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 3d55_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSISASEARQ RLFPLIEQVN TDHQPVRITS RAGDAVLMSA DDYDAWQETV DATA SEQUENCE YLLRSPENAR RLMEAVARDK AGHSAFTKSV DELR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 S N 0.744 116.452 115.700 0.012 0.000 2.713 2 S HA 0.906 5.377 4.470 0.002 0.000 0.277 2 S C 0.012 174.618 174.600 0.010 0.000 1.168 2 S CA -0.772 57.436 58.200 0.013 0.000 0.994 2 S CB 1.424 64.632 63.200 0.014 0.000 1.054 2 S HN 0.544 nan 8.310 nan 0.000 0.555 3 I N -1.745 118.831 120.570 0.010 0.000 2.686 3 I HA 0.622 4.793 4.170 0.002 0.000 0.295 3 I C -0.154 175.968 176.117 0.008 0.000 1.114 3 I CA -1.054 60.252 61.300 0.008 0.000 1.038 3 I CB 2.231 40.236 38.000 0.008 0.000 1.238 3 I HN 0.729 nan 8.210 nan 0.000 0.420 4 S N 3.869 119.574 115.700 0.008 0.000 2.579 4 S HA 0.437 4.908 4.470 0.002 0.000 0.275 4 S C 1.312 175.916 174.600 0.007 0.000 1.345 4 S CA -0.029 58.176 58.200 0.007 0.000 1.031 4 S CB 1.566 64.770 63.200 0.007 0.000 0.892 4 S HN 1.057 nan 8.310 nan 0.000 0.529 5 A N 2.698 125.522 122.820 0.006 0.000 1.908 5 A HA -0.086 4.235 4.320 0.002 0.000 0.218 5 A C 2.390 179.978 177.584 0.007 0.000 1.181 5 A CA 2.102 54.142 52.037 0.005 0.000 0.627 5 A CB -1.731 17.271 19.000 0.004 0.000 0.818 5 A HN 1.079 nan 8.150 nan 0.000 0.445 6 S N 0.306 116.011 115.700 0.008 0.000 2.356 6 S HA -0.244 4.227 4.470 0.002 0.000 0.223 6 S C 1.874 176.481 174.600 0.013 0.000 1.032 6 S CA 1.492 59.698 58.200 0.010 0.000 1.005 6 S CB -0.564 62.641 63.200 0.009 0.000 0.867 6 S HN 0.852 nan 8.310 nan 0.000 0.449 7 E N 2.393 122.600 120.200 0.011 0.000 2.118 7 E HA -0.137 4.214 4.350 0.002 0.000 0.195 7 E C 1.986 178.595 176.600 0.016 0.000 0.992 7 E CA 1.092 57.499 56.400 0.013 0.000 0.804 7 E CB -0.487 29.220 29.700 0.011 0.000 0.741 7 E HN 0.525 nan 8.360 nan 0.000 0.458 8 A N 1.520 124.348 122.820 0.012 0.000 1.898 8 A HA -0.135 4.186 4.320 0.002 0.000 0.216 8 A C 2.337 179.930 177.584 0.015 0.000 1.181 8 A CA 1.390 53.433 52.037 0.010 0.000 0.620 8 A CB -0.566 18.436 19.000 0.002 0.000 0.819 8 A HN 0.224 nan 8.150 nan 0.000 0.442 9 R N -0.818 119.692 120.500 0.017 0.000 2.115 9 R HA -0.138 4.203 4.340 0.002 0.000 0.226 9 R C 2.254 178.584 176.300 0.050 0.000 1.100 9 R CA 1.705 57.820 56.100 0.025 0.000 0.980 9 R CB -0.275 30.037 30.300 0.019 0.000 0.875 9 R HN 0.515 nan 8.270 nan 0.000 0.445 10 Q N 1.291 121.117 119.800 0.043 0.000 1.975 10 Q HA -0.127 4.214 4.340 0.002 0.000 0.205 10 Q C 1.144 177.189 176.000 0.075 0.000 0.990 10 Q CA 1.954 57.787 55.803 0.051 0.000 0.845 10 Q CB -0.142 28.615 28.738 0.032 0.000 0.913 10 Q HN 0.164 nan 8.270 nan 0.000 0.420 11 R N 0.044 120.581 120.500 0.062 0.000 2.423 11 R HA 0.124 4.465 4.340 0.002 0.000 0.248 11 R C 1.477 177.828 176.300 0.085 0.000 1.019 11 R CA -0.124 56.019 56.100 0.072 0.000 1.119 11 R CB -0.282 30.043 30.300 0.041 0.000 1.176 11 R HN 0.184 nan 8.270 nan 0.000 0.526 12 L N -0.037 121.242 121.223 0.094 0.000 1.971 12 L HA -0.164 4.177 4.340 0.002 0.000 0.215 12 L C 1.330 178.182 176.870 -0.031 0.000 1.072 12 L CA 1.886 56.727 54.840 0.001 0.000 0.758 12 L CB -0.386 41.630 42.059 -0.070 0.000 0.889 12 L HN 0.143 nan 8.230 nan 0.000 0.433 13 F N -0.129 119.815 119.950 -0.010 0.000 2.043 13 F HA -0.218 4.311 4.527 0.002 0.000 0.297 13 F C -0.099 175.693 175.800 -0.014 0.000 1.118 13 F CA 2.457 60.450 58.000 -0.011 0.000 1.202 13 F CB -2.282 36.712 39.000 -0.010 0.000 0.965 13 F HN 0.211 nan 8.300 nan 0.000 0.482 14 P HA -0.138 nan 4.420 nan 0.000 0.218 14 P C 1.918 179.239 177.300 0.035 0.000 1.149 14 P CA 1.352 64.502 63.100 0.084 0.000 0.817 14 P CB -0.081 31.659 31.700 0.067 0.000 0.785 15 L N -1.408 119.830 121.223 0.025 0.000 2.046 15 L HA -0.157 4.185 4.340 0.002 0.000 0.208 15 L C 2.399 179.253 176.870 -0.026 0.000 1.077 15 L CA 1.351 56.188 54.840 -0.006 0.000 0.747 15 L CB -0.722 41.331 42.059 -0.011 0.000 0.896 15 L HN -0.067 nan 8.230 nan 0.000 0.432 16 I N -0.214 120.328 120.570 -0.046 0.000 2.179 16 I HA -0.322 3.849 4.170 0.002 0.000 0.242 16 I C 2.595 178.688 176.117 -0.040 0.000 1.088 16 I CA 1.400 62.659 61.300 -0.067 0.000 1.357 16 I CB -0.190 37.731 38.000 -0.132 0.000 1.051 16 I HN 0.290 nan 8.210 nan 0.000 0.409 17 E N 0.238 120.428 120.200 -0.016 0.000 2.118 17 E HA -0.317 4.034 4.350 0.002 0.000 0.195 17 E C 2.179 178.753 176.600 -0.044 0.000 0.992 17 E CA 1.424 57.816 56.400 -0.013 0.000 0.804 17 E CB 0.012 29.722 29.700 0.016 0.000 0.741 17 E HN 0.484 nan 8.360 nan 0.000 0.458 18 Q N -0.067 119.708 119.800 -0.041 0.000 2.096 18 Q HA -0.083 4.259 4.340 0.002 0.000 0.197 18 Q C 2.184 178.133 176.000 -0.085 0.000 0.964 18 Q CA 0.862 56.630 55.803 -0.060 0.000 0.838 18 Q CB 0.176 28.893 28.738 -0.035 0.000 0.906 18 Q HN 0.177 nan 8.270 nan 0.000 0.444 19 V N 1.929 121.807 119.914 -0.059 0.000 2.568 19 V HA -0.248 3.873 4.120 0.002 0.000 0.253 19 V C 1.890 177.944 176.094 -0.067 0.000 1.072 19 V CA 1.797 64.068 62.300 -0.049 0.000 1.084 19 V CB -0.469 31.338 31.823 -0.025 0.000 0.676 19 V HN 0.445 nan 8.190 nan 0.000 0.469 20 N N -0.891 117.759 118.700 -0.084 0.000 2.278 20 N HA -0.073 4.668 4.740 0.002 0.000 0.181 20 N C 1.826 177.136 175.510 -0.332 0.000 1.023 20 N CA 1.631 54.634 53.050 -0.078 0.000 0.862 20 N CB -0.051 38.426 38.487 -0.017 0.000 1.003 20 N HN 0.437 nan 8.380 nan 0.000 0.431 21 T N 1.623 116.013 114.554 -0.273 0.000 2.622 21 T HA -0.165 4.186 4.350 0.002 0.000 0.266 21 T C 1.302 175.690 174.700 -0.520 0.000 1.047 21 T CA 1.849 63.751 62.100 -0.330 0.000 1.159 21 T CB -0.446 68.326 68.868 -0.159 0.000 0.863 21 T HN 0.433 nan 8.240 nan 0.000 0.422 22 D N 0.187 120.367 120.400 -0.367 0.000 2.350 22 D HA -0.023 4.618 4.640 0.002 0.000 0.213 22 D C 0.380 176.534 176.300 -0.244 0.000 1.031 22 D CA 0.201 54.038 54.000 -0.270 0.000 0.861 22 D CB -0.778 39.954 40.800 -0.113 0.000 0.926 22 D HN 0.674 nan 8.370 nan 0.000 0.520 23 H N -1.420 117.629 119.070 -0.035 0.000 3.179 23 H HA -0.185 4.372 4.556 0.002 0.000 0.250 23 H C -0.569 174.720 175.328 -0.065 0.000 1.142 23 H CA 1.131 57.148 56.048 -0.053 0.000 1.165 23 H CB -2.153 27.571 29.762 -0.064 0.000 1.253 23 H HN 0.368 nan 8.280 nan 0.000 0.325 24 Q N 1.637 121.440 119.800 0.005 0.000 2.296 24 Q HA 0.314 4.655 4.340 0.002 0.000 0.257 24 Q C -2.438 173.557 176.000 -0.008 0.000 0.942 24 Q CA -2.086 53.712 55.803 -0.008 0.000 0.939 24 Q CB 1.230 29.962 28.738 -0.011 0.000 1.198 24 Q HN 0.142 nan 8.270 nan 0.000 0.429 25 P HA 0.001 nan 4.420 nan 0.000 0.268 25 P C -0.904 176.407 177.300 0.018 0.000 1.205 25 P CA -0.085 63.024 63.100 0.014 0.000 0.771 25 P CB 0.628 32.349 31.700 0.034 0.000 0.858 26 V N 3.913 123.838 119.914 0.017 0.000 2.581 26 V HA 0.426 4.547 4.120 0.002 0.000 0.303 26 V C 0.491 176.598 176.094 0.022 0.000 1.041 26 V CA -0.677 61.631 62.300 0.014 0.000 0.907 26 V CB 1.640 33.465 31.823 0.005 0.000 0.994 26 V HN 0.463 nan 8.190 nan 0.000 0.442 27 R N 3.606 124.120 120.500 0.022 0.000 2.346 27 R HA 0.714 5.055 4.340 0.002 0.000 0.311 27 R C -1.368 174.943 176.300 0.018 0.000 0.983 27 R CA -0.523 55.593 56.100 0.026 0.000 0.880 27 R CB 1.073 31.391 30.300 0.029 0.000 1.100 27 R HN 0.687 nan 8.270 nan 0.000 0.453 28 I N 2.829 123.409 120.570 0.017 0.000 2.436 28 I HA 0.270 4.441 4.170 0.002 0.000 0.289 28 I C -0.515 175.609 176.117 0.012 0.000 1.010 28 I CA -0.578 60.729 61.300 0.011 0.000 1.098 28 I CB 2.442 40.446 38.000 0.007 0.000 1.266 28 I HN 0.515 nan 8.210 nan 0.000 0.434 29 T N 4.237 118.797 114.554 0.010 0.000 2.792 29 T HA 0.602 4.954 4.350 0.002 0.000 0.280 29 T C -0.296 174.409 174.700 0.008 0.000 0.990 29 T CA -0.638 61.468 62.100 0.010 0.000 0.960 29 T CB 1.379 70.254 68.868 0.010 0.000 0.939 29 T HN 0.739 nan 8.240 nan 0.000 0.439 30 S N 2.340 118.044 115.700 0.007 0.000 2.638 30 S HA 0.475 4.946 4.470 0.002 0.000 0.274 30 S C 0.973 175.576 174.600 0.005 0.000 1.157 30 S CA -1.040 57.163 58.200 0.006 0.000 0.826 30 S CB 1.507 64.710 63.200 0.005 0.000 1.139 30 S HN 0.546 nan 8.310 nan 0.000 0.474 31 R N 0.879 121.382 120.500 0.005 0.000 2.235 31 R HA 0.193 4.534 4.340 0.002 0.000 0.213 31 R C 1.507 177.809 176.300 0.004 0.000 1.059 31 R CA 1.379 57.481 56.100 0.004 0.000 0.997 31 R CB -1.742 28.561 30.300 0.004 0.000 0.884 31 R HN 0.743 nan 8.270 nan 0.000 0.462 32 A N 0.726 123.548 122.820 0.003 0.000 2.251 32 A HA 0.456 4.777 4.320 0.002 0.000 0.209 32 A C 0.804 178.390 177.584 0.003 0.000 1.187 32 A CA 0.514 52.553 52.037 0.003 0.000 0.823 32 A CB -0.125 18.876 19.000 0.002 0.000 0.846 32 A HN 0.694 nan 8.150 nan 0.000 0.486 33 G N -0.893 107.910 108.800 0.004 0.000 2.423 33 G HA2 0.171 4.132 3.960 0.002 0.000 0.684 33 G HA3 0.171 4.132 3.960 0.002 0.000 0.684 33 G C -1.849 173.055 174.900 0.007 0.000 1.309 33 G CA -0.469 44.635 45.100 0.006 0.000 0.950 33 G HN 0.116 nan 8.290 nan 0.000 0.587 34 D N 0.143 120.549 120.400 0.010 0.000 2.198 34 D HA 0.814 5.455 4.640 0.002 0.000 0.247 34 D C 0.564 176.873 176.300 0.015 0.000 1.010 34 D CA 0.832 54.840 54.000 0.013 0.000 0.880 34 D CB 1.783 42.593 40.800 0.016 0.000 1.209 34 D HN 1.065 nan 8.370 nan 0.000 0.451 35 A N 0.750 123.580 122.820 0.017 0.000 2.532 35 A HA 0.775 5.096 4.320 0.002 0.000 0.290 35 A C -1.311 176.290 177.584 0.028 0.000 1.143 35 A CA -0.594 51.454 52.037 0.019 0.000 0.728 35 A CB 1.545 20.549 19.000 0.007 0.000 1.317 35 A HN 0.302 nan 8.150 nan 0.000 0.414 36 V N 0.571 120.507 119.914 0.037 0.000 2.709 36 V HA 0.573 4.694 4.120 0.002 0.000 0.308 36 V C -1.157 174.959 176.094 0.036 0.000 1.062 36 V CA -0.438 61.891 62.300 0.050 0.000 0.901 36 V CB 1.571 33.448 31.823 0.090 0.000 1.003 36 V HN 0.867 nan 8.190 nan 0.000 0.425 37 L N 6.700 127.937 121.223 0.023 0.000 2.322 37 L HA 0.906 5.247 4.340 0.002 0.000 0.281 37 L C -0.413 176.468 176.870 0.018 0.000 1.014 37 L CA 0.023 54.865 54.840 0.004 0.000 0.815 37 L CB 1.431 43.481 42.059 -0.015 0.000 1.247 37 L HN 0.853 nan 8.230 nan 0.000 0.421 38 M N 2.003 121.616 119.600 0.021 0.000 2.755 38 M HA 0.638 5.119 4.480 0.002 0.000 0.273 38 M C -0.725 175.594 176.300 0.031 0.000 1.278 38 M CA -0.705 54.616 55.300 0.036 0.000 0.819 38 M CB 1.756 34.406 32.600 0.082 0.000 1.694 38 M HN 0.529 nan 8.290 nan 0.000 0.460 39 S N 0.689 116.417 115.700 0.046 0.000 2.585 39 S HA 0.553 5.024 4.470 0.002 0.000 0.273 39 S C 1.001 175.642 174.600 0.069 0.000 1.339 39 S CA -0.142 58.089 58.200 0.051 0.000 1.028 39 S CB 1.242 64.497 63.200 0.091 0.000 0.906 39 S HN 0.952 nan 8.310 nan 0.000 0.528 40 A N 1.338 124.185 122.820 0.045 0.000 1.972 40 A HA -0.078 4.243 4.320 0.002 0.000 0.219 40 A C 1.704 179.357 177.584 0.115 0.000 1.169 40 A CA 1.603 53.677 52.037 0.062 0.000 0.635 40 A CB -0.901 18.112 19.000 0.022 0.000 0.810 40 A HN 0.863 nan 8.150 nan 0.000 0.446 41 D N 0.124 120.570 120.400 0.077 0.000 2.144 41 D HA -0.092 4.549 4.640 0.002 0.000 0.200 41 D C 1.269 177.593 176.300 0.040 0.000 0.978 41 D CA 1.294 55.326 54.000 0.053 0.000 0.833 41 D CB -0.382 40.430 40.800 0.020 0.000 0.961 41 D HN 0.364 nan 8.370 nan 0.000 0.470 42 D N -0.631 119.787 120.400 0.030 0.000 2.117 42 D HA -0.152 4.489 4.640 0.002 0.000 0.197 42 D C 1.829 178.161 176.300 0.054 0.000 0.987 42 D CA 0.657 54.622 54.000 -0.058 0.000 0.829 42 D CB -0.333 40.401 40.800 -0.110 0.000 0.961 42 D HN 0.284 nan 8.370 nan 0.000 0.460 43 Y N 1.426 121.756 120.300 0.050 0.000 2.184 43 Y HA -0.159 4.392 4.550 0.002 0.000 0.290 43 Y C 1.720 177.716 175.900 0.160 0.000 1.129 43 Y CA 1.476 59.675 58.100 0.166 0.000 1.144 43 Y CB 0.014 38.547 38.460 0.122 0.000 0.995 43 Y HN -0.170 nan 8.280 nan 0.000 0.513 44 D N 0.244 120.817 120.400 0.288 0.000 2.123 44 D HA -0.196 4.445 4.640 0.002 0.000 0.196 44 D C 2.238 178.582 176.300 0.074 0.000 0.992 44 D CA 1.568 55.663 54.000 0.158 0.000 0.833 44 D CB -0.596 40.282 40.800 0.131 0.000 0.954 44 D HN 0.489 nan 8.370 nan 0.000 0.455 45 A N 0.254 123.115 122.820 0.068 0.000 1.969 45 A HA -0.161 4.160 4.320 0.002 0.000 0.218 45 A C 2.077 179.730 177.584 0.115 0.000 1.169 45 A CA 0.811 52.879 52.037 0.052 0.000 0.635 45 A CB -0.846 18.152 19.000 -0.004 0.000 0.810 45 A HN 0.235 nan 8.150 nan 0.000 0.445 46 W N 0.552 121.796 121.300 -0.093 0.000 2.353 46 W HA -0.160 4.501 4.660 0.001 0.000 0.319 46 W C 2.535 178.969 176.519 -0.141 0.000 1.207 46 W CA 1.527 58.798 57.345 -0.124 0.000 1.291 46 W CB -1.089 28.266 29.460 -0.174 0.000 1.159 46 W HN 0.488 nan 8.180 nan 0.000 0.478 47 Q N -0.505 119.287 119.800 -0.014 0.000 2.045 47 Q HA -0.277 4.064 4.340 0.002 0.000 0.206 47 Q C 2.076 178.091 176.000 0.025 0.000 0.991 47 Q CA 2.316 58.064 55.803 -0.091 0.000 0.851 47 Q CB -0.392 28.253 28.738 -0.154 0.000 0.911 47 Q HN 0.133 nan 8.270 nan 0.000 0.418 48 E N -0.279 119.952 120.200 0.050 0.000 2.047 48 E HA -0.128 4.223 4.350 0.002 0.000 0.191 48 E C 1.825 178.518 176.600 0.155 0.000 0.987 48 E CA 1.993 58.454 56.400 0.102 0.000 0.799 48 E CB -0.257 29.485 29.700 0.069 0.000 0.752 48 E HN 0.248 nan 8.360 nan 0.000 0.449 49 T N 0.039 114.661 114.554 0.114 0.000 2.788 49 T HA -0.121 4.230 4.350 0.002 0.000 0.268 49 T C 1.896 176.644 174.700 0.079 0.000 1.044 49 T CA 1.362 63.520 62.100 0.097 0.000 1.139 49 T CB -0.329 68.597 68.868 0.096 0.000 0.867 49 T HN 0.014 nan 8.240 nan 0.000 0.454 50 V N 0.628 120.588 119.914 0.077 0.000 2.358 50 V HA -0.159 3.963 4.120 0.002 0.000 0.246 50 V C 2.032 178.146 176.094 0.033 0.000 1.047 50 V CA 1.535 63.851 62.300 0.027 0.000 1.035 50 V CB -0.778 31.025 31.823 -0.033 0.000 0.658 50 V HN 0.529 nan 8.190 nan 0.000 0.452 51 Y N 0.665 120.948 120.300 -0.028 0.000 2.128 51 Y HA -0.243 4.308 4.550 0.002 0.000 0.284 51 Y C 2.189 178.081 175.900 -0.013 0.000 1.154 51 Y CA 1.704 59.790 58.100 -0.023 0.000 1.149 51 Y CB -0.357 38.092 38.460 -0.018 0.000 0.976 51 Y HN 0.150 nan 8.280 nan 0.000 0.505 52 L N -0.546 120.635 121.223 -0.069 0.000 2.083 52 L HA -0.236 4.105 4.340 0.002 0.000 0.209 52 L C 2.004 178.770 176.870 -0.173 0.000 1.083 52 L CA 0.621 55.365 54.840 -0.160 0.000 0.752 52 L CB -0.545 41.520 42.059 0.009 0.000 0.899 52 L HN 0.280 nan 8.230 nan 0.000 0.433 53 L N -0.535 120.625 121.223 -0.104 0.000 2.551 53 L HA -0.092 4.249 4.340 0.002 0.000 0.228 53 L C 2.341 179.144 176.870 -0.111 0.000 1.153 53 L CA 1.112 55.902 54.840 -0.085 0.000 0.851 53 L CB -1.346 40.685 42.059 -0.046 0.000 0.959 53 L HN 0.224 nan 8.230 nan 0.000 0.451 54 R N -0.325 120.072 120.500 -0.173 0.000 2.208 54 R HA -0.179 4.162 4.340 0.002 0.000 0.262 54 R C 0.348 176.570 176.300 -0.131 0.000 1.166 54 R CA 1.399 57.394 56.100 -0.175 0.000 0.987 54 R CB -0.116 30.012 30.300 -0.287 0.000 0.887 54 R HN 0.276 nan 8.270 nan 0.000 0.459 55 S N -0.378 115.243 115.700 -0.131 0.000 2.474 55 S HA 0.236 4.707 4.470 0.002 0.000 0.321 55 S C -2.063 172.497 174.600 -0.068 0.000 1.080 55 S CA -1.333 56.815 58.200 -0.086 0.000 1.106 55 S CB 2.155 65.306 63.200 -0.082 0.000 0.984 55 S HN -0.061 nan 8.310 nan 0.000 0.464 56 P HA -0.103 nan 4.420 nan 0.000 0.219 56 P C 1.303 178.585 177.300 -0.030 0.000 1.146 56 P CA 0.838 63.916 63.100 -0.036 0.000 0.808 56 P CB 0.226 31.910 31.700 -0.028 0.000 0.779 57 E N -0.605 119.577 120.200 -0.030 0.000 2.209 57 E HA -0.172 4.179 4.350 0.002 0.000 0.196 57 E C 1.465 178.052 176.600 -0.023 0.000 0.993 57 E CA 0.910 57.296 56.400 -0.023 0.000 0.819 57 E CB -1.009 28.678 29.700 -0.021 0.000 0.745 57 E HN 0.489 nan 8.360 nan 0.000 0.477 58 N N 0.731 119.410 118.700 -0.034 0.000 2.430 58 N HA -0.139 4.602 4.740 0.002 0.000 0.186 58 N C 1.760 177.261 175.510 -0.016 0.000 1.032 58 N CA 0.675 53.708 53.050 -0.029 0.000 0.893 58 N CB -0.015 38.443 38.487 -0.048 0.000 0.957 58 N HN 0.125 nan 8.380 nan 0.000 0.442 59 A N 1.692 124.502 122.820 -0.016 0.000 1.877 59 A HA -0.172 4.149 4.320 0.002 0.000 0.216 59 A C 2.117 179.700 177.584 -0.002 0.000 1.186 59 A CA 1.151 53.184 52.037 -0.007 0.000 0.620 59 A CB -0.520 18.476 19.000 -0.006 0.000 0.822 59 A HN 0.226 nan 8.150 nan 0.000 0.443 60 R N -0.422 120.076 120.500 -0.003 0.000 2.096 60 R HA -0.098 4.243 4.340 0.002 0.000 0.235 60 R C 2.243 178.545 176.300 0.004 0.000 1.127 60 R CA 1.382 57.482 56.100 0.001 0.000 0.968 60 R CB -0.259 30.041 30.300 0.000 0.000 0.861 60 R HN 0.500 nan 8.270 nan 0.000 0.440 61 R N 0.280 120.782 120.500 0.003 0.000 2.115 61 R HA -0.114 4.227 4.340 0.002 0.000 0.230 61 R C 2.280 178.586 176.300 0.009 0.000 1.111 61 R CA 0.924 57.028 56.100 0.007 0.000 0.976 61 R CB -0.343 29.960 30.300 0.005 0.000 0.870 61 R HN 0.201 nan 8.270 nan 0.000 0.445 62 L N 1.292 122.520 121.223 0.007 0.000 1.988 62 L HA -0.154 4.187 4.340 0.002 0.000 0.207 62 L C 2.386 179.262 176.870 0.009 0.000 1.071 62 L CA 1.709 56.555 54.840 0.010 0.000 0.744 62 L CB -0.660 41.406 42.059 0.011 0.000 0.893 62 L HN 0.119 nan 8.230 nan 0.000 0.433 63 M N -0.670 118.934 119.600 0.008 0.000 2.088 63 M HA -0.317 4.164 4.480 0.002 0.000 0.256 63 M C 1.981 178.287 176.300 0.010 0.000 1.071 63 M CA 2.538 57.843 55.300 0.007 0.000 1.097 63 M CB -0.453 32.150 32.600 0.006 0.000 1.315 63 M HN 0.425 nan 8.290 nan 0.000 0.406 64 E N 0.202 120.409 120.200 0.012 0.000 2.106 64 E HA -0.127 4.224 4.350 0.002 0.000 0.192 64 E C 2.115 178.727 176.600 0.019 0.000 0.984 64 E CA 1.127 57.536 56.400 0.016 0.000 0.806 64 E CB -0.222 29.488 29.700 0.017 0.000 0.750 64 E HN 0.735 nan 8.360 nan 0.000 0.458 65 A N 1.028 123.858 122.820 0.017 0.000 1.933 65 A HA -0.138 4.183 4.320 0.002 0.000 0.218 65 A C 2.473 180.065 177.584 0.014 0.000 1.175 65 A CA 1.126 53.173 52.037 0.017 0.000 0.628 65 A CB -0.528 18.480 19.000 0.014 0.000 0.814 65 A HN 0.110 nan 8.150 nan 0.000 0.444 66 V N -0.315 119.605 119.914 0.010 0.000 2.453 66 V HA -0.171 3.950 4.120 0.002 0.000 0.247 66 V C 3.009 179.109 176.094 0.010 0.000 1.048 66 V CA 1.641 63.945 62.300 0.006 0.000 1.049 66 V CB -1.136 30.688 31.823 0.002 0.000 0.672 66 V HN 0.604 nan 8.190 nan 0.000 0.457 67 A N 0.161 122.988 122.820 0.013 0.000 1.902 67 A HA -0.227 4.094 4.320 0.002 0.000 0.217 67 A C 2.386 179.985 177.584 0.024 0.000 1.181 67 A CA 1.778 53.825 52.037 0.017 0.000 0.623 67 A CB -0.482 18.528 19.000 0.017 0.000 0.818 67 A HN 0.488 nan 8.150 nan 0.000 0.443 68 R N -0.463 120.055 120.500 0.030 0.000 2.115 68 R HA -0.092 4.249 4.340 0.002 0.000 0.230 68 R C 1.381 177.703 176.300 0.038 0.000 1.111 68 R CA 1.226 57.352 56.100 0.043 0.000 0.976 68 R CB -0.315 30.017 30.300 0.054 0.000 0.870 68 R HN 0.501 nan 8.270 nan 0.000 0.445 69 D N 0.717 121.131 120.400 0.023 0.000 2.144 69 D HA -0.132 4.509 4.640 0.002 0.000 0.199 69 D C 1.540 177.852 176.300 0.019 0.000 0.984 69 D CA 1.311 55.320 54.000 0.015 0.000 0.834 69 D CB 0.046 40.848 40.800 0.004 0.000 0.955 69 D HN 0.215 nan 8.370 nan 0.000 0.465 70 K N 0.509 120.920 120.400 0.018 0.000 2.243 70 K HA 0.118 4.440 4.320 0.002 0.000 0.201 70 K C 2.066 178.681 176.600 0.024 0.000 1.051 70 K CA 0.535 56.832 56.287 0.017 0.000 0.970 70 K CB 0.206 32.713 32.500 0.011 0.000 0.755 70 K HN -0.017 nan 8.250 nan 0.000 0.465 71 A N 1.661 124.500 122.820 0.032 0.000 1.845 71 A HA 0.103 4.424 4.320 0.002 0.000 0.215 71 A C 1.146 178.758 177.584 0.047 0.000 1.195 71 A CA 1.800 53.860 52.037 0.038 0.000 0.616 71 A CB -0.572 18.454 19.000 0.043 0.000 0.832 71 A HN 0.423 nan 8.150 nan 0.000 0.443 72 G N -4.044 104.795 108.800 0.064 0.000 2.347 72 G HA2 0.117 4.078 3.960 0.002 0.000 0.341 72 G HA3 0.117 4.078 3.960 0.002 0.000 0.341 72 G C 0.117 175.101 174.900 0.141 0.000 1.287 72 G CA 0.523 45.672 45.100 0.082 0.000 0.984 72 G HN 0.680 nan 8.290 nan 0.000 0.526 73 H N 0.372 119.464 119.070 0.038 0.000 2.403 73 H HA 0.104 4.660 4.556 0.001 0.000 0.298 73 H C 2.794 178.194 175.328 0.120 0.000 1.059 73 H CA 2.612 58.695 56.048 0.058 0.000 1.363 73 H CB -0.290 29.491 29.762 0.031 0.000 1.410 73 H HN 0.443 nan 8.280 nan 0.000 0.528 74 S N 0.290 116.014 115.700 0.041 0.000 2.429 74 S HA -0.374 4.097 4.470 0.002 0.000 0.251 74 S C 2.351 176.946 174.600 -0.008 0.000 1.104 74 S CA 1.818 60.014 58.200 -0.007 0.000 1.130 74 S CB -0.923 62.292 63.200 0.024 0.000 1.000 74 S HN 0.713 nan 8.310 nan 0.000 0.449 75 A N 0.295 123.140 122.820 0.042 0.000 1.929 75 A HA 0.044 4.365 4.320 0.002 0.000 0.216 75 A C 1.846 179.456 177.584 0.044 0.000 1.176 75 A CA 1.264 53.325 52.037 0.040 0.000 0.628 75 A CB -0.755 18.283 19.000 0.063 0.000 0.816 75 A HN 0.450 nan 8.150 nan 0.000 0.444 76 F N 1.491 121.395 119.950 -0.076 0.000 2.043 76 F HA -0.208 4.319 4.527 0.000 0.000 0.297 76 F C 2.543 178.268 175.800 -0.125 0.000 1.121 76 F CA 2.484 60.434 58.000 -0.084 0.000 1.199 76 F CB -0.830 38.135 39.000 -0.058 0.000 0.968 76 F HN 0.210 nan 8.300 nan 0.000 0.478 77 T N 0.775 115.237 114.554 -0.154 0.000 2.778 77 T HA -0.232 4.119 4.350 0.002 0.000 0.269 77 T C 2.107 176.696 174.700 -0.185 0.000 1.050 77 T CA 1.557 63.539 62.100 -0.198 0.000 1.137 77 T CB -0.297 68.473 68.868 -0.164 0.000 0.860 77 T HN 0.146 nan 8.240 nan 0.000 0.468 78 K N 1.045 121.357 120.400 -0.146 0.000 2.076 78 K HA 0.013 4.334 4.320 0.002 0.000 0.204 78 K C 2.476 178.993 176.600 -0.138 0.000 1.051 78 K CA 1.008 57.228 56.287 -0.111 0.000 0.949 78 K CB -0.418 32.041 32.500 -0.068 0.000 0.726 78 K HN 0.242 nan 8.250 nan 0.000 0.443 79 S N 1.148 116.740 115.700 -0.180 0.000 2.392 79 S HA -0.187 4.284 4.470 0.002 0.000 0.225 79 S C 2.118 176.563 174.600 -0.259 0.000 1.041 79 S CA 1.857 59.928 58.200 -0.216 0.000 1.100 79 S CB -0.678 62.361 63.200 -0.267 0.000 1.029 79 S HN 0.149 nan 8.310 nan 0.000 0.424 80 V N 2.619 122.287 119.914 -0.410 0.000 2.236 80 V HA -0.330 3.791 4.120 0.002 0.000 0.255 80 V C 2.168 178.157 176.094 -0.176 0.000 1.068 80 V CA 2.431 64.538 62.300 -0.322 0.000 1.044 80 V CB -1.011 30.610 31.823 -0.338 0.000 0.653 80 V HN 0.416 nan 8.190 nan 0.000 0.448 81 D N -0.462 119.849 120.400 -0.148 0.000 2.123 81 D HA -0.121 4.520 4.640 0.002 0.000 0.196 81 D C 1.279 177.532 176.300 -0.078 0.000 0.992 81 D CA 1.170 55.115 54.000 -0.093 0.000 0.833 81 D CB -0.370 40.385 40.800 -0.076 0.000 0.954 81 D HN 0.727 nan 8.370 nan 0.000 0.455 82 E N 0.439 120.589 120.200 -0.085 0.000 2.417 82 E HA 0.176 4.527 4.350 0.002 0.000 0.261 82 E C -0.667 175.897 176.600 -0.061 0.000 1.000 82 E CA -0.084 56.278 56.400 -0.064 0.000 0.919 82 E CB 0.316 29.980 29.700 -0.060 0.000 0.955 82 E HN -0.136 nan 8.360 nan 0.000 0.455 83 L N 3.309 124.505 121.223 -0.045 0.000 2.250 83 L HA 0.536 4.877 4.340 0.002 0.000 0.252 83 L C 0.115 176.967 176.870 -0.029 0.000 1.054 83 L CA -1.059 53.757 54.840 -0.039 0.000 0.856 83 L CB 1.385 43.422 42.059 -0.037 0.000 1.443 83 L HN 0.869 nan 8.230 nan 0.000 0.427 84 R N 0.000 120.485 120.500 -0.025 0.000 2.786 84 R HA 0.000 4.341 4.340 0.002 0.000 0.208 84 R CA 0.000 56.088 56.100 -0.019 0.000 0.921 84 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535