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 3fjs_1_B DATA FIRST_RESID 4 DATA SEQUENCE PHLSSGEVAS VLPLGKQLTQ TPSAALFKEH RLEVXRXVLP AGKQVGSHSV DATA SEQUENCE AGPSTIQCLE GEVEIGVDGA QRRLHQGDLL YLGAGAAHDV NAITNTSLLV DATA SEQUENCE TVVLV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.509 177.300 0.349 0.000 1.155 4 P CA 0.000 63.178 63.100 0.129 0.000 0.800 4 P CB 0.000 31.761 31.700 0.102 0.000 0.726 5 H N -0.006 119.100 119.070 0.060 0.000 2.768 5 H HA 0.518 5.074 4.556 0.000 0.000 0.371 5 H C 0.150 175.533 175.328 0.092 0.000 1.151 5 H CA -0.624 55.481 56.048 0.096 0.000 1.165 5 H CB 1.678 31.503 29.762 0.105 0.000 1.722 5 H HN 0.067 nan 8.280 nan 0.000 0.543 6 L N 1.533 122.879 121.223 0.204 0.000 2.397 6 L HA 0.323 4.663 4.340 0.000 0.000 0.271 6 L C 0.479 177.369 176.870 0.033 0.000 1.148 6 L CA -0.070 54.828 54.840 0.096 0.000 0.825 6 L CB 0.621 42.715 42.059 0.059 0.000 1.117 6 L HN 0.468 nan 8.230 nan 0.000 0.456 7 S N 0.487 116.180 115.700 -0.012 0.000 2.745 7 S HA 0.249 4.720 4.470 0.000 0.000 0.292 7 S C -0.140 174.394 174.600 -0.111 0.000 1.133 7 S CA -0.627 57.545 58.200 -0.047 0.000 0.998 7 S CB 1.776 64.968 63.200 -0.012 0.000 1.087 7 S HN 0.669 nan 8.310 nan 0.000 0.551 8 S N 0.081 115.713 115.700 -0.114 0.000 2.546 8 S HA 0.384 4.854 4.470 0.000 0.000 0.290 8 S C 1.313 175.862 174.600 -0.085 0.000 1.290 8 S CA 0.892 59.017 58.200 -0.126 0.000 1.069 8 S CB -0.565 62.579 63.200 -0.094 0.000 0.846 8 S HN 1.396 nan 8.310 nan 0.000 0.495 9 G N 3.420 112.167 108.800 -0.087 0.000 2.176 9 G HA2 -0.193 3.767 3.960 0.000 0.000 0.253 9 G HA3 -0.193 3.767 3.960 0.000 0.000 0.253 9 G C -0.129 174.746 174.900 -0.043 0.000 0.979 9 G CA 0.360 45.427 45.100 -0.055 0.000 0.641 9 G HN 0.706 nan 8.290 nan 0.000 0.530 10 E N -0.577 119.592 120.200 -0.051 0.000 2.250 10 E HA 0.629 4.980 4.350 0.000 0.000 0.269 10 E C -0.313 176.279 176.600 -0.014 0.000 1.018 10 E CA -0.704 55.682 56.400 -0.024 0.000 0.873 10 E CB 2.321 32.014 29.700 -0.012 0.000 1.134 10 E HN 0.138 nan 8.360 nan 0.000 0.403 11 V N 0.827 120.746 119.914 0.008 0.000 2.735 11 V HA 0.681 4.801 4.120 0.000 0.000 0.310 11 V C -0.634 175.481 176.094 0.034 0.000 1.061 11 V CA -0.750 61.562 62.300 0.020 0.000 0.913 11 V CB 1.688 33.520 31.823 0.013 0.000 1.005 11 V HN 0.779 nan 8.190 nan 0.000 0.428 12 A N 2.243 125.090 122.820 0.045 0.000 2.401 12 A HA 0.822 5.142 4.320 0.000 0.000 0.310 12 A C -0.336 177.270 177.584 0.036 0.000 1.075 12 A CA -0.547 51.517 52.037 0.046 0.000 0.746 12 A CB 1.928 20.965 19.000 0.062 0.000 1.277 12 A HN 0.805 nan 8.150 nan 0.000 0.425 13 S N 0.693 116.410 115.700 0.028 0.000 2.475 13 S HA 0.397 4.867 4.470 0.000 0.000 0.281 13 S C 0.384 174.996 174.600 0.020 0.000 1.198 13 S CA 0.040 58.253 58.200 0.023 0.000 1.063 13 S CB 0.528 63.739 63.200 0.018 0.000 0.972 13 S HN 1.742 nan 8.310 nan 0.000 0.486 14 V N 4.613 124.539 119.914 0.019 0.000 3.099 14 V HA 0.481 4.601 4.120 0.000 0.000 0.356 14 V C 0.231 176.333 176.094 0.012 0.000 1.364 14 V CA -0.438 61.871 62.300 0.014 0.000 1.229 14 V CB -0.968 30.863 31.823 0.013 0.000 1.227 14 V HN 0.723 nan 8.190 nan 0.000 0.493 15 L N 1.531 122.761 121.223 0.013 0.000 2.482 15 L HA 0.297 4.637 4.340 0.000 0.000 0.273 15 L C -1.702 175.174 176.870 0.010 0.000 1.228 15 L CA -1.236 53.611 54.840 0.012 0.000 0.827 15 L CB 0.106 42.172 42.059 0.011 0.000 1.099 15 L HN 0.193 nan 8.230 nan 0.000 0.494 16 P HA -0.024 nan 4.420 nan 0.000 0.264 16 P C 0.441 177.746 177.300 0.009 0.000 1.183 16 P CA 0.183 63.289 63.100 0.009 0.000 0.763 16 P CB 0.492 32.199 31.700 0.011 0.000 0.807 17 L N 2.028 123.256 121.223 0.007 0.000 2.179 17 L HA 0.012 4.352 4.340 0.000 0.000 0.208 17 L C 1.930 178.804 176.870 0.007 0.000 1.096 17 L CA 1.315 56.159 54.840 0.007 0.000 0.779 17 L CB -1.071 40.991 42.059 0.006 0.000 0.922 17 L HN 0.745 nan 8.230 nan 0.000 0.443 18 G N 1.642 110.446 108.800 0.007 0.000 2.629 18 G HA2 -0.475 3.485 3.960 0.000 0.000 0.313 18 G HA3 -0.475 3.485 3.960 0.000 0.000 0.313 18 G C 0.958 175.861 174.900 0.006 0.000 1.217 18 G CA 0.801 45.905 45.100 0.007 0.000 0.994 18 G HN 0.479 nan 8.290 nan 0.000 0.549 19 K N 0.331 120.734 120.400 0.006 0.000 2.280 19 K HA -0.031 4.289 4.320 0.000 0.000 0.202 19 K C 1.898 178.501 176.600 0.005 0.000 1.047 19 K CA 2.002 58.292 56.287 0.005 0.000 0.942 19 K CB -0.076 32.427 32.500 0.005 0.000 0.739 19 K HN 0.448 nan 8.250 nan 0.000 0.457 20 Q N 0.991 120.794 119.800 0.005 0.000 2.444 20 Q HA 0.053 4.393 4.340 0.000 0.000 0.206 20 Q C 1.957 177.960 176.000 0.005 0.000 0.948 20 Q CA 0.322 56.128 55.803 0.005 0.000 0.946 20 Q CB -0.138 28.604 28.738 0.006 0.000 1.027 20 Q HN 0.407 nan 8.270 nan 0.000 0.513 21 L N 1.455 122.680 121.223 0.004 0.000 2.042 21 L HA -0.219 4.121 4.340 0.000 0.000 0.210 21 L C 2.201 179.073 176.870 0.002 0.000 1.076 21 L CA 2.039 56.881 54.840 0.003 0.000 0.749 21 L CB -0.430 41.630 42.059 0.002 0.000 0.893 21 L HN 0.311 nan 8.230 nan 0.000 0.432 22 T N -3.857 110.698 114.554 0.002 0.000 3.007 22 T HA -0.163 4.187 4.350 0.000 0.000 0.270 22 T C 1.485 176.186 174.700 0.002 0.000 1.107 22 T CA 1.232 63.333 62.100 0.001 0.000 1.118 22 T CB -0.183 68.686 68.868 0.001 0.000 0.889 22 T HN 0.444 nan 8.240 nan 0.000 0.506 23 Q N 0.795 120.597 119.800 0.003 0.000 2.282 23 Q HA 0.254 4.595 4.340 0.000 0.000 0.206 23 Q C 0.023 176.026 176.000 0.005 0.000 0.878 23 Q CA 0.238 56.043 55.803 0.004 0.000 0.944 23 Q CB 0.750 29.491 28.738 0.004 0.000 1.100 23 Q HN 0.380 nan 8.270 nan 0.000 0.509 24 T N 3.452 118.008 114.554 0.004 0.000 2.743 24 T HA 0.364 4.714 4.350 0.000 0.000 0.292 24 T C -2.417 172.285 174.700 0.004 0.000 0.972 24 T CA -1.462 60.642 62.100 0.005 0.000 0.967 24 T CB 1.220 70.091 68.868 0.006 0.000 0.926 24 T HN 0.012 nan 8.240 nan 0.000 0.459 25 P HA 0.299 nan 4.420 nan 0.000 0.276 25 P C -0.309 176.993 177.300 0.003 0.000 1.252 25 P CA -0.575 62.527 63.100 0.004 0.000 0.802 25 P CB 0.682 32.386 31.700 0.006 0.000 1.035 26 S N -0.202 115.498 115.700 -0.001 0.000 2.568 26 S HA 0.437 4.908 4.470 0.000 0.000 0.282 26 S C 0.294 174.894 174.600 -0.000 0.000 1.338 26 S CA 0.210 58.408 58.200 -0.004 0.000 1.045 26 S CB -0.172 63.023 63.200 -0.009 0.000 0.873 26 S HN 0.765 nan 8.310 nan 0.000 0.516 27 A N 1.214 124.029 122.820 -0.007 0.000 2.574 27 A HA 0.751 5.071 4.320 0.000 0.000 0.297 27 A C -0.639 176.921 177.584 -0.040 0.000 1.062 27 A CA -0.571 51.466 52.037 0.000 0.000 0.686 27 A CB 0.974 19.985 19.000 0.018 0.000 1.285 27 A HN 1.042 nan 8.150 nan 0.000 0.403 28 A N 1.273 124.060 122.820 -0.055 0.000 2.409 28 A HA 0.545 4.865 4.320 0.000 0.000 0.262 28 A C 0.867 178.283 177.584 -0.280 0.000 1.113 28 A CA -0.404 51.514 52.037 -0.200 0.000 0.790 28 A CB -0.088 18.763 19.000 -0.250 0.000 1.046 28 A HN 0.917 nan 8.150 nan 0.000 0.496 29 L N 1.323 122.385 121.223 -0.267 0.000 2.095 29 L HA 0.125 4.465 4.340 0.000 0.000 0.204 29 L C 0.409 177.208 176.870 -0.117 0.000 1.080 29 L CA 1.540 56.304 54.840 -0.128 0.000 0.759 29 L CB -0.814 41.222 42.059 -0.038 0.000 0.914 29 L HN 0.895 nan 8.230 nan 0.000 0.439 30 F N -2.107 117.644 119.950 -0.332 0.000 2.744 30 F HA 0.562 5.089 4.527 0.000 0.000 0.311 30 F C -1.248 174.438 175.800 -0.191 0.000 1.144 30 F CA -1.534 56.274 58.000 -0.319 0.000 0.938 30 F CB 1.166 40.107 39.000 -0.098 0.000 1.292 30 F HN -0.322 nan 8.300 nan 0.000 0.444 31 K N 1.981 122.461 120.400 0.134 0.000 2.541 31 K HA 0.496 4.816 4.320 0.000 0.000 0.250 31 K C -1.390 175.374 176.600 0.272 0.000 0.950 31 K CA -0.681 55.679 56.287 0.123 0.000 0.805 31 K CB 2.788 35.346 32.500 0.096 0.000 1.166 31 K HN 0.852 nan 8.250 nan 0.000 0.430 32 E N -0.090 120.275 120.200 0.274 0.000 2.431 32 E HA 0.213 4.564 4.350 0.000 0.000 0.268 32 E C 0.576 177.294 176.600 0.195 0.000 0.953 32 E CA -0.724 55.820 56.400 0.240 0.000 0.810 32 E CB 0.680 30.526 29.700 0.243 0.000 1.369 32 E HN 0.496 nan 8.360 nan 0.000 0.440 33 H N 0.140 119.265 119.070 0.091 0.000 2.390 33 H HA -0.019 4.537 4.556 0.000 0.000 0.298 33 H C 1.054 176.420 175.328 0.063 0.000 1.106 33 H CA 2.295 58.382 56.048 0.066 0.000 1.297 33 H CB 0.368 30.160 29.762 0.050 0.000 1.375 33 H HN 0.432 nan 8.280 nan 0.000 0.509 34 R N -1.108 119.366 120.500 -0.043 0.000 2.437 34 R HA 0.278 4.618 4.340 0.000 0.000 0.257 34 R C -0.821 175.479 176.300 0.001 0.000 0.927 34 R CA -0.076 55.969 56.100 -0.092 0.000 1.078 34 R CB 0.895 31.187 30.300 -0.014 0.000 1.161 34 R HN 0.136 nan 8.270 nan 0.000 0.529 35 L N 0.593 121.855 121.223 0.065 0.000 2.592 35 L HA 0.301 4.641 4.340 0.000 0.000 0.258 35 L C -1.823 175.065 176.870 0.031 0.000 0.926 35 L CA -0.375 54.517 54.840 0.087 0.000 0.885 35 L CB 2.186 44.380 42.059 0.224 0.000 1.380 35 L HN -0.072 nan 8.230 nan 0.000 0.415 36 E N 3.665 123.786 120.200 -0.132 0.000 2.234 36 E HA 0.730 5.080 4.350 0.000 0.000 0.266 36 E C -1.389 174.923 176.600 -0.479 0.000 0.877 36 E CA -0.776 55.437 56.400 -0.313 0.000 0.758 36 E CB 2.891 32.494 29.700 -0.161 0.000 1.170 36 E HN 0.367 nan 8.360 nan 0.000 0.415 42 L N 6.909 128.129 121.223 -0.005 0.000 2.349 42 L HA 0.608 4.948 4.340 0.000 0.000 0.278 42 L C -2.349 174.518 176.870 -0.006 0.000 0.996 42 L CA -1.674 53.163 54.840 -0.005 0.000 0.825 42 L CB 2.850 44.906 42.059 -0.004 0.000 1.243 42 L HN 0.372 nan 8.230 nan 0.000 0.412 43 P HA 0.111 nan 4.420 nan 0.000 0.274 43 P C -0.386 176.910 177.300 -0.007 0.000 1.231 43 P CA -0.409 62.688 63.100 -0.006 0.000 0.790 43 P CB 1.002 32.699 31.700 -0.005 0.000 0.951 44 A N 1.715 124.531 122.820 -0.007 0.000 2.598 44 A HA 0.314 4.634 4.320 0.000 0.000 0.239 44 A C 1.580 179.160 177.584 -0.008 0.000 1.032 44 A CA 1.100 53.132 52.037 -0.009 0.000 0.760 44 A CB -1.706 17.290 19.000 -0.007 0.000 0.946 44 A HN 0.932 nan 8.150 nan 0.000 0.512 45 G N 1.225 110.020 108.800 -0.009 0.000 2.241 45 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 45 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 45 G C 0.478 175.374 174.900 -0.007 0.000 0.998 45 G CA 0.748 45.843 45.100 -0.007 0.000 0.621 45 G HN 1.253 nan 8.290 nan 0.000 0.519 46 K N 1.973 122.369 120.400 -0.007 0.000 2.484 46 K HA 0.418 4.738 4.320 0.000 0.000 0.280 46 K C 0.469 177.066 176.600 -0.005 0.000 1.013 46 K CA 0.555 56.838 56.287 -0.007 0.000 1.029 46 K CB 0.142 32.638 32.500 -0.008 0.000 0.902 46 K HN 0.532 nan 8.250 nan 0.000 0.481 47 Q N 2.305 122.101 119.800 -0.006 0.000 2.342 47 Q HA 0.525 4.865 4.340 0.000 0.000 0.267 47 Q C -1.162 174.834 176.000 -0.007 0.000 1.038 47 Q CA -1.341 54.461 55.803 -0.002 0.000 0.832 47 Q CB 2.363 31.099 28.738 -0.003 0.000 1.323 47 Q HN 0.321 nan 8.270 nan 0.000 0.448 48 V N 1.278 121.195 119.914 0.005 0.000 2.487 48 V HA 0.480 4.600 4.120 0.000 0.000 0.298 48 V C 0.480 176.587 176.094 0.022 0.000 1.028 48 V CA -0.783 61.511 62.300 -0.011 0.000 0.860 48 V CB 1.490 33.308 31.823 -0.007 0.000 0.991 48 V HN 0.924 nan 8.190 nan 0.000 0.427 49 G N 2.219 111.019 108.800 -0.001 0.000 2.699 49 G HA2 0.260 4.220 3.960 0.000 0.000 0.246 49 G HA3 0.260 4.220 3.960 0.000 0.000 0.246 49 G C 0.349 175.307 174.900 0.097 0.000 1.219 49 G CA -0.085 45.029 45.100 0.024 0.000 0.866 49 G HN 0.771 nan 8.290 nan 0.000 0.572 50 S N 0.720 116.443 115.700 0.038 0.000 2.544 50 S HA 0.289 4.759 4.470 0.000 0.000 0.290 50 S C 0.102 174.715 174.600 0.022 0.000 1.276 50 S CA -0.157 58.035 58.200 -0.012 0.000 1.075 50 S CB -0.462 62.719 63.200 -0.031 0.000 0.849 50 S HN 0.943 nan 8.310 nan 0.000 0.494 51 H N 0.827 119.750 119.070 -0.245 0.000 2.932 51 H HA 0.683 5.239 4.556 0.000 0.000 0.307 51 H C -1.490 173.666 175.328 -0.286 0.000 1.391 51 H CA -0.945 54.970 56.048 -0.222 0.000 1.130 51 H CB 0.671 30.311 29.762 -0.202 0.000 1.836 51 H HN 0.502 nan 8.280 nan 0.000 0.522 52 S N -0.017 115.587 115.700 -0.160 0.000 2.638 52 S HA 0.602 5.072 4.470 0.000 0.000 0.274 52 S C -0.370 174.268 174.600 0.064 0.000 1.157 52 S CA -0.305 57.845 58.200 -0.082 0.000 0.826 52 S CB 2.020 65.199 63.200 -0.034 0.000 1.139 52 S HN 0.867 nan 8.310 nan 0.000 0.474 53 V N -1.287 118.678 119.914 0.084 0.000 2.914 53 V HA 0.941 5.061 4.120 0.000 0.000 0.314 53 V C 0.866 176.981 176.094 0.034 0.000 1.084 53 V CA -0.491 61.852 62.300 0.071 0.000 0.963 53 V CB 1.083 32.959 31.823 0.089 0.000 1.025 53 V HN 1.087 nan 8.190 nan 0.000 0.432 54 A N 2.448 125.282 122.820 0.024 0.000 2.015 54 A HA 0.419 4.739 4.320 0.000 0.000 0.219 54 A C 1.332 178.921 177.584 0.008 0.000 1.163 54 A CA 1.318 53.363 52.037 0.012 0.000 0.646 54 A CB -0.829 18.176 19.000 0.009 0.000 0.806 54 A HN 1.552 nan 8.150 nan 0.000 0.448 55 G N -0.888 107.917 108.800 0.010 0.000 2.521 55 G HA2 0.529 4.489 3.960 0.000 0.000 0.323 55 G HA3 0.529 4.489 3.960 0.000 0.000 0.323 55 G C -2.802 172.106 174.900 0.014 0.000 1.211 55 G CA -1.597 43.509 45.100 0.011 0.000 0.979 55 G HN 0.130 nan 8.290 nan 0.000 0.490 56 P HA 0.272 nan 4.420 nan 0.000 0.274 56 P C -0.410 176.921 177.300 0.051 0.000 1.246 56 P CA -0.135 63.000 63.100 0.059 0.000 0.795 56 P CB 1.518 33.321 31.700 0.172 0.000 1.006 57 S N -0.922 114.803 115.700 0.041 0.000 2.596 57 S HA 0.732 5.202 4.470 0.000 0.000 0.270 57 S C -0.801 173.827 174.600 0.047 0.000 1.155 57 S CA -0.646 57.566 58.200 0.020 0.000 0.827 57 S CB 1.306 64.485 63.200 -0.035 0.000 1.130 57 S HN 0.676 nan 8.310 nan 0.000 0.467 58 T N -0.956 113.613 114.554 0.025 0.000 2.893 58 T HA 0.755 5.105 4.350 0.000 0.000 0.293 58 T C -0.826 173.866 174.700 -0.014 0.000 1.027 58 T CA -0.752 61.365 62.100 0.029 0.000 0.988 58 T CB 0.768 69.665 68.868 0.049 0.000 1.043 58 T HN 0.690 nan 8.240 nan 0.000 0.461 59 I N 2.365 122.921 120.570 -0.023 0.000 2.418 59 I HA 0.394 4.564 4.170 0.000 0.000 0.287 59 I C -0.166 175.947 176.117 -0.007 0.000 1.008 59 I CA -0.727 60.559 61.300 -0.023 0.000 1.104 59 I CB 2.029 40.005 38.000 -0.040 0.000 1.264 59 I HN 0.648 nan 8.210 nan 0.000 0.438 60 Q N 5.690 125.489 119.800 -0.002 0.000 2.333 60 Q HA 0.314 4.655 4.340 0.000 0.000 0.265 60 Q C -1.030 174.972 176.000 0.004 0.000 0.989 60 Q CA -0.600 55.205 55.803 0.004 0.000 0.842 60 Q CB 2.098 30.840 28.738 0.006 0.000 1.262 60 Q HN 0.810 nan 8.270 nan 0.000 0.451 61 C N 6.584 125.888 119.300 0.007 0.000 2.416 61 C HA 0.277 4.737 4.460 0.000 0.000 0.355 61 C C 1.365 176.362 174.990 0.011 0.000 1.211 61 C CA -0.416 58.605 59.018 0.005 0.000 1.699 61 C CB -1.324 26.418 27.740 0.003 0.000 2.310 61 C HN 1.048 nan 8.230 nan 0.000 0.539 62 L N 4.285 125.512 121.223 0.007 0.000 2.270 62 L HA 0.191 4.531 4.340 0.000 0.000 0.210 62 L C 1.222 178.099 176.870 0.013 0.000 1.104 62 L CA 0.812 55.658 54.840 0.010 0.000 0.804 62 L CB -0.345 41.718 42.059 0.007 0.000 0.937 62 L HN 0.847 nan 8.230 nan 0.000 0.450 63 E N -1.669 118.537 120.200 0.010 0.000 2.409 63 E HA 0.487 4.837 4.350 0.000 0.000 0.280 63 E C -0.229 176.372 176.600 0.002 0.000 1.079 63 E CA -0.410 55.997 56.400 0.012 0.000 0.840 63 E CB 1.238 30.944 29.700 0.010 0.000 1.309 63 E HN -0.010 nan 8.360 nan 0.000 0.447 64 G N 1.042 109.845 108.800 0.005 0.000 2.593 64 G HA2 -0.201 3.760 3.960 0.000 0.000 0.237 64 G HA3 -0.201 3.760 3.960 0.000 0.000 0.237 64 G C -0.938 173.930 174.900 -0.052 0.000 1.312 64 G CA 0.163 45.255 45.100 -0.013 0.000 0.896 64 G HN 0.738 nan 8.290 nan 0.000 0.574 65 E N -1.558 118.586 120.200 -0.093 0.000 2.290 65 E HA 0.573 4.923 4.350 0.000 0.000 0.274 65 E C -1.139 175.378 176.600 -0.137 0.000 0.889 65 E CA -0.759 55.520 56.400 -0.203 0.000 0.760 65 E CB 2.932 32.466 29.700 -0.277 0.000 1.206 65 E HN 0.894 nan 8.360 nan 0.000 0.419 66 V N 1.961 121.791 119.914 -0.140 0.000 2.841 66 V HA 0.336 4.456 4.120 0.000 0.000 0.310 66 V C -1.348 174.704 176.094 -0.071 0.000 1.090 66 V CA -0.523 61.731 62.300 -0.076 0.000 0.930 66 V CB 2.015 33.814 31.823 -0.041 0.000 1.014 66 V HN 0.774 nan 8.190 nan 0.000 0.425 67 E N 6.062 126.237 120.200 -0.041 0.000 2.156 67 E HA 0.462 4.812 4.350 0.000 0.000 0.279 67 E C -1.382 175.217 176.600 -0.001 0.000 0.965 67 E CA -0.705 55.681 56.400 -0.023 0.000 0.789 67 E CB 1.332 31.022 29.700 -0.016 0.000 1.098 67 E HN 0.580 nan 8.360 nan 0.000 0.397 68 I N 4.275 124.848 120.570 0.005 0.000 2.382 68 I HA 0.290 4.460 4.170 0.000 0.000 0.285 68 I C 0.578 176.707 176.117 0.019 0.000 1.007 68 I CA -0.447 60.867 61.300 0.024 0.000 1.142 68 I CB 0.884 38.892 38.000 0.013 0.000 1.289 68 I HN 0.613 nan 8.210 nan 0.000 0.453 69 G N 6.019 114.836 108.800 0.027 0.000 2.390 69 G HA2 0.538 4.498 3.960 0.000 0.000 0.270 69 G HA3 0.538 4.498 3.960 0.000 0.000 0.270 69 G C -0.148 174.765 174.900 0.022 0.000 1.211 69 G CA -0.187 44.923 45.100 0.016 0.000 0.842 69 G HN 0.534 nan 8.290 nan 0.000 0.519 70 V N -0.735 119.181 119.914 0.004 0.000 3.160 70 V HA 0.544 4.664 4.120 0.000 0.000 0.310 70 V C -0.587 175.498 176.094 -0.015 0.000 1.181 70 V CA -1.498 60.798 62.300 -0.008 0.000 1.047 70 V CB 2.015 33.818 31.823 -0.034 0.000 1.068 70 V HN 0.516 nan 8.190 nan 0.000 0.441 71 D N 1.768 122.154 120.400 -0.024 0.000 2.426 71 D HA 0.365 5.005 4.640 0.000 0.000 0.261 71 D C 1.318 177.607 176.300 -0.018 0.000 1.245 71 D CA 2.167 56.154 54.000 -0.022 0.000 0.917 71 D CB 0.608 41.392 40.800 -0.028 0.000 1.123 71 D HN 1.566 nan 8.370 nan 0.000 0.508 72 G N 1.293 110.085 108.800 -0.013 0.000 2.179 72 G HA2 -0.057 3.904 3.960 0.000 0.000 0.260 72 G HA3 -0.057 3.904 3.960 0.000 0.000 0.260 72 G C 0.308 175.204 174.900 -0.006 0.000 0.977 72 G CA 0.351 45.446 45.100 -0.009 0.000 0.641 72 G HN 0.963 nan 8.290 nan 0.000 0.533 73 A N -1.531 121.285 122.820 -0.006 0.000 2.610 73 A HA 0.846 5.166 4.320 0.000 0.000 0.291 73 A C -1.027 176.556 177.584 -0.001 0.000 1.086 73 A CA -0.234 51.801 52.037 -0.002 0.000 0.677 73 A CB 1.248 20.247 19.000 -0.002 0.000 1.278 73 A HN 0.641 nan 8.150 nan 0.000 0.414 74 Q N 0.990 120.792 119.800 0.003 0.000 2.363 74 Q HA 0.504 4.844 4.340 0.000 0.000 0.265 74 Q C -0.985 175.020 176.000 0.008 0.000 1.032 74 Q CA -0.313 55.493 55.803 0.005 0.000 0.746 74 Q CB 1.192 29.933 28.738 0.006 0.000 1.237 74 Q HN 0.547 nan 8.270 nan 0.000 0.475 75 R N 2.256 122.760 120.500 0.006 0.000 2.221 75 R HA 0.399 4.739 4.340 0.000 0.000 0.327 75 R C -0.426 175.880 176.300 0.009 0.000 1.033 75 R CA -0.858 55.249 56.100 0.012 0.000 0.887 75 R CB 0.796 31.100 30.300 0.006 0.000 1.057 75 R HN 0.301 nan 8.270 nan 0.000 0.455 76 R N 3.497 124.012 120.500 0.025 0.000 2.198 76 R HA 0.313 4.653 4.340 0.000 0.000 0.339 76 R C -0.522 175.789 176.300 0.019 0.000 1.020 76 R CA -0.147 55.954 56.100 0.001 0.000 0.864 76 R CB 0.140 30.466 30.300 0.043 0.000 1.105 76 R HN 0.518 nan 8.270 nan 0.000 0.463 77 L N 4.848 126.039 121.223 -0.054 0.000 2.307 77 L HA 0.423 4.764 4.340 0.000 0.000 0.282 77 L C 0.059 176.836 176.870 -0.155 0.000 1.051 77 L CA -0.690 54.141 54.840 -0.016 0.000 0.804 77 L CB 1.202 43.251 42.059 -0.016 0.000 1.197 77 L HN 0.695 nan 8.230 nan 0.000 0.431 78 H N 0.066 119.139 119.070 0.004 0.000 2.771 78 H HA 0.255 4.811 4.556 0.000 0.000 0.344 78 H C -0.470 174.861 175.328 0.004 0.000 1.260 78 H CA -0.702 55.349 56.048 0.004 0.000 1.276 78 H CB 0.868 30.632 29.762 0.004 0.000 1.881 78 H HN 0.466 nan 8.280 nan 0.000 0.615 79 Q N 0.351 120.236 119.800 0.142 0.000 2.283 79 Q HA 0.130 4.471 4.340 0.000 0.000 0.301 79 Q C 0.639 176.677 176.000 0.064 0.000 1.063 79 Q CA 1.217 57.064 55.803 0.074 0.000 0.952 79 Q CB -0.106 28.668 28.738 0.060 0.000 1.166 79 Q HN 0.981 nan 8.270 nan 0.000 0.381 80 G N 3.425 112.251 108.800 0.042 0.000 2.199 80 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 80 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 80 G C -0.511 174.408 174.900 0.033 0.000 0.982 80 G CA 0.103 45.223 45.100 0.032 0.000 0.632 80 G HN 0.710 nan 8.290 nan 0.000 0.529 81 D N 0.702 121.129 120.400 0.044 0.000 2.351 81 D HA 0.452 5.092 4.640 0.000 0.000 0.251 81 D C 0.198 176.515 176.300 0.028 0.000 1.137 81 D CA -0.042 53.983 54.000 0.042 0.000 0.879 81 D CB 1.494 42.330 40.800 0.059 0.000 1.181 81 D HN 0.183 nan 8.370 nan 0.000 0.448 82 L N 4.250 125.488 121.223 0.026 0.000 2.319 82 L HA 0.398 4.739 4.340 0.000 0.000 0.281 82 L C -1.437 175.453 176.870 0.033 0.000 1.005 82 L CA -0.797 54.058 54.840 0.024 0.000 0.828 82 L CB 1.210 43.281 42.059 0.020 0.000 1.227 82 L HN 0.229 nan 8.230 nan 0.000 0.415 83 L N 6.519 127.757 121.223 0.026 0.000 2.295 83 L HA 0.451 4.791 4.340 0.000 0.000 0.285 83 L C -1.279 175.630 176.870 0.065 0.000 1.035 83 L CA -0.298 54.557 54.840 0.026 0.000 0.806 83 L CB 1.455 43.500 42.059 -0.023 0.000 1.214 83 L HN 0.557 nan 8.230 nan 0.000 0.426 84 Y N 5.692 125.957 120.300 -0.059 0.000 2.330 84 Y HA 0.665 5.216 4.550 0.000 0.000 0.336 84 Y C -1.535 174.313 175.900 -0.087 0.000 1.036 84 Y CA -1.204 56.858 58.100 -0.064 0.000 1.125 84 Y CB 1.044 39.478 38.460 -0.042 0.000 1.194 84 Y HN 0.578 nan 8.280 nan 0.000 0.469 85 L N 6.985 127.927 121.223 -0.467 0.000 2.343 85 L HA 0.558 4.898 4.340 0.000 0.000 0.278 85 L C 0.730 177.210 176.870 -0.650 0.000 0.996 85 L CA -0.961 53.544 54.840 -0.559 0.000 0.831 85 L CB 1.583 43.384 42.059 -0.430 0.000 1.232 85 L HN 0.930 nan 8.230 nan 0.000 0.413 86 G N 1.917 110.276 108.800 -0.735 0.000 2.699 86 G HA2 0.390 4.350 3.960 0.000 0.000 0.246 86 G HA3 0.390 4.350 3.960 0.000 0.000 0.246 86 G C 0.248 175.046 174.900 -0.170 0.000 1.219 86 G CA -0.212 44.645 45.100 -0.406 0.000 0.866 86 G HN 0.779 nan 8.290 nan 0.000 0.572 87 A N -0.481 122.301 122.820 -0.062 0.000 2.566 87 A HA 0.493 4.813 4.320 0.000 0.000 0.245 87 A C 1.713 179.277 177.584 -0.034 0.000 1.056 87 A CA 1.241 53.262 52.037 -0.027 0.000 0.757 87 A CB -0.619 18.381 19.000 0.001 0.000 0.979 87 A HN 2.633 nan 8.150 nan 0.000 0.508 88 G N 1.124 109.912 108.800 -0.021 0.000 2.162 88 G HA2 0.102 4.062 3.960 0.000 0.000 0.260 88 G HA3 0.102 4.062 3.960 0.000 0.000 0.260 88 G C 0.566 175.451 174.900 -0.025 0.000 0.976 88 G CA 0.484 45.575 45.100 -0.015 0.000 0.655 88 G HN 2.277 nan 8.290 nan 0.000 0.533 89 A N 0.287 123.081 122.820 -0.045 0.000 2.438 89 A HA 0.750 5.071 4.320 0.000 0.000 0.280 89 A C 1.042 178.649 177.584 0.039 0.000 1.160 89 A CA 1.017 53.024 52.037 -0.049 0.000 0.821 89 A CB 0.127 19.046 19.000 -0.136 0.000 1.101 89 A HN 2.088 nan 8.150 nan 0.000 0.515 90 A N 4.137 126.956 122.820 -0.001 0.000 2.462 90 A HA 0.585 4.905 4.320 0.000 0.000 0.243 90 A C 0.345 177.937 177.584 0.013 0.000 1.076 90 A CA 0.148 52.158 52.037 -0.044 0.000 0.773 90 A CB -0.049 18.912 19.000 -0.065 0.000 1.010 90 A HN 1.347 nan 8.150 nan 0.000 0.493 91 H N 0.249 119.172 119.070 -0.246 0.000 3.064 91 H HA 0.639 5.195 4.556 0.000 0.000 0.352 91 H C -2.011 173.212 175.328 -0.175 0.000 1.260 91 H CA -0.733 55.195 56.048 -0.201 0.000 1.160 91 H CB 1.197 30.837 29.762 -0.203 0.000 1.879 91 H HN 0.664 nan 8.280 nan 0.000 0.544 92 D N 0.549 120.940 120.400 -0.015 0.000 2.477 92 D HA 0.560 5.200 4.640 0.000 0.000 0.234 92 D C -0.784 175.564 176.300 0.079 0.000 1.048 92 D CA -0.947 53.065 54.000 0.020 0.000 0.959 92 D CB 2.253 43.061 40.800 0.014 0.000 1.408 92 D HN 0.373 nan 8.370 nan 0.000 0.496 93 V N 0.711 120.674 119.914 0.081 0.000 2.638 93 V HA 0.510 4.630 4.120 0.000 0.000 0.306 93 V C -0.757 175.357 176.094 0.034 0.000 1.052 93 V CA -0.862 61.480 62.300 0.070 0.000 0.885 93 V CB 1.648 33.529 31.823 0.096 0.000 0.999 93 V HN 0.611 nan 8.190 nan 0.000 0.424 94 N N 2.904 121.614 118.700 0.017 0.000 2.549 94 N HA 0.478 5.218 4.740 0.000 0.000 0.281 94 N C -0.396 175.110 175.510 -0.008 0.000 1.084 94 N CA -0.326 52.726 53.050 0.003 0.000 0.862 94 N CB 2.329 40.816 38.487 -0.001 0.000 1.333 94 N HN 0.834 nan 8.380 nan 0.000 0.523 95 A N 3.311 126.126 122.820 -0.008 0.000 2.444 95 A HA 0.165 4.485 4.320 0.000 0.000 0.273 95 A C 1.444 179.015 177.584 -0.022 0.000 1.136 95 A CA -0.202 51.825 52.037 -0.017 0.000 0.799 95 A CB 0.004 18.996 19.000 -0.012 0.000 1.081 95 A HN 0.592 nan 8.150 nan 0.000 0.509 96 I N 2.048 122.597 120.570 -0.035 0.000 2.277 96 I HA -0.035 4.135 4.170 0.000 0.000 0.243 96 I C 1.717 177.818 176.117 -0.026 0.000 1.094 96 I CA 2.010 63.290 61.300 -0.034 0.000 1.393 96 I CB -1.522 36.447 38.000 -0.053 0.000 1.078 96 I HN 0.748 nan 8.210 nan 0.000 0.417 97 T N -1.151 113.385 114.554 -0.030 0.000 2.883 97 T HA 0.382 4.732 4.350 0.000 0.000 0.284 97 T C 0.101 174.792 174.700 -0.016 0.000 1.041 97 T CA -0.827 61.261 62.100 -0.018 0.000 1.007 97 T CB 1.407 70.266 68.868 -0.016 0.000 1.220 97 T HN -0.073 nan 8.240 nan 0.000 0.552 98 N N 1.466 120.160 118.700 -0.010 0.000 2.412 98 N HA 0.336 5.076 4.740 0.000 0.000 0.258 98 N C -0.268 175.236 175.510 -0.010 0.000 1.236 98 N CA 0.415 53.461 53.050 -0.008 0.000 0.882 98 N CB 0.683 39.168 38.487 -0.004 0.000 1.066 98 N HN 0.791 nan 8.380 nan 0.000 0.465 99 T N -0.708 113.840 114.554 -0.010 0.000 2.868 99 T HA 0.611 4.961 4.350 0.000 0.000 0.306 99 T C -1.273 173.423 174.700 -0.007 0.000 1.224 99 T CA -0.759 61.335 62.100 -0.011 0.000 1.012 99 T CB 0.647 69.503 68.868 -0.020 0.000 1.221 99 T HN 0.440 nan 8.240 nan 0.000 0.499 100 S N 3.173 118.870 115.700 -0.005 0.000 2.521 100 S HA 0.828 5.298 4.470 0.000 0.000 0.295 100 S C -1.212 173.386 174.600 -0.003 0.000 1.098 100 S CA -0.840 57.358 58.200 -0.003 0.000 0.999 100 S CB 0.983 64.182 63.200 -0.001 0.000 1.034 100 S HN 0.689 nan 8.310 nan 0.000 0.483 101 L N 2.552 123.773 121.223 -0.004 0.000 2.386 101 L HA 0.602 4.942 4.340 0.000 0.000 0.271 101 L C -1.145 175.720 176.870 -0.009 0.000 0.993 101 L CA -1.085 53.752 54.840 -0.004 0.000 0.819 101 L CB 1.855 43.914 42.059 0.000 0.000 1.294 101 L HN 0.619 nan 8.230 nan 0.000 0.414 102 L N 3.807 125.024 121.223 -0.010 0.000 2.257 102 L HA 0.511 4.852 4.340 0.000 0.000 0.290 102 L C -0.656 176.200 176.870 -0.024 0.000 1.044 102 L CA -0.082 54.746 54.840 -0.020 0.000 0.810 102 L CB 1.417 43.469 42.059 -0.011 0.000 1.193 102 L HN 0.298 nan 8.230 nan 0.000 0.425 103 V N 4.224 124.115 119.914 -0.039 0.000 2.357 103 V HA 0.508 4.628 4.120 0.000 0.000 0.284 103 V C 0.024 176.077 176.094 -0.068 0.000 1.018 103 V CA -0.469 61.809 62.300 -0.038 0.000 0.841 103 V CB 1.551 33.362 31.823 -0.020 0.000 0.991 103 V HN 0.805 nan 8.190 nan 0.000 0.437 104 T N 4.664 119.187 114.554 -0.051 0.000 2.770 104 T HA 0.611 4.961 4.350 0.000 0.000 0.283 104 T C -0.420 174.257 174.700 -0.038 0.000 0.988 104 T CA -0.387 61.676 62.100 -0.063 0.000 0.957 104 T CB 1.540 70.393 68.868 -0.025 0.000 0.930 104 T HN 0.342 nan 8.240 nan 0.000 0.443 105 V N 4.135 124.017 119.914 -0.053 0.000 2.483 105 V HA 0.363 4.483 4.120 0.000 0.000 0.297 105 V C 0.051 176.135 176.094 -0.016 0.000 1.027 105 V CA -0.897 61.389 62.300 -0.024 0.000 0.855 105 V CB 1.890 33.701 31.823 -0.020 0.000 0.995 105 V HN 0.712 nan 8.190 nan 0.000 0.424 106 V N 6.559 126.476 119.914 0.004 0.000 2.530 106 V HA 0.332 4.452 4.120 0.000 0.000 0.282 106 V C 0.077 176.165 176.094 -0.011 0.000 1.048 106 V CA -0.168 62.136 62.300 0.006 0.000 0.997 106 V CB 1.193 33.028 31.823 0.020 0.000 0.987 106 V HN 0.600 nan 8.190 nan 0.000 0.477 107 L N 6.229 127.432 121.223 -0.034 0.000 2.307 107 L HA 0.692 5.032 4.340 0.000 0.000 0.284 107 L C 0.030 176.847 176.870 -0.088 0.000 1.023 107 L CA -0.619 54.185 54.840 -0.059 0.000 0.810 107 L CB 1.657 43.667 42.059 -0.081 0.000 1.231 107 L HN 0.616 nan 8.230 nan 0.000 0.423 108 V N 0.000 119.877 119.914 -0.062 0.000 2.409 108 V HA 0.000 4.120 4.120 0.000 0.000 0.244 108 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 108 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 108 V HN 0.000 nan 8.190 nan 0.000 0.556