.689 121.105 120.400 0.026 0.000 2.156 38 K HA 0.618 4.940 4.320 0.003 0.000 0.250 38 K C -0.715 175.921 176.600 0.061 0.000 0.955 38 K CA -0.844 55.467 56.287 0.040 0.000 0.855 38 K CB 2.064 34.584 32.500 0.034 0.000 1.101 38 K HN 0.649 nan 8.250 nan 0.000 0.434 39 V N 1.854 121.810 119.914 0.070 0.000 2.625 39 V HA 0.060 4.182 4.120 0.003 0.000 0.305 39 V C 1.545 177.686 176.094 0.079 0.000 1.055 39 V CA 1.967 64.323 62.300 0.093 0.000 1.209 39 V CB -0.301 31.569 31.823 0.078 0.000 0.877 39 V HN 1.110 nan 8.190 nan 0.000 0.489 40 G N 3.710 112.568 108.800 0.097 0.000 2.259 40 G HA2 -0.172 3.790 3.960 0.003 0.000 0.217 40 G HA3 -0.172 3.790 3.960 0.003 0.000 0.217 40 G C -0.022 174.919 174.900 0.068 0.000 1.001 40 G CA -0.042 45.097 45.100 0.064 0.000 0.627 40 G HN 0.646 nan 8.290 nan 0.000 0.501 41 D N 1.397 121.851 120.400 0.091 0.000 2.382 41 D HA 0.489 5.131 4.640 0.003 0.000 0.240 41 D C 0.252 176.629 176.300 0.129 0.000 1.146 41 D CA 0.831 54.881 54.000 0.083 0.000 0.897 41 D CB 1.003 41.841 40.800 0.064 0.000 1.197 41 D HN 0.109 nan 8.370 nan 0.000 0.432 42 T N 0.931 115.532 114.554 0.078 0.000 2.779 42 T HA 0.387 4.739 4.350 0.003 0.000 0.280 42 T C -0.054 174.681 174.700 0.059 0.000 0.987 42 T CA -0.630 61.513 62.100 0.072 0.000 0.966 42 T CB 1.277 70.152 68.868 0.011 0.000 0.933 42 T HN -0.030 nan 8.240 nan 0.000 0.442 43 V N 3.745 123.716 119.914 0.095 0.000 2.472 43 V HA 0.524 4.646 4.120 0.003 0.000 0.290 43 V C 0.308 176.312 176.094 -0.150 0.000 1.037 43 V CA -0.581 61.656 62.300 -0.105 0.000 0.908 43 V CB 1.795 33.495 31.823 -0.206 0.000 0.985 43 V HN 0.943 nan 8.190 nan 0.000 0.454 44 T N 4.401 118.825 114.554 -0.218 0.000 2.809 44 T HA 0.373 4.725 4.350 0.003 0.000 0.284 44 T C -0.740 173.893 174.700 -0.111 0.000 0.992 44 T CA -0.282 61.798 62.100 -0.032 0.000 0.957 44 T CB 0.681 69.594 68.868 0.075 0.000 0.942 44 T HN 0.568 nan 8.240 nan 0.000 0.439 45 W N 4.011 125.363 121.300 0.088 0.000 2.351 45 W HA 0.545 5.207 4.660 0.005 0.000 0.311 45 W C -0.416 176.136 176.519 0.055 0.000 1.168 45 W CA -0.866 56.540 57.345 0.103 0.000 1.200 45 W CB 0.734 30.282 29.460 0.147 0.000 1.221 45 W HN 0.431 nan 8.180 nan 0.000 0.519 46 I N 3.871 124.574 120.570 0.222 0.000 2.439 46 I HA 0.062 4.234 4.170 0.003 0.000 0.285 46 I C 0.125 176.328 176.117 0.143 0.000 1.021 46 I CA -0.792 60.577 61.300 0.116 0.000 1.091 46 I CB 1.389 39.417 38.000 0.046 0.000 1.242 46 I HN 0.243 nan 8.210 nan 0.000 0.439 47 N N 5.621 124.401 118.700 0.134 0.000 2.497 47 N HA 0.197 4.938 4.740 0.003 0.000 0.271 47 N C 0.542 176.114 175.510 0.104 0.000 1.142 47 N CA 0.020 53.161 53.050 0.150 0.000 0.965 47 N CB 0.999 39.588 38.487 0.170 0.000 1.077 47 N HN 0.386 nan 8.380 nan 0.000 0.462 48 R N 1.384 121.945 120.500 0.103 0.000 2.397 48 R HA 0.140 4.481 4.340 0.003 0.000 0.241 48 R C -0.123 176.221 176.300 0.073 0.000 0.914 48 R CA 0.115 56.259 56.100 0.073 0.000 1.071 48 R CB -0.136 30.200 30.300 0.059 0.000 1.116 48 R HN 0.787 nan 8.270 nan 0.000 0.524 49 E N -1.285 118.977 120.200 0.102 0.000 2.316 49 E HA 0.625 4.977 4.350 0.003 0.000 0.258 49 E C 0.148 176.788 176.600 0.066 0.000 0.952 49 E CA -0.483 55.969 56.400 0.087 0.000 0.818 49 E CB 1.186 30.953 29.700 0.113 0.000 1.260 49 E HN -0.177 nan 8.360 nan 0.000 0.416 50 A N 1.012 123.854 122.820 0.038 0.000 1.930 50 A HA -0.080 4.242 4.320 0.003 0.000 0.217 50 A C 1.300 178.873 177.584 -0.019 0.000 1.175 50 A CA 0.971 53.015 52.037 0.012 0.000 0.627 50 A CB -0.541 18.464 19.000 0.008 0.000 0.815 50 A HN 0.650 nan 8.150 nan 0.000 0.443 51 M N 1.360 120.941 119.600 -0.032 0.000 2.390 51 M HA 0.187 4.669 4.480 0.003 0.000 0.353 51 M C -2.693 173.407 176.300 -0.335 0.000 1.623 51 M CA -2.260 52.954 55.300 -0.142 0.000 1.065 51 M CB -0.061 32.464 32.600 -0.126 0.000 2.025 51 M HN -0.105 nan 8.290 nan 0.000 0.461 52 P HA 0.124 nan 4.420 nan 0.000 0.268 52 P C -1.254 175.780 177.300 -0.444 0.000 1.205 52 P CA 0.429 63.383 63.100 -0.244 0.000 0.771 52 P CB 0.480 32.094 31.700 -0.144 0.000 0.858 53 H N 1.598 120.658 119.070 -0.015 0.000 2.985 53 H HA 0.486 5.044 4.556 0.003 0.000 0.360 53 H C -0.103 175.178 175.328 -0.079 0.000 1.221 53 H CA -0.396 55.626 56.048 -0.044 0.000 1.121 53 H CB 2.429 32.189 29.762 -0.004 0.000 1.854 53 H HN 0.499 nan 8.280 nan 0.000 0.551 54 N N -0.553 118.169 118.700 0.037 0.000 3.243 54 N HA 0.303 5.045 4.740 0.003 0.000 0.280 54 N C -1.352 174.084 175.510 -0.123 0.000 1.545 54 N CA -0.545 52.439 53.050 -0.109 0.000 0.854 54 N CB 1.622 39.983 38.487 -0.211 0.000 1.612 54 N HN 0.329 nan 8.380 nan 0.000 0.577 55 V N -2.541 117.182 119.914 -0.318 0.000 2.555 55 V HA 0.632 4.754 4.120 0.003 0.000 0.302 55 V C -0.722 175.192 176.094 -0.301 0.000 1.038 55 V CA -0.573 61.448 62.300 -0.465 0.000 0.887 55 V CB 1.165 32.335 31.823 -1.088 0.000 0.991 55 V HN 0.926 nan 8.190 nan 0.000 0.434 56 H N 3.990 122.775 119.070 -0.476 0.000 2.823 56 H HA 0.654 5.211 4.556 0.002 0.000 0.332 56 H C -1.955 173.206 175.328 -0.277 0.000 0.980 56 H CA -0.906 54.921 56.048 -0.368 0.000 1.286 56 H CB 1.415 30.791 29.762 -0.645 0.000 1.541 56 H HN 0.670 nan 8.280 nan 0.000 0.521 57 F N 5.436 125.559 119.950 0.288 0.000 2.427 57 F HA 0.211 4.739 4.527 0.002 0.000 0.346 57 F C 0.346 176.320 175.800 0.290 0.000 1.120 57 F CA -0.827 57.320 58.000 0.246 0.000 1.033 57 F CB 1.308 40.400 39.000 0.154 0.000 1.126 57 F HN 0.287 nan 8.300 nan 0.000 0.462 58 V N 1.067 121.182 119.914 0.334 0.000 3.185 58 V HA 0.683 4.805 4.120 0.003 0.000 0.305 58 V C 0.619 176.845 176.094 0.221 0.000 1.090 58 V CA -1.256 61.190 62.300 0.244 0.000 1.107 58 V CB 0.313 32.202 31.823 0.110 0.000 1.061 58 V HN 0.942 nan 8.190 nan 0.000 0.480 59 A N 2.093 125.013 122.820 0.166 0.000 2.565 59 A HA 0.490 4.811 4.320 0.003 0.000 0.237 59 A C 1.593 179.243 177.584 0.110 0.000 1.053 59 A CA 0.633 52.742 52.037 0.120 0.000 0.755 59 A CB -0.831 18.223 19.000 0.090 0.000 0.980 59 A HN 2.820 nan 8.150 nan 0.000 0.506 60 G N 0.746 109.604 108.800 0.097 0.000 2.217 60 G HA2 -0.255 3.707 3.960 0.003 0.000 0.246 60 G HA3 -0.255 3.707 3.960 0.003 0.000 0.246 60 G C 0.877 175.856 174.900 0.131 0.000 0.990 60 G CA 0.637 45.794 45.100 0.095 0.000 0.627 60 G HN 1.197 nan 8.290 nan 0.000 0.522 61 V N 0.667 120.685 119.914 0.174 0.000 2.300 61 V HA 0.200 4.322 4.120 0.003 0.000 0.241 61 V C 2.515 178.722 176.094 0.187 0.000 1.034 61 V CA 2.071 64.530 62.300 0.265 0.000 1.021 61 V CB -0.229 31.825 31.823 0.385 0.000 0.662 61 V HN 0.355 nan 8.190 nan 0.000 0.458 62 L N -0.820 120.419 121.223 0.026 0.000 2.616 62 L HA 0.549 4.891 4.340 0.003 0.000 0.229 62 L C 0.819 177.614 176.870 -0.124 0.000 1.110 62 L CA 0.635 55.356 54.840 -0.198 0.000 0.884 62 L CB 0.285 42.108 42.059 -0.393 0.000 1.115 62 L HN 0.504 nan 8.230 nan 0.000 0.481 63 G N -1.321 107.461 108.800 -0.030 0.000 2.315 63 G HA2 0.030 3.991 3.960 0.003 0.000 0.294 63 G HA3 0.030 3.991 3.960 0.003 0.000 0.294 63 G C -0.131 174.777 174.900 0.014 0.000 1.300 63 G CA -0.562 44.526 45.100 -0.019 0.000 0.843 63 G HN -0.225 nan 8.290 nan 0.000 0.527 64 E N -0.329 119.877 120.200 0.010 0.000 2.055 64 E HA -0.163 4.189 4.350 0.003 0.000 0.209 64 E C 1.788 178.405 176.600 0.030 0.000 1.036 64 E CA 1.876 58.288 56.400 0.020 0.000 0.849 64 E CB -0.393 29.313 29.700 0.011 0.000 0.767 64 E HN 0.847 nan 8.360 nan 0.000 0.461 65 A N 0.569 123.401 122.820 0.020 0.000 2.287 65 A HA 0.514 4.836 4.320 0.003 0.000 0.273 65 A C 0.111 177.726 177.584 0.051 0.000 1.091 65 A CA 0.294 52.349 52.037 0.030 0.000 0.817 65 A CB 0.636 19.643 19.000 0.013 0.000 1.069 65 A HN 0.237 nan 8.150 nan 0.000 0.492 66 A N -0.106 122.760 122.820 0.078 0.000 2.313 66 A HA 0.552 4.874 4.320 0.003 0.000 0.261 66 A C -0.170 177.466 177.584 0.086 0.000 1.090 66 A CA -0.293 51.826 52.037 0.137 0.000 0.807 66 A CB 0.184 19.307 19.000 0.205 0.000 1.055 66 A HN 1.212 nan 8.150 nan 0.000 0.492 67 L N 1.144 122.450 121.223 0.138 0.000 2.337 67 L HA 0.369 4.711 4.340 0.003 0.000 0.269 67 L C -0.541 176.335 176.870 0.010 0.000 1.018 67 L CA -0.330 54.544 54.840 0.057 0.000 0.876 67 L CB 0.576 42.651 42.059 0.027 0.000 1.236 67 L HN 0.701 nan 8.230 nan 0.000 0.436 68 K N 4.241 124.534 120.400 -0.178 0.000 2.206 68 K HA 0.319 4.640 4.320 0.003 0.000 0.268 68 K C 0.531 176.954 176.600 -0.294 0.000 1.111 68 K CA -0.356 55.681 56.287 -0.417 0.000 0.955 68 K CB 1.022 33.240 32.500 -0.470 0.000 1.406 68 K HN 0.678 nan 8.250 nan 0.000 0.427 69 G N 3.885 112.505 108.800 -0.299 0.000 2.554 69 G HA2 0.088 4.049 3.960 0.003 0.000 0.238 69 G HA3 0.088 4.049 3.960 0.003 0.000 0.238 69 G C -2.108 172.500 174.900 -0.486 0.000 1.259 69 G CA -0.890 43.920 45.100 -0.483 0.000 0.843 69 G HN 0.311 nan 8.290 nan 0.000 0.582 70 P HA 0.085 nan 4.420 nan 0.000 0.272 70 P C -0.111 177.007 177.300 -0.304 0.000 1.223 70 P CA -0.319 62.574 63.100 -0.344 0.000 0.784 70 P CB 0.800 32.343 31.700 -0.261 0.000 0.923 71 M N 2.727 122.212 119.600 -0.192 0.000 2.227 71 M HA 0.200 4.682 4.480 0.003 0.000 0.349 71 M C 0.562 176.803 176.300 -0.097 0.000 1.443 71 M CA 0.488 55.701 55.300 -0.144 0.000 1.110 71 M CB -0.564 31.962 32.600 -0.123 0.000 1.773 71 M HN 0.372 nan 8.290 nan 0.000 0.463 72 M N 3.191 122.754 119.600 -0.062 0.000 2.180 72 M HA 0.253 4.734 4.480 0.003 0.000 0.358 72 M C 0.309 176.605 176.300 -0.006 0.000 1.233 72 M CA -0.041 55.249 55.300 -0.016 0.000 1.114 72 M CB 1.142 33.762 32.600 0.034 0.000 1.594 72 M HN 0.487 nan 8.290 nan 0.000 0.467 73 K N 1.413 121.809 120.400 -0.008 0.000 2.148 73 K HA 0.344 4.666 4.320 0.003 0.000 0.239 73 K C -0.285 176.323 176.600 0.014 0.000 1.018 73 K CA -0.852 55.432 56.287 -0.006 0.000 0.923 73 K CB 0.781 33.276 32.500 -0.009 0.000 1.117 73 K HN 0.435 nan 8.250 nan 0.000 0.477 74 K N 1.754 122.165 120.400 0.018 0.000 2.511 74 K HA -0.156 4.166 4.320 0.003 0.000 0.280 74 K C -0.556 176.057 176.600 0.022 0.000 1.008 74 K CA 0.698 57.003 56.287 0.030 0.000 1.050 74 K CB 0.243 32.759 32.500 0.027 0.000 0.889 74 K HN 0.485 nan 8.250 nan 0.000 0.484 75 E N 0.855 121.069 120.200 0.025 0.000 3.070 75 E HA -0.234 4.118 4.350 0.003 0.000 0.285 75 E C -0.941 175.650 176.600 -0.016 0.000 0.972 75 E CA 1.059 57.465 56.400 0.011 0.000 0.915 75 E CB -1.368 28.341 29.700 0.016 0.000 1.466 75 E HN 0.724 nan 8.360 nan 0.000 0.432 76 Q N -0.734 119.051 119.800 -0.025 0.000 2.215 76 Q HA 0.769 5.110 4.340 0.003 0.000 0.256 76 Q C -0.164 175.749 176.000 -0.146 0.000 0.972 76 Q CA -0.129 55.626 55.803 -0.080 0.000 0.889 76 Q CB 2.194 30.910 28.738 -0.037 0.000 1.281 76 Q HN 0.188 nan 8.270 nan 0.000 0.456 77 A N 1.352 123.939 122.820 -0.387 0.000 2.469 77 A HA 0.716 5.037 4.320 0.003 0.000 0.299 77 A C -2.092 175.249 177.584 -0.406 0.000 1.098 77 A CA -0.447 51.299 52.037 -0.485 0.000 0.737 77 A CB 1.470 19.969 19.000 -0.836 0.000 1.312 77 A HN 0.662 nan 8.150 nan 0.000 0.414 78 Y N 0.488 120.711 120.300 -0.128 0.000 2.433 78 Y HA 0.607 5.159 4.550 0.003 0.000 0.337 78 Y C -0.476 175.635 175.900 0.352 0.000 1.026 78 Y CA -0.470 57.720 58.100 0.150 0.000 1.037 78 Y CB 2.199 40.727 38.460 0.113 0.000 1.245 78 Y HN 0.682 nan 8.280 nan 0.000 0.443 79 S N 5.542 121.162 115.700 -0.133 0.000 2.607 79 S HA 0.819 5.291 4.470 0.003 0.000 0.303 79 S C -1.441 172.988 174.600 -0.286 0.000 1.086 79 S CA -0.837 57.341 58.200 -0.036 0.000 0.995 79 S CB 1.648 64.892 63.200 0.074 0.000 1.084 79 S HN 0.582 nan 8.310 nan 0.000 0.507 80 L N 1.607 122.788 121.223 -0.069 0.000 2.464 80 L HA 0.456 4.798 4.340 0.003 0.000 0.266 80 L C -0.842 175.857 176.870 -0.286 0.000 0.965 80 L CA -0.541 54.142 54.840 -0.261 0.000 0.833 80 L CB 2.509 44.389 42.059 -0.299 0.000 1.296 80 L HN 0.555 nan 8.230 nan 0.000 0.405 81 T N 2.545 116.887 114.554 -0.353 0.000 2.749 81 T HA 0.513 4.865 4.350 0.003 0.000 0.287 81 T C -0.496 173.983 174.700 -0.369 0.000 0.970 81 T CA -0.192 61.781 62.100 -0.213 0.000 0.980 81 T CB 0.314 69.103 68.868 -0.132 0.000 0.924 81 T HN 0.079 nan 8.240 nan 0.000 0.456 82 F N 2.564 122.477 119.950 -0.061 0.000 2.411 82 F HA 0.290 4.819 4.527 0.003 0.000 0.355 82 F C 1.914 177.690 175.800 -0.039 0.000 1.117 82 F CA -0.869 57.088 58.000 -0.073 0.000 1.139 82 F CB 1.039 40.037 39.000 -0.003 0.000 1.120 82 F HN 0.608 nan 8.300 nan 0.000 0.493 83 T N -1.560 113.019 114.554 0.040 0.000 3.060 83 T HA 0.268 4.620 4.350 0.003 0.000 0.249 83 T C 0.246 174.990 174.700 0.073 0.000 1.079 83 T CA 0.016 62.136 62.100 0.034 0.000 1.013 83 T CB -0.137 68.714 68.868 -0.028 0.000 0.975 83 T HN 0.530 nan 8.240 nan 0.000 0.518 84 E N 0.491 120.769 120.200 0.131 0.000 2.340 84 E HA 0.659 5.010 4.350 0.003 0.000 0.273 84 E C -0.901 175.862 176.600 0.271 0.000 0.891 84 E CA -1.174 55.325 56.400 0.166 0.000 0.757 84 E CB 2.332 32.123 29.700 0.152 0.000 1.231 84 E HN 0.309 nan 8.360 nan 0.000 0.439 85 A N 1.383 124.315 122.820 0.188 0.000 2.346 85 A HA 0.747 5.069 4.320 0.003 0.000 0.252 85 A C 0.521 178.183 177.584 0.131 0.000 1.089 85 A CA 0.812 52.938 52.037 0.148 0.000 0.797 85 A CB 0.319 19.363 19.000 0.074 0.000 1.047 85 A HN 0.761 nan 8.150 nan 0.000 0.494 86 G N -1.139 107.630 108.800 -0.051 0.000 2.361 86 G HA2 0.409 4.371 3.960 0.003 0.000 0.331 86 G HA3 0.409 4.371 3.960 0.003 0.000 0.331 86 G C -0.721 173.768 174.900 -0.684 0.000 1.324 86 G CA -0.262 44.652 45.100 -0.310 0.000 0.984 86 G HN 1.118 nan 8.290 nan 0.000 0.586 87 T N 1.066 115.189 114.554 -0.719 0.000 2.770 87 T HA 0.612 4.964 4.350 0.003 0.000 0.283 87 T C -1.280 173.044 174.700 -0.626 0.000 0.988 87 T CA -0.026 61.727 62.100 -0.578 0.000 0.957 87 T CB 0.756 69.467 68.868 -0.263 0.000 0.930 87 T HN 0.451 nan 8.240 nan 0.000 0.443 88 Y N 1.808 122.197 120.300 0.148 0.000 2.345 88 Y HA 0.423 4.974 4.550 0.003 0.000 0.331 88 Y C 0.230 176.352 175.900 0.370 0.000 0.959 88 Y CA -1.697 56.596 58.100 0.320 0.000 1.204 88 Y CB 0.391 39.140 38.460 0.481 0.000 1.135 88 Y HN 0.575 nan 8.280 nan 0.000 0.477 89 D N 2.696 123.299 120.400 0.339 0.000 2.283 89 D HA 0.439 5.081 4.640 0.003 0.000 0.248 89 D C -0.728 175.618 176.300 0.076 0.000 1.072 89 D CA -0.021 54.057 54.000 0.130 0.000 0.929 89 D CB 0.903 41.717 40.800 0.023 0.000 1.182 89 D HN 0.511 nan 8.370 nan 0.000 0.433 90 Y N -2.341 117.790 120.300 -0.281 0.000 2.670 90 Y HA 0.612 5.163 4.550 0.002 0.000 0.334 90 Y C -0.993 174.763 175.900 -0.240 0.000 1.185 90 Y CA -1.206 56.553 58.100 -0.568 0.000 1.053 90 Y CB 1.233 38.813 38.460 -1.467 0.000 1.298 90 Y HN 0.584 nan 8.280 nan 0.000 0.459 91 H N -0.429 118.557 119.070 -0.139 0.000 2.933 91 H HA 0.551 5.109 4.556 0.002 0.000 0.310 91 H C -1.587 173.810 175.328 0.115 0.000 1.351 91 H CA -1.365 54.670 56.048 -0.022 0.000 1.137 91 H CB 1.519 31.211 29.762 -0.116 0.000 1.853 91 H HN 1.086 nan 8.280 nan 0.000 0.539 92 C N 2.355 121.653 119.300 -0.004 0.000 2.285 92 C HA 0.279 4.741 4.460 0.003 0.000 0.335 92 C C 1.867 176.763 174.990 -0.156 0.000 1.267 92 C CA 0.445 59.406 59.018 -0.094 0.000 1.762 92 C CB -0.563 27.156 27.740 -0.034 0.000 2.365 92 C HN 0.876 nan 8.230 nan 0.000 0.527 93 T N 6.006 120.449 114.554 -0.186 0.000 2.620 93 T HA -0.136 4.216 4.350 0.003 0.000 0.267 93 T C -0.644 174.043 174.700 -0.022 0.000 1.044 93 T CA 2.580 64.686 62.100 0.010 0.000 1.161 93 T CB -0.860 68.008 68.868 0.001 0.000 0.862 93 T HN 0.812 nan 8.240 nan 0.000 0.438 94 P HA 0.024 nan 4.420 nan 0.000 0.240 94 P C -0.350 176.869 177.300 -0.135 0.000 1.190 94 P CA 0.940 63.894 63.100 -0.244 0.000 0.781 94 P CB -0.073 31.363 31.700 -0.440 0.000 0.931 95 H N -0.217 118.795 119.070 -0.095 0.000 2.348 95 H HA 0.295 4.853 4.556 0.003 0.000 0.232 95 H C -1.969 173.052 175.328 -0.512 0.000 1.419 95 H CA -2.183 53.599 56.048 -0.443 0.000 1.416 95 H CB 0.877 30.206 29.762 -0.722 0.000 1.510 95 H HN -0.007 nan 8.280 nan 0.000 0.507 96 P HA -0.236 nan 4.420 nan 0.000 0.218 96 P C 1.119 178.422 177.300 0.006 0.000 1.146 96 P CA 1.159 64.290 63.100 0.051 0.000 0.813 96 P CB -0.111 31.627 31.700 0.063 0.000 0.778 97 F N -3.085 116.921 119.950 0.093 0.000 2.502 97 F HA 0.120 4.649 4.527 0.003 0.000 0.298 97 F C 0.985 176.819 175.800 0.057 0.000 1.111 97 F CA -0.001 58.029 58.000 0.050 0.000 1.445 97 F CB -1.530 37.487 39.000 0.029 0.000 1.081 97 F HN -0.214 nan 8.300 nan 0.000 0.558 98 M N 2.256 121.628 119.600 -0.380 0.000 2.108 98 M HA 0.346 4.827 4.480 0.003 0.000 0.347 98 M C -0.406 175.950 176.300 0.093 0.000 1.326 98 M CA 0.496 55.676 55.300 -0.201 0.000 1.126 98 M CB 0.819 33.155 32.600 -0.440 0.000 1.606 98 M HN 0.075 nan 8.290 nan 0.000 0.462 99 R N 1.377 121.957 120.500 0.134 0.000 2.795 99 R HA 0.881 5.223 4.340 0.003 0.000 0.275 99 R C -0.430 175.785 176.300 -0.142 0.000 0.981 99 R CA -0.832 55.271 56.100 0.005 0.000 0.917 99 R CB 2.538 32.808 30.300 -0.051 0.000 1.202 99 R HN 0.825 nan 8.270 nan 0.000 0.469 100 G N 0.677 109.031 108.800 -0.744 0.000 2.645 100 G HA2 0.560 4.522 3.960 0.003 0.000 0.292 100 G HA3 0.560 4.522 3.960 0.003 0.000 0.292 100 G C -1.827 172.495 174.900 -0.964 0.000 1.415 100 G CA -0.826 43.724 45.100 -0.917 0.000 0.785 100 G HN 0.522 nan 8.290 nan 0.000 0.483 101 K N -1.613 118.574 120.400 -0.355 0.000 2.551 101 K HA 0.742 5.063 4.320 0.003 0.000 0.269 101 K C -1.809 174.898 176.600 0.178 0.000 0.949 101 K CA -0.949 55.337 56.287 -0.001 0.000 0.849 101 K CB 2.411 34.871 32.500 -0.066 0.000 1.411 101 K HN 0.422 nan 8.250 nan 0.000 0.432 102 V N 1.887 121.929 119.914 0.214 0.000 2.444 102 V HA 0.304 4.425 4.120 0.003 0.000 0.294 102 V C -0.786 175.208 176.094 -0.166 0.000 1.022 102 V CA -0.898 61.398 62.300 -0.006 0.000 0.850 102 V CB 1.677 33.413 31.823 -0.145 0.000 0.992 102 V HN 0.613 nan 8.190 nan 0.000 0.426 103 V N 6.032 125.759 119.914 -0.312 0.000 2.334 103 V HA 0.291 4.413 4.120 0.003 0.000 0.267 103 V C 0.085 176.050 176.094 -0.215 0.000 1.040 103 V CA -0.457 61.639 62.300 -0.339 0.000 0.866 103 V CB 1.397 32.858 31.823 -0.603 0.000 1.019 103 V HN 0.629 nan 8.190 nan 0.000 0.468 104 V N 5.655 125.486 119.914 -0.139 0.000 2.406 104 V HA 0.412 4.534 4.120 0.003 0.000 0.272 104 V C 0.254 176.354 176.094 0.010 0.000 1.043 104 V CA -0.331 61.955 62.300 -0.023 0.000 0.915 104 V CB 0.902 32.813 31.823 0.147 0.000 0.988 104 V HN 0.919 nan 8.190 nan 0.000 0.466 105 E N 0.000 120.217 120.200 0.028 0.000 2.725 105 E HA 0.000 4.352 4.350 0.003 0.000 0.291 105 E CA 0.000 56.422 56.400 0.037 0.000 0.976 105 E CB 0.000 29.729 29.700 0.049 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440