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 1vqy_1_G DATA FIRST_RESID 0 DATA SEQUENCE HXIVEERIYR IRGGKXQEYL KLVREEGIAI QAPILGNLIG YFVTDIGPLS DATA SEQUENCE QVIHXWGYAS LDDRAERRGK LAEDQRWQAF IPRLSVLIES SENRILLPTD DATA SEQUENCE FSPLR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.340 175.328 0.020 0.000 0.993 0 H CA 0.000 56.054 56.048 0.011 0.000 1.023 0 H CB 0.000 29.763 29.762 0.001 0.000 1.292 3 V N 2.978 122.959 119.914 0.110 0.000 2.495 3 V HA 0.565 4.686 4.120 0.000 0.000 0.298 3 V C -0.232 175.950 176.094 0.146 0.000 1.031 3 V CA -0.402 61.970 62.300 0.120 0.000 0.871 3 V CB 1.659 33.513 31.823 0.052 0.000 0.988 3 V HN 0.874 nan 8.190 nan 0.000 0.432 4 E N 3.241 123.576 120.200 0.225 0.000 2.156 4 E HA 0.363 4.713 4.350 0.000 0.000 0.279 4 E C -0.741 175.952 176.600 0.155 0.000 0.965 4 E CA -0.478 56.045 56.400 0.205 0.000 0.789 4 E CB 1.356 31.237 29.700 0.302 0.000 1.098 4 E HN 0.780 nan 8.360 nan 0.000 0.397 5 E N 4.802 125.042 120.200 0.066 0.000 2.109 5 E HA 0.222 4.572 4.350 0.000 0.000 0.278 5 E C -0.876 175.687 176.600 -0.062 0.000 0.954 5 E CA -0.563 55.832 56.400 -0.008 0.000 0.779 5 E CB 0.765 30.451 29.700 -0.022 0.000 1.093 5 E HN 0.386 nan 8.360 nan 0.000 0.401 6 R N 4.310 124.683 120.500 -0.211 0.000 2.346 6 R HA 0.519 4.859 4.340 0.000 0.000 0.311 6 R C -0.473 175.540 176.300 -0.478 0.000 0.983 6 R CA -0.589 55.298 56.100 -0.355 0.000 0.880 6 R CB 1.230 31.174 30.300 -0.593 0.000 1.100 6 R HN 0.509 nan 8.270 nan 0.000 0.453 7 I N 3.746 124.175 120.570 -0.234 0.000 2.468 7 I HA 0.288 4.458 4.170 0.000 0.000 0.285 7 I C -1.189 174.998 176.117 0.115 0.000 1.039 7 I CA -0.842 60.385 61.300 -0.121 0.000 1.074 7 I CB 1.145 39.127 38.000 -0.030 0.000 1.228 7 I HN 0.379 nan 8.210 nan 0.000 0.436 8 Y N 4.282 124.591 120.300 0.016 0.000 2.409 8 Y HA 0.542 5.092 4.550 0.000 0.000 0.339 8 Y C 0.191 176.072 175.900 -0.030 0.000 1.033 8 Y CA -1.581 56.526 58.100 0.012 0.000 1.094 8 Y CB 1.402 39.885 38.460 0.038 0.000 1.210 8 Y HN 0.463 nan 8.280 nan 0.000 0.456 9 R N 3.516 124.096 120.500 0.132 0.000 2.207 9 R HA 0.499 4.840 4.340 0.000 0.000 0.334 9 R C -1.078 175.231 176.300 0.016 0.000 1.013 9 R CA -0.413 55.717 56.100 0.050 0.000 0.858 9 R CB 0.259 30.580 30.300 0.035 0.000 1.094 9 R HN 0.526 nan 8.270 nan 0.000 0.457 10 I N 4.069 124.626 120.570 -0.021 0.000 2.499 10 I HA 0.288 4.458 4.170 0.000 0.000 0.296 10 I C 0.832 176.946 176.117 -0.005 0.000 0.992 10 I CA -0.716 60.559 61.300 -0.042 0.000 1.297 10 I CB 1.297 39.229 38.000 -0.113 0.000 1.410 10 I HN 0.627 nan 8.210 nan 0.000 0.507 11 R N 2.306 122.811 120.500 0.008 0.000 2.623 11 R HA 0.217 4.557 4.340 0.000 0.000 0.271 11 R C 0.591 176.901 176.300 0.017 0.000 1.043 11 R CA -0.051 56.056 56.100 0.012 0.000 1.083 11 R CB 0.193 30.501 30.300 0.013 0.000 0.974 11 R HN 0.876 nan 8.270 nan 0.000 0.436 12 G N 0.481 109.290 108.800 0.015 0.000 2.272 12 G HA2 0.297 4.257 3.960 0.000 0.000 0.247 12 G HA3 0.297 4.257 3.960 0.000 0.000 0.247 12 G C 0.952 175.864 174.900 0.021 0.000 1.272 12 G CA 0.240 45.350 45.100 0.017 0.000 0.921 12 G HN 0.802 nan 8.290 nan 0.000 0.495 13 G N 1.326 110.141 108.800 0.026 0.000 2.179 13 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 13 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 13 G C 0.641 175.564 174.900 0.039 0.000 0.977 13 G CA 0.819 45.936 45.100 0.029 0.000 0.641 13 G HN 0.753 nan 8.290 nan 0.000 0.533 17 E N 0.161 120.424 120.200 0.104 0.000 2.107 17 E HA -0.099 4.251 4.350 0.000 0.000 0.191 17 E C 1.580 178.245 176.600 0.109 0.000 0.982 17 E CA 0.719 57.169 56.400 0.084 0.000 0.809 17 E CB 0.142 29.883 29.700 0.068 0.000 0.756 17 E HN 0.247 nan 8.360 nan 0.000 0.459 18 Y N 1.049 121.381 120.300 0.054 0.000 2.145 18 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 18 Y C 1.901 177.858 175.900 0.095 0.000 1.145 18 Y CA 1.586 59.737 58.100 0.084 0.000 1.148 18 Y CB -0.117 38.415 38.460 0.120 0.000 0.981 18 Y HN -0.012 nan 8.280 nan 0.000 0.507 19 L N 0.275 121.630 121.223 0.219 0.000 2.093 19 L HA -0.195 4.145 4.340 0.000 0.000 0.208 19 L C 2.626 179.490 176.870 -0.009 0.000 1.085 19 L CA 1.520 56.418 54.840 0.097 0.000 0.755 19 L CB -0.588 41.549 42.059 0.130 0.000 0.904 19 L HN 0.162 nan 8.230 nan 0.000 0.435 20 K N 0.872 121.283 120.400 0.017 0.000 2.009 20 K HA -0.199 4.121 4.320 0.000 0.000 0.210 20 K C 2.189 178.792 176.600 0.004 0.000 1.049 20 K CA 1.488 57.778 56.287 0.005 0.000 0.929 20 K CB -0.170 32.342 32.500 0.020 0.000 0.714 20 K HN 0.206 nan 8.250 nan 0.000 0.440 21 L N 0.635 121.868 121.223 0.016 0.000 2.013 21 L HA -0.246 4.094 4.340 0.000 0.000 0.212 21 L C 2.478 179.442 176.870 0.156 0.000 1.073 21 L CA 1.259 56.172 54.840 0.122 0.000 0.753 21 L CB -0.460 41.628 42.059 0.049 0.000 0.890 21 L HN 0.058 nan 8.230 nan 0.000 0.432 22 V N -0.479 119.429 119.914 -0.010 0.000 2.307 22 V HA -0.261 3.859 4.120 0.000 0.000 0.245 22 V C 2.624 178.618 176.094 -0.167 0.000 1.045 22 V CA 1.870 64.107 62.300 -0.106 0.000 1.024 22 V CB -0.666 30.990 31.823 -0.278 0.000 0.651 22 V HN 0.450 nan 8.190 nan 0.000 0.449 23 R N 0.171 120.580 120.500 -0.151 0.000 2.081 23 R HA -0.191 4.149 4.340 0.000 0.000 0.235 23 R C 2.166 178.408 176.300 -0.095 0.000 1.131 23 R CA 2.102 58.123 56.100 -0.133 0.000 0.960 23 R CB -0.116 30.126 30.300 -0.096 0.000 0.856 23 R HN 0.616 nan 8.270 nan 0.000 0.436 24 E N -1.141 119.021 120.200 -0.063 0.000 2.276 24 E HA -0.053 4.297 4.350 0.000 0.000 0.193 24 E C 1.271 177.836 176.600 -0.059 0.000 0.983 24 E CA 0.792 57.166 56.400 -0.044 0.000 0.861 24 E CB 0.471 30.163 29.700 -0.012 0.000 0.817 24 E HN 0.471 nan 8.360 nan 0.000 0.485 25 E N -0.674 119.467 120.200 -0.098 0.000 2.713 25 E HA 0.081 4.431 4.350 0.000 0.000 0.201 25 E C 1.960 178.298 176.600 -0.436 0.000 0.935 25 E CA 0.368 56.654 56.400 -0.191 0.000 1.273 25 E CB 0.026 29.673 29.700 -0.088 0.000 1.221 25 E HN 0.135 nan 8.360 nan 0.000 0.547 26 G N 1.958 110.298 108.800 -0.767 0.000 2.459 26 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 26 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 26 G C 1.543 176.303 174.900 -0.234 0.000 1.183 26 G CA 0.912 45.455 45.100 -0.928 0.000 0.776 26 G HN 0.114 nan 8.290 nan 0.000 0.552 27 I N 1.527 122.007 120.570 -0.151 0.000 2.394 27 I HA 0.084 4.254 4.170 0.000 0.000 0.251 27 I C 2.951 179.042 176.117 -0.042 0.000 1.136 27 I CA 1.045 62.318 61.300 -0.045 0.000 1.425 27 I CB -0.209 37.733 38.000 -0.097 0.000 1.079 27 I HN 0.193 nan 8.210 nan 0.000 0.425 28 A N 0.277 123.048 122.820 -0.082 0.000 1.930 28 A HA -0.143 4.177 4.320 0.000 0.000 0.217 28 A C 2.299 179.849 177.584 -0.057 0.000 1.175 28 A CA 1.730 53.730 52.037 -0.062 0.000 0.627 28 A CB -0.843 18.118 19.000 -0.065 0.000 0.815 28 A HN 0.449 nan 8.150 nan 0.000 0.443 29 I N -0.936 119.592 120.570 -0.070 0.000 2.142 29 I HA -0.285 3.886 4.170 0.000 0.000 0.240 29 I C 2.837 178.873 176.117 -0.135 0.000 1.078 29 I CA 1.895 63.164 61.300 -0.052 0.000 1.343 29 I CB -0.305 37.729 38.000 0.057 0.000 1.046 29 I HN 0.490 nan 8.210 nan 0.000 0.405 30 Q N 0.746 120.434 119.800 -0.186 0.000 2.062 30 Q HA -0.125 4.215 4.340 0.000 0.000 0.196 30 Q C 2.351 178.259 176.000 -0.153 0.000 0.967 30 Q CA 1.381 56.969 55.803 -0.359 0.000 0.832 30 Q CB -0.038 28.486 28.738 -0.358 0.000 0.899 30 Q HN 0.505 nan 8.270 nan 0.000 0.442 31 A N 1.357 124.217 122.820 0.067 0.000 1.902 31 A HA -0.105 4.215 4.320 0.000 0.000 0.217 31 A C -0.551 177.088 177.584 0.092 0.000 1.181 31 A CA 1.188 53.356 52.037 0.219 0.000 0.623 31 A CB -1.447 17.654 19.000 0.168 0.000 0.818 31 A HN 0.398 nan 8.150 nan 0.000 0.443 32 P HA -0.119 nan 4.420 nan 0.000 0.214 32 P C 1.395 178.680 177.300 -0.024 0.000 1.162 32 P CA 0.936 64.032 63.100 -0.007 0.000 0.879 32 P CB -0.146 31.540 31.700 -0.023 0.000 0.786 33 I N -1.435 119.091 120.570 -0.073 0.000 2.226 33 I HA -0.207 3.963 4.170 0.000 0.000 0.245 33 I C 2.237 178.308 176.117 -0.077 0.000 1.100 33 I CA 1.371 62.613 61.300 -0.097 0.000 1.374 33 I CB -0.558 37.337 38.000 -0.175 0.000 1.057 33 I HN -0.109 nan 8.210 nan 0.000 0.413 34 L N -0.302 120.857 121.223 -0.107 0.000 2.209 34 L HA 0.096 4.436 4.340 0.000 0.000 0.207 34 L C 1.983 178.870 176.870 0.029 0.000 1.094 34 L CA 1.024 55.832 54.840 -0.054 0.000 0.790 34 L CB -0.570 41.269 42.059 -0.367 0.000 0.932 34 L HN 0.526 nan 8.230 nan 0.000 0.447 35 G N 0.070 108.906 108.800 0.060 0.000 2.317 35 G HA2 -0.300 3.660 3.960 0.000 0.000 0.227 35 G HA3 -0.300 3.660 3.960 0.000 0.000 0.227 35 G C 0.287 175.207 174.900 0.033 0.000 1.042 35 G CA 0.251 45.374 45.100 0.039 0.000 0.623 35 G HN 0.348 nan 8.290 nan 0.000 0.509 36 N N 0.058 118.783 118.700 0.040 0.000 2.725 36 N HA 0.423 5.163 4.740 0.000 0.000 0.248 36 N C -0.624 174.853 175.510 -0.054 0.000 1.402 36 N CA -0.540 52.493 53.050 -0.028 0.000 0.766 36 N CB 0.476 38.906 38.487 -0.094 0.000 1.223 36 N HN 0.463 nan 8.380 nan 0.000 0.515 37 L N 3.430 124.575 121.223 -0.130 0.000 2.500 37 L HA 0.250 4.590 4.340 0.000 0.000 0.272 37 L C 0.903 177.542 176.870 -0.386 0.000 1.149 37 L CA 0.389 54.886 54.840 -0.572 0.000 0.897 37 L CB 0.126 41.837 42.059 -0.580 0.000 1.178 37 L HN 0.393 nan 8.230 nan 0.000 0.473 38 I N 3.732 124.054 120.570 -0.414 0.000 2.385 38 I HA 0.277 4.447 4.170 0.000 0.000 0.244 38 I C 1.133 177.118 176.117 -0.221 0.000 1.089 38 I CA 0.988 62.151 61.300 -0.228 0.000 1.410 38 I CB -1.086 36.825 38.000 -0.147 0.000 1.117 38 I HN 0.692 nan 8.210 nan 0.000 0.429 39 G N -0.969 107.638 108.800 -0.322 0.000 2.677 39 G HA2 0.482 4.442 3.960 0.000 0.000 0.291 39 G HA3 0.482 4.442 3.960 0.000 0.000 0.291 39 G C -2.301 172.189 174.900 -0.683 0.000 1.435 39 G CA -0.208 44.595 45.100 -0.495 0.000 0.826 39 G HN -0.073 nan 8.290 nan 0.000 0.491 40 Y N 0.261 119.890 120.300 -1.119 0.000 2.332 40 Y HA 0.704 5.254 4.550 0.000 0.000 0.325 40 Y C -1.438 174.003 175.900 -0.764 0.000 1.054 40 Y CA -1.380 56.308 58.100 -0.688 0.000 1.119 40 Y CB 1.554 39.793 38.460 -0.369 0.000 1.168 40 Y HN 0.475 nan 8.280 nan 0.000 0.439 41 F N 3.703 123.758 119.950 0.175 0.000 2.588 41 F HA 0.757 5.284 4.527 0.000 0.000 0.314 41 F C -0.860 175.017 175.800 0.129 0.000 1.069 41 F CA -1.384 56.688 58.000 0.118 0.000 0.931 41 F CB 1.677 40.694 39.000 0.028 0.000 1.260 41 F HN 0.042 nan 8.300 nan 0.000 0.465 42 V N 0.799 120.893 119.914 0.299 0.000 2.495 42 V HA 0.451 4.571 4.120 0.000 0.000 0.298 42 V C -0.267 175.913 176.094 0.143 0.000 1.031 42 V CA -0.849 61.566 62.300 0.192 0.000 0.871 42 V CB 1.769 33.685 31.823 0.155 0.000 0.988 42 V HN 0.809 nan 8.190 nan 0.000 0.432 43 T N 2.882 117.491 114.554 0.091 0.000 2.851 43 T HA 0.119 4.469 4.350 0.000 0.000 0.298 43 T C 0.731 175.456 174.700 0.043 0.000 0.977 43 T CA 0.150 62.280 62.100 0.050 0.000 1.126 43 T CB 1.192 70.075 68.868 0.025 0.000 0.916 43 T HN 0.939 nan 8.240 nan 0.000 0.529 44 D N 2.273 122.693 120.400 0.033 0.000 2.394 44 D HA 0.140 4.780 4.640 0.000 0.000 0.226 44 D C 0.067 176.377 176.300 0.016 0.000 0.990 44 D CA 0.291 54.308 54.000 0.029 0.000 0.902 44 D CB 0.361 41.179 40.800 0.030 0.000 1.038 44 D HN 0.542 nan 8.370 nan 0.000 0.499 45 I N 0.213 120.787 120.570 0.007 0.000 2.447 45 I HA 0.653 4.823 4.170 0.000 0.000 0.287 45 I C 0.501 176.615 176.117 -0.004 0.000 1.023 45 I CA -0.557 60.744 61.300 0.002 0.000 1.083 45 I CB 1.907 39.906 38.000 -0.002 0.000 1.245 45 I HN 0.185 nan 8.210 nan 0.000 0.434 46 G N 6.704 115.502 108.800 -0.002 0.000 2.240 46 G HA2 0.037 3.997 3.960 0.000 0.000 0.199 46 G HA3 0.037 3.997 3.960 0.000 0.000 0.199 46 G C -3.142 171.758 174.900 -0.000 0.000 1.342 46 G CA -0.833 44.264 45.100 -0.005 0.000 1.145 46 G HN 0.375 nan 8.290 nan 0.000 0.477 47 P HA 0.556 nan 4.420 nan 0.000 0.271 47 P C -0.149 177.157 177.300 0.010 0.000 1.226 47 P CA -0.059 63.044 63.100 0.005 0.000 0.765 47 P CB 0.633 32.336 31.700 0.005 0.000 0.835 48 L N 1.190 122.420 121.223 0.012 0.000 2.365 48 L HA 0.359 4.699 4.340 0.000 0.000 0.267 48 L C 1.123 178.003 176.870 0.016 0.000 1.033 48 L CA -0.912 53.938 54.840 0.016 0.000 0.802 48 L CB 0.679 42.748 42.059 0.015 0.000 1.267 48 L HN 0.368 nan 8.230 nan 0.000 0.457 49 S N 0.518 116.229 115.700 0.019 0.000 3.614 49 S HA -0.213 4.257 4.470 0.000 0.000 0.360 49 S C -0.235 174.369 174.600 0.006 0.000 1.023 49 S CA 0.703 58.911 58.200 0.014 0.000 1.114 49 S CB -0.887 62.320 63.200 0.012 0.000 0.907 49 S HN 0.643 nan 8.310 nan 0.000 0.470 50 Q N 0.624 120.433 119.800 0.016 0.000 2.330 50 Q HA 0.647 4.987 4.340 0.000 0.000 0.269 50 Q C -0.984 175.034 176.000 0.031 0.000 1.022 50 Q CA -0.673 55.142 55.803 0.020 0.000 0.796 50 Q CB 1.633 30.385 28.738 0.022 0.000 1.271 50 Q HN 0.265 nan 8.270 nan 0.000 0.450 51 V N 5.727 125.652 119.914 0.017 0.000 2.513 51 V HA 0.531 4.651 4.120 0.000 0.000 0.299 51 V C -0.290 175.811 176.094 0.013 0.000 1.035 51 V CA -0.555 61.778 62.300 0.056 0.000 0.889 51 V CB 1.701 33.539 31.823 0.025 0.000 0.988 51 V HN 0.732 nan 8.190 nan 0.000 0.440 52 I N 5.020 125.623 120.570 0.055 0.000 2.465 52 I HA 0.597 4.767 4.170 0.000 0.000 0.291 52 I C -0.328 175.742 176.117 -0.078 0.000 1.014 52 I CA -0.444 60.843 61.300 -0.020 0.000 1.093 52 I CB 1.771 39.812 38.000 0.070 0.000 1.267 52 I HN 0.905 nan 8.210 nan 0.000 0.431 56 G N 1.622 110.330 108.800 -0.154 0.000 2.377 56 G HA2 0.673 4.633 3.960 0.000 0.000 0.299 56 G HA3 0.673 4.633 3.960 0.000 0.000 0.299 56 G C -1.739 172.946 174.900 -0.359 0.000 1.150 56 G CA -0.211 44.803 45.100 -0.143 0.000 0.847 56 G HN 0.365 nan 8.290 nan 0.000 0.501 57 Y N -0.195 120.157 120.300 0.087 0.000 2.562 57 Y HA 0.505 5.055 4.550 0.000 0.000 0.345 57 Y C 1.012 176.938 175.900 0.045 0.000 1.045 57 Y CA -0.336 57.802 58.100 0.063 0.000 1.028 57 Y CB 2.230 40.721 38.460 0.052 0.000 1.297 57 Y HN 0.609 nan 8.280 nan 0.000 0.463 58 A N 0.960 123.903 122.820 0.205 0.000 1.930 58 A HA 0.202 4.522 4.320 0.000 0.000 0.215 58 A C 0.741 178.383 177.584 0.095 0.000 1.176 58 A CA 1.534 53.642 52.037 0.117 0.000 0.632 58 A CB -0.284 18.766 19.000 0.082 0.000 0.819 58 A HN 0.673 nan 8.150 nan 0.000 0.445 59 S N -2.987 112.770 115.700 0.095 0.000 2.596 59 S HA 0.547 5.017 4.470 0.000 0.000 0.270 59 S C 0.277 174.872 174.600 -0.008 0.000 1.155 59 S CA -0.459 57.763 58.200 0.038 0.000 0.827 59 S CB 0.394 63.601 63.200 0.012 0.000 1.130 59 S HN 0.106 nan 8.310 nan 0.000 0.467 60 L N 0.924 122.127 121.223 -0.033 0.000 2.217 60 L HA 0.043 4.383 4.340 0.000 0.000 0.211 60 L C 1.684 178.487 176.870 -0.111 0.000 1.107 60 L CA 1.200 55.989 54.840 -0.086 0.000 0.783 60 L CB -0.501 41.526 42.059 -0.054 0.000 0.919 60 L HN 0.708 nan 8.230 nan 0.000 0.442 61 D N -0.144 120.214 120.400 -0.070 0.000 2.084 61 D HA -0.222 4.418 4.640 0.000 0.000 0.196 61 D C 1.743 177.995 176.300 -0.079 0.000 0.985 61 D CA 1.356 55.317 54.000 -0.065 0.000 0.826 61 D CB -0.106 40.671 40.800 -0.038 0.000 0.978 61 D HN 0.222 nan 8.370 nan 0.000 0.456 62 D N 0.081 120.447 120.400 -0.057 0.000 2.149 62 D HA -0.180 4.461 4.640 0.000 0.000 0.198 62 D C 1.977 178.207 176.300 -0.117 0.000 0.990 62 D CA 0.987 54.966 54.000 -0.035 0.000 0.839 62 D CB 0.064 40.885 40.800 0.035 0.000 0.948 62 D HN 0.021 nan 8.370 nan 0.000 0.460 63 R N -0.114 120.200 120.500 -0.310 0.000 2.083 63 R HA -0.147 4.193 4.340 0.000 0.000 0.237 63 R C 2.140 178.189 176.300 -0.419 0.000 1.137 63 R CA 1.606 57.242 56.100 -0.772 0.000 0.951 63 R CB -0.410 29.303 30.300 -0.979 0.000 0.851 63 R HN 0.214 nan 8.270 nan 0.000 0.434 64 A N 0.563 123.234 122.820 -0.248 0.000 1.969 64 A HA -0.197 4.123 4.320 0.000 0.000 0.218 64 A C 1.992 179.508 177.584 -0.113 0.000 1.169 64 A CA 1.605 53.548 52.037 -0.156 0.000 0.635 64 A CB -0.464 18.473 19.000 -0.106 0.000 0.810 64 A HN 0.633 nan 8.150 nan 0.000 0.445 65 E N -0.180 119.962 120.200 -0.097 0.000 2.028 65 E HA -0.170 4.180 4.350 0.000 0.000 0.191 65 E C 2.204 178.766 176.600 -0.063 0.000 0.988 65 E CA 1.133 57.496 56.400 -0.062 0.000 0.799 65 E CB -0.110 29.566 29.700 -0.039 0.000 0.755 65 E HN 0.572 nan 8.360 nan 0.000 0.447 66 R N -0.141 120.319 120.500 -0.067 0.000 2.115 66 R HA 0.012 4.352 4.340 0.000 0.000 0.230 66 R C 2.444 178.681 176.300 -0.105 0.000 1.111 66 R CA 1.134 57.204 56.100 -0.050 0.000 0.976 66 R CB -0.060 30.270 30.300 0.050 0.000 0.870 66 R HN 0.097 nan 8.270 nan 0.000 0.445 67 R N -0.289 120.129 120.500 -0.137 0.000 2.148 67 R HA 0.010 4.350 4.340 0.000 0.000 0.223 67 R C 2.190 178.435 176.300 -0.092 0.000 1.088 67 R CA 1.179 57.193 56.100 -0.143 0.000 0.985 67 R CB -0.402 29.812 30.300 -0.144 0.000 0.880 67 R HN 0.321 nan 8.270 nan 0.000 0.451 68 G N 1.164 109.920 108.800 -0.073 0.000 2.404 68 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 68 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 68 G C 1.737 176.617 174.900 -0.033 0.000 1.174 68 G CA 0.336 45.413 45.100 -0.040 0.000 0.780 68 G HN 0.145 nan 8.290 nan 0.000 0.537 69 K N -0.074 120.297 120.400 -0.050 0.000 2.063 69 K HA -0.022 4.298 4.320 0.000 0.000 0.208 69 K C 2.486 179.041 176.600 -0.074 0.000 1.048 69 K CA 1.185 57.443 56.287 -0.048 0.000 0.928 69 K CB -0.890 31.578 32.500 -0.053 0.000 0.713 69 K HN 0.316 nan 8.250 nan 0.000 0.442 70 L N 0.893 122.026 121.223 -0.149 0.000 1.989 70 L HA -0.071 4.270 4.340 0.000 0.000 0.211 70 L C 2.371 179.156 176.870 -0.140 0.000 1.071 70 L CA 2.399 57.057 54.840 -0.302 0.000 0.749 70 L CB -1.201 40.557 42.059 -0.503 0.000 0.890 70 L HN 0.259 nan 8.230 nan 0.000 0.431 71 A N -0.859 121.962 122.820 0.002 0.000 1.917 71 A HA -0.271 4.049 4.320 0.000 0.000 0.219 71 A C 2.186 179.874 177.584 0.174 0.000 1.182 71 A CA 2.118 54.263 52.037 0.180 0.000 0.633 71 A CB -0.715 18.349 19.000 0.107 0.000 0.819 71 A HN 0.667 nan 8.150 nan 0.000 0.448 72 E N -0.096 120.157 120.200 0.088 0.000 2.208 72 E HA -0.086 4.264 4.350 0.000 0.000 0.193 72 E C 0.324 176.980 176.600 0.093 0.000 0.988 72 E CA 0.189 56.633 56.400 0.074 0.000 0.828 72 E CB -0.062 29.659 29.700 0.036 0.000 0.763 72 E HN 0.614 nan 8.360 nan 0.000 0.478 73 D N 1.265 121.726 120.400 0.102 0.000 2.472 73 D HA -0.107 4.533 4.640 0.000 0.000 0.248 73 D C 0.820 177.222 176.300 0.170 0.000 1.174 73 D CA 0.354 54.422 54.000 0.114 0.000 0.883 73 D CB 0.968 41.823 40.800 0.092 0.000 1.149 73 D HN 0.079 nan 8.370 nan 0.000 0.488 74 Q N 3.758 123.627 119.800 0.115 0.000 2.167 74 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 74 Q C 1.936 178.007 176.000 0.118 0.000 0.970 74 Q CA 0.994 56.857 55.803 0.100 0.000 0.855 74 Q CB 0.109 28.885 28.738 0.064 0.000 0.911 74 Q HN 0.572 nan 8.270 nan 0.000 0.438 75 R N -0.287 120.296 120.500 0.137 0.000 2.092 75 R HA -0.098 4.242 4.340 0.000 0.000 0.231 75 R C 2.031 178.466 176.300 0.226 0.000 1.119 75 R CA 0.997 57.184 56.100 0.144 0.000 0.970 75 R CB -0.263 30.108 30.300 0.118 0.000 0.864 75 R HN 0.420 nan 8.270 nan 0.000 0.440 76 W N 2.064 123.401 121.300 0.062 0.000 2.381 76 W HA -0.171 4.489 4.660 0.000 0.000 0.301 76 W C 1.421 178.022 176.519 0.137 0.000 1.205 76 W CA 1.214 58.625 57.345 0.110 0.000 1.285 76 W CB 0.050 29.547 29.460 0.062 0.000 1.133 76 W HN 0.189 nan 8.180 nan 0.000 0.521 77 Q N 0.083 119.958 119.800 0.124 0.000 2.170 77 Q HA -0.168 4.172 4.340 0.000 0.000 0.203 77 Q C 2.401 178.369 176.000 -0.053 0.000 0.976 77 Q CA 1.852 57.657 55.803 0.003 0.000 0.858 77 Q CB -0.362 28.412 28.738 0.059 0.000 0.907 77 Q HN 0.250 nan 8.270 nan 0.000 0.433 78 A N -0.120 122.699 122.820 -0.002 0.000 1.970 78 A HA -0.105 4.215 4.320 0.000 0.000 0.216 78 A C 1.735 179.292 177.584 -0.045 0.000 1.170 78 A CA 0.530 52.559 52.037 -0.013 0.000 0.645 78 A CB -0.440 18.578 19.000 0.031 0.000 0.816 78 A HN 0.429 nan 8.150 nan 0.000 0.447 79 F N 0.107 119.932 119.950 -0.209 0.000 2.128 79 F HA -0.052 4.475 4.527 0.000 0.000 0.295 79 F C 1.772 177.327 175.800 -0.407 0.000 1.100 79 F CA 1.447 59.278 58.000 -0.282 0.000 1.260 79 F CB -0.187 38.638 39.000 -0.291 0.000 1.009 79 F HN 0.193 nan 8.300 nan 0.000 0.476 80 I N 1.336 121.517 120.570 -0.648 0.000 2.315 80 I HA -0.075 4.095 4.170 0.000 0.000 0.248 80 I C -1.048 174.775 176.117 -0.491 0.000 1.117 80 I CA 1.077 61.930 61.300 -0.745 0.000 1.404 80 I CB -1.520 35.997 38.000 -0.805 0.000 1.071 80 I HN -0.004 nan 8.210 nan 0.000 0.419 81 P HA -0.148 nan 4.420 nan 0.000 0.218 81 P C 1.604 178.740 177.300 -0.273 0.000 1.148 81 P CA 1.603 64.554 63.100 -0.248 0.000 0.822 81 P CB -0.138 31.456 31.700 -0.177 0.000 0.784 82 R N -1.346 118.928 120.500 -0.376 0.000 2.115 82 R HA -0.019 4.321 4.340 0.000 0.000 0.226 82 R C 2.112 178.179 176.300 -0.387 0.000 1.100 82 R CA 0.734 56.622 56.100 -0.354 0.000 0.980 82 R CB -0.941 29.134 30.300 -0.374 0.000 0.875 82 R HN 0.178 nan 8.270 nan 0.000 0.445 83 L N 0.373 121.248 121.223 -0.580 0.000 2.068 83 L HA -0.032 4.308 4.340 0.000 0.000 0.204 83 L C 1.984 178.760 176.870 -0.156 0.000 1.076 83 L CA 1.678 56.279 54.840 -0.399 0.000 0.753 83 L CB -0.270 41.482 42.059 -0.511 0.000 0.910 83 L HN -0.042 nan 8.230 nan 0.000 0.439 84 S N -1.266 114.317 115.700 -0.195 0.000 2.400 84 S HA -0.186 4.284 4.470 0.000 0.000 0.232 84 S C 1.975 176.523 174.600 -0.086 0.000 1.025 84 S CA 1.290 59.416 58.200 -0.124 0.000 0.993 84 S CB -0.517 62.599 63.200 -0.139 0.000 0.808 84 S HN 0.386 nan 8.310 nan 0.000 0.478 85 V N 1.804 121.663 119.914 -0.093 0.000 2.720 85 V HA -0.048 4.072 4.120 0.000 0.000 0.256 85 V C 1.422 177.499 176.094 -0.029 0.000 1.082 85 V CA 1.422 63.685 62.300 -0.062 0.000 1.101 85 V CB -0.405 31.376 31.823 -0.070 0.000 0.693 85 V HN 0.501 nan 8.190 nan 0.000 0.479 86 L N -0.531 120.691 121.223 -0.001 0.000 2.567 86 L HA 0.293 4.633 4.340 0.000 0.000 0.225 86 L C 0.589 177.487 176.870 0.046 0.000 1.119 86 L CA 0.157 55.026 54.840 0.048 0.000 0.871 86 L CB -0.048 42.086 42.059 0.125 0.000 1.036 86 L HN 0.152 nan 8.230 nan 0.000 0.459 87 I N 0.155 120.731 120.570 0.011 0.000 2.325 87 I HA 0.051 4.221 4.170 0.000 0.000 0.291 87 I C 1.111 177.205 176.117 -0.039 0.000 1.019 87 I CA -0.051 61.230 61.300 -0.032 0.000 1.302 87 I CB 1.800 39.726 38.000 -0.124 0.000 1.401 87 I HN -0.045 nan 8.210 nan 0.000 0.485 88 E N 3.707 123.893 120.200 -0.023 0.000 2.102 88 E HA 0.006 4.356 4.350 0.000 0.000 0.190 88 E C 0.001 176.592 176.600 -0.016 0.000 0.971 88 E CA 0.532 56.923 56.400 -0.015 0.000 0.821 88 E CB 0.459 30.157 29.700 -0.003 0.000 0.777 88 E HN 0.728 nan 8.360 nan 0.000 0.460 89 S N -1.507 114.188 115.700 -0.009 0.000 2.596 89 S HA 0.724 5.194 4.470 0.000 0.000 0.270 89 S C -0.765 173.851 174.600 0.026 0.000 1.155 89 S CA -0.504 57.697 58.200 0.001 0.000 0.827 89 S CB 1.659 64.870 63.200 0.018 0.000 1.130 89 S HN 0.140 nan 8.310 nan 0.000 0.467 90 S N -0.389 115.336 115.700 0.041 0.000 2.588 90 S HA 0.907 5.377 4.470 0.000 0.000 0.275 90 S C -1.412 173.273 174.600 0.140 0.000 1.130 90 S CA -0.794 57.497 58.200 0.152 0.000 0.855 90 S CB 1.816 65.031 63.200 0.024 0.000 1.116 90 S HN 1.256 nan 8.310 nan 0.000 0.472 91 E N 0.194 120.508 120.200 0.189 0.000 2.388 91 E HA 0.569 4.919 4.350 0.000 0.000 0.282 91 E C -1.869 174.789 176.600 0.097 0.000 1.026 91 E CA -0.993 55.474 56.400 0.111 0.000 0.820 91 E CB 1.161 30.902 29.700 0.069 0.000 1.226 91 E HN 0.690 nan 8.360 nan 0.000 0.432 92 N N 0.948 119.689 118.700 0.068 0.000 2.455 92 N HA 0.646 5.386 4.740 0.000 0.000 0.278 92 N C -1.118 174.412 175.510 0.032 0.000 1.291 92 N CA -0.987 52.090 53.050 0.046 0.000 0.780 92 N CB 1.867 40.391 38.487 0.063 0.000 1.520 92 N HN 0.801 nan 8.380 nan 0.000 0.486 93 R N -0.674 119.842 120.500 0.027 0.000 2.710 93 R HA 0.585 4.925 4.340 0.000 0.000 0.270 93 R C -1.238 175.082 176.300 0.034 0.000 1.021 93 R CA -0.964 55.151 56.100 0.024 0.000 0.889 93 R CB 1.062 31.370 30.300 0.014 0.000 1.243 93 R HN 0.355 nan 8.270 nan 0.000 0.464 94 I N 3.118 123.706 120.570 0.030 0.000 2.336 94 I HA 0.366 4.536 4.170 0.000 0.000 0.292 94 I C -0.151 175.984 176.117 0.029 0.000 0.991 94 I CA -0.838 60.486 61.300 0.040 0.000 1.227 94 I CB 1.250 39.269 38.000 0.032 0.000 1.366 94 I HN 0.527 nan 8.210 nan 0.000 0.466 95 L N 6.526 127.769 121.223 0.033 0.000 2.334 95 L HA 0.563 4.903 4.340 0.000 0.000 0.276 95 L C -0.469 176.409 176.870 0.012 0.000 1.014 95 L CA -0.713 54.135 54.840 0.013 0.000 0.815 95 L CB 1.978 44.039 42.059 0.003 0.000 1.268 95 L HN 0.305 nan 8.230 nan 0.000 0.428 96 L N 3.723 124.942 121.223 -0.007 0.000 2.294 96 L HA 0.431 4.771 4.340 0.000 0.000 0.283 96 L C -2.050 174.783 176.870 -0.062 0.000 1.015 96 L CA -1.809 53.023 54.840 -0.014 0.000 0.831 96 L CB 1.235 43.291 42.059 -0.005 0.000 1.217 96 L HN 0.344 nan 8.230 nan 0.000 0.420 97 P HA 0.041 nan 4.420 nan 0.000 0.265 97 P C 0.109 177.274 177.300 -0.225 0.000 1.187 97 P CA -0.116 62.897 63.100 -0.145 0.000 0.766 97 P CB 0.411 32.038 31.700 -0.121 0.000 0.820 98 T N -1.481 112.850 114.554 -0.371 0.000 2.813 98 T HA 0.064 4.414 4.350 0.000 0.000 0.297 98 T C 0.978 175.401 174.700 -0.462 0.000 1.036 98 T CA -0.339 61.444 62.100 -0.528 0.000 1.044 98 T CB 0.419 68.601 68.868 -1.144 0.000 0.993 98 T HN 0.471 nan 8.240 nan 0.000 0.535 99 D N -0.039 120.170 120.400 -0.319 0.000 2.350 99 D HA -0.098 4.542 4.640 0.000 0.000 0.216 99 D C 0.931 177.195 176.300 -0.061 0.000 0.968 99 D CA 0.620 54.519 54.000 -0.169 0.000 0.894 99 D CB -0.636 40.129 40.800 -0.058 0.000 0.909 99 D HN 0.715 nan 8.370 nan 0.000 0.520 100 F N -1.231 118.689 119.950 -0.050 0.000 2.654 100 F HA 0.446 4.973 4.527 0.000 0.000 0.303 100 F C 0.499 176.280 175.800 -0.032 0.000 1.099 100 F CA -1.263 56.715 58.000 -0.036 0.000 1.270 100 F CB -0.381 38.603 39.000 -0.027 0.000 1.024 100 F HN -0.119 nan 8.300 nan 0.000 0.548 101 S N 2.428 117.948 115.700 -0.300 0.000 2.505 101 S HA 0.266 4.736 4.470 0.000 0.000 0.276 101 S C -1.271 173.292 174.600 -0.061 0.000 1.274 101 S CA -1.054 57.042 58.200 -0.174 0.000 1.053 101 S CB 0.910 63.969 63.200 -0.236 0.000 0.919 101 S HN 0.000 nan 8.310 nan 0.000 0.490 102 P HA -0.076 nan 4.420 nan 0.000 0.216 102 P C 0.088 177.376 177.300 -0.019 0.000 1.150 102 P CA 0.600 63.699 63.100 -0.002 0.000 0.843 102 P CB 0.088 31.794 31.700 0.010 0.000 0.787 103 L N 0.684 121.888 121.223 -0.031 0.000 2.295 103 L HA 0.345 4.685 4.340 0.000 0.000 0.288 103 L C 0.461 177.300 176.870 -0.052 0.000 1.079 103 L CA -0.125 54.696 54.840 -0.033 0.000 0.830 103 L CB -0.780 41.262 42.059 -0.028 0.000 1.200 103 L HN 0.006 nan 8.230 nan 0.000 0.438 104 R N 0.000 120.474 120.500 -0.043 0.000 2.786 104 R HA 0.000 4.340 4.340 0.000 0.000 0.208 104 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 104 R CB 0.000 30.236 30.300 -0.106 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535