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 1d4i_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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.746 120.556 119.800 0.017 0.000 2.333 2 Q HA 0.641 4.983 4.340 0.003 0.000 0.268 2 Q C -1.107 174.903 176.000 0.017 0.000 1.007 2 Q CA -0.633 55.178 55.803 0.014 0.000 0.810 2 Q CB 1.068 29.819 28.738 0.021 0.000 1.264 2 Q HN 0.377 nan 8.270 nan 0.000 0.452 3 I N 3.917 124.490 120.570 0.004 0.000 2.339 3 I HA 0.264 4.436 4.170 0.003 0.000 0.290 3 I C 0.547 176.656 176.117 -0.013 0.000 0.994 3 I CA -0.645 60.658 61.300 0.004 0.000 1.191 3 I CB 1.709 39.705 38.000 -0.006 0.000 1.343 3 I HN 0.657 nan 8.210 nan 0.000 0.458 4 T N 3.751 118.308 114.554 0.005 0.000 2.849 4 T HA 0.443 4.795 4.350 0.003 0.000 0.284 4 T C 0.485 175.114 174.700 -0.119 0.000 1.004 4 T CA -0.627 61.434 62.100 -0.065 0.000 1.021 4 T CB 1.319 70.221 68.868 0.058 0.000 1.013 4 T HN 0.471 nan 8.240 nan 0.000 0.527 5 L N 0.015 121.053 121.223 -0.307 0.000 2.965 5 L HA 0.314 4.656 4.340 0.003 0.000 0.254 5 L C 1.113 177.858 176.870 -0.208 0.000 1.220 5 L CA -0.556 54.143 54.840 -0.236 0.000 1.023 5 L CB -0.294 41.616 42.059 -0.249 0.000 1.355 5 L HN 0.778 nan 8.230 nan 0.000 0.545 6 W N 0.168 121.462 121.300 -0.011 0.000 2.374 6 W HA -0.079 4.583 4.660 0.003 0.000 0.288 6 W C 1.303 177.815 176.519 -0.011 0.000 1.218 6 W CA 0.242 57.581 57.345 -0.011 0.000 1.245 6 W CB 0.178 29.633 29.460 -0.007 0.000 1.126 6 W HN 0.178 nan 8.180 nan 0.000 0.545 7 Q N -0.323 119.590 119.800 0.189 0.000 2.445 7 Q HA 0.356 4.698 4.340 0.003 0.000 0.281 7 Q C -0.254 175.774 176.000 0.047 0.000 1.101 7 Q CA -1.155 54.711 55.803 0.105 0.000 0.833 7 Q CB 0.891 29.687 28.738 0.097 0.000 1.416 7 Q HN 0.007 nan 8.270 nan 0.000 0.451 8 R N 2.096 122.613 120.500 0.029 0.000 2.522 8 R HA 0.100 4.442 4.340 0.003 0.000 0.284 8 R C -1.792 174.512 176.300 0.007 0.000 1.032 8 R CA -0.935 55.169 56.100 0.007 0.000 1.049 8 R CB -0.091 30.212 30.300 0.004 0.000 0.956 8 R HN 0.255 nan 8.270 nan 0.000 0.422 9 P HA 0.063 nan 4.420 nan 0.000 0.244 9 P C -0.711 176.586 177.300 -0.005 0.000 1.769 9 P CA 0.221 63.317 63.100 -0.007 0.000 1.102 9 P CB 0.127 31.815 31.700 -0.021 0.000 1.937 10 L N 3.166 124.390 121.223 0.002 0.000 2.312 10 L HA 0.530 4.872 4.340 0.003 0.000 0.281 10 L C 0.847 177.719 176.870 0.003 0.000 1.070 10 L CA -0.820 54.021 54.840 0.001 0.000 0.805 10 L CB 1.639 43.700 42.059 0.004 0.000 1.174 10 L HN 0.127 nan 8.230 nan 0.000 0.434 11 V N -0.863 119.052 119.914 0.001 0.000 3.130 11 V HA 0.581 4.703 4.120 0.003 0.000 0.310 11 V C -0.224 175.873 176.094 0.005 0.000 1.158 11 V CA -0.660 61.643 62.300 0.005 0.000 1.029 11 V CB 1.922 33.746 31.823 0.002 0.000 1.057 11 V HN 0.639 nan 8.190 nan 0.000 0.436 12 T N 4.222 118.782 114.554 0.010 0.000 2.817 12 T HA 0.697 5.049 4.350 0.003 0.000 0.293 12 T C -0.020 174.687 174.700 0.012 0.000 0.964 12 T CA 0.096 62.201 62.100 0.009 0.000 1.085 12 T CB 0.487 69.361 68.868 0.011 0.000 0.921 12 T HN 0.957 nan 8.240 nan 0.000 0.502 13 I N -0.218 120.356 120.570 0.006 0.000 2.846 13 I HA 0.764 4.936 4.170 0.003 0.000 0.307 13 I C -0.685 175.434 176.117 0.003 0.000 1.053 13 I CA -1.271 60.034 61.300 0.007 0.000 1.050 13 I CB 2.257 40.258 38.000 0.002 0.000 1.239 13 I HN 0.352 nan 8.210 nan 0.000 0.439 14 K N 5.253 125.655 120.400 0.004 0.000 2.413 14 K HA 0.675 4.997 4.320 0.003 0.000 0.257 14 K C -1.832 174.764 176.600 -0.007 0.000 0.946 14 K CA -0.663 55.623 56.287 -0.002 0.000 0.823 14 K CB 2.025 34.527 32.500 0.002 0.000 1.109 14 K HN 0.825 nan 8.250 nan 0.000 0.427 15 I N 2.751 123.311 120.570 -0.016 0.000 2.607 15 I HA 0.349 4.521 4.170 0.003 0.000 0.290 15 I C 0.311 176.408 176.117 -0.035 0.000 1.129 15 I CA 0.030 61.315 61.300 -0.026 0.000 1.042 15 I CB 1.735 39.714 38.000 -0.035 0.000 1.242 15 I HN 0.881 nan 8.210 nan 0.000 0.421 16 G N 4.676 113.455 108.800 -0.035 0.000 2.283 16 G HA2 -0.158 3.804 3.960 0.003 0.000 0.280 16 G HA3 -0.158 3.804 3.960 0.003 0.000 0.280 16 G C 1.012 175.895 174.900 -0.027 0.000 1.029 16 G CA 0.474 45.552 45.100 -0.037 0.000 0.840 16 G HN 2.100 nan 8.290 nan 0.000 0.505 17 G N -2.078 106.710 108.800 -0.019 0.000 2.153 17 G HA2 -0.217 3.745 3.960 0.003 0.000 0.252 17 G HA3 -0.217 3.745 3.960 0.003 0.000 0.252 17 G C 0.110 175.001 174.900 -0.015 0.000 0.994 17 G CA 1.116 46.207 45.100 -0.014 0.000 0.698 17 G HN 1.238 nan 8.290 nan 0.000 0.521 18 Q N -0.812 118.977 119.800 -0.019 0.000 2.365 18 Q HA 0.700 5.042 4.340 0.003 0.000 0.269 18 Q C -0.061 175.930 176.000 -0.015 0.000 1.061 18 Q CA -0.838 54.954 55.803 -0.018 0.000 0.816 18 Q CB 2.125 30.848 28.738 -0.025 0.000 1.325 18 Q HN 0.288 nan 8.270 nan 0.000 0.446 19 L N 2.444 123.660 121.223 -0.011 0.000 2.292 19 L HA 0.518 4.860 4.340 0.003 0.000 0.284 19 L C -0.228 176.636 176.870 -0.010 0.000 1.065 19 L CA -0.171 54.664 54.840 -0.008 0.000 0.806 19 L CB 0.762 42.818 42.059 -0.004 0.000 1.175 19 L HN 0.452 nan 8.230 nan 0.000 0.431 20 K N 2.173 122.568 120.400 -0.009 0.000 2.509 20 K HA 0.398 4.720 4.320 0.003 0.000 0.266 20 K C -1.288 175.309 176.600 -0.006 0.000 0.987 20 K CA -0.883 55.398 56.287 -0.010 0.000 0.868 20 K CB 2.847 35.338 32.500 -0.016 0.000 1.421 20 K HN 0.437 nan 8.250 nan 0.000 0.444 21 E N 0.913 121.109 120.200 -0.007 0.000 2.175 21 E HA 0.575 4.927 4.350 0.003 0.000 0.278 21 E C -1.573 175.023 176.600 -0.007 0.000 0.969 21 E CA -0.559 55.838 56.400 -0.004 0.000 0.796 21 E CB 1.416 31.114 29.700 -0.003 0.000 1.104 21 E HN 0.618 nan 8.360 nan 0.000 0.395 22 A N 3.805 126.621 122.820 -0.006 0.000 2.515 22 A HA 0.547 4.869 4.320 0.003 0.000 0.296 22 A C -1.778 175.801 177.584 -0.009 0.000 1.094 22 A CA -0.778 51.254 52.037 -0.008 0.000 0.718 22 A CB 1.343 20.338 19.000 -0.009 0.000 1.307 22 A HN 0.562 nan 8.150 nan 0.000 0.408 23 L N 1.148 122.364 121.223 -0.011 0.000 2.289 23 L HA 0.548 4.890 4.340 0.003 0.000 0.285 23 L C -0.747 176.113 176.870 -0.017 0.000 1.049 23 L CA -0.284 54.548 54.840 -0.013 0.000 0.804 23 L CB 0.857 42.907 42.059 -0.015 0.000 1.195 23 L HN 0.584 nan 8.230 nan 0.000 0.428 24 L N 5.040 126.252 121.223 -0.019 0.000 2.342 24 L HA 0.267 4.609 4.340 0.003 0.000 0.285 24 L C -0.445 176.409 176.870 -0.026 0.000 1.095 24 L CA -0.048 54.778 54.840 -0.024 0.000 0.843 24 L CB 0.258 42.300 42.059 -0.028 0.000 1.201 24 L HN 0.578 nan 8.230 nan 0.000 0.445 25 D N 2.074 122.460 120.400 -0.024 0.000 2.461 25 D HA 0.106 4.748 4.640 0.003 0.000 0.240 25 D C 1.205 177.490 176.300 -0.026 0.000 1.094 25 D CA -0.349 53.635 54.000 -0.027 0.000 0.868 25 D CB 1.545 42.330 40.800 -0.025 0.000 1.062 25 D HN 0.567 nan 8.370 nan 0.000 0.530 26 T N -0.199 114.338 114.554 -0.028 0.000 3.035 26 T HA 0.028 4.380 4.350 0.003 0.000 0.268 26 T C 1.673 176.359 174.700 -0.024 0.000 1.109 26 T CA 0.649 62.735 62.100 -0.024 0.000 1.119 26 T CB 0.119 68.972 68.868 -0.024 0.000 0.900 26 T HN 0.296 nan 8.240 nan 0.000 0.503 27 G N 0.679 109.461 108.800 -0.030 0.000 2.880 27 G HA2 0.484 4.446 3.960 0.003 0.000 0.209 27 G HA3 0.484 4.446 3.960 0.003 0.000 0.209 27 G C 0.498 175.380 174.900 -0.031 0.000 1.157 27 G CA 0.035 45.116 45.100 -0.032 0.000 0.779 27 G HN 0.801 nan 8.290 nan 0.000 0.539 28 A N 0.566 123.370 122.820 -0.027 0.000 2.260 28 A HA 0.512 4.834 4.320 0.003 0.000 0.308 28 A C 0.746 178.321 177.584 -0.016 0.000 1.254 28 A CA -0.457 51.565 52.037 -0.025 0.000 0.874 28 A CB 0.740 19.726 19.000 -0.023 0.000 1.153 28 A HN 0.057 nan 8.150 nan 0.000 0.527 29 D N 1.048 121.440 120.400 -0.013 0.000 2.117 29 D HA -0.053 4.589 4.640 0.003 0.000 0.198 29 D C 0.179 176.481 176.300 0.003 0.000 0.982 29 D CA 1.538 55.536 54.000 -0.003 0.000 0.828 29 D CB 0.303 41.103 40.800 0.001 0.000 0.967 29 D HN 0.622 nan 8.370 nan 0.000 0.464 30 D N -0.799 119.604 120.400 0.004 0.000 2.553 30 D HA 0.286 4.928 4.640 0.003 0.000 0.249 30 D C -0.463 175.842 176.300 0.009 0.000 1.062 30 D CA -0.314 53.694 54.000 0.013 0.000 1.085 30 D CB 1.768 42.582 40.800 0.024 0.000 1.350 30 D HN -0.245 nan 8.370 nan 0.000 0.575 31 T N 0.468 115.032 114.554 0.016 0.000 2.771 31 T HA 0.442 4.794 4.350 0.003 0.000 0.281 31 T C -0.595 174.115 174.700 0.017 0.000 0.982 31 T CA -0.488 61.619 62.100 0.012 0.000 0.978 31 T CB 1.254 70.130 68.868 0.014 0.000 0.930 31 T HN 0.091 nan 8.240 nan 0.000 0.447 32 V N 6.044 125.962 119.914 0.007 0.000 2.577 32 V HA 0.663 4.785 4.120 0.003 0.000 0.303 32 V C -1.345 174.747 176.094 -0.003 0.000 1.042 32 V CA -0.783 61.522 62.300 0.008 0.000 0.872 32 V CB 1.258 33.084 31.823 0.006 0.000 0.998 32 V HN 0.775 nan 8.190 nan 0.000 0.423 33 L N 5.389 126.607 121.223 -0.007 0.000 2.319 33 L HA 0.630 4.972 4.340 0.003 0.000 0.267 33 L C 0.354 177.209 176.870 -0.024 0.000 1.011 33 L CA -0.861 53.967 54.840 -0.020 0.000 0.818 33 L CB 1.982 44.022 42.059 -0.031 0.000 1.316 33 L HN 0.795 nan 8.230 nan 0.000 0.432 34 E N 0.875 121.058 120.200 -0.027 0.000 2.422 34 E HA 0.032 4.384 4.350 0.003 0.000 0.260 34 E C -0.707 175.869 176.600 -0.040 0.000 1.108 34 E CA -0.742 55.641 56.400 -0.029 0.000 0.943 34 E CB 0.530 30.215 29.700 -0.025 0.000 0.961 34 E HN 0.320 nan 8.360 nan 0.000 0.443 35 E N 1.603 121.779 120.200 -0.041 0.000 2.765 35 E HA -0.070 4.282 4.350 0.003 0.000 0.256 35 E C 0.097 176.662 176.600 -0.059 0.000 0.935 35 E CA 1.013 57.381 56.400 -0.053 0.000 0.954 35 E CB -0.002 29.670 29.700 -0.047 0.000 0.908 35 E HN 0.545 nan 8.360 nan 0.000 0.500 36 M N -0.518 119.034 119.600 -0.079 0.000 2.895 36 M HA 0.325 4.807 4.480 0.003 0.000 0.271 36 M C -0.826 175.403 176.300 -0.119 0.000 1.174 36 M CA -0.881 54.366 55.300 -0.088 0.000 0.816 36 M CB 1.849 34.393 32.600 -0.093 0.000 1.647 36 M HN 0.103 nan 8.290 nan 0.000 0.506 37 S N 1.138 116.774 115.700 -0.107 0.000 2.480 37 S HA 0.821 5.293 4.470 0.003 0.000 0.286 37 S C -1.079 173.409 174.600 -0.187 0.000 1.180 37 S CA -0.594 57.540 58.200 -0.110 0.000 1.075 37 S CB 0.406 63.577 63.200 -0.047 0.000 0.996 37 S HN 0.602 nan 8.310 nan 0.000 0.487 38 L N 4.851 125.894 121.223 -0.300 0.000 2.388 38 L HA 0.559 4.901 4.340 0.003 0.000 0.264 38 L C -2.291 174.500 176.870 -0.132 0.000 0.998 38 L CA -2.279 52.321 54.840 -0.399 0.000 0.817 38 L CB 2.332 43.808 42.059 -0.972 0.000 1.338 38 L HN 0.504 nan 8.230 nan 0.000 0.414 39 P HA 0.466 nan 4.420 nan 0.000 0.274 39 P C -0.156 177.289 177.300 0.241 0.000 1.237 39 P CA 0.156 63.320 63.100 0.106 0.000 0.793 39 P CB 0.891 32.625 31.700 0.057 0.000 0.977 40 G N 0.379 109.314 108.800 0.226 0.000 2.757 40 G HA2 -0.132 3.830 3.960 0.003 0.000 0.638 40 G HA3 -0.132 3.830 3.960 0.003 0.000 0.638 40 G C -0.874 174.178 174.900 0.253 0.000 1.344 40 G CA -0.933 44.300 45.100 0.221 0.000 0.855 40 G HN 0.592 nan 8.290 nan 0.000 0.537 41 R N -0.276 120.286 120.500 0.104 0.000 2.577 41 R HA 0.721 5.063 4.340 0.003 0.000 0.269 41 R C 0.579 176.811 176.300 -0.113 0.000 1.084 41 R CA 0.273 56.344 56.100 -0.049 0.000 1.163 41 R CB 0.626 30.845 30.300 -0.136 0.000 1.100 41 R HN 0.764 nan 8.270 nan 0.000 0.547 42 W N -0.427 120.679 121.300 -0.323 0.000 3.029 42 W HA 0.591 5.253 4.660 0.003 0.000 0.339 42 W C -1.380 174.981 176.519 -0.264 0.000 1.198 42 W CA -1.041 55.997 57.345 -0.510 0.000 1.148 42 W CB 0.797 29.663 29.460 -0.989 0.000 1.451 42 W HN 0.318 nan 8.180 nan 0.000 0.564 43 K N 2.187 122.622 120.400 0.058 0.000 2.318 43 K HA 0.478 4.800 4.320 0.003 0.000 0.249 43 K C -2.506 174.247 176.600 0.255 0.000 0.942 43 K CA -1.742 54.557 56.287 0.020 0.000 0.808 43 K CB 2.747 35.236 32.500 -0.017 0.000 1.189 43 K HN 0.048 nan 8.250 nan 0.000 0.428 44 P HA 0.172 nan 4.420 nan 0.000 0.278 44 P C -1.258 176.122 177.300 0.134 0.000 1.238 44 P CA -0.321 62.934 63.100 0.259 0.000 0.794 44 P CB 1.146 32.990 31.700 0.239 0.000 0.955 45 K N 1.671 122.140 120.400 0.115 0.000 2.551 45 K HA 0.583 4.905 4.320 0.003 0.000 0.269 45 K C -1.583 175.076 176.600 0.097 0.000 0.949 45 K CA -0.929 55.413 56.287 0.091 0.000 0.849 45 K CB 1.842 34.395 32.500 0.087 0.000 1.411 45 K HN 0.286 nan 8.250 nan 0.000 0.432 46 M N 4.722 124.389 119.600 0.112 0.000 2.243 46 M HA 0.493 4.975 4.480 0.003 0.000 0.324 46 M C -1.128 175.338 176.300 0.277 0.000 1.031 46 M CA -0.759 54.645 55.300 0.174 0.000 0.949 46 M CB 1.235 33.901 32.600 0.110 0.000 1.615 46 M HN 0.505 nan 8.290 nan 0.000 0.430 47 I N 1.168 121.896 120.570 0.264 0.000 2.569 47 I HA 0.997 5.169 4.170 0.003 0.000 0.296 47 I C -0.196 175.873 176.117 -0.080 0.000 1.028 47 I CA -0.845 60.542 61.300 0.145 0.000 1.082 47 I CB 2.061 40.086 38.000 0.042 0.000 1.264 47 I HN 0.697 nan 8.210 nan 0.000 0.429 48 G N 2.738 111.212 108.800 -0.544 0.000 2.452 48 G HA2 0.749 4.711 3.960 0.003 0.000 0.324 48 G HA3 0.749 4.711 3.960 0.003 0.000 0.324 48 G C -0.576 173.977 174.900 -0.577 0.000 1.214 48 G CA -0.533 43.814 45.100 -1.255 0.000 0.947 48 G HN 1.081 nan 8.290 nan 0.000 0.478 49 G N 0.170 108.713 108.800 -0.429 0.000 3.085 49 G HA2 0.483 4.445 3.960 0.003 0.000 0.264 49 G HA3 0.483 4.445 3.960 0.003 0.000 0.264 49 G C -0.732 174.058 174.900 -0.183 0.000 1.206 49 G CA -0.803 44.157 45.100 -0.233 0.000 0.809 49 G HN 0.546 nan 8.290 nan 0.000 0.592 50 I N 1.766 122.269 120.570 -0.113 0.000 2.556 50 I HA 0.364 4.536 4.170 0.003 0.000 0.284 50 I C 1.579 177.656 176.117 -0.066 0.000 1.114 50 I CA 1.790 63.044 61.300 -0.077 0.000 1.418 50 I CB 0.115 38.083 38.000 -0.054 0.000 1.394 50 I HN 1.257 nan 8.210 nan 0.000 0.552 51 G N 4.192 112.963 108.800 -0.047 0.000 2.232 51 G HA2 -0.036 3.926 3.960 0.003 0.000 0.226 51 G HA3 -0.036 3.926 3.960 0.003 0.000 0.226 51 G C 0.535 175.430 174.900 -0.008 0.000 0.996 51 G CA 0.044 45.130 45.100 -0.024 0.000 0.626 51 G HN 1.551 nan 8.290 nan 0.000 0.509 52 G N -1.284 107.488 108.800 -0.046 0.000 2.298 52 G HA2 0.440 4.402 3.960 0.003 0.000 0.309 52 G HA3 0.440 4.402 3.960 0.003 0.000 0.309 52 G C -0.683 174.168 174.900 -0.080 0.000 1.279 52 G CA -0.156 44.958 45.100 0.023 0.000 1.042 52 G HN 1.051 nan 8.290 nan 0.000 0.480 53 F N 0.698 120.649 119.950 0.003 0.000 2.470 53 F HA 0.828 5.355 4.527 -0.000 0.000 0.329 53 F C 1.026 176.829 175.800 0.003 0.000 1.072 53 F CA -0.482 57.520 58.000 0.004 0.000 0.989 53 F CB 1.776 40.780 39.000 0.006 0.000 1.193 53 F HN 0.626 nan 8.300 nan 0.000 0.481 54 I N -0.799 119.884 120.570 0.188 0.000 2.828 54 I HA 0.550 4.722 4.170 0.003 0.000 0.302 54 I C -1.115 175.069 176.117 0.111 0.000 1.101 54 I CA -1.165 60.200 61.300 0.109 0.000 1.031 54 I CB 2.224 40.254 38.000 0.049 0.000 1.231 54 I HN 0.464 nan 8.210 nan 0.000 0.427 55 K N 4.376 124.821 120.400 0.074 0.000 2.201 55 K HA 0.674 4.996 4.320 0.003 0.000 0.278 55 K C -0.824 175.797 176.600 0.034 0.000 1.027 55 K CA -0.550 55.774 56.287 0.062 0.000 0.909 55 K CB 1.491 34.020 32.500 0.049 0.000 1.062 55 K HN 0.697 nan 8.250 nan 0.000 0.465 56 V N 0.781 120.718 119.914 0.040 0.000 3.141 56 V HA 0.634 4.756 4.120 0.003 0.000 0.312 56 V C -1.005 175.091 176.094 0.003 0.000 1.157 56 V CA -1.260 61.047 62.300 0.011 0.000 1.041 56 V CB 1.804 33.647 31.823 0.033 0.000 1.071 56 V HN 0.775 nan 8.190 nan 0.000 0.441 57 R N 1.536 122.004 120.500 -0.052 0.000 2.338 57 R HA 0.475 4.817 4.340 0.003 0.000 0.317 57 R C -0.727 175.603 176.300 0.049 0.000 0.968 57 R CA -0.449 55.592 56.100 -0.099 0.000 0.849 57 R CB 1.863 31.839 30.300 -0.541 0.000 1.128 57 R HN 0.895 nan 8.270 nan 0.000 0.448 58 Q N 3.417 123.267 119.800 0.084 0.000 2.303 58 Q HA 0.209 4.551 4.340 0.003 0.000 0.257 58 Q C -1.442 174.566 176.000 0.014 0.000 0.941 58 Q CA -0.395 55.465 55.803 0.094 0.000 0.931 58 Q CB 0.730 29.521 28.738 0.087 0.000 1.215 58 Q HN 0.498 nan 8.270 nan 0.000 0.437 59 Y N 2.277 122.648 120.300 0.118 0.000 2.352 59 Y HA 0.337 4.889 4.550 0.003 0.000 0.339 59 Y C -0.161 175.784 175.900 0.075 0.000 0.992 59 Y CA -0.744 57.425 58.100 0.115 0.000 1.100 59 Y CB 1.613 40.127 38.460 0.089 0.000 1.192 59 Y HN 0.587 nan 8.280 nan 0.000 0.458 60 D N 2.258 122.776 120.400 0.197 0.000 2.326 60 D HA 0.178 4.820 4.640 0.003 0.000 0.248 60 D C -0.367 176.001 176.300 0.113 0.000 1.001 60 D CA -0.292 53.783 54.000 0.125 0.000 0.961 60 D CB 1.285 42.132 40.800 0.078 0.000 1.183 60 D HN 0.470 nan 8.370 nan 0.000 0.502 61 Q N 0.024 119.871 119.800 0.079 0.000 2.451 61 Q HA -0.163 4.179 4.340 0.003 0.000 0.305 61 Q C -0.496 175.541 176.000 0.062 0.000 1.345 61 Q CA 0.646 56.486 55.803 0.062 0.000 0.854 61 Q CB -1.311 27.460 28.738 0.055 0.000 1.162 61 Q HN 0.417 nan 8.270 nan 0.000 0.440 62 I N 0.938 121.546 120.570 0.063 0.000 2.396 62 I HA 0.256 4.428 4.170 0.003 0.000 0.292 62 I C 0.726 176.859 176.117 0.027 0.000 0.999 62 I CA -1.079 60.247 61.300 0.043 0.000 1.310 62 I CB 1.063 39.084 38.000 0.036 0.000 1.404 62 I HN 0.188 nan 8.210 nan 0.000 0.496 63 L N 8.288 129.521 121.223 0.017 0.000 2.292 63 L HA 0.551 4.893 4.340 0.003 0.000 0.284 63 L C -0.553 176.322 176.870 0.008 0.000 1.065 63 L CA 0.343 55.191 54.840 0.014 0.000 0.806 63 L CB 0.437 42.503 42.059 0.012 0.000 1.175 63 L HN 0.377 nan 8.230 nan 0.000 0.431 64 I N 4.081 124.659 120.570 0.013 0.000 2.686 64 I HA 0.382 4.554 4.170 0.003 0.000 0.295 64 I C -0.805 175.325 176.117 0.021 0.000 1.114 64 I CA -0.688 60.618 61.300 0.011 0.000 1.038 64 I CB 2.333 40.338 38.000 0.009 0.000 1.238 64 I HN 0.601 nan 8.210 nan 0.000 0.420 65 E N 6.425 126.638 120.200 0.021 0.000 2.129 65 E HA 0.529 4.881 4.350 0.003 0.000 0.268 65 E C -1.407 175.218 176.600 0.043 0.000 0.900 65 E CA -0.527 55.894 56.400 0.036 0.000 0.755 65 E CB 1.282 30.997 29.700 0.024 0.000 1.117 65 E HN 0.449 nan 8.360 nan 0.000 0.410 66 I N 4.712 125.323 120.570 0.068 0.000 2.354 66 I HA 0.178 4.350 4.170 0.003 0.000 0.286 66 I C -0.039 176.147 176.117 0.114 0.000 1.007 66 I CA -0.845 60.489 61.300 0.058 0.000 1.167 66 I CB 1.155 39.167 38.000 0.021 0.000 1.320 66 I HN 0.751 nan 8.210 nan 0.000 0.458 67 C N 5.157 124.514 119.300 0.095 0.000 4.268 67 C HA -0.166 4.296 4.460 0.003 0.000 0.299 67 C C 1.611 176.734 174.990 0.222 0.000 1.429 67 C CA 0.638 59.736 59.018 0.133 0.000 2.018 67 C CB -2.567 25.240 27.740 0.113 0.000 1.277 67 C HN 1.302 nan 8.230 nan 0.000 0.767 68 G N -1.444 107.431 108.800 0.126 0.000 2.199 68 G HA2 -0.234 3.728 3.960 0.003 0.000 0.254 68 G HA3 -0.234 3.728 3.960 0.003 0.000 0.254 68 G C -0.340 174.530 174.900 -0.050 0.000 0.982 68 G CA 0.603 45.718 45.100 0.024 0.000 0.632 68 G HN 0.879 nan 8.290 nan 0.000 0.529 69 H N 1.039 120.110 119.070 0.002 0.000 2.552 69 H HA 0.584 5.142 4.556 0.004 0.000 0.311 69 H C 0.417 175.746 175.328 0.002 0.000 1.071 69 H CA -0.284 55.766 56.048 0.002 0.000 1.307 69 H CB 0.970 30.734 29.762 0.003 0.000 1.416 69 H HN 0.228 nan 8.280 nan 0.000 0.464 70 K N 2.049 122.500 120.400 0.085 0.000 2.249 70 K HA 0.664 4.986 4.320 0.003 0.000 0.280 70 K C -0.463 176.173 176.600 0.060 0.000 1.033 70 K CA -0.480 55.839 56.287 0.054 0.000 0.946 70 K CB 1.098 33.613 32.500 0.026 0.000 1.005 70 K HN 0.683 nan 8.250 nan 0.000 0.469 71 A N 3.477 126.325 122.820 0.045 0.000 2.515 71 A HA 0.679 5.001 4.320 0.003 0.000 0.298 71 A C -1.112 176.489 177.584 0.029 0.000 1.059 71 A CA -0.794 51.265 52.037 0.038 0.000 0.698 71 A CB 1.027 20.048 19.000 0.035 0.000 1.289 71 A HN 0.661 nan 8.150 nan 0.000 0.404 72 I N 0.905 121.491 120.570 0.027 0.000 2.545 72 I HA 0.753 4.925 4.170 0.003 0.000 0.292 72 I C 0.532 176.667 176.117 0.029 0.000 1.040 72 I CA -0.288 61.029 61.300 0.028 0.000 1.068 72 I CB 2.471 40.487 38.000 0.027 0.000 1.251 72 I HN 1.025 nan 8.210 nan 0.000 0.424 73 G N 2.771 111.592 108.800 0.035 0.000 2.342 73 G HA2 0.277 4.239 3.960 0.003 0.000 0.297 73 G HA3 0.277 4.239 3.960 0.003 0.000 0.297 73 G C -1.342 173.589 174.900 0.052 0.000 1.313 73 G CA -0.586 44.537 45.100 0.038 0.000 0.830 73 G HN 0.364 nan 8.290 nan 0.000 0.506 74 T N 0.169 114.756 114.554 0.056 0.000 2.884 74 T HA 0.507 4.859 4.350 0.003 0.000 0.298 74 T C -0.137 174.610 174.700 0.077 0.000 0.998 74 T CA 0.063 62.209 62.100 0.077 0.000 1.124 74 T CB 1.273 70.183 68.868 0.069 0.000 0.931 74 T HN 0.603 nan 8.240 nan 0.000 0.531 75 V N 4.928 124.908 119.914 0.110 0.000 2.531 75 V HA 0.436 4.558 4.120 0.003 0.000 0.301 75 V C -0.230 175.950 176.094 0.143 0.000 1.034 75 V CA -0.876 61.478 62.300 0.092 0.000 0.865 75 V CB 1.653 33.507 31.823 0.052 0.000 0.995 75 V HN 0.702 nan 8.190 nan 0.000 0.424 76 L N 4.853 126.136 121.223 0.100 0.000 2.325 76 L HA 0.738 5.080 4.340 0.003 0.000 0.279 76 L C -0.657 176.261 176.870 0.080 0.000 1.054 76 L CA -0.831 54.075 54.840 0.110 0.000 0.804 76 L CB 1.837 43.938 42.059 0.070 0.000 1.200 76 L HN 0.323 nan 8.230 nan 0.000 0.436 77 V N 1.429 121.396 119.914 0.089 0.000 2.531 77 V HA 0.928 5.050 4.120 0.003 0.000 0.301 77 V C 0.244 176.332 176.094 -0.010 0.000 1.034 77 V CA -0.244 62.072 62.300 0.027 0.000 0.865 77 V CB 1.462 33.299 31.823 0.024 0.000 0.995 77 V HN 1.011 nan 8.190 nan 0.000 0.424 78 G N 4.652 113.439 108.800 -0.021 0.000 2.428 78 G HA2 0.466 4.428 3.960 0.003 0.000 0.304 78 G HA3 0.466 4.428 3.960 0.003 0.000 0.304 78 G C -3.034 171.853 174.900 -0.022 0.000 1.303 78 G CA -0.511 44.573 45.100 -0.028 0.000 0.825 78 G HN 0.391 nan 8.290 nan 0.000 0.484 79 P HA 0.140 nan 4.420 nan 0.000 0.249 79 P C 0.334 177.628 177.300 -0.010 0.000 1.686 79 P CA 0.413 63.505 63.100 -0.013 0.000 0.873 79 P CB -0.375 31.320 31.700 -0.008 0.000 1.828 80 T N 1.203 115.750 114.554 -0.012 0.000 2.897 80 T HA 0.259 4.611 4.350 0.003 0.000 0.294 80 T C -1.304 173.388 174.700 -0.014 0.000 1.004 80 T CA -1.614 60.478 62.100 -0.013 0.000 1.106 80 T CB 0.618 69.478 68.868 -0.014 0.000 0.949 80 T HN -0.015 nan 8.240 nan 0.000 0.520 81 P HA 0.107 nan 4.420 nan 0.000 0.220 81 P C -0.115 177.178 177.300 -0.013 0.000 1.148 81 P CA 0.361 63.453 63.100 -0.013 0.000 0.803 81 P CB 0.238 31.930 31.700 -0.013 0.000 0.782 82 V N -1.057 118.848 119.914 -0.015 0.000 3.087 82 V HA 0.352 4.474 4.120 0.003 0.000 0.306 82 V C -1.462 174.624 176.094 -0.015 0.000 1.187 82 V CA -1.169 61.123 62.300 -0.014 0.000 0.999 82 V CB 2.244 34.059 31.823 -0.013 0.000 1.049 82 V HN -0.238 nan 8.190 nan 0.000 0.431 83 N N 4.265 122.957 118.700 -0.014 0.000 2.497 83 N HA 0.433 5.175 4.740 0.003 0.000 0.268 83 N C -0.750 174.752 175.510 -0.014 0.000 1.171 83 N CA 0.329 53.371 53.050 -0.014 0.000 0.948 83 N CB 0.941 39.419 38.487 -0.015 0.000 1.069 83 N HN 0.578 nan 8.380 nan 0.000 0.460 84 I N 3.052 123.615 120.570 -0.013 0.000 2.436 84 I HA 0.286 4.458 4.170 0.003 0.000 0.289 84 I C -0.293 175.818 176.117 -0.010 0.000 1.010 84 I CA -0.736 60.556 61.300 -0.013 0.000 1.098 84 I CB 1.719 39.710 38.000 -0.015 0.000 1.266 84 I HN 0.155 nan 8.210 nan 0.000 0.434 85 I N 5.607 126.170 120.570 -0.012 0.000 2.306 85 I HA 0.348 4.520 4.170 0.003 0.000 0.288 85 I C 0.859 176.969 176.117 -0.011 0.000 1.036 85 I CA 0.053 61.347 61.300 -0.010 0.000 1.221 85 I CB 0.570 38.562 38.000 -0.012 0.000 1.385 85 I HN 0.618 nan 8.210 nan 0.000 0.472 86 G N 5.751 114.547 108.800 -0.007 0.000 2.537 86 G HA2 0.357 4.319 3.960 0.003 0.000 0.297 86 G HA3 0.357 4.319 3.960 0.003 0.000 0.297 86 G C 0.939 175.836 174.900 -0.006 0.000 1.310 86 G CA -0.503 44.592 45.100 -0.008 0.000 1.027 86 G HN 0.559 nan 8.290 nan 0.000 0.505 87 R N 0.161 120.657 120.500 -0.006 0.000 2.127 87 R HA -0.148 4.194 4.340 0.003 0.000 0.238 87 R C 2.392 178.693 176.300 0.001 0.000 1.134 87 R CA 1.524 57.622 56.100 -0.004 0.000 0.975 87 R CB -0.220 30.079 30.300 -0.003 0.000 0.865 87 R HN 0.715 nan 8.270 nan 0.000 0.447 88 N N 1.132 119.835 118.700 0.006 0.000 2.272 88 N HA -0.192 4.550 4.740 0.003 0.000 0.185 88 N C 1.494 177.010 175.510 0.010 0.000 1.014 88 N CA 1.433 54.490 53.050 0.011 0.000 0.870 88 N CB -0.176 38.322 38.487 0.018 0.000 0.975 88 N HN 0.313 nan 8.380 nan 0.000 0.433 89 L N -0.318 120.909 121.223 0.006 0.000 2.537 89 L HA 0.238 4.580 4.340 0.003 0.000 0.224 89 L C 2.355 179.223 176.870 -0.005 0.000 1.065 89 L CA -0.037 54.806 54.840 0.005 0.000 0.860 89 L CB -0.048 42.015 42.059 0.007 0.000 1.086 89 L HN -0.021 nan 8.230 nan 0.000 0.482 90 L N 0.216 121.432 121.223 -0.011 0.000 2.083 90 L HA -0.184 4.158 4.340 0.003 0.000 0.209 90 L C 2.793 179.650 176.870 -0.021 0.000 1.083 90 L CA 1.931 56.757 54.840 -0.023 0.000 0.752 90 L CB -0.939 41.107 42.059 -0.023 0.000 0.899 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 T N -3.641 110.907 114.554 -0.010 0.000 2.788 91 T HA -0.195 4.157 4.350 0.003 0.000 0.268 91 T C 1.812 176.511 174.700 -0.002 0.000 1.044 91 T CA 0.750 62.846 62.100 -0.005 0.000 1.139 91 T CB -0.223 68.646 68.868 0.001 0.000 0.867 91 T HN 0.245 nan 8.240 nan 0.000 0.454 92 Q N 1.366 121.168 119.800 0.003 0.000 2.291 92 Q HA 0.103 4.445 4.340 0.003 0.000 0.205 92 Q C 2.379 178.389 176.000 0.017 0.000 0.970 92 Q CA 1.051 56.862 55.803 0.013 0.000 0.876 92 Q CB -0.470 28.279 28.738 0.019 0.000 0.935 92 Q HN 0.904 nan 8.270 nan 0.000 0.455 93 I N -4.314 116.250 120.570 -0.009 0.000 3.883 93 I HA 0.381 4.553 4.170 0.003 0.000 0.326 93 I C 0.795 176.875 176.117 -0.061 0.000 1.283 93 I CA 0.490 61.768 61.300 -0.037 0.000 1.161 93 I CB -0.046 37.872 38.000 -0.138 0.000 1.012 93 I HN 0.096 nan 8.210 nan 0.000 0.421 94 G N 1.651 110.434 108.800 -0.029 0.000 2.198 94 G HA2 -0.304 3.658 3.960 0.003 0.000 0.257 94 G HA3 -0.304 3.658 3.960 0.003 0.000 0.257 94 G C 0.198 175.074 174.900 -0.040 0.000 1.042 94 G CA 0.099 45.186 45.100 -0.023 0.000 0.791 94 G HN 0.605 nan 8.290 nan 0.000 0.502 95 C N 1.960 121.229 119.300 -0.052 0.000 2.585 95 C HA 0.800 5.262 4.460 0.003 0.000 0.406 95 C C 1.176 176.150 174.990 -0.026 0.000 1.312 95 C CA 0.796 59.783 59.018 -0.050 0.000 1.924 95 C CB -0.421 27.284 27.740 -0.058 0.000 2.578 95 C HN 1.114 nan 8.230 nan 0.000 0.580 96 T N 4.615 119.158 114.554 -0.019 0.000 2.901 96 T HA 0.606 4.958 4.350 0.003 0.000 0.293 96 T C -0.883 173.823 174.700 0.009 0.000 1.084 96 T CA -0.820 61.278 62.100 -0.003 0.000 1.008 96 T CB 1.022 69.888 68.868 -0.004 0.000 1.170 96 T HN 0.610 nan 8.240 nan 0.000 0.509 97 L N 1.878 123.121 121.223 0.034 0.000 2.295 97 L HA 0.586 4.928 4.340 0.003 0.000 0.285 97 L C -0.577 176.360 176.870 0.113 0.000 1.035 97 L CA -0.816 54.068 54.840 0.074 0.000 0.806 97 L CB 1.198 43.316 42.059 0.099 0.000 1.214 97 L HN 0.746 nan 8.230 nan 0.000 0.426 98 N N 3.281 122.062 118.700 0.136 0.000 2.249 98 N HA 0.770 5.512 4.740 0.003 0.000 0.296 98 N C -1.171 174.482 175.510 0.238 0.000 1.051 98 N CA -0.473 52.639 53.050 0.103 0.000 0.815 98 N CB 2.170 40.671 38.487 0.023 0.000 1.487 98 N HN 0.409 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574