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 2pyn_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADN TVLEEMSLPG AWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK VIGTVLVGPT 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 0.000 177.324 177.300 0.041 0.000 1.155 1 P CA 0.000 63.129 63.100 0.047 0.000 0.800 1 P CB 0.000 31.729 31.700 0.049 0.000 0.726 2 Q N 0.714 120.538 119.800 0.040 0.000 2.282 2 Q HA 0.719 5.045 4.340 -0.024 0.000 0.260 2 Q C -1.145 174.884 176.000 0.048 0.000 0.964 2 Q CA -0.712 55.117 55.803 0.042 0.000 0.880 2 Q CB 1.213 29.978 28.738 0.044 0.000 1.286 2 Q HN 0.412 nan 8.270 nan 0.000 0.445 3 I N 3.577 124.176 120.570 0.048 0.000 2.439 3 I HA 0.265 4.421 4.170 -0.024 0.000 0.285 3 I C 0.301 176.455 176.117 0.061 0.000 1.021 3 I CA -0.695 60.637 61.300 0.053 0.000 1.091 3 I CB 1.968 39.991 38.000 0.038 0.000 1.242 3 I HN 0.736 nan 8.210 nan 0.000 0.439 4 T N 3.371 117.983 114.554 0.097 0.000 2.770 4 T HA 0.493 4.828 4.350 -0.024 0.000 0.281 4 T C 0.430 175.162 174.700 0.053 0.000 0.981 4 T CA -0.503 61.665 62.100 0.113 0.000 0.955 4 T CB 1.207 70.246 68.868 0.284 0.000 1.060 4 T HN 0.488 nan 8.240 nan 0.000 0.531 5 L N -0.621 120.546 121.223 -0.093 0.000 3.168 5 L HA 0.338 4.664 4.340 -0.024 0.000 0.277 5 L C 0.940 177.681 176.870 -0.215 0.000 1.245 5 L CA -0.535 54.211 54.840 -0.156 0.000 1.035 5 L CB -0.082 41.853 42.059 -0.207 0.000 1.399 5 L HN 0.744 nan 8.230 nan 0.000 0.580 6 W N 0.296 121.597 121.300 0.000 0.000 2.465 6 W HA -0.026 4.620 4.660 -0.023 0.000 0.268 6 W C 1.229 177.747 176.519 -0.002 0.000 1.242 6 W CA 0.323 57.667 57.345 -0.002 0.000 1.248 6 W CB 0.214 29.674 29.460 -0.000 0.000 1.118 6 W HN 0.148 nan 8.180 nan 0.000 0.587 7 Q N -0.219 119.689 119.800 0.181 0.000 2.416 7 Q HA 0.353 4.679 4.340 -0.024 0.000 0.279 7 Q C -0.199 175.831 176.000 0.050 0.000 1.101 7 Q CA -1.153 54.713 55.803 0.104 0.000 0.830 7 Q CB 1.232 30.030 28.738 0.101 0.000 1.402 7 Q HN -0.007 nan 8.270 nan 0.000 0.445 8 R N 2.029 122.548 120.500 0.032 0.000 2.538 8 R HA 0.076 4.402 4.340 -0.024 0.000 0.282 8 R C -1.813 174.499 176.300 0.019 0.000 1.009 8 R CA -0.879 55.230 56.100 0.015 0.000 1.063 8 R CB -0.131 30.175 30.300 0.011 0.000 0.945 8 R HN 0.238 nan 8.270 nan 0.000 0.414 9 P HA 0.071 nan 4.420 nan 0.000 0.244 9 P C -0.748 176.559 177.300 0.012 0.000 1.769 9 P CA 0.175 63.283 63.100 0.014 0.000 1.102 9 P CB 0.110 31.813 31.700 0.006 0.000 1.937 10 L N 3.036 124.269 121.223 0.016 0.000 2.312 10 L HA 0.518 4.843 4.340 -0.024 0.000 0.281 10 L C 0.853 177.732 176.870 0.016 0.000 1.070 10 L CA -0.817 54.031 54.840 0.013 0.000 0.805 10 L CB 1.567 43.634 42.059 0.013 0.000 1.174 10 L HN 0.122 nan 8.230 nan 0.000 0.434 11 V N -0.863 119.060 119.914 0.013 0.000 3.130 11 V HA 0.612 4.718 4.120 -0.024 0.000 0.310 11 V C -0.179 175.924 176.094 0.014 0.000 1.158 11 V CA -0.622 61.688 62.300 0.017 0.000 1.029 11 V CB 1.933 33.767 31.823 0.019 0.000 1.057 11 V HN 0.641 nan 8.190 nan 0.000 0.436 12 T N 4.376 118.940 114.554 0.016 0.000 2.845 12 T HA 0.699 5.035 4.350 -0.024 0.000 0.288 12 T C -0.009 174.699 174.700 0.014 0.000 0.980 12 T CA 0.056 62.163 62.100 0.012 0.000 1.071 12 T CB 0.629 69.504 68.868 0.012 0.000 0.941 12 T HN 0.962 nan 8.240 nan 0.000 0.487 13 I N -0.329 120.246 120.570 0.008 0.000 2.846 13 I HA 0.761 4.917 4.170 -0.024 0.000 0.307 13 I C -0.677 175.442 176.117 0.003 0.000 1.053 13 I CA -1.248 60.057 61.300 0.008 0.000 1.050 13 I CB 2.222 40.224 38.000 0.005 0.000 1.239 13 I HN 0.364 nan 8.210 nan 0.000 0.439 14 K N 5.324 125.726 120.400 0.003 0.000 2.413 14 K HA 0.703 5.008 4.320 -0.024 0.000 0.257 14 K C -1.834 174.761 176.600 -0.008 0.000 0.946 14 K CA -0.698 55.587 56.287 -0.003 0.000 0.823 14 K CB 2.171 34.670 32.500 -0.000 0.000 1.109 14 K HN 0.839 nan 8.250 nan 0.000 0.427 15 I N 2.557 123.116 120.570 -0.018 0.000 2.644 15 I HA 0.327 4.482 4.170 -0.024 0.000 0.291 15 I C 0.248 176.340 176.117 -0.042 0.000 1.180 15 I CA 0.043 61.326 61.300 -0.029 0.000 1.040 15 I CB 1.792 39.770 38.000 -0.037 0.000 1.255 15 I HN 0.874 nan 8.210 nan 0.000 0.422 16 G N 4.669 113.442 108.800 -0.045 0.000 2.283 16 G HA2 -0.124 3.822 3.960 -0.024 0.000 0.280 16 G HA3 -0.124 3.822 3.960 -0.024 0.000 0.280 16 G C 1.050 175.929 174.900 -0.035 0.000 1.029 16 G CA 0.586 45.656 45.100 -0.051 0.000 0.840 16 G HN 2.144 nan 8.290 nan 0.000 0.505 17 G N -2.156 106.629 108.800 -0.024 0.000 2.184 17 G HA2 -0.244 3.702 3.960 -0.024 0.000 0.264 17 G HA3 -0.244 3.702 3.960 -0.024 0.000 0.264 17 G C 0.193 175.083 174.900 -0.017 0.000 0.975 17 G CA 1.161 46.251 45.100 -0.017 0.000 0.642 17 G HN 1.195 nan 8.290 nan 0.000 0.536 18 Q N -0.613 119.174 119.800 -0.022 0.000 2.345 18 Q HA 0.721 5.047 4.340 -0.024 0.000 0.268 18 Q C -0.048 175.942 176.000 -0.017 0.000 1.054 18 Q CA -0.825 54.965 55.803 -0.021 0.000 0.835 18 Q CB 1.933 30.654 28.738 -0.028 0.000 1.339 18 Q HN 0.332 nan 8.270 nan 0.000 0.447 19 L N 2.001 123.217 121.223 -0.013 0.000 2.289 19 L HA 0.563 4.889 4.340 -0.024 0.000 0.285 19 L C -0.280 176.584 176.870 -0.010 0.000 1.049 19 L CA -0.400 54.434 54.840 -0.009 0.000 0.804 19 L CB 0.798 42.853 42.059 -0.005 0.000 1.195 19 L HN 0.423 nan 8.230 nan 0.000 0.428 20 K N 1.787 122.182 120.400 -0.008 0.000 2.512 20 K HA 0.455 4.761 4.320 -0.024 0.000 0.263 20 K C -1.310 175.288 176.600 -0.003 0.000 0.966 20 K CA -0.899 55.383 56.287 -0.008 0.000 0.851 20 K CB 2.859 35.351 32.500 -0.013 0.000 1.395 20 K HN 0.449 nan 8.250 nan 0.000 0.440 21 E N 0.629 120.827 120.200 -0.003 0.000 2.204 21 E HA 0.636 4.972 4.350 -0.024 0.000 0.276 21 E C -1.558 175.042 176.600 -0.000 0.000 0.974 21 E CA -0.625 55.775 56.400 0.001 0.000 0.815 21 E CB 1.498 31.200 29.700 0.002 0.000 1.119 21 E HN 0.608 nan 8.360 nan 0.000 0.393 22 A N 3.420 126.241 122.820 0.002 0.000 2.572 22 A HA 0.525 4.831 4.320 -0.024 0.000 0.295 22 A C -1.849 175.736 177.584 0.003 0.000 1.072 22 A CA -0.760 51.278 52.037 0.001 0.000 0.691 22 A CB 1.262 20.262 19.000 0.000 0.000 1.291 22 A HN 0.546 nan 8.150 nan 0.000 0.404 23 L N 1.605 122.829 121.223 0.001 0.000 2.275 23 L HA 0.550 4.876 4.340 -0.024 0.000 0.288 23 L C -0.699 176.171 176.870 -0.000 0.000 1.046 23 L CA -0.277 54.564 54.840 0.001 0.000 0.805 23 L CB 0.727 42.785 42.059 -0.000 0.000 1.193 23 L HN 0.595 nan 8.230 nan 0.000 0.426 24 L N 5.063 126.285 121.223 -0.001 0.000 2.456 24 L HA 0.234 4.560 4.340 -0.024 0.000 0.277 24 L C -0.423 176.444 176.870 -0.005 0.000 1.124 24 L CA 0.094 54.932 54.840 -0.004 0.000 0.880 24 L CB 0.176 42.233 42.059 -0.004 0.000 1.192 24 L HN 0.609 nan 8.230 nan 0.000 0.463 25 D N 1.949 122.346 120.400 -0.005 0.000 2.420 25 D HA 0.102 4.728 4.640 -0.024 0.000 0.255 25 D C 1.144 177.441 176.300 -0.004 0.000 1.185 25 D CA -0.404 53.592 54.000 -0.005 0.000 0.904 25 D CB 1.346 42.145 40.800 -0.003 0.000 1.102 25 D HN 0.566 nan 8.370 nan 0.000 0.534 26 T N -0.375 114.176 114.554 -0.005 0.000 3.007 26 T HA 0.016 4.352 4.350 -0.024 0.000 0.270 26 T C 1.748 176.447 174.700 -0.001 0.000 1.107 26 T CA 0.763 62.861 62.100 -0.002 0.000 1.118 26 T CB 0.046 68.914 68.868 0.001 0.000 0.889 26 T HN 0.290 nan 8.240 nan 0.000 0.506 27 G N 0.724 109.521 108.800 -0.004 0.000 2.920 27 G HA2 0.477 4.423 3.960 -0.024 0.000 0.208 27 G HA3 0.477 4.423 3.960 -0.024 0.000 0.208 27 G C 0.458 175.359 174.900 0.002 0.000 1.159 27 G CA 0.054 45.152 45.100 -0.003 0.000 0.784 27 G HN 0.825 nan 8.290 nan 0.000 0.535 28 A N 0.426 123.248 122.820 0.003 0.000 2.276 28 A HA 0.533 4.839 4.320 -0.024 0.000 0.316 28 A C 0.644 178.233 177.584 0.008 0.000 1.229 28 A CA -0.498 51.543 52.037 0.007 0.000 0.851 28 A CB 0.886 19.890 19.000 0.007 0.000 1.165 28 A HN 0.041 nan 8.150 nan 0.000 0.513 29 D N 1.087 121.493 120.400 0.011 0.000 2.178 29 D HA -0.052 4.573 4.640 -0.024 0.000 0.202 29 D C 0.267 176.575 176.300 0.013 0.000 0.974 29 D CA 1.412 55.419 54.000 0.011 0.000 0.841 29 D CB 0.203 41.010 40.800 0.012 0.000 0.953 29 D HN 0.618 nan 8.370 nan 0.000 0.478 30 N N -0.472 118.238 118.700 0.017 0.000 2.453 30 N HA 0.261 4.986 4.740 -0.024 0.000 0.290 30 N C -0.716 174.806 175.510 0.020 0.000 1.250 30 N CA -0.322 52.741 53.050 0.021 0.000 0.815 30 N CB 1.697 40.200 38.487 0.027 0.000 1.381 30 N HN -0.262 nan 8.380 nan 0.000 0.510 31 T N 0.809 115.378 114.554 0.025 0.000 2.767 31 T HA 0.447 4.783 4.350 -0.024 0.000 0.284 31 T C -0.252 174.465 174.700 0.028 0.000 0.973 31 T CA -0.421 61.692 62.100 0.022 0.000 0.996 31 T CB 0.715 69.596 68.868 0.021 0.000 0.927 31 T HN 0.146 nan 8.240 nan 0.000 0.456 32 V N 5.213 125.139 119.914 0.021 0.000 2.483 32 V HA 0.494 4.600 4.120 -0.024 0.000 0.297 32 V C -0.894 175.206 176.094 0.010 0.000 1.027 32 V CA -0.937 61.376 62.300 0.022 0.000 0.855 32 V CB 1.500 33.335 31.823 0.021 0.000 0.995 32 V HN 0.566 nan 8.190 nan 0.000 0.424 33 L N 3.338 124.565 121.223 0.007 0.000 2.334 33 L HA 0.571 4.897 4.340 -0.024 0.000 0.273 33 L C 0.541 177.403 176.870 -0.014 0.000 1.013 33 L CA -0.480 54.355 54.840 -0.008 0.000 0.816 33 L CB 1.692 43.739 42.059 -0.021 0.000 1.278 33 L HN 0.652 nan 8.230 nan 0.000 0.431 34 E N 0.480 120.669 120.200 -0.019 0.000 2.425 34 E HA -0.009 4.327 4.350 -0.024 0.000 0.258 34 E C -0.396 176.184 176.600 -0.033 0.000 1.151 34 E CA -0.308 56.078 56.400 -0.022 0.000 0.958 34 E CB 0.406 30.093 29.700 -0.021 0.000 0.968 34 E HN 0.347 nan 8.360 nan 0.000 0.451 35 E N 1.914 122.092 120.200 -0.035 0.000 2.694 35 E HA -0.068 4.268 4.350 -0.024 0.000 0.250 35 E C -0.672 175.896 176.600 -0.053 0.000 0.963 35 E CA 0.912 57.284 56.400 -0.047 0.000 0.949 35 E CB -0.026 29.648 29.700 -0.043 0.000 0.911 35 E HN 0.405 nan 8.360 nan 0.000 0.500 36 M N 1.163 120.719 119.600 -0.073 0.000 2.682 36 M HA 0.446 4.912 4.480 -0.024 0.000 0.272 36 M C -1.067 175.167 176.300 -0.109 0.000 1.232 36 M CA -0.927 54.324 55.300 -0.083 0.000 0.849 36 M CB 1.797 34.344 32.600 -0.089 0.000 1.695 36 M HN 0.239 nan 8.290 nan 0.000 0.481 37 S N 1.958 117.601 115.700 -0.096 0.000 2.452 37 S HA 0.718 5.174 4.470 -0.024 0.000 0.284 37 S C -0.724 173.782 174.600 -0.157 0.000 1.171 37 S CA -0.710 57.432 58.200 -0.097 0.000 1.064 37 S CB 0.304 63.476 63.200 -0.046 0.000 0.967 37 S HN 0.663 nan 8.310 nan 0.000 0.484 38 L N 4.305 125.365 121.223 -0.273 0.000 2.329 38 L HA 0.565 4.890 4.340 -0.024 0.000 0.279 38 L C -2.024 174.762 176.870 -0.140 0.000 1.014 38 L CA -2.281 52.340 54.840 -0.364 0.000 0.814 38 L CB 1.938 43.464 42.059 -0.887 0.000 1.257 38 L HN 0.520 nan 8.230 nan 0.000 0.424 39 P HA 0.430 nan 4.420 nan 0.000 0.274 39 P C 0.040 177.453 177.300 0.188 0.000 1.237 39 P CA 0.186 63.336 63.100 0.082 0.000 0.793 39 P CB 1.305 33.032 31.700 0.045 0.000 0.977 40 G N -0.049 108.886 108.800 0.224 0.000 2.549 40 G HA2 0.251 4.196 3.960 -0.024 0.000 0.404 40 G HA3 0.251 4.196 3.960 -0.024 0.000 0.404 40 G C -0.689 174.387 174.900 0.294 0.000 1.292 40 G CA -0.350 44.888 45.100 0.229 0.000 0.935 40 G HN 0.667 nan 8.290 nan 0.000 0.512 41 A N 0.019 122.944 122.820 0.174 0.000 2.340 41 A HA 0.777 5.082 4.320 -0.024 0.000 0.268 41 A C 0.249 177.849 177.584 0.028 0.000 1.100 41 A CA 0.823 52.881 52.037 0.036 0.000 0.803 41 A CB 0.269 19.245 19.000 -0.041 0.000 1.043 41 A HN 2.031 nan 8.150 nan 0.000 0.488 42 W N 0.193 121.344 121.300 -0.249 0.000 3.075 42 W HA 0.712 5.368 4.660 -0.007 0.000 0.334 42 W C -1.593 174.768 176.519 -0.264 0.000 1.243 42 W CA -0.945 56.114 57.345 -0.476 0.000 1.170 42 W CB 0.964 29.830 29.460 -0.990 0.000 1.452 42 W HN 0.605 nan 8.180 nan 0.000 0.572 43 K N 2.043 122.486 120.400 0.070 0.000 2.422 43 K HA 0.429 4.735 4.320 -0.024 0.000 0.251 43 K C -2.630 174.111 176.600 0.235 0.000 0.933 43 K CA -1.798 54.495 56.287 0.010 0.000 0.798 43 K CB 2.889 35.365 32.500 -0.041 0.000 1.238 43 K HN 0.019 nan 8.250 nan 0.000 0.428 44 P HA 0.100 nan 4.420 nan 0.000 0.271 44 P C -1.095 176.270 177.300 0.109 0.000 1.216 44 P CA -0.101 63.139 63.100 0.234 0.000 0.776 44 P CB 0.901 32.713 31.700 0.185 0.000 0.881 45 K N 2.414 122.868 120.400 0.090 0.000 2.532 45 K HA 0.525 4.831 4.320 -0.024 0.000 0.265 45 K C -1.108 175.519 176.600 0.046 0.000 0.948 45 K CA -0.806 55.511 56.287 0.050 0.000 0.842 45 K CB 1.959 34.487 32.500 0.048 0.000 1.392 45 K HN 0.421 nan 8.250 nan 0.000 0.436 46 M N 4.699 124.309 119.600 0.016 0.000 2.364 46 M HA 0.492 4.958 4.480 -0.024 0.000 0.334 46 M C -0.513 175.806 176.300 0.032 0.000 1.107 46 M CA -0.952 54.363 55.300 0.025 0.000 0.988 46 M CB 1.512 34.062 32.600 -0.083 0.000 1.673 46 M HN 0.499 nan 8.290 nan 0.000 0.441 47 I N -0.399 120.223 120.570 0.086 0.000 2.545 47 I HA 0.864 5.019 4.170 -0.024 0.000 0.292 47 I C -0.201 175.991 176.117 0.125 0.000 1.040 47 I CA -0.870 60.477 61.300 0.077 0.000 1.068 47 I CB 1.958 39.993 38.000 0.060 0.000 1.251 47 I HN 0.669 nan 8.210 nan 0.000 0.424 48 G N 3.146 112.005 108.800 0.100 0.000 2.343 48 G HA2 0.656 4.602 3.960 -0.024 0.000 0.319 48 G HA3 0.656 4.602 3.960 -0.024 0.000 0.319 48 G C -0.253 174.692 174.900 0.075 0.000 1.126 48 G CA -0.481 44.692 45.100 0.122 0.000 0.889 48 G HN 1.030 nan 8.290 nan 0.000 0.457 49 G N 0.399 109.239 108.800 0.067 0.000 3.075 49 G HA2 0.534 4.480 3.960 -0.024 0.000 0.253 49 G HA3 0.534 4.480 3.960 -0.024 0.000 0.253 49 G C -0.364 174.554 174.900 0.030 0.000 1.353 49 G CA -1.037 44.085 45.100 0.037 0.000 1.051 49 G HN 0.696 nan 8.290 nan 0.000 0.553 50 I N 0.558 121.138 120.570 0.016 0.000 2.588 50 I HA 0.334 4.490 4.170 -0.024 0.000 0.283 50 I C 1.479 177.598 176.117 0.003 0.000 1.119 50 I CA 1.869 63.175 61.300 0.009 0.000 1.419 50 I CB 1.009 39.010 38.000 0.002 0.000 1.394 50 I HN 0.992 nan 8.210 nan 0.000 0.562 51 G N 3.749 112.550 108.800 0.002 0.000 2.268 51 G HA2 -0.114 3.832 3.960 -0.024 0.000 0.240 51 G HA3 -0.114 3.832 3.960 -0.024 0.000 0.240 51 G C 0.412 175.295 174.900 -0.028 0.000 1.010 51 G CA -0.163 44.928 45.100 -0.014 0.000 0.618 51 G HN 1.519 nan 8.290 nan 0.000 0.516 52 G N -1.056 107.740 108.800 -0.007 0.000 2.334 52 G HA2 0.594 4.540 3.960 -0.024 0.000 0.249 52 G HA3 0.594 4.540 3.960 -0.024 0.000 0.249 52 G C -0.597 174.339 174.900 0.060 0.000 1.327 52 G CA -0.045 45.047 45.100 -0.014 0.000 0.979 52 G HN 1.725 nan 8.290 nan 0.000 0.471 53 F N 0.018 119.969 119.950 0.002 0.000 2.561 53 F HA 0.896 5.409 4.527 -0.023 0.000 0.321 53 F C -0.078 175.724 175.800 0.003 0.000 1.065 53 F CA -1.506 56.495 58.000 0.003 0.000 0.934 53 F CB 1.648 40.650 39.000 0.005 0.000 1.215 53 F HN 0.712 nan 8.300 nan 0.000 0.471 54 I N -0.444 120.267 120.570 0.236 0.000 2.689 54 I HA 0.604 4.760 4.170 -0.024 0.000 0.299 54 I C -1.250 174.989 176.117 0.203 0.000 1.059 54 I CA -1.257 60.129 61.300 0.143 0.000 1.055 54 I CB 2.365 40.396 38.000 0.052 0.000 1.243 54 I HN 0.604 nan 8.210 nan 0.000 0.425 55 K N 4.178 124.672 120.400 0.157 0.000 2.205 55 K HA 0.635 4.940 4.320 -0.024 0.000 0.279 55 K C -0.543 176.093 176.600 0.060 0.000 1.027 55 K CA -0.659 55.700 56.287 0.119 0.000 0.932 55 K CB 1.941 34.507 32.500 0.111 0.000 1.032 55 K HN 0.607 nan 8.250 nan 0.000 0.466 56 V N -0.438 119.506 119.914 0.049 0.000 3.102 56 V HA 0.572 4.677 4.120 -0.024 0.000 0.312 56 V C -0.835 175.256 176.094 -0.006 0.000 1.135 56 V CA -1.368 60.941 62.300 0.015 0.000 1.022 56 V CB 1.937 33.782 31.823 0.036 0.000 1.056 56 V HN 0.679 nan 8.190 nan 0.000 0.436 57 R N 1.539 121.995 120.500 -0.073 0.000 2.294 57 R HA 0.493 4.819 4.340 -0.024 0.000 0.319 57 R C -0.706 175.579 176.300 -0.024 0.000 0.984 57 R CA -0.453 55.561 56.100 -0.144 0.000 0.861 57 R CB 1.846 31.767 30.300 -0.631 0.000 1.104 57 R HN 0.893 nan 8.270 nan 0.000 0.451 58 Q N 3.458 123.267 119.800 0.014 0.000 2.331 58 Q HA 0.206 4.532 4.340 -0.024 0.000 0.257 58 Q C -1.455 174.509 176.000 -0.060 0.000 0.957 58 Q CA -0.439 55.386 55.803 0.036 0.000 0.923 58 Q CB 0.735 29.507 28.738 0.057 0.000 1.212 58 Q HN 0.529 nan 8.270 nan 0.000 0.443 59 Y N 2.566 122.935 120.300 0.115 0.000 2.335 59 Y HA 0.304 4.843 4.550 -0.017 0.000 0.338 59 Y C -0.224 175.720 175.900 0.073 0.000 0.977 59 Y CA -0.798 57.370 58.100 0.112 0.000 1.114 59 Y CB 1.450 39.960 38.460 0.084 0.000 1.182 59 Y HN 0.583 nan 8.280 nan 0.000 0.463 60 D N 2.506 123.020 120.400 0.190 0.000 2.277 60 D HA 0.216 4.842 4.640 -0.024 0.000 0.250 60 D C -0.408 175.961 176.300 0.114 0.000 1.032 60 D CA -0.439 53.634 54.000 0.122 0.000 0.947 60 D CB 1.388 42.232 40.800 0.075 0.000 1.159 60 D HN 0.587 nan 8.370 nan 0.000 0.460 61 Q N -0.261 119.587 119.800 0.080 0.000 2.463 61 Q HA -0.151 4.174 4.340 -0.024 0.000 0.299 61 Q C -0.596 175.442 176.000 0.063 0.000 1.353 61 Q CA 0.418 56.258 55.803 0.062 0.000 0.828 61 Q CB -1.016 27.754 28.738 0.054 0.000 1.157 61 Q HN 0.372 nan 8.270 nan 0.000 0.436 62 I N 1.179 121.787 120.570 0.064 0.000 2.331 62 I HA 0.262 4.418 4.170 -0.024 0.000 0.292 62 I C 0.344 176.477 176.117 0.027 0.000 0.998 62 I CA -0.942 60.384 61.300 0.043 0.000 1.267 62 I CB 1.130 39.152 38.000 0.037 0.000 1.386 62 I HN 0.243 nan 8.210 nan 0.000 0.476 63 L N 8.622 129.855 121.223 0.017 0.000 2.360 63 L HA 0.432 4.758 4.340 -0.024 0.000 0.276 63 L C -0.488 176.386 176.870 0.008 0.000 1.121 63 L CA 0.562 55.411 54.840 0.015 0.000 0.845 63 L CB 0.166 42.233 42.059 0.013 0.000 1.143 63 L HN 0.352 nan 8.230 nan 0.000 0.452 64 I N 4.463 125.042 120.570 0.014 0.000 2.582 64 I HA 0.338 4.494 4.170 -0.024 0.000 0.292 64 I C -0.615 175.516 176.117 0.024 0.000 1.066 64 I CA -0.695 60.612 61.300 0.012 0.000 1.053 64 I CB 2.024 40.030 38.000 0.011 0.000 1.241 64 I HN 0.573 nan 8.210 nan 0.000 0.421 65 E N 6.571 126.784 120.200 0.022 0.000 2.115 65 E HA 0.524 4.860 4.350 -0.024 0.000 0.282 65 E C -0.988 175.636 176.600 0.040 0.000 0.987 65 E CA -0.327 56.094 56.400 0.034 0.000 0.797 65 E CB 1.748 31.462 29.700 0.023 0.000 1.086 65 E HN 0.397 nan 8.360 nan 0.000 0.397 66 I N 2.548 123.156 120.570 0.065 0.000 2.410 66 I HA 0.156 4.312 4.170 -0.024 0.000 0.286 66 I C -0.157 176.023 176.117 0.106 0.000 1.009 66 I CA -0.928 60.407 61.300 0.059 0.000 1.111 66 I CB 1.390 39.410 38.000 0.033 0.000 1.262 66 I HN 0.692 nan 8.210 nan 0.000 0.443 67 C N 5.489 124.839 119.300 0.083 0.000 3.744 67 C HA -0.161 4.284 4.460 -0.024 0.000 0.290 67 C C 1.736 176.799 174.990 0.121 0.000 1.385 67 C CA 0.687 59.767 59.018 0.102 0.000 2.099 67 C CB -2.656 25.157 27.740 0.122 0.000 1.359 67 C HN 1.323 nan 8.230 nan 0.000 0.629 68 G N -0.965 107.872 108.800 0.062 0.000 2.284 68 G HA2 -0.286 3.660 3.960 -0.024 0.000 0.261 68 G HA3 -0.286 3.660 3.960 -0.024 0.000 0.261 68 G C 0.030 174.908 174.900 -0.036 0.000 0.997 68 G CA 0.651 45.750 45.100 -0.002 0.000 0.621 68 G HN 0.890 nan 8.290 nan 0.000 0.534 69 H N 1.446 120.519 119.070 0.004 0.000 2.819 69 H HA 0.306 4.848 4.556 -0.024 0.000 0.303 69 H C 0.444 175.775 175.328 0.004 0.000 1.058 69 H CA 0.204 56.254 56.048 0.005 0.000 1.471 69 H CB 0.655 30.420 29.762 0.006 0.000 1.480 69 H HN 0.275 nan 8.280 nan 0.000 0.517 70 K N 2.883 123.338 120.400 0.092 0.000 2.276 70 K HA 0.284 4.590 4.320 -0.024 0.000 0.283 70 K C -0.157 176.486 176.600 0.072 0.000 1.044 70 K CA -0.441 55.884 56.287 0.064 0.000 0.944 70 K CB 1.107 33.627 32.500 0.033 0.000 1.012 70 K HN 0.364 nan 8.250 nan 0.000 0.472 71 V N 0.588 120.535 119.914 0.055 0.000 3.007 71 V HA 0.640 4.745 4.120 -0.024 0.000 0.311 71 V C -0.707 175.406 176.094 0.032 0.000 1.120 71 V CA -1.024 61.302 62.300 0.043 0.000 0.980 71 V CB 1.730 33.573 31.823 0.034 0.000 1.033 71 V HN 0.631 nan 8.190 nan 0.000 0.429 72 I N 2.446 123.033 120.570 0.029 0.000 2.465 72 I HA 0.902 5.058 4.170 -0.024 0.000 0.291 72 I C 0.515 176.650 176.117 0.030 0.000 1.014 72 I CA -0.062 61.256 61.300 0.029 0.000 1.093 72 I CB 1.850 39.867 38.000 0.029 0.000 1.267 72 I HN 1.155 nan 8.210 nan 0.000 0.431 73 G N 3.128 111.949 108.800 0.035 0.000 2.554 73 G HA2 0.355 4.301 3.960 -0.024 0.000 0.306 73 G HA3 0.355 4.301 3.960 -0.024 0.000 0.306 73 G C -1.365 173.567 174.900 0.053 0.000 1.320 73 G CA -0.437 44.686 45.100 0.038 0.000 0.800 73 G HN 0.318 nan 8.290 nan 0.000 0.481 74 T N 0.554 115.141 114.554 0.055 0.000 2.832 74 T HA 0.503 4.839 4.350 -0.024 0.000 0.296 74 T C 0.243 174.989 174.700 0.078 0.000 0.968 74 T CA 0.094 62.240 62.100 0.076 0.000 1.107 74 T CB 0.986 69.892 68.868 0.064 0.000 0.916 74 T HN 1.447 nan 8.240 nan 0.000 0.517 75 V N 2.963 122.945 119.914 0.112 0.000 2.604 75 V HA 0.755 4.861 4.120 -0.024 0.000 0.305 75 V C -1.284 174.904 176.094 0.156 0.000 1.043 75 V CA -1.131 61.228 62.300 0.100 0.000 0.888 75 V CB 1.504 33.360 31.823 0.055 0.000 0.995 75 V HN 0.499 nan 8.190 nan 0.000 0.429 76 L N 5.476 126.765 121.223 0.109 0.000 2.309 76 L HA 0.712 5.037 4.340 -0.024 0.000 0.282 76 L C -0.003 176.922 176.870 0.092 0.000 1.036 76 L CA -0.370 54.537 54.840 0.112 0.000 0.806 76 L CB 1.661 43.761 42.059 0.070 0.000 1.220 76 L HN 0.672 nan 8.230 nan 0.000 0.429 77 V N 2.421 122.399 119.914 0.106 0.000 2.487 77 V HA 0.992 5.098 4.120 -0.024 0.000 0.298 77 V C 0.357 176.453 176.094 0.003 0.000 1.028 77 V CA -0.210 62.118 62.300 0.047 0.000 0.860 77 V CB 1.123 32.983 31.823 0.062 0.000 0.991 77 V HN 0.949 nan 8.190 nan 0.000 0.427 78 G N 5.113 113.908 108.800 -0.009 0.000 2.341 78 G HA2 0.445 4.391 3.960 -0.024 0.000 0.299 78 G HA3 0.445 4.391 3.960 -0.024 0.000 0.299 78 G C -3.169 171.723 174.900 -0.014 0.000 1.274 78 G CA -0.510 44.579 45.100 -0.018 0.000 0.853 78 G HN 0.396 nan 8.290 nan 0.000 0.493 79 P HA 0.221 nan 4.420 nan 0.000 0.226 79 P C -0.014 177.280 177.300 -0.010 0.000 1.783 79 P CA 0.310 63.402 63.100 -0.014 0.000 0.980 79 P CB 0.079 31.769 31.700 -0.016 0.000 1.967 80 T N 2.017 116.567 114.554 -0.007 0.000 2.875 80 T HA 0.363 4.699 4.350 -0.024 0.000 0.284 80 T C -1.363 173.331 174.700 -0.009 0.000 0.995 80 T CA -2.170 59.927 62.100 -0.005 0.000 1.060 80 T CB 0.947 69.816 68.868 0.000 0.000 0.967 80 T HN 0.042 nan 8.240 nan 0.000 0.476 81 P HA 0.164 nan 4.420 nan 0.000 0.236 81 P C -0.288 177.008 177.300 -0.008 0.000 1.177 81 P CA 0.243 63.337 63.100 -0.010 0.000 0.773 81 P CB 0.255 31.949 31.700 -0.010 0.000 0.878 82 V N 0.710 120.621 119.914 -0.006 0.000 2.760 82 V HA 0.256 4.362 4.120 -0.024 0.000 0.309 82 V C -0.229 175.863 176.094 -0.004 0.000 1.077 82 V CA -1.038 61.260 62.300 -0.005 0.000 0.910 82 V CB 2.031 33.852 31.823 -0.003 0.000 1.008 82 V HN -0.090 nan 8.190 nan 0.000 0.424 83 N N 4.013 122.710 118.700 -0.005 0.000 2.497 83 N HA 0.322 5.047 4.740 -0.024 0.000 0.268 83 N C -0.843 174.667 175.510 -0.001 0.000 1.171 83 N CA -0.127 52.921 53.050 -0.004 0.000 0.948 83 N CB 1.109 39.593 38.487 -0.006 0.000 1.069 83 N HN 0.398 nan 8.380 nan 0.000 0.460 84 I N 3.723 124.294 120.570 0.001 0.000 2.389 84 I HA 0.317 4.473 4.170 -0.024 0.000 0.288 84 I C -0.027 176.092 176.117 0.004 0.000 0.999 84 I CA -0.667 60.635 61.300 0.003 0.000 1.129 84 I CB 1.372 39.375 38.000 0.005 0.000 1.288 84 I HN 0.213 nan 8.210 nan 0.000 0.444 85 I N 5.774 126.345 120.570 0.002 0.000 2.297 85 I HA 0.396 4.552 4.170 -0.024 0.000 0.291 85 I C 0.896 177.013 176.117 0.001 0.000 1.033 85 I CA -0.077 61.224 61.300 0.001 0.000 1.253 85 I CB 0.670 38.669 38.000 -0.002 0.000 1.396 85 I HN 0.571 nan 8.210 nan 0.000 0.476 86 G N 5.686 114.488 108.800 0.004 0.000 2.557 86 G HA2 0.405 4.351 3.960 -0.024 0.000 0.302 86 G HA3 0.405 4.351 3.960 -0.024 0.000 0.302 86 G C 0.847 175.748 174.900 0.001 0.000 1.311 86 G CA -0.553 44.549 45.100 0.004 0.000 1.030 86 G HN 0.560 nan 8.290 nan 0.000 0.509 87 R N 0.154 120.655 120.500 0.002 0.000 2.152 87 R HA -0.131 4.195 4.340 -0.024 0.000 0.232 87 R C 2.389 178.688 176.300 -0.000 0.000 1.117 87 R CA 1.366 57.466 56.100 -0.001 0.000 0.981 87 R CB -0.180 30.121 30.300 0.002 0.000 0.870 87 R HN 0.715 nan 8.270 nan 0.000 0.451 88 N N 1.307 120.010 118.700 0.005 0.000 2.205 88 N HA -0.204 4.522 4.740 -0.024 0.000 0.186 88 N C 1.523 177.035 175.510 0.005 0.000 1.015 88 N CA 1.488 54.542 53.050 0.008 0.000 0.862 88 N CB -0.222 38.275 38.487 0.015 0.000 0.986 88 N HN 0.309 nan 8.380 nan 0.000 0.429 89 L N -0.204 121.020 121.223 0.001 0.000 2.425 89 L HA 0.209 4.535 4.340 -0.024 0.000 0.215 89 L C 2.466 179.322 176.870 -0.023 0.000 1.065 89 L CA -0.002 54.835 54.840 -0.005 0.000 0.842 89 L CB -0.145 41.913 42.059 -0.001 0.000 1.033 89 L HN -0.007 nan 8.230 nan 0.000 0.474 90 L N 0.272 121.481 121.223 -0.023 0.000 2.079 90 L HA -0.194 4.132 4.340 -0.024 0.000 0.210 90 L C 2.798 179.640 176.870 -0.046 0.000 1.081 90 L CA 1.978 56.795 54.840 -0.038 0.000 0.752 90 L CB -0.971 41.073 42.059 -0.025 0.000 0.896 90 L HN 0.449 nan 8.230 nan 0.000 0.433 91 T N -3.760 110.777 114.554 -0.029 0.000 2.833 91 T HA -0.176 4.160 4.350 -0.024 0.000 0.269 91 T C 1.780 176.461 174.700 -0.032 0.000 1.054 91 T CA 0.709 62.793 62.100 -0.026 0.000 1.135 91 T CB -0.180 68.681 68.868 -0.012 0.000 0.869 91 T HN 0.252 nan 8.240 nan 0.000 0.466 92 Q N 1.311 121.093 119.800 -0.032 0.000 2.297 92 Q HA 0.182 4.508 4.340 -0.024 0.000 0.204 92 Q C 2.298 178.264 176.000 -0.057 0.000 0.962 92 Q CA 0.815 56.604 55.803 -0.023 0.000 0.879 92 Q CB -0.430 28.305 28.738 -0.005 0.000 0.947 92 Q HN 0.901 nan 8.270 nan 0.000 0.462 93 I N -3.837 116.650 120.570 -0.138 0.000 3.861 93 I HA 0.397 4.553 4.170 -0.024 0.000 0.329 93 I C 0.737 176.691 176.117 -0.273 0.000 1.321 93 I CA 0.376 61.464 61.300 -0.353 0.000 1.126 93 I CB -0.191 37.502 38.000 -0.513 0.000 1.018 93 I HN 0.087 nan 8.210 nan 0.000 0.407 94 G N 1.741 110.469 108.800 -0.119 0.000 2.249 94 G HA2 -0.335 3.611 3.960 -0.024 0.000 0.273 94 G HA3 -0.335 3.611 3.960 -0.024 0.000 0.273 94 G C 0.271 175.132 174.900 -0.064 0.000 1.036 94 G CA 0.234 45.295 45.100 -0.066 0.000 0.824 94 G HN 0.655 nan 8.290 nan 0.000 0.504 95 C N 1.900 121.155 119.300 -0.075 0.000 2.585 95 C HA 0.758 5.204 4.460 -0.024 0.000 0.406 95 C C 1.198 176.172 174.990 -0.028 0.000 1.312 95 C CA 0.623 59.609 59.018 -0.054 0.000 1.924 95 C CB -0.536 27.169 27.740 -0.058 0.000 2.578 95 C HN 1.070 nan 8.230 nan 0.000 0.580 96 T N 4.873 119.417 114.554 -0.016 0.000 2.907 96 T HA 0.606 4.941 4.350 -0.024 0.000 0.292 96 T C -0.762 173.943 174.700 0.009 0.000 1.043 96 T CA -0.804 61.291 62.100 -0.007 0.000 1.003 96 T CB 1.049 69.908 68.868 -0.015 0.000 1.084 96 T HN 0.619 nan 8.240 nan 0.000 0.483 97 L N 2.302 123.539 121.223 0.023 0.000 2.312 97 L HA 0.554 4.880 4.340 -0.024 0.000 0.281 97 L C -0.382 176.516 176.870 0.046 0.000 1.070 97 L CA -0.723 54.157 54.840 0.066 0.000 0.805 97 L CB 0.849 42.978 42.059 0.117 0.000 1.174 97 L HN 0.733 nan 8.230 nan 0.000 0.434 98 N N 3.089 121.838 118.700 0.081 0.000 2.260 98 N HA 0.749 5.475 4.740 -0.024 0.000 0.293 98 N C -1.167 174.427 175.510 0.140 0.000 1.058 98 N CA -0.519 52.527 53.050 -0.007 0.000 0.824 98 N CB 2.027 40.508 38.487 -0.010 0.000 1.551 98 N HN 0.395 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.946 119.950 -0.006 0.000 2.286 99 F HA 0.000 4.513 4.527 -0.024 0.000 0.279 99 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 99 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574