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_B 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 0.000 177.325 177.300 0.041 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.727 31.700 0.044 0.000 0.726 2 Q N 0.765 120.589 119.800 0.040 0.000 2.282 2 Q HA 0.721 5.061 4.340 0.000 0.000 0.260 2 Q C -1.167 174.862 176.000 0.048 0.000 0.964 2 Q CA -0.692 55.137 55.803 0.043 0.000 0.880 2 Q CB 1.208 29.973 28.738 0.044 0.000 1.286 2 Q HN 0.414 nan 8.270 nan 0.000 0.445 3 I N 3.677 124.277 120.570 0.049 0.000 2.439 3 I HA 0.261 4.431 4.170 0.000 0.000 0.285 3 I C 0.288 176.441 176.117 0.060 0.000 1.021 3 I CA -0.678 60.654 61.300 0.053 0.000 1.091 3 I CB 1.962 39.986 38.000 0.039 0.000 1.242 3 I HN 0.743 nan 8.210 nan 0.000 0.439 4 T N 3.403 118.014 114.554 0.095 0.000 2.770 4 T HA 0.475 4.825 4.350 0.000 0.000 0.281 4 T C 0.444 175.176 174.700 0.052 0.000 0.981 4 T CA -0.485 61.681 62.100 0.112 0.000 0.955 4 T CB 1.182 70.220 68.868 0.283 0.000 1.060 4 T HN 0.484 nan 8.240 nan 0.000 0.531 5 L N -0.617 120.551 121.223 -0.090 0.000 3.168 5 L HA 0.336 4.677 4.340 0.000 0.000 0.277 5 L C 0.924 177.664 176.870 -0.217 0.000 1.245 5 L CA -0.530 54.217 54.840 -0.156 0.000 1.035 5 L CB -0.076 41.858 42.059 -0.210 0.000 1.399 5 L HN 0.746 nan 8.230 nan 0.000 0.580 6 W N 0.291 121.590 121.300 -0.003 0.000 2.465 6 W HA -0.024 4.636 4.660 -0.001 0.000 0.268 6 W C 1.220 177.736 176.519 -0.005 0.000 1.242 6 W CA 0.314 57.656 57.345 -0.005 0.000 1.248 6 W CB 0.213 29.672 29.460 -0.003 0.000 1.118 6 W HN 0.149 nan 8.180 nan 0.000 0.587 7 Q N -0.239 119.667 119.800 0.177 0.000 2.458 7 Q HA 0.352 4.692 4.340 0.000 0.000 0.282 7 Q C -0.201 175.827 176.000 0.046 0.000 1.106 7 Q CA -1.161 54.702 55.803 0.100 0.000 0.814 7 Q CB 1.231 30.027 28.738 0.097 0.000 1.425 7 Q HN -0.012 nan 8.270 nan 0.000 0.437 8 R N 2.069 122.586 120.500 0.028 0.000 2.538 8 R HA 0.073 4.413 4.340 0.000 0.000 0.282 8 R C -1.810 174.499 176.300 0.015 0.000 1.009 8 R CA -0.860 55.246 56.100 0.010 0.000 1.063 8 R CB -0.127 30.177 30.300 0.006 0.000 0.945 8 R HN 0.240 nan 8.270 nan 0.000 0.414 9 P HA 0.068 nan 4.420 nan 0.000 0.244 9 P C -0.746 176.560 177.300 0.010 0.000 1.769 9 P CA 0.187 63.294 63.100 0.011 0.000 1.102 9 P CB 0.121 31.824 31.700 0.004 0.000 1.937 10 L N 3.170 124.401 121.223 0.013 0.000 2.312 10 L HA 0.527 4.867 4.340 0.000 0.000 0.281 10 L C 0.831 177.710 176.870 0.014 0.000 1.070 10 L CA -0.819 54.027 54.840 0.011 0.000 0.805 10 L CB 1.604 43.669 42.059 0.010 0.000 1.174 10 L HN 0.129 nan 8.230 nan 0.000 0.434 11 V N -0.896 119.025 119.914 0.012 0.000 3.078 11 V HA 0.600 4.720 4.120 0.000 0.000 0.311 11 V C -0.197 175.904 176.094 0.012 0.000 1.138 11 V CA -0.629 61.680 62.300 0.015 0.000 1.007 11 V CB 1.917 33.752 31.823 0.019 0.000 1.045 11 V HN 0.638 nan 8.190 nan 0.000 0.432 12 T N 4.464 119.026 114.554 0.013 0.000 2.856 12 T HA 0.695 5.045 4.350 0.000 0.000 0.292 12 T C -0.000 174.706 174.700 0.011 0.000 0.980 12 T CA 0.078 62.184 62.100 0.009 0.000 1.091 12 T CB 0.591 69.464 68.868 0.008 0.000 0.936 12 T HN 0.965 nan 8.240 nan 0.000 0.503 13 I N -0.315 120.258 120.570 0.006 0.000 2.846 13 I HA 0.765 4.935 4.170 0.000 0.000 0.307 13 I C -0.694 175.423 176.117 0.000 0.000 1.053 13 I CA -1.259 60.045 61.300 0.006 0.000 1.050 13 I CB 2.249 40.251 38.000 0.003 0.000 1.239 13 I HN 0.365 nan 8.210 nan 0.000 0.439 14 K N 5.174 125.574 120.400 0.001 0.000 2.413 14 K HA 0.694 5.015 4.320 0.000 0.000 0.257 14 K C -1.872 174.722 176.600 -0.009 0.000 0.946 14 K CA -0.680 55.604 56.287 -0.005 0.000 0.823 14 K CB 2.167 34.666 32.500 -0.002 0.000 1.109 14 K HN 0.836 nan 8.250 nan 0.000 0.427 15 I N 2.559 123.118 120.570 -0.020 0.000 2.644 15 I HA 0.334 4.504 4.170 0.000 0.000 0.291 15 I C 0.280 176.372 176.117 -0.043 0.000 1.180 15 I CA 0.034 61.316 61.300 -0.030 0.000 1.040 15 I CB 1.816 39.794 38.000 -0.038 0.000 1.255 15 I HN 0.876 nan 8.210 nan 0.000 0.422 16 G N 4.670 113.442 108.800 -0.046 0.000 2.283 16 G HA2 -0.132 3.828 3.960 0.000 0.000 0.280 16 G HA3 -0.132 3.828 3.960 0.000 0.000 0.280 16 G C 1.045 175.923 174.900 -0.036 0.000 1.029 16 G CA 0.583 45.653 45.100 -0.051 0.000 0.840 16 G HN 2.124 nan 8.290 nan 0.000 0.505 17 G N -2.162 106.624 108.800 -0.025 0.000 2.184 17 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 17 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 17 G C 0.206 175.095 174.900 -0.018 0.000 0.975 17 G CA 1.186 46.275 45.100 -0.018 0.000 0.642 17 G HN 1.195 nan 8.290 nan 0.000 0.536 18 Q N -0.635 119.151 119.800 -0.023 0.000 2.306 18 Q HA 0.727 5.067 4.340 0.000 0.000 0.265 18 Q C -0.026 175.963 176.000 -0.018 0.000 1.022 18 Q CA -0.831 54.959 55.803 -0.022 0.000 0.853 18 Q CB 1.917 30.637 28.738 -0.029 0.000 1.327 18 Q HN 0.328 nan 8.270 nan 0.000 0.449 19 L N 2.003 123.218 121.223 -0.014 0.000 2.289 19 L HA 0.555 4.895 4.340 0.000 0.000 0.285 19 L C -0.278 176.585 176.870 -0.011 0.000 1.049 19 L CA -0.395 54.439 54.840 -0.010 0.000 0.804 19 L CB 0.775 42.830 42.059 -0.007 0.000 1.195 19 L HN 0.424 nan 8.230 nan 0.000 0.428 20 K N 2.122 122.516 120.400 -0.010 0.000 2.509 20 K HA 0.511 4.832 4.320 0.000 0.000 0.266 20 K C -1.225 175.371 176.600 -0.006 0.000 0.987 20 K CA -0.935 55.346 56.287 -0.010 0.000 0.868 20 K CB 2.663 35.154 32.500 -0.015 0.000 1.421 20 K HN 0.465 nan 8.250 nan 0.000 0.444 21 E N 0.583 120.780 120.200 -0.005 0.000 2.204 21 E HA 0.609 4.959 4.350 0.000 0.000 0.276 21 E C -1.123 175.475 176.600 -0.003 0.000 0.974 21 E CA -0.808 55.591 56.400 -0.002 0.000 0.815 21 E CB 1.886 31.585 29.700 -0.000 0.000 1.119 21 E HN 0.563 nan 8.360 nan 0.000 0.393 22 A N 2.294 125.113 122.820 -0.001 0.000 2.556 22 A HA 0.535 4.855 4.320 0.000 0.000 0.294 22 A C -1.708 175.875 177.584 -0.001 0.000 1.091 22 A CA -0.718 51.318 52.037 -0.003 0.000 0.704 22 A CB 1.220 20.218 19.000 -0.004 0.000 1.300 22 A HN 0.465 nan 8.150 nan 0.000 0.406 23 L N 1.462 122.683 121.223 -0.004 0.000 2.275 23 L HA 0.560 4.900 4.340 0.000 0.000 0.288 23 L C -0.724 176.142 176.870 -0.006 0.000 1.046 23 L CA -0.279 54.558 54.840 -0.005 0.000 0.805 23 L CB 0.757 42.811 42.059 -0.008 0.000 1.193 23 L HN 0.591 nan 8.230 nan 0.000 0.426 24 L N 5.024 126.244 121.223 -0.005 0.000 2.433 24 L HA 0.249 4.589 4.340 0.000 0.000 0.275 24 L C -0.417 176.446 176.870 -0.011 0.000 1.128 24 L CA 0.078 54.913 54.840 -0.007 0.000 0.875 24 L CB 0.217 42.274 42.059 -0.004 0.000 1.171 24 L HN 0.599 nan 8.230 nan 0.000 0.463 25 D N 1.893 122.285 120.400 -0.013 0.000 2.420 25 D HA 0.103 4.743 4.640 0.000 0.000 0.255 25 D C 1.144 177.434 176.300 -0.017 0.000 1.185 25 D CA -0.399 53.591 54.000 -0.017 0.000 0.904 25 D CB 1.337 42.126 40.800 -0.018 0.000 1.102 25 D HN 0.573 nan 8.370 nan 0.000 0.534 26 T N -0.398 114.146 114.554 -0.017 0.000 3.007 26 T HA 0.008 4.358 4.350 0.000 0.000 0.270 26 T C 1.766 176.457 174.700 -0.015 0.000 1.107 26 T CA 0.783 62.875 62.100 -0.013 0.000 1.118 26 T CB 0.034 68.897 68.868 -0.008 0.000 0.889 26 T HN 0.290 nan 8.240 nan 0.000 0.506 27 G N 0.773 109.560 108.800 -0.021 0.000 2.813 27 G HA2 0.466 4.426 3.960 0.000 0.000 0.209 27 G HA3 0.466 4.426 3.960 0.000 0.000 0.209 27 G C 0.474 175.359 174.900 -0.026 0.000 1.150 27 G CA 0.066 45.151 45.100 -0.025 0.000 0.785 27 G HN 0.830 nan 8.290 nan 0.000 0.535 28 A N 0.420 123.226 122.820 -0.022 0.000 2.276 28 A HA 0.535 4.855 4.320 0.000 0.000 0.316 28 A C 0.633 178.208 177.584 -0.015 0.000 1.229 28 A CA -0.493 51.531 52.037 -0.022 0.000 0.851 28 A CB 0.881 19.869 19.000 -0.020 0.000 1.165 28 A HN 0.040 nan 8.150 nan 0.000 0.513 29 D N 1.061 121.453 120.400 -0.014 0.000 2.178 29 D HA -0.047 4.593 4.640 0.000 0.000 0.202 29 D C 0.285 176.584 176.300 -0.001 0.000 0.974 29 D CA 1.388 55.384 54.000 -0.006 0.000 0.841 29 D CB 0.208 41.006 40.800 -0.003 0.000 0.953 29 D HN 0.620 nan 8.370 nan 0.000 0.478 30 N N -0.469 118.231 118.700 -0.001 0.000 2.453 30 N HA 0.268 5.008 4.740 0.000 0.000 0.290 30 N C -0.693 174.821 175.510 0.006 0.000 1.250 30 N CA -0.322 52.733 53.050 0.008 0.000 0.815 30 N CB 1.626 40.122 38.487 0.014 0.000 1.381 30 N HN -0.262 nan 8.380 nan 0.000 0.510 31 T N 0.792 115.354 114.554 0.014 0.000 2.767 31 T HA 0.455 4.805 4.350 0.000 0.000 0.284 31 T C -0.279 174.431 174.700 0.017 0.000 0.973 31 T CA -0.433 61.674 62.100 0.011 0.000 0.996 31 T CB 0.751 69.627 68.868 0.013 0.000 0.927 31 T HN 0.148 nan 8.240 nan 0.000 0.456 32 V N 5.154 125.072 119.914 0.008 0.000 2.443 32 V HA 0.495 4.615 4.120 0.000 0.000 0.293 32 V C -0.885 175.209 176.094 -0.000 0.000 1.021 32 V CA -0.928 61.377 62.300 0.008 0.000 0.848 32 V CB 1.474 33.298 31.823 0.001 0.000 0.998 32 V HN 0.571 nan 8.190 nan 0.000 0.424 33 L N 3.320 124.543 121.223 -0.001 0.000 2.334 33 L HA 0.565 4.905 4.340 0.000 0.000 0.273 33 L C 0.552 177.410 176.870 -0.019 0.000 1.013 33 L CA -0.420 54.412 54.840 -0.014 0.000 0.816 33 L CB 1.655 43.699 42.059 -0.025 0.000 1.278 33 L HN 0.644 nan 8.230 nan 0.000 0.431 34 E N 0.487 120.673 120.200 -0.023 0.000 2.425 34 E HA -0.013 4.337 4.350 0.000 0.000 0.258 34 E C -0.394 176.185 176.600 -0.035 0.000 1.151 34 E CA -0.288 56.097 56.400 -0.025 0.000 0.958 34 E CB 0.399 30.085 29.700 -0.023 0.000 0.968 34 E HN 0.346 nan 8.360 nan 0.000 0.451 35 E N 1.994 122.172 120.200 -0.036 0.000 2.694 35 E HA -0.063 4.288 4.350 0.000 0.000 0.250 35 E C -0.642 175.926 176.600 -0.054 0.000 0.963 35 E CA 0.881 57.252 56.400 -0.047 0.000 0.949 35 E CB -0.007 29.667 29.700 -0.043 0.000 0.911 35 E HN 0.411 nan 8.360 nan 0.000 0.500 36 M N 1.174 120.730 119.600 -0.074 0.000 2.644 36 M HA 0.458 4.938 4.480 0.000 0.000 0.273 36 M C -1.104 175.129 176.300 -0.111 0.000 1.253 36 M CA -0.913 54.337 55.300 -0.084 0.000 0.852 36 M CB 1.811 34.356 32.600 -0.091 0.000 1.708 36 M HN 0.241 nan 8.290 nan 0.000 0.471 37 S N 1.982 117.622 115.700 -0.099 0.000 2.430 37 S HA 0.709 5.180 4.470 0.000 0.000 0.289 37 S C -0.728 173.776 174.600 -0.159 0.000 1.143 37 S CA -0.714 57.427 58.200 -0.099 0.000 1.067 37 S CB 0.260 63.430 63.200 -0.050 0.000 0.964 37 S HN 0.658 nan 8.310 nan 0.000 0.485 38 L N 4.352 125.411 121.223 -0.273 0.000 2.341 38 L HA 0.561 4.901 4.340 0.000 0.000 0.278 38 L C -2.033 174.747 176.870 -0.150 0.000 1.005 38 L CA -2.269 52.352 54.840 -0.366 0.000 0.818 38 L CB 1.969 43.497 42.059 -0.885 0.000 1.259 38 L HN 0.514 nan 8.230 nan 0.000 0.418 39 P HA 0.428 nan 4.420 nan 0.000 0.274 39 P C 0.043 177.450 177.300 0.178 0.000 1.237 39 P CA 0.199 63.344 63.100 0.075 0.000 0.793 39 P CB 1.313 33.038 31.700 0.042 0.000 0.977 40 G N -0.038 108.893 108.800 0.218 0.000 2.549 40 G HA2 0.251 4.211 3.960 0.000 0.000 0.404 40 G HA3 0.251 4.211 3.960 0.000 0.000 0.404 40 G C -0.676 174.402 174.900 0.297 0.000 1.292 40 G CA -0.350 44.886 45.100 0.227 0.000 0.935 40 G HN 0.668 nan 8.290 nan 0.000 0.512 41 A N 0.017 122.944 122.820 0.179 0.000 2.322 41 A HA 0.776 5.096 4.320 0.000 0.000 0.269 41 A C 0.256 177.867 177.584 0.044 0.000 1.094 41 A CA 0.833 52.897 52.037 0.044 0.000 0.807 41 A CB 0.269 19.246 19.000 -0.037 0.000 1.047 41 A HN 2.035 nan 8.150 nan 0.000 0.487 42 W N 0.169 121.328 121.300 -0.236 0.000 3.075 42 W HA 0.709 5.370 4.660 0.001 0.000 0.334 42 W C -1.588 174.775 176.519 -0.260 0.000 1.243 42 W CA -0.934 56.130 57.345 -0.469 0.000 1.170 42 W CB 0.974 29.846 29.460 -0.981 0.000 1.452 42 W HN 0.602 nan 8.180 nan 0.000 0.572 43 K N 2.043 122.490 120.400 0.078 0.000 2.422 43 K HA 0.427 4.747 4.320 0.000 0.000 0.251 43 K C -2.640 174.109 176.600 0.247 0.000 0.933 43 K CA -1.797 54.503 56.287 0.022 0.000 0.798 43 K CB 2.907 35.388 32.500 -0.031 0.000 1.238 43 K HN 0.024 nan 8.250 nan 0.000 0.428 44 P HA 0.103 nan 4.420 nan 0.000 0.271 44 P C -1.073 176.302 177.300 0.125 0.000 1.216 44 P CA -0.091 63.155 63.100 0.243 0.000 0.776 44 P CB 0.911 32.727 31.700 0.195 0.000 0.881 45 K N 2.477 122.942 120.400 0.109 0.000 2.532 45 K HA 0.517 4.837 4.320 0.000 0.000 0.265 45 K C -1.087 175.568 176.600 0.092 0.000 0.948 45 K CA -0.789 55.550 56.287 0.085 0.000 0.842 45 K CB 1.904 34.451 32.500 0.078 0.000 1.392 45 K HN 0.423 nan 8.250 nan 0.000 0.436 46 M N 4.715 124.381 119.600 0.110 0.000 2.364 46 M HA 0.485 4.966 4.480 0.000 0.000 0.334 46 M C -0.425 176.010 176.300 0.226 0.000 1.107 46 M CA -0.992 54.411 55.300 0.171 0.000 0.988 46 M CB 1.521 34.221 32.600 0.168 0.000 1.673 46 M HN 0.503 nan 8.290 nan 0.000 0.441 47 I N -0.544 120.148 120.570 0.203 0.000 2.545 47 I HA 0.870 5.040 4.170 0.000 0.000 0.292 47 I C -0.194 175.833 176.117 -0.151 0.000 1.040 47 I CA -0.824 60.521 61.300 0.074 0.000 1.068 47 I CB 1.970 39.980 38.000 0.015 0.000 1.251 47 I HN 0.669 nan 8.210 nan 0.000 0.424 48 G N 3.244 111.746 108.800 -0.496 0.000 2.343 48 G HA2 0.662 4.622 3.960 0.000 0.000 0.319 48 G HA3 0.662 4.622 3.960 0.000 0.000 0.319 48 G C -0.263 174.342 174.900 -0.492 0.000 1.126 48 G CA -0.471 43.980 45.100 -1.082 0.000 0.889 48 G HN 1.030 nan 8.290 nan 0.000 0.457 49 G N 0.384 108.951 108.800 -0.389 0.000 3.107 49 G HA2 0.536 4.496 3.960 0.000 0.000 0.232 49 G HA3 0.536 4.496 3.960 0.000 0.000 0.232 49 G C -0.383 174.407 174.900 -0.183 0.000 1.339 49 G CA -1.040 43.932 45.100 -0.214 0.000 1.033 49 G HN 0.688 nan 8.290 nan 0.000 0.567 50 I N 0.634 121.137 120.570 -0.112 0.000 2.588 50 I HA 0.328 4.499 4.170 0.000 0.000 0.283 50 I C 1.487 177.563 176.117 -0.067 0.000 1.119 50 I CA 1.881 63.134 61.300 -0.079 0.000 1.419 50 I CB 1.029 38.996 38.000 -0.055 0.000 1.394 50 I HN 0.989 nan 8.210 nan 0.000 0.562 51 G N 3.748 112.520 108.800 -0.047 0.000 2.268 51 G HA2 -0.118 3.843 3.960 0.000 0.000 0.240 51 G HA3 -0.118 3.843 3.960 0.000 0.000 0.240 51 G C 0.407 175.304 174.900 -0.004 0.000 1.010 51 G CA -0.146 44.941 45.100 -0.021 0.000 0.618 51 G HN 1.493 nan 8.290 nan 0.000 0.516 52 G N -1.423 107.352 108.800 -0.042 0.000 2.373 52 G HA2 0.508 4.468 3.960 0.000 0.000 0.250 52 G HA3 0.508 4.468 3.960 0.000 0.000 0.250 52 G C -1.126 173.709 174.900 -0.109 0.000 1.304 52 G CA -0.231 44.889 45.100 0.033 0.000 0.948 52 G HN 0.881 nan 8.290 nan 0.000 0.474 53 F N 0.668 120.618 119.950 0.001 0.000 2.538 53 F HA 0.796 5.323 4.527 -0.000 0.000 0.325 53 F C 0.738 176.539 175.800 0.002 0.000 1.066 53 F CA -0.745 57.257 58.000 0.003 0.000 0.946 53 F CB 2.140 41.143 39.000 0.004 0.000 1.199 53 F HN 0.592 nan 8.300 nan 0.000 0.473 54 I N -0.843 119.826 120.570 0.165 0.000 2.785 54 I HA 0.583 4.753 4.170 0.000 0.000 0.302 54 I C -1.365 174.818 176.117 0.109 0.000 1.069 54 I CA -1.124 60.238 61.300 0.104 0.000 1.045 54 I CB 2.187 40.214 38.000 0.044 0.000 1.236 54 I HN 0.428 nan 8.210 nan 0.000 0.429 55 K N 4.100 124.544 120.400 0.075 0.000 2.205 55 K HA 0.625 4.945 4.320 0.000 0.000 0.279 55 K C -0.547 176.073 176.600 0.033 0.000 1.027 55 K CA -0.653 55.670 56.287 0.061 0.000 0.932 55 K CB 1.921 34.449 32.500 0.047 0.000 1.032 55 K HN 0.602 nan 8.250 nan 0.000 0.466 56 V N -0.387 119.548 119.914 0.035 0.000 3.102 56 V HA 0.572 4.692 4.120 0.000 0.000 0.312 56 V C -0.821 175.265 176.094 -0.012 0.000 1.135 56 V CA -1.363 60.941 62.300 0.007 0.000 1.022 56 V CB 1.943 33.784 31.823 0.030 0.000 1.056 56 V HN 0.679 nan 8.190 nan 0.000 0.436 57 R N 1.613 122.066 120.500 -0.078 0.000 2.294 57 R HA 0.490 4.831 4.340 0.000 0.000 0.319 57 R C -0.706 175.570 176.300 -0.039 0.000 0.984 57 R CA -0.453 55.554 56.100 -0.155 0.000 0.861 57 R CB 1.863 31.781 30.300 -0.637 0.000 1.104 57 R HN 0.899 nan 8.270 nan 0.000 0.451 58 Q N 3.501 123.301 119.800 0.000 0.000 2.331 58 Q HA 0.204 4.545 4.340 0.000 0.000 0.257 58 Q C -1.454 174.501 176.000 -0.076 0.000 0.957 58 Q CA -0.438 55.382 55.803 0.028 0.000 0.923 58 Q CB 0.728 29.501 28.738 0.058 0.000 1.212 58 Q HN 0.528 nan 8.270 nan 0.000 0.443 59 Y N 2.600 122.970 120.300 0.116 0.000 2.335 59 Y HA 0.310 4.860 4.550 0.000 0.000 0.338 59 Y C -0.172 175.772 175.900 0.074 0.000 0.977 59 Y CA -0.776 57.391 58.100 0.113 0.000 1.114 59 Y CB 1.444 39.954 38.460 0.084 0.000 1.182 59 Y HN 0.575 nan 8.280 nan 0.000 0.463 60 D N 2.685 123.200 120.400 0.192 0.000 2.268 60 D HA 0.207 4.847 4.640 0.000 0.000 0.249 60 D C -0.422 175.946 176.300 0.114 0.000 1.008 60 D CA -0.452 53.622 54.000 0.123 0.000 0.939 60 D CB 1.473 42.319 40.800 0.077 0.000 1.170 60 D HN 0.592 nan 8.370 nan 0.000 0.468 61 Q N -0.193 119.654 119.800 0.080 0.000 2.463 61 Q HA -0.152 4.188 4.340 0.000 0.000 0.299 61 Q C -0.638 175.400 176.000 0.063 0.000 1.353 61 Q CA 0.431 56.271 55.803 0.062 0.000 0.828 61 Q CB -0.963 27.808 28.738 0.054 0.000 1.157 61 Q HN 0.369 nan 8.270 nan 0.000 0.436 62 I N 1.126 121.734 120.570 0.063 0.000 2.336 62 I HA 0.268 4.438 4.170 0.000 0.000 0.292 62 I C 0.324 176.457 176.117 0.026 0.000 0.991 62 I CA -0.959 60.366 61.300 0.043 0.000 1.227 62 I CB 1.129 39.152 38.000 0.038 0.000 1.366 62 I HN 0.237 nan 8.210 nan 0.000 0.466 63 L N 8.230 129.463 121.223 0.017 0.000 2.360 63 L HA 0.444 4.785 4.340 0.000 0.000 0.276 63 L C -0.566 176.308 176.870 0.007 0.000 1.121 63 L CA 0.540 55.389 54.840 0.014 0.000 0.845 63 L CB 0.457 42.523 42.059 0.013 0.000 1.143 63 L HN 0.486 nan 8.230 nan 0.000 0.452 64 I N 4.152 124.730 120.570 0.013 0.000 2.533 64 I HA 0.331 4.501 4.170 0.000 0.000 0.290 64 I C -0.791 175.339 176.117 0.022 0.000 1.056 64 I CA -0.527 60.779 61.300 0.011 0.000 1.057 64 I CB 1.841 39.846 38.000 0.008 0.000 1.240 64 I HN 0.651 nan 8.210 nan 0.000 0.423 65 E N 7.642 127.854 120.200 0.020 0.000 2.115 65 E HA 0.470 4.820 4.350 0.000 0.000 0.282 65 E C -1.108 175.514 176.600 0.037 0.000 0.987 65 E CA -0.314 56.105 56.400 0.032 0.000 0.797 65 E CB 1.594 31.306 29.700 0.020 0.000 1.086 65 E HN 0.385 nan 8.360 nan 0.000 0.397 66 I N 2.573 123.179 120.570 0.061 0.000 2.410 66 I HA 0.153 4.324 4.170 0.000 0.000 0.286 66 I C -0.134 176.040 176.117 0.095 0.000 1.009 66 I CA -0.913 60.422 61.300 0.059 0.000 1.111 66 I CB 1.392 39.417 38.000 0.042 0.000 1.262 66 I HN 0.695 nan 8.210 nan 0.000 0.443 67 C N 5.452 124.792 119.300 0.068 0.000 3.744 67 C HA -0.162 4.298 4.460 0.000 0.000 0.290 67 C C 1.735 176.763 174.990 0.064 0.000 1.385 67 C CA 0.650 59.710 59.018 0.070 0.000 2.099 67 C CB -2.691 25.104 27.740 0.092 0.000 1.359 67 C HN 1.324 nan 8.230 nan 0.000 0.629 68 G N -1.028 107.791 108.800 0.032 0.000 2.245 68 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 68 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 68 G C 0.059 174.933 174.900 -0.043 0.000 0.985 68 G CA 0.656 45.746 45.100 -0.017 0.000 0.625 68 G HN 0.865 nan 8.290 nan 0.000 0.536 69 H N 1.487 120.559 119.070 0.003 0.000 2.819 69 H HA 0.307 4.863 4.556 0.000 0.000 0.303 69 H C 0.542 175.872 175.328 0.003 0.000 1.058 69 H CA 0.316 56.366 56.048 0.003 0.000 1.471 69 H CB 0.650 30.415 29.762 0.004 0.000 1.480 69 H HN 0.295 nan 8.280 nan 0.000 0.517 70 K N 2.891 123.355 120.400 0.107 0.000 2.234 70 K HA 0.297 4.617 4.320 0.000 0.000 0.282 70 K C -0.219 176.428 176.600 0.079 0.000 1.039 70 K CA -0.471 55.859 56.287 0.072 0.000 0.928 70 K CB 1.126 33.650 32.500 0.040 0.000 1.039 70 K HN 0.359 nan 8.250 nan 0.000 0.470 71 V N 0.674 120.621 119.914 0.055 0.000 3.007 71 V HA 0.644 4.764 4.120 0.000 0.000 0.311 71 V C -0.756 175.355 176.094 0.029 0.000 1.120 71 V CA -0.999 61.325 62.300 0.039 0.000 0.980 71 V CB 1.732 33.568 31.823 0.023 0.000 1.033 71 V HN 0.640 nan 8.190 nan 0.000 0.429 72 I N 2.477 123.063 120.570 0.026 0.000 2.498 72 I HA 0.907 5.077 4.170 0.000 0.000 0.290 72 I C 0.498 176.631 176.117 0.027 0.000 1.032 72 I CA -0.063 61.253 61.300 0.027 0.000 1.073 72 I CB 1.889 39.906 38.000 0.027 0.000 1.251 72 I HN 1.165 nan 8.210 nan 0.000 0.426 73 G N 3.092 111.911 108.800 0.033 0.000 2.554 73 G HA2 0.351 4.312 3.960 0.000 0.000 0.306 73 G HA3 0.351 4.312 3.960 0.000 0.000 0.306 73 G C -1.378 173.553 174.900 0.052 0.000 1.320 73 G CA -0.447 44.675 45.100 0.036 0.000 0.800 73 G HN 0.322 nan 8.290 nan 0.000 0.481 74 T N 0.652 115.238 114.554 0.054 0.000 2.832 74 T HA 0.511 4.861 4.350 0.000 0.000 0.296 74 T C 0.306 175.051 174.700 0.076 0.000 0.968 74 T CA 0.033 62.178 62.100 0.075 0.000 1.107 74 T CB 0.924 69.831 68.868 0.065 0.000 0.916 74 T HN 1.364 nan 8.240 nan 0.000 0.517 75 V N 2.002 121.983 119.914 0.112 0.000 2.604 75 V HA 0.723 4.844 4.120 0.000 0.000 0.305 75 V C -1.063 175.125 176.094 0.157 0.000 1.043 75 V CA -1.233 61.127 62.300 0.100 0.000 0.888 75 V CB 1.462 33.320 31.823 0.058 0.000 0.995 75 V HN 0.465 nan 8.190 nan 0.000 0.429 76 L N 4.858 126.145 121.223 0.107 0.000 2.309 76 L HA 0.713 5.053 4.340 0.000 0.000 0.282 76 L C 0.006 176.930 176.870 0.089 0.000 1.036 76 L CA -0.382 54.523 54.840 0.109 0.000 0.806 76 L CB 1.676 43.773 42.059 0.064 0.000 1.220 76 L HN 0.664 nan 8.230 nan 0.000 0.429 77 V N 2.454 122.431 119.914 0.105 0.000 2.448 77 V HA 0.995 5.115 4.120 0.000 0.000 0.295 77 V C 0.364 176.458 176.094 -0.001 0.000 1.025 77 V CA -0.231 62.097 62.300 0.046 0.000 0.859 77 V CB 1.121 32.983 31.823 0.064 0.000 0.988 77 V HN 0.946 nan 8.190 nan 0.000 0.431 78 G N 5.046 113.838 108.800 -0.014 0.000 2.341 78 G HA2 0.452 4.412 3.960 0.000 0.000 0.299 78 G HA3 0.452 4.412 3.960 0.000 0.000 0.299 78 G C -3.187 171.702 174.900 -0.018 0.000 1.274 78 G CA -0.533 44.553 45.100 -0.023 0.000 0.853 78 G HN 0.400 nan 8.290 nan 0.000 0.493 79 P HA 0.224 nan 4.420 nan 0.000 0.230 79 P C -0.039 177.256 177.300 -0.008 0.000 1.791 79 P CA 0.318 63.412 63.100 -0.010 0.000 1.020 79 P CB 0.106 31.803 31.700 -0.005 0.000 1.977 80 T N 2.086 116.633 114.554 -0.011 0.000 2.875 80 T HA 0.370 4.720 4.350 0.000 0.000 0.284 80 T C -1.357 173.336 174.700 -0.013 0.000 0.995 80 T CA -2.212 59.880 62.100 -0.013 0.000 1.060 80 T CB 0.974 69.834 68.868 -0.013 0.000 0.967 80 T HN 0.044 nan 8.240 nan 0.000 0.476 81 P HA 0.161 nan 4.420 nan 0.000 0.236 81 P C -0.245 177.048 177.300 -0.011 0.000 1.177 81 P CA 0.246 63.340 63.100 -0.011 0.000 0.773 81 P CB 0.280 31.973 31.700 -0.011 0.000 0.878 82 V N 0.823 120.729 119.914 -0.013 0.000 2.760 82 V HA 0.241 4.361 4.120 0.000 0.000 0.309 82 V C -0.271 175.815 176.094 -0.012 0.000 1.077 82 V CA -1.013 61.280 62.300 -0.012 0.000 0.910 82 V CB 2.058 33.873 31.823 -0.012 0.000 1.008 82 V HN -0.083 nan 8.190 nan 0.000 0.424 83 N N 4.201 122.894 118.700 -0.012 0.000 2.497 83 N HA 0.308 5.048 4.740 0.000 0.000 0.268 83 N C -0.823 174.681 175.510 -0.010 0.000 1.171 83 N CA -0.106 52.937 53.050 -0.011 0.000 0.948 83 N CB 1.068 39.548 38.487 -0.012 0.000 1.069 83 N HN 0.388 nan 8.380 nan 0.000 0.460 84 I N 3.735 124.299 120.570 -0.010 0.000 2.389 84 I HA 0.318 4.488 4.170 0.000 0.000 0.288 84 I C -0.019 176.094 176.117 -0.007 0.000 0.999 84 I CA -0.656 60.638 61.300 -0.010 0.000 1.129 84 I CB 1.383 39.375 38.000 -0.013 0.000 1.288 84 I HN 0.214 nan 8.210 nan 0.000 0.444 85 I N 5.752 126.318 120.570 -0.007 0.000 2.297 85 I HA 0.395 4.565 4.170 0.000 0.000 0.291 85 I C 0.893 177.005 176.117 -0.008 0.000 1.033 85 I CA -0.063 61.233 61.300 -0.006 0.000 1.253 85 I CB 0.714 38.711 38.000 -0.006 0.000 1.396 85 I HN 0.571 nan 8.210 nan 0.000 0.476 86 G N 5.693 114.489 108.800 -0.006 0.000 2.557 86 G HA2 0.404 4.364 3.960 0.000 0.000 0.302 86 G HA3 0.404 4.364 3.960 0.000 0.000 0.302 86 G C 0.849 175.744 174.900 -0.008 0.000 1.311 86 G CA -0.551 44.544 45.100 -0.008 0.000 1.030 86 G HN 0.562 nan 8.290 nan 0.000 0.509 87 R N 0.153 120.648 120.500 -0.008 0.000 2.152 87 R HA -0.133 4.207 4.340 0.000 0.000 0.232 87 R C 2.397 178.692 176.300 -0.008 0.000 1.117 87 R CA 1.391 57.485 56.100 -0.009 0.000 0.981 87 R CB -0.186 30.110 30.300 -0.007 0.000 0.870 87 R HN 0.716 nan 8.270 nan 0.000 0.451 88 N N 0.943 119.641 118.700 -0.002 0.000 2.205 88 N HA -0.195 4.545 4.740 0.000 0.000 0.186 88 N C 1.357 176.865 175.510 -0.003 0.000 1.015 88 N CA 1.462 54.512 53.050 0.001 0.000 0.862 88 N CB -0.080 38.413 38.487 0.010 0.000 0.986 88 N HN 0.164 nan 8.380 nan 0.000 0.429 89 L N 0.395 121.614 121.223 -0.007 0.000 2.357 89 L HA 0.299 4.639 4.340 0.000 0.000 0.211 89 L C 2.490 179.341 176.870 -0.033 0.000 1.075 89 L CA 0.284 55.116 54.840 -0.014 0.000 0.830 89 L CB -0.610 41.445 42.059 -0.007 0.000 0.996 89 L HN 0.050 nan 8.230 nan 0.000 0.467 90 L N -0.420 120.784 121.223 -0.031 0.000 2.079 90 L HA -0.226 4.114 4.340 0.000 0.000 0.210 90 L C 2.471 179.307 176.870 -0.056 0.000 1.081 90 L CA 1.865 56.679 54.840 -0.043 0.000 0.752 90 L CB -1.044 40.998 42.059 -0.029 0.000 0.896 90 L HN 0.436 nan 8.230 nan 0.000 0.433 91 T N -3.519 111.011 114.554 -0.041 0.000 2.833 91 T HA -0.226 4.124 4.350 0.000 0.000 0.269 91 T C 1.713 176.379 174.700 -0.056 0.000 1.054 91 T CA 0.978 63.054 62.100 -0.040 0.000 1.135 91 T CB -0.250 68.604 68.868 -0.023 0.000 0.869 91 T HN 0.404 nan 8.240 nan 0.000 0.466 92 Q N 0.799 120.563 119.800 -0.060 0.000 2.311 92 Q HA 0.183 4.523 4.340 0.000 0.000 0.203 92 Q C 2.177 178.093 176.000 -0.141 0.000 0.954 92 Q CA 0.963 56.728 55.803 -0.064 0.000 0.885 92 Q CB -0.326 28.392 28.738 -0.034 0.000 0.963 92 Q HN 0.853 nan 8.270 nan 0.000 0.471 93 I N -4.132 116.303 120.570 -0.226 0.000 3.875 93 I HA 0.394 4.564 4.170 0.000 0.000 0.329 93 I C 0.767 176.663 176.117 -0.369 0.000 1.295 93 I CA 0.269 61.255 61.300 -0.524 0.000 1.129 93 I CB 0.005 37.690 38.000 -0.525 0.000 1.008 93 I HN 0.082 nan 8.210 nan 0.000 0.413 94 G N 1.728 110.422 108.800 -0.175 0.000 2.249 94 G HA2 -0.331 3.629 3.960 0.000 0.000 0.273 94 G HA3 -0.331 3.629 3.960 0.000 0.000 0.273 94 G C 0.267 175.125 174.900 -0.070 0.000 1.036 94 G CA 0.218 45.263 45.100 -0.092 0.000 0.824 94 G HN 0.644 nan 8.290 nan 0.000 0.504 95 C N 1.908 121.163 119.300 -0.075 0.000 2.632 95 C HA 0.746 5.206 4.460 0.000 0.000 0.415 95 C C 1.214 176.189 174.990 -0.024 0.000 1.332 95 C CA 0.642 59.633 59.018 -0.045 0.000 1.874 95 C CB -0.583 27.129 27.740 -0.046 0.000 2.596 95 C HN 1.070 nan 8.230 nan 0.000 0.590 96 T N 4.891 119.438 114.554 -0.011 0.000 2.907 96 T HA 0.603 4.953 4.350 0.000 0.000 0.292 96 T C -0.763 173.945 174.700 0.012 0.000 1.043 96 T CA -0.805 61.293 62.100 -0.004 0.000 1.003 96 T CB 1.039 69.901 68.868 -0.011 0.000 1.084 96 T HN 0.610 nan 8.240 nan 0.000 0.483 97 L N 2.407 123.646 121.223 0.027 0.000 2.292 97 L HA 0.549 4.889 4.340 0.000 0.000 0.284 97 L C -0.384 176.522 176.870 0.060 0.000 1.065 97 L CA -0.714 54.168 54.840 0.070 0.000 0.806 97 L CB 0.781 42.909 42.059 0.114 0.000 1.175 97 L HN 0.728 nan 8.230 nan 0.000 0.431 98 N N 3.142 121.899 118.700 0.095 0.000 2.260 98 N HA 0.752 5.492 4.740 0.000 0.000 0.293 98 N C -1.140 174.468 175.510 0.162 0.000 1.058 98 N CA -0.529 52.530 53.050 0.014 0.000 0.824 98 N CB 2.046 40.532 38.487 -0.003 0.000 1.551 98 N HN 0.396 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.945 119.950 -0.008 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574