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 1c70_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.705 31.700 0.009 0.000 0.726 2 Q N 0.950 120.757 119.800 0.012 0.000 2.307 2 Q HA 0.548 4.890 4.340 0.002 0.000 0.262 2 Q C -0.817 175.192 176.000 0.015 0.000 0.961 2 Q CA -0.746 55.065 55.803 0.012 0.000 0.882 2 Q CB 0.875 29.625 28.738 0.020 0.000 1.264 2 Q HN 0.295 nan 8.270 nan 0.000 0.446 3 I N 4.087 124.661 120.570 0.007 0.000 2.362 3 I HA 0.235 4.407 4.170 0.002 0.000 0.289 3 I C 0.603 176.723 176.117 0.004 0.000 0.994 3 I CA -0.461 60.845 61.300 0.010 0.000 1.158 3 I CB 0.998 38.995 38.000 -0.004 0.000 1.315 3 I HN 0.664 nan 8.210 nan 0.000 0.451 4 T N 3.772 118.342 114.554 0.027 0.000 2.874 4 T HA 0.596 4.947 4.350 0.002 0.000 0.281 4 T C 0.537 175.207 174.700 -0.050 0.000 0.994 4 T CA -0.675 61.414 62.100 -0.018 0.000 1.015 4 T CB 1.666 70.579 68.868 0.075 0.000 1.028 4 T HN 0.447 nan 8.240 nan 0.000 0.523 5 L N 0.635 121.735 121.223 -0.205 0.000 3.034 5 L HA 0.332 4.673 4.340 0.002 0.000 0.245 5 L C 0.759 177.541 176.870 -0.147 0.000 1.295 5 L CA -0.571 54.170 54.840 -0.164 0.000 1.068 5 L CB -0.400 41.539 42.059 -0.200 0.000 1.426 5 L HN 0.772 nan 8.230 nan 0.000 0.531 6 W N 0.128 121.419 121.300 -0.015 0.000 2.443 6 W HA 0.004 4.665 4.660 0.002 0.000 0.296 6 W C 1.169 177.680 176.519 -0.014 0.000 1.202 6 W CA -0.057 57.280 57.345 -0.014 0.000 1.312 6 W CB 0.217 29.670 29.460 -0.011 0.000 1.120 6 W HN 0.183 nan 8.180 nan 0.000 0.536 7 Q N -0.266 119.666 119.800 0.219 0.000 2.240 7 Q HA 0.392 4.733 4.340 0.002 0.000 0.260 7 Q C -0.306 175.732 176.000 0.063 0.000 1.018 7 Q CA -0.934 54.938 55.803 0.115 0.000 0.898 7 Q CB 0.796 29.588 28.738 0.090 0.000 1.301 7 Q HN -0.162 nan 8.270 nan 0.000 0.469 8 R N 2.266 122.788 120.500 0.037 0.000 2.538 8 R HA 0.044 4.385 4.340 0.002 0.000 0.282 8 R C -1.876 174.431 176.300 0.011 0.000 1.009 8 R CA -0.699 55.410 56.100 0.015 0.000 1.063 8 R CB 0.106 30.411 30.300 0.009 0.000 0.945 8 R HN 0.404 nan 8.270 nan 0.000 0.414 9 P HA 0.013 nan 4.420 nan 0.000 0.244 9 P C -0.768 176.529 177.300 -0.005 0.000 1.769 9 P CA 0.133 63.231 63.100 -0.003 0.000 1.102 9 P CB 0.287 31.978 31.700 -0.015 0.000 1.937 10 L N 3.740 124.963 121.223 0.001 0.000 2.334 10 L HA 0.430 4.771 4.340 0.002 0.000 0.277 10 L C 0.783 177.651 176.870 -0.002 0.000 1.075 10 L CA -0.433 54.406 54.840 -0.002 0.000 0.804 10 L CB 1.855 43.915 42.059 0.002 0.000 1.174 10 L HN 0.130 nan 8.230 nan 0.000 0.438 11 V N -0.211 119.699 119.914 -0.005 0.000 3.159 11 V HA 0.656 4.778 4.120 0.002 0.000 0.308 11 V C -0.183 175.908 176.094 -0.004 0.000 1.190 11 V CA -0.833 61.463 62.300 -0.005 0.000 1.037 11 V CB 1.857 33.672 31.823 -0.013 0.000 1.060 11 V HN 0.733 nan 8.190 nan 0.000 0.437 12 T N 3.680 118.234 114.554 -0.000 0.000 2.771 12 T HA 0.716 5.067 4.350 0.002 0.000 0.291 12 T C -0.014 174.687 174.700 0.002 0.000 0.954 12 T CA -0.062 62.039 62.100 0.001 0.000 1.045 12 T CB 0.724 69.595 68.868 0.004 0.000 0.917 12 T HN 0.989 nan 8.240 nan 0.000 0.484 13 I N -0.416 120.154 120.570 -0.001 0.000 2.562 13 I HA 0.697 4.868 4.170 0.002 0.000 0.301 13 I C -0.397 175.720 176.117 -0.001 0.000 1.003 13 I CA -1.164 60.136 61.300 0.000 0.000 1.127 13 I CB 1.811 39.808 38.000 -0.004 0.000 1.304 13 I HN 0.354 nan 8.210 nan 0.000 0.446 14 K N 5.295 125.696 120.400 0.002 0.000 2.274 14 K HA 0.665 4.986 4.320 0.002 0.000 0.262 14 K C -1.599 174.997 176.600 -0.007 0.000 0.961 14 K CA -0.754 55.532 56.287 -0.002 0.000 0.833 14 K CB 1.797 34.299 32.500 0.002 0.000 1.102 14 K HN 0.746 nan 8.250 nan 0.000 0.436 15 I N 2.665 123.226 120.570 -0.015 0.000 2.571 15 I HA 0.323 4.494 4.170 0.002 0.000 0.286 15 I C -0.034 176.063 176.117 -0.034 0.000 1.134 15 I CA 0.368 61.653 61.300 -0.025 0.000 1.052 15 I CB 1.687 39.669 38.000 -0.030 0.000 1.237 15 I HN 0.767 nan 8.210 nan 0.000 0.435 16 G N 5.234 114.013 108.800 -0.036 0.000 2.371 16 G HA2 0.095 4.057 3.960 0.002 0.000 0.299 16 G HA3 0.095 4.057 3.960 0.002 0.000 0.299 16 G C 1.208 176.091 174.900 -0.029 0.000 1.014 16 G CA 0.835 45.911 45.100 -0.040 0.000 1.097 16 G HN 2.305 nan 8.290 nan 0.000 0.512 17 G N -1.233 107.555 108.800 -0.020 0.000 2.507 17 G HA2 -0.354 3.607 3.960 0.002 0.000 0.240 17 G HA3 -0.354 3.607 3.960 0.002 0.000 0.240 17 G C 0.630 175.522 174.900 -0.014 0.000 1.119 17 G CA 1.130 46.221 45.100 -0.014 0.000 0.664 17 G HN 1.239 nan 8.290 nan 0.000 0.516 18 Q N 0.215 120.004 119.800 -0.018 0.000 2.313 18 Q HA 0.515 4.856 4.340 0.002 0.000 0.266 18 Q C -0.399 175.593 176.000 -0.014 0.000 0.989 18 Q CA -0.063 55.730 55.803 -0.017 0.000 0.890 18 Q CB 1.012 29.737 28.738 -0.022 0.000 1.200 18 Q HN 0.383 nan 8.270 nan 0.000 0.396 19 L N 3.793 125.010 121.223 -0.010 0.000 2.265 19 L HA 0.330 4.671 4.340 0.002 0.000 0.289 19 L C -0.127 176.738 176.870 -0.008 0.000 1.033 19 L CA 0.205 55.041 54.840 -0.007 0.000 0.814 19 L CB 0.810 42.867 42.059 -0.003 0.000 1.203 19 L HN 0.380 nan 8.230 nan 0.000 0.423 20 K N 2.164 122.558 120.400 -0.009 0.000 2.295 20 K HA 0.569 4.891 4.320 0.002 0.000 0.239 20 K C -0.703 175.892 176.600 -0.007 0.000 0.991 20 K CA -1.050 55.231 56.287 -0.010 0.000 0.845 20 K CB 1.946 34.438 32.500 -0.014 0.000 1.197 20 K HN 0.321 nan 8.250 nan 0.000 0.441 21 E N 0.521 120.717 120.200 -0.007 0.000 2.248 21 E HA 0.599 4.951 4.350 0.002 0.000 0.272 21 E C -0.949 175.646 176.600 -0.008 0.000 1.008 21 E CA -0.501 55.895 56.400 -0.006 0.000 0.856 21 E CB 1.949 31.647 29.700 -0.004 0.000 1.120 21 E HN 0.664 nan 8.360 nan 0.000 0.397 22 A N 1.646 124.461 122.820 -0.008 0.000 2.612 22 A HA 0.497 4.818 4.320 0.002 0.000 0.293 22 A C -1.769 175.808 177.584 -0.011 0.000 1.075 22 A CA -0.696 51.335 52.037 -0.010 0.000 0.680 22 A CB 1.186 20.179 19.000 -0.011 0.000 1.279 22 A HN 0.372 nan 8.150 nan 0.000 0.411 23 L N 1.192 122.407 121.223 -0.013 0.000 2.282 23 L HA 0.613 4.955 4.340 0.002 0.000 0.288 23 L C -0.852 176.008 176.870 -0.018 0.000 1.033 23 L CA -0.324 54.508 54.840 -0.014 0.000 0.807 23 L CB 0.748 42.798 42.059 -0.015 0.000 1.209 23 L HN 0.551 nan 8.230 nan 0.000 0.423 24 L N 5.210 126.421 121.223 -0.020 0.000 2.363 24 L HA 0.300 4.642 4.340 0.002 0.000 0.286 24 L C -0.318 176.537 176.870 -0.024 0.000 1.106 24 L CA -0.061 54.765 54.840 -0.023 0.000 0.859 24 L CB 0.138 42.181 42.059 -0.027 0.000 1.223 24 L HN 0.563 nan 8.230 nan 0.000 0.446 25 D N 2.020 122.406 120.400 -0.023 0.000 2.441 25 D HA 0.120 4.762 4.640 0.002 0.000 0.231 25 D C 1.172 177.459 176.300 -0.023 0.000 1.073 25 D CA -0.306 53.679 54.000 -0.024 0.000 0.850 25 D CB 1.667 42.453 40.800 -0.024 0.000 1.062 25 D HN 0.557 nan 8.370 nan 0.000 0.524 26 T N -0.183 114.357 114.554 -0.024 0.000 3.085 26 T HA 0.069 4.420 4.350 0.002 0.000 0.263 26 T C 1.690 176.378 174.700 -0.019 0.000 1.127 26 T CA 0.465 62.554 62.100 -0.018 0.000 1.103 26 T CB 0.195 69.053 68.868 -0.017 0.000 0.921 26 T HN 0.299 nan 8.240 nan 0.000 0.510 27 G N 0.850 109.635 108.800 -0.025 0.000 2.712 27 G HA2 0.459 4.420 3.960 0.002 0.000 0.212 27 G HA3 0.459 4.420 3.960 0.002 0.000 0.212 27 G C 0.530 175.414 174.900 -0.026 0.000 1.142 27 G CA 0.059 45.144 45.100 -0.026 0.000 0.789 27 G HN 0.796 nan 8.290 nan 0.000 0.535 28 A N 0.582 123.387 122.820 -0.025 0.000 2.260 28 A HA 0.528 4.849 4.320 0.002 0.000 0.308 28 A C 0.681 178.255 177.584 -0.017 0.000 1.254 28 A CA -0.445 51.576 52.037 -0.025 0.000 0.874 28 A CB 0.785 19.769 19.000 -0.026 0.000 1.153 28 A HN 0.049 nan 8.150 nan 0.000 0.527 29 D N 0.983 121.374 120.400 -0.016 0.000 2.097 29 D HA -0.056 4.585 4.640 0.002 0.000 0.197 29 D C 0.151 176.450 176.300 -0.002 0.000 0.984 29 D CA 1.504 55.500 54.000 -0.007 0.000 0.826 29 D CB 0.133 40.931 40.800 -0.004 0.000 0.973 29 D HN 0.602 nan 8.370 nan 0.000 0.460 30 D N -0.337 120.060 120.400 -0.005 0.000 2.385 30 D HA 0.277 4.918 4.640 0.002 0.000 0.254 30 D C -0.270 176.030 176.300 0.000 0.000 1.053 30 D CA -0.082 53.919 54.000 0.003 0.000 0.992 30 D CB 1.453 42.256 40.800 0.004 0.000 1.145 30 D HN -0.204 nan 8.370 nan 0.000 0.523 31 T N 0.528 115.087 114.554 0.009 0.000 2.771 31 T HA 0.455 4.807 4.350 0.002 0.000 0.281 31 T C -0.344 174.362 174.700 0.011 0.000 0.982 31 T CA -0.555 61.549 62.100 0.007 0.000 0.978 31 T CB 1.014 69.889 68.868 0.011 0.000 0.930 31 T HN 0.034 nan 8.240 nan 0.000 0.447 32 V N 5.096 125.010 119.914 0.001 0.000 2.531 32 V HA 0.546 4.667 4.120 0.002 0.000 0.301 32 V C -0.611 175.480 176.094 -0.005 0.000 1.034 32 V CA -0.980 61.320 62.300 -0.001 0.000 0.865 32 V CB 1.678 33.493 31.823 -0.013 0.000 0.995 32 V HN 0.641 nan 8.190 nan 0.000 0.424 33 L N 2.860 124.082 121.223 -0.002 0.000 2.333 33 L HA 0.607 4.948 4.340 0.002 0.000 0.269 33 L C 0.406 177.267 176.870 -0.014 0.000 1.010 33 L CA -0.520 54.314 54.840 -0.010 0.000 0.818 33 L CB 2.381 44.431 42.059 -0.014 0.000 1.306 33 L HN 0.738 nan 8.230 nan 0.000 0.430 34 E N 0.721 120.909 120.200 -0.019 0.000 2.383 34 E HA -0.004 4.347 4.350 0.002 0.000 0.264 34 E C -0.372 176.212 176.600 -0.026 0.000 1.050 34 E CA -0.370 56.017 56.400 -0.021 0.000 0.896 34 E CB 0.609 30.297 29.700 -0.020 0.000 0.982 34 E HN 0.295 nan 8.360 nan 0.000 0.424 35 E N 3.030 123.213 120.200 -0.028 0.000 3.288 35 E HA -0.162 4.190 4.350 0.002 0.000 0.237 35 E C -0.717 175.862 176.600 -0.035 0.000 0.958 35 E CA 1.009 57.388 56.400 -0.034 0.000 0.947 35 E CB -0.307 29.373 29.700 -0.033 0.000 0.896 35 E HN 0.407 nan 8.360 nan 0.000 0.566 36 M N 0.949 120.523 119.600 -0.042 0.000 2.721 36 M HA 0.482 4.963 4.480 0.002 0.000 0.271 36 M C -0.808 175.452 176.300 -0.065 0.000 1.259 36 M CA -0.978 54.292 55.300 -0.051 0.000 0.835 36 M CB 1.872 34.436 32.600 -0.060 0.000 1.689 36 M HN 0.060 nan 8.290 nan 0.000 0.470 37 S N 1.125 116.784 115.700 -0.069 0.000 2.457 37 S HA 0.756 5.227 4.470 0.002 0.000 0.289 37 S C -1.051 173.450 174.600 -0.166 0.000 1.163 37 S CA -0.689 57.466 58.200 -0.076 0.000 1.078 37 S CB 0.292 63.476 63.200 -0.028 0.000 0.987 37 S HN 0.564 nan 8.310 nan 0.000 0.482 38 L N 6.445 127.476 121.223 -0.321 0.000 2.362 38 L HA 0.524 4.865 4.340 0.002 0.000 0.275 38 L C -1.945 174.761 176.870 -0.274 0.000 0.998 38 L CA -2.255 52.293 54.840 -0.486 0.000 0.820 38 L CB 2.085 43.486 42.059 -1.096 0.000 1.270 38 L HN 0.503 nan 8.230 nan 0.000 0.415 39 P HA 0.192 nan 4.420 nan 0.000 0.267 39 P C 0.114 177.511 177.300 0.162 0.000 1.201 39 P CA 0.398 63.526 63.100 0.048 0.000 0.775 39 P CB 0.695 32.407 31.700 0.020 0.000 0.854 40 G N 0.276 109.208 108.800 0.221 0.000 2.525 40 G HA2 -0.072 3.890 3.960 0.002 0.000 0.685 40 G HA3 -0.072 3.890 3.960 0.002 0.000 0.685 40 G C -1.033 174.049 174.900 0.304 0.000 1.290 40 G CA -0.642 44.607 45.100 0.248 0.000 0.915 40 G HN 0.828 nan 8.290 nan 0.000 0.548 41 R N -0.122 120.472 120.500 0.156 0.000 2.457 41 R HA 0.673 5.014 4.340 0.002 0.000 0.284 41 R C 0.234 176.506 176.300 -0.047 0.000 1.024 41 R CA -0.704 55.385 56.100 -0.019 0.000 1.025 41 R CB 0.658 30.900 30.300 -0.097 0.000 1.063 41 R HN 0.936 nan 8.270 nan 0.000 0.493 42 W N 2.475 123.629 121.300 -0.243 0.000 2.864 42 W HA 0.492 5.153 4.660 0.002 0.000 0.343 42 W C -1.298 175.089 176.519 -0.220 0.000 1.109 42 W CA -1.187 55.911 57.345 -0.410 0.000 1.192 42 W CB 0.554 29.530 29.460 -0.806 0.000 1.426 42 W HN 0.374 nan 8.180 nan 0.000 0.529 43 K N 1.626 122.078 120.400 0.088 0.000 2.095 43 K HA 0.459 4.781 4.320 0.002 0.000 0.252 43 K C -2.337 174.450 176.600 0.311 0.000 0.977 43 K CA -1.522 54.819 56.287 0.091 0.000 0.900 43 K CB 1.455 33.981 32.500 0.043 0.000 1.060 43 K HN 0.031 nan 8.250 nan 0.000 0.449 44 P HA 0.264 nan 4.420 nan 0.000 0.286 44 P C -1.338 176.028 177.300 0.111 0.000 1.261 44 P CA -0.524 62.705 63.100 0.214 0.000 0.821 44 P CB 1.029 32.859 31.700 0.218 0.000 1.013 45 K N 1.516 121.966 120.400 0.084 0.000 2.480 45 K HA 0.700 5.021 4.320 0.002 0.000 0.258 45 K C -1.409 175.245 176.600 0.089 0.000 0.990 45 K CA -0.991 55.343 56.287 0.077 0.000 0.857 45 K CB 1.547 34.087 32.500 0.067 0.000 1.384 45 K HN 0.265 nan 8.250 nan 0.000 0.446 46 M N 3.613 123.289 119.600 0.127 0.000 2.294 46 M HA 0.504 4.985 4.480 0.002 0.000 0.335 46 M C -1.245 175.219 176.300 0.274 0.000 1.079 46 M CA -0.687 54.740 55.300 0.211 0.000 0.982 46 M CB 1.246 33.976 32.600 0.217 0.000 1.651 46 M HN 0.487 nan 8.290 nan 0.000 0.437 47 I N 1.113 121.789 120.570 0.176 0.000 2.647 47 I HA 0.951 5.122 4.170 0.002 0.000 0.295 47 I C -0.070 175.763 176.117 -0.473 0.000 1.078 47 I CA -0.938 60.333 61.300 -0.048 0.000 1.048 47 I CB 2.112 40.073 38.000 -0.064 0.000 1.239 47 I HN 0.672 nan 8.210 nan 0.000 0.421 48 G N 2.351 110.495 108.800 -1.093 0.000 2.420 48 G HA2 0.760 4.721 3.960 0.002 0.000 0.331 48 G HA3 0.760 4.721 3.960 0.002 0.000 0.331 48 G C -0.510 174.028 174.900 -0.604 0.000 1.168 48 G CA -0.509 43.726 45.100 -1.441 0.000 0.936 48 G HN 1.019 nan 8.290 nan 0.000 0.479 49 G N -0.124 108.446 108.800 -0.383 0.000 3.247 49 G HA2 0.423 4.384 3.960 0.002 0.000 0.199 49 G HA3 0.423 4.384 3.960 0.002 0.000 0.199 49 G C 0.657 175.476 174.900 -0.135 0.000 1.172 49 G CA -0.478 44.500 45.100 -0.204 0.000 0.844 49 G HN 0.405 nan 8.290 nan 0.000 0.619 50 I N 1.391 121.911 120.570 -0.084 0.000 2.163 50 I HA 0.003 4.174 4.170 0.002 0.000 0.243 50 I C 2.827 178.923 176.117 -0.034 0.000 1.085 50 I CA 2.271 63.541 61.300 -0.050 0.000 1.347 50 I CB -0.534 37.442 38.000 -0.039 0.000 1.044 50 I HN 0.507 nan 8.210 nan 0.000 0.408 51 G N -1.200 107.580 108.800 -0.032 0.000 2.605 51 G HA2 0.337 4.298 3.960 0.002 0.000 0.215 51 G HA3 0.337 4.298 3.960 0.002 0.000 0.215 51 G C 0.785 175.690 174.900 0.007 0.000 1.279 51 G CA 0.827 45.922 45.100 -0.009 0.000 0.831 51 G HN 0.640 nan 8.290 nan 0.000 0.560 52 G N -1.822 106.979 108.800 0.001 0.000 2.578 52 G HA2 0.456 4.417 3.960 0.002 0.000 0.302 52 G HA3 0.456 4.417 3.960 0.002 0.000 0.302 52 G C -1.437 173.461 174.900 -0.004 0.000 1.243 52 G CA -1.047 44.093 45.100 0.067 0.000 0.843 52 G HN 0.119 nan 8.290 nan 0.000 0.486 53 F N 0.957 120.906 119.950 -0.002 0.000 2.429 53 F HA 0.579 5.106 4.527 -0.000 0.000 0.348 53 F C 1.009 176.807 175.800 -0.003 0.000 1.109 53 F CA 0.017 58.016 58.000 -0.001 0.000 1.232 53 F CB 1.125 40.126 39.000 0.000 0.000 1.157 53 F HN 0.414 nan 8.300 nan 0.000 0.564 54 I N -0.497 120.136 120.570 0.105 0.000 3.002 54 I HA 0.569 4.740 4.170 0.002 0.000 0.310 54 I C -1.090 175.077 176.117 0.083 0.000 1.087 54 I CA -1.293 60.050 61.300 0.072 0.000 1.017 54 I CB 2.048 40.057 38.000 0.015 0.000 1.226 54 I HN 0.353 nan 8.210 nan 0.000 0.443 55 K N 2.568 122.999 120.400 0.052 0.000 2.185 55 K HA 0.710 5.032 4.320 0.002 0.000 0.269 55 K C -0.922 175.675 176.600 -0.004 0.000 0.987 55 K CA -0.661 55.649 56.287 0.038 0.000 0.865 55 K CB 1.700 34.217 32.500 0.029 0.000 1.090 55 K HN 0.641 nan 8.250 nan 0.000 0.450 56 V N 0.501 120.410 119.914 -0.008 0.000 3.102 56 V HA 0.628 4.750 4.120 0.002 0.000 0.312 56 V C -0.919 175.125 176.094 -0.083 0.000 1.135 56 V CA -1.275 60.998 62.300 -0.045 0.000 1.022 56 V CB 1.869 33.684 31.823 -0.013 0.000 1.056 56 V HN 0.712 nan 8.190 nan 0.000 0.436 57 R N 1.633 122.032 120.500 -0.167 0.000 2.338 57 R HA 0.481 4.822 4.340 0.002 0.000 0.317 57 R C -0.699 175.520 176.300 -0.135 0.000 0.968 57 R CA -0.457 55.471 56.100 -0.286 0.000 0.849 57 R CB 1.887 31.711 30.300 -0.794 0.000 1.128 57 R HN 0.910 nan 8.270 nan 0.000 0.448 58 Q N 3.652 123.424 119.800 -0.046 0.000 2.360 58 Q HA 0.176 4.517 4.340 0.002 0.000 0.254 58 Q C -1.405 174.571 176.000 -0.040 0.000 0.975 58 Q CA -0.370 55.439 55.803 0.010 0.000 0.912 58 Q CB 0.604 29.369 28.738 0.045 0.000 1.212 58 Q HN 0.528 nan 8.270 nan 0.000 0.452 59 Y N 2.750 123.112 120.300 0.103 0.000 2.328 59 Y HA 0.277 4.829 4.550 0.002 0.000 0.337 59 Y C -0.435 175.506 175.900 0.068 0.000 1.008 59 Y CA -0.661 57.502 58.100 0.104 0.000 1.129 59 Y CB 1.476 39.984 38.460 0.080 0.000 1.185 59 Y HN 0.654 nan 8.280 nan 0.000 0.476 60 D N 1.933 122.456 120.400 0.205 0.000 2.268 60 D HA 0.216 4.857 4.640 0.002 0.000 0.249 60 D C -0.544 175.824 176.300 0.113 0.000 1.008 60 D CA -0.345 53.730 54.000 0.126 0.000 0.939 60 D CB 0.724 41.575 40.800 0.085 0.000 1.170 60 D HN 0.326 nan 8.370 nan 0.000 0.468 61 Q N 0.248 120.094 119.800 0.078 0.000 2.439 61 Q HA -0.172 4.170 4.340 0.002 0.000 0.325 61 Q C -0.758 175.275 176.000 0.056 0.000 1.372 61 Q CA 0.678 56.516 55.803 0.058 0.000 0.909 61 Q CB -0.926 27.842 28.738 0.050 0.000 1.167 61 Q HN 0.432 nan 8.270 nan 0.000 0.418 62 I N 0.835 121.438 120.570 0.055 0.000 2.428 62 I HA 0.290 4.461 4.170 0.002 0.000 0.296 62 I C 0.641 176.769 176.117 0.019 0.000 0.985 62 I CA -1.038 60.281 61.300 0.032 0.000 1.260 62 I CB 1.374 39.391 38.000 0.028 0.000 1.389 62 I HN 0.218 nan 8.210 nan 0.000 0.484 63 L N 7.546 128.774 121.223 0.007 0.000 2.264 63 L HA 0.538 4.879 4.340 0.002 0.000 0.289 63 L C -0.638 176.233 176.870 0.002 0.000 1.044 63 L CA 0.270 55.114 54.840 0.008 0.000 0.807 63 L CB 0.423 42.486 42.059 0.007 0.000 1.192 63 L HN 0.348 nan 8.230 nan 0.000 0.425 64 I N 4.156 124.731 120.570 0.008 0.000 2.569 64 I HA 0.395 4.567 4.170 0.002 0.000 0.296 64 I C -0.479 175.648 176.117 0.017 0.000 1.028 64 I CA -0.696 60.608 61.300 0.006 0.000 1.082 64 I CB 2.128 40.131 38.000 0.005 0.000 1.264 64 I HN 0.597 nan 8.210 nan 0.000 0.429 65 E N 5.959 126.170 120.200 0.018 0.000 2.092 65 E HA 0.438 4.790 4.350 0.002 0.000 0.271 65 E C -1.350 175.270 176.600 0.034 0.000 0.919 65 E CA -0.709 55.711 56.400 0.034 0.000 0.760 65 E CB 1.061 30.779 29.700 0.030 0.000 1.106 65 E HN 0.392 nan 8.360 nan 0.000 0.408 66 I N 4.597 125.192 120.570 0.041 0.000 2.307 66 I HA 0.128 4.300 4.170 0.002 0.000 0.289 66 I C 0.003 176.134 176.117 0.024 0.000 1.021 66 I CA -0.238 61.072 61.300 0.016 0.000 1.224 66 I CB 1.223 39.218 38.000 -0.009 0.000 1.376 66 I HN 0.684 nan 8.210 nan 0.000 0.470 67 C N 6.592 125.907 119.300 0.025 0.000 3.268 67 C HA -0.147 4.314 4.460 0.002 0.000 0.277 67 C C 1.702 176.789 174.990 0.162 0.000 1.259 67 C CA 0.686 59.728 59.018 0.040 0.000 2.353 67 C CB -2.292 25.432 27.740 -0.027 0.000 1.482 67 C HN 1.374 nan 8.230 nan 0.000 0.513 68 G N 1.697 110.586 108.800 0.149 0.000 2.220 68 G HA2 -0.263 3.698 3.960 0.002 0.000 0.269 68 G HA3 -0.263 3.698 3.960 0.002 0.000 0.269 68 G C -0.263 174.746 174.900 0.180 0.000 0.977 68 G CA 1.014 46.209 45.100 0.158 0.000 0.634 68 G HN 1.208 nan 8.290 nan 0.000 0.539 69 H N 0.490 119.561 119.070 0.002 0.000 2.481 69 H HA 0.614 5.172 4.556 0.003 0.000 0.333 69 H C 0.385 175.714 175.328 0.002 0.000 1.066 69 H CA -0.632 55.417 56.048 0.002 0.000 1.209 69 H CB 1.125 30.889 29.762 0.003 0.000 1.445 69 H HN 0.229 nan 8.280 nan 0.000 0.488 70 K N 1.554 122.007 120.400 0.088 0.000 2.237 70 K HA 0.709 5.030 4.320 0.002 0.000 0.270 70 K C -0.447 176.187 176.600 0.057 0.000 1.015 70 K CA -0.509 55.812 56.287 0.055 0.000 0.949 70 K CB 1.029 33.545 32.500 0.027 0.000 0.976 70 K HN 0.721 nan 8.250 nan 0.000 0.472 71 A N 2.602 125.447 122.820 0.041 0.000 2.549 71 A HA 0.639 4.960 4.320 0.002 0.000 0.297 71 A C -1.498 176.102 177.584 0.026 0.000 1.061 71 A CA -0.751 51.307 52.037 0.034 0.000 0.690 71 A CB 0.872 19.891 19.000 0.032 0.000 1.287 71 A HN 0.530 nan 8.150 nan 0.000 0.402 72 I N 0.744 121.329 120.570 0.025 0.000 2.509 72 I HA 0.798 4.969 4.170 0.002 0.000 0.293 72 I C 0.657 176.790 176.117 0.028 0.000 1.020 72 I CA 0.426 61.741 61.300 0.025 0.000 1.088 72 I CB 2.294 40.309 38.000 0.024 0.000 1.267 72 I HN 1.143 nan 8.210 nan 0.000 0.430 73 G N 2.472 111.292 108.800 0.033 0.000 2.342 73 G HA2 0.380 4.341 3.960 0.002 0.000 0.297 73 G HA3 0.380 4.341 3.960 0.002 0.000 0.297 73 G C -1.430 173.500 174.900 0.050 0.000 1.313 73 G CA -0.643 44.479 45.100 0.036 0.000 0.830 73 G HN 0.368 nan 8.290 nan 0.000 0.506 74 T N 0.286 114.872 114.554 0.053 0.000 2.832 74 T HA 0.524 4.875 4.350 0.002 0.000 0.296 74 T C -0.233 174.509 174.700 0.069 0.000 0.968 74 T CA 0.005 62.148 62.100 0.071 0.000 1.107 74 T CB 1.287 70.192 68.868 0.061 0.000 0.916 74 T HN 0.520 nan 8.240 nan 0.000 0.517 75 V N 5.382 125.356 119.914 0.101 0.000 2.487 75 V HA 0.465 4.586 4.120 0.002 0.000 0.298 75 V C -0.336 175.841 176.094 0.138 0.000 1.028 75 V CA -0.837 61.520 62.300 0.096 0.000 0.860 75 V CB 1.622 33.491 31.823 0.078 0.000 0.991 75 V HN 0.699 nan 8.190 nan 0.000 0.427 76 L N 5.359 126.636 121.223 0.091 0.000 2.317 76 L HA 0.724 5.065 4.340 0.002 0.000 0.281 76 L C -0.706 176.207 176.870 0.072 0.000 1.024 76 L CA -0.841 54.048 54.840 0.082 0.000 0.810 76 L CB 1.890 43.973 42.059 0.039 0.000 1.240 76 L HN 0.305 nan 8.230 nan 0.000 0.427 77 V N 2.017 121.978 119.914 0.078 0.000 2.487 77 V HA 0.938 5.059 4.120 0.002 0.000 0.298 77 V C 0.341 176.421 176.094 -0.023 0.000 1.028 77 V CA -0.127 62.197 62.300 0.041 0.000 0.860 77 V CB 1.259 33.144 31.823 0.103 0.000 0.991 77 V HN 1.036 nan 8.190 nan 0.000 0.427 78 G N 5.259 114.041 108.800 -0.030 0.000 2.364 78 G HA2 0.379 4.340 3.960 0.002 0.000 0.286 78 G HA3 0.379 4.340 3.960 0.002 0.000 0.286 78 G C -3.119 171.762 174.900 -0.032 0.000 1.241 78 G CA -0.416 44.657 45.100 -0.045 0.000 0.887 78 G HN 0.403 nan 8.290 nan 0.000 0.484 79 P HA 0.236 nan 4.420 nan 0.000 0.237 79 P C -0.252 177.035 177.300 -0.021 0.000 1.788 79 P CA 0.541 63.627 63.100 -0.022 0.000 1.061 79 P CB 0.171 31.860 31.700 -0.018 0.000 1.967 80 T N 2.346 116.887 114.554 -0.021 0.000 2.895 80 T HA 0.435 4.786 4.350 0.002 0.000 0.283 80 T C -1.469 173.219 174.700 -0.019 0.000 1.014 80 T CA -2.300 59.786 62.100 -0.022 0.000 1.037 80 T CB 1.295 70.149 68.868 -0.023 0.000 1.006 80 T HN 0.060 nan 8.240 nan 0.000 0.468 81 P HA 0.201 nan 4.420 nan 0.000 0.236 81 P C 0.047 177.338 177.300 -0.015 0.000 1.177 81 P CA 0.223 63.314 63.100 -0.015 0.000 0.773 81 P CB 0.369 32.060 31.700 -0.014 0.000 0.878 82 V N 0.082 119.986 119.914 -0.017 0.000 3.120 82 V HA 0.339 4.461 4.120 0.002 0.000 0.303 82 V C -1.493 174.591 176.094 -0.017 0.000 1.238 82 V CA -1.080 61.211 62.300 -0.015 0.000 1.008 82 V CB 2.389 34.204 31.823 -0.014 0.000 1.064 82 V HN -0.159 nan 8.190 nan 0.000 0.434 83 N N 5.219 123.910 118.700 -0.015 0.000 2.442 83 N HA 0.367 5.109 4.740 0.002 0.000 0.265 83 N C -0.773 174.728 175.510 -0.015 0.000 1.138 83 N CA -0.155 52.886 53.050 -0.015 0.000 0.956 83 N CB 1.069 39.547 38.487 -0.014 0.000 1.067 83 N HN 0.457 nan 8.380 nan 0.000 0.474 84 I N 3.813 124.373 120.570 -0.015 0.000 2.339 84 I HA 0.302 4.474 4.170 0.002 0.000 0.290 84 I C 0.214 176.323 176.117 -0.013 0.000 0.994 84 I CA -0.598 60.693 61.300 -0.016 0.000 1.191 84 I CB 1.002 38.989 38.000 -0.021 0.000 1.343 84 I HN 0.216 nan 8.210 nan 0.000 0.458 85 I N 6.017 126.579 120.570 -0.013 0.000 2.306 85 I HA 0.339 4.510 4.170 0.002 0.000 0.288 85 I C 0.938 177.047 176.117 -0.013 0.000 1.036 85 I CA 0.033 61.327 61.300 -0.011 0.000 1.221 85 I CB 0.766 38.758 38.000 -0.013 0.000 1.385 85 I HN 0.583 nan 8.210 nan 0.000 0.472 86 G N 5.852 114.646 108.800 -0.009 0.000 2.532 86 G HA2 0.345 4.306 3.960 0.002 0.000 0.291 86 G HA3 0.345 4.306 3.960 0.002 0.000 0.291 86 G C 0.929 175.825 174.900 -0.006 0.000 1.349 86 G CA -0.462 44.633 45.100 -0.009 0.000 1.038 86 G HN 0.550 nan 8.290 nan 0.000 0.518 87 R N 0.104 120.602 120.500 -0.005 0.000 2.120 87 R HA -0.125 4.217 4.340 0.002 0.000 0.234 87 R C 2.454 178.755 176.300 0.003 0.000 1.123 87 R CA 1.408 57.507 56.100 -0.002 0.000 0.975 87 R CB -0.192 30.107 30.300 -0.001 0.000 0.866 87 R HN 0.709 nan 8.270 nan 0.000 0.446 88 N N 1.247 119.951 118.700 0.006 0.000 2.205 88 N HA -0.197 4.544 4.740 0.002 0.000 0.186 88 N C 1.510 177.027 175.510 0.012 0.000 1.015 88 N CA 1.500 54.557 53.050 0.011 0.000 0.862 88 N CB -0.275 38.221 38.487 0.015 0.000 0.986 88 N HN 0.295 nan 8.380 nan 0.000 0.429 89 L N -0.352 120.876 121.223 0.009 0.000 2.515 89 L HA 0.245 4.586 4.340 0.002 0.000 0.223 89 L C 2.369 179.241 176.870 0.002 0.000 1.079 89 L CA -0.075 54.770 54.840 0.009 0.000 0.857 89 L CB -0.043 42.020 42.059 0.008 0.000 1.050 89 L HN -0.005 nan 8.230 nan 0.000 0.476 90 L N 0.129 121.350 121.223 -0.004 0.000 2.093 90 L HA -0.162 4.179 4.340 0.002 0.000 0.208 90 L C 2.803 179.669 176.870 -0.007 0.000 1.085 90 L CA 1.863 56.696 54.840 -0.012 0.000 0.755 90 L CB -0.763 41.288 42.059 -0.014 0.000 0.904 90 L HN 0.432 nan 8.230 nan 0.000 0.435 91 T N -3.437 111.117 114.554 0.001 0.000 2.759 91 T HA -0.224 4.127 4.350 0.002 0.000 0.269 91 T C 1.819 176.526 174.700 0.013 0.000 1.042 91 T CA 0.877 62.981 62.100 0.006 0.000 1.140 91 T CB -0.247 68.626 68.868 0.009 0.000 0.864 91 T HN 0.254 nan 8.240 nan 0.000 0.455 92 Q N 1.453 121.263 119.800 0.016 0.000 2.119 92 Q HA 0.072 4.413 4.340 0.002 0.000 0.201 92 Q C 2.526 178.551 176.000 0.041 0.000 0.972 92 Q CA 1.311 57.130 55.803 0.027 0.000 0.847 92 Q CB -0.478 28.276 28.738 0.026 0.000 0.903 92 Q HN 0.884 nan 8.270 nan 0.000 0.433 93 I N -3.563 117.024 120.570 0.029 0.000 3.684 93 I HA 0.327 4.499 4.170 0.002 0.000 0.304 93 I C 0.747 176.878 176.117 0.022 0.000 1.278 93 I CA 0.667 61.991 61.300 0.039 0.000 1.272 93 I CB -0.266 37.698 38.000 -0.061 0.000 1.029 93 I HN 0.163 nan 8.210 nan 0.000 0.458 94 G N 1.383 110.194 108.800 0.019 0.000 2.149 94 G HA2 -0.286 3.675 3.960 0.002 0.000 0.235 94 G HA3 -0.286 3.675 3.960 0.002 0.000 0.235 94 G C 0.196 175.092 174.900 -0.005 0.000 1.018 94 G CA 0.015 45.126 45.100 0.017 0.000 0.728 94 G HN 0.568 nan 8.290 nan 0.000 0.508 95 C N 2.063 121.351 119.300 -0.020 0.000 2.632 95 C HA 0.728 5.189 4.460 0.002 0.000 0.415 95 C C 1.339 176.324 174.990 -0.010 0.000 1.332 95 C CA 0.870 59.872 59.018 -0.026 0.000 1.874 95 C CB -0.681 27.038 27.740 -0.036 0.000 2.596 95 C HN 0.979 nan 8.230 nan 0.000 0.590 96 T N 4.206 118.757 114.554 -0.005 0.000 2.888 96 T HA 0.619 4.971 4.350 0.002 0.000 0.288 96 T C -0.843 173.867 174.700 0.017 0.000 1.063 96 T CA -0.838 61.265 62.100 0.006 0.000 1.010 96 T CB 1.444 70.315 68.868 0.005 0.000 1.214 96 T HN 0.734 nan 8.240 nan 0.000 0.533 97 L N 1.268 122.514 121.223 0.039 0.000 2.343 97 L HA 0.684 5.025 4.340 0.002 0.000 0.278 97 L C -1.510 175.435 176.870 0.125 0.000 0.996 97 L CA -0.598 54.288 54.840 0.076 0.000 0.831 97 L CB 1.159 43.266 42.059 0.081 0.000 1.232 97 L HN 0.740 nan 8.230 nan 0.000 0.413 98 N N 4.692 123.476 118.700 0.141 0.000 2.269 98 N HA 0.824 5.565 4.740 0.002 0.000 0.304 98 N C -1.309 174.364 175.510 0.272 0.000 1.072 98 N CA -0.272 52.852 53.050 0.122 0.000 0.802 98 N CB 1.787 40.299 38.487 0.043 0.000 1.348 98 N HN 0.517 nan 8.380 nan 0.000 0.484 99 F N 0.000 119.932 119.950 -0.030 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574