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 3lzv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADN TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRDLL 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.718 31.700 0.031 0.000 0.726 2 Q N 0.810 120.622 119.800 0.019 0.000 2.293 2 Q HA 0.698 5.043 4.340 0.008 0.000 0.261 2 Q C -1.159 174.858 176.000 0.029 0.000 0.960 2 Q CA -0.684 55.132 55.803 0.020 0.000 0.882 2 Q CB 1.069 29.824 28.738 0.029 0.000 1.275 2 Q HN 0.413 nan 8.270 nan 0.000 0.445 3 I N 3.878 124.461 120.570 0.020 0.000 2.418 3 I HA 0.275 4.450 4.170 0.008 0.000 0.287 3 I C 0.274 176.403 176.117 0.021 0.000 1.008 3 I CA -0.760 60.555 61.300 0.024 0.000 1.104 3 I CB 2.009 40.013 38.000 0.006 0.000 1.264 3 I HN 0.741 nan 8.210 nan 0.000 0.438 4 T N 3.523 118.111 114.554 0.057 0.000 2.788 4 T HA 0.499 4.854 4.350 0.008 0.000 0.280 4 T C 0.444 175.121 174.700 -0.038 0.000 0.984 4 T CA -0.572 61.550 62.100 0.036 0.000 0.972 4 T CB 1.291 70.314 68.868 0.259 0.000 1.039 4 T HN 0.481 nan 8.240 nan 0.000 0.530 5 L N -0.474 120.609 121.223 -0.233 0.000 3.066 5 L HA 0.281 4.626 4.340 0.008 0.000 0.265 5 L C 1.499 178.216 176.870 -0.256 0.000 1.232 5 L CA -0.573 54.125 54.840 -0.236 0.000 1.031 5 L CB -0.011 41.882 42.059 -0.275 0.000 1.379 5 L HN 0.696 nan 8.230 nan 0.000 0.563 6 W N 2.004 123.299 121.300 -0.008 0.000 2.425 6 W HA -0.025 4.630 4.660 -0.007 0.000 0.277 6 W C 1.235 177.749 176.519 -0.009 0.000 1.231 6 W CA 0.725 58.065 57.345 -0.009 0.000 1.248 6 W CB -0.097 29.359 29.460 -0.006 0.000 1.117 6 W HN 0.132 nan 8.180 nan 0.000 0.568 7 K N 0.657 121.153 120.400 0.160 0.000 2.295 7 K HA 0.546 4.871 4.320 0.008 0.000 0.239 7 K C -0.190 176.430 176.600 0.032 0.000 0.991 7 K CA -1.018 55.321 56.287 0.087 0.000 0.845 7 K CB 0.607 33.159 32.500 0.086 0.000 1.197 7 K HN -0.104 nan 8.250 nan 0.000 0.441 8 R N 2.141 122.652 120.500 0.018 0.000 2.537 8 R HA 0.060 4.405 4.340 0.008 0.000 0.281 8 R C -1.730 174.571 176.300 0.002 0.000 0.988 8 R CA -0.784 55.316 56.100 -0.000 0.000 1.077 8 R CB 0.500 30.800 30.300 -0.001 0.000 0.932 8 R HN 0.518 nan 8.270 nan 0.000 0.409 9 P HA 0.008 nan 4.420 nan 0.000 0.235 9 P C -0.869 176.428 177.300 -0.006 0.000 1.765 9 P CA 0.286 63.382 63.100 -0.008 0.000 1.034 9 P CB 0.006 31.694 31.700 -0.020 0.000 1.984 10 L N 2.328 123.551 121.223 0.000 0.000 2.290 10 L HA 0.381 4.726 4.340 0.008 0.000 0.284 10 L C 0.889 177.762 176.870 0.004 0.000 1.078 10 L CA -0.765 54.075 54.840 0.000 0.000 0.815 10 L CB 1.371 43.431 42.059 0.002 0.000 1.162 10 L HN 0.070 nan 8.230 nan 0.000 0.435 11 V N -0.466 119.450 119.914 0.002 0.000 3.074 11 V HA 0.610 4.735 4.120 0.008 0.000 0.314 11 V C 0.028 176.125 176.094 0.006 0.000 1.117 11 V CA -0.676 61.628 62.300 0.007 0.000 1.014 11 V CB 1.860 33.689 31.823 0.009 0.000 1.057 11 V HN 0.610 nan 8.190 nan 0.000 0.438 12 T N 4.206 118.765 114.554 0.009 0.000 2.780 12 T HA 0.645 5.000 4.350 0.008 0.000 0.294 12 T C 0.005 174.710 174.700 0.009 0.000 0.949 12 T CA 0.120 62.224 62.100 0.006 0.000 1.074 12 T CB 0.355 69.227 68.868 0.007 0.000 0.910 12 T HN 0.897 nan 8.240 nan 0.000 0.501 13 I N 0.421 120.993 120.570 0.003 0.000 2.693 13 I HA 0.753 4.928 4.170 0.008 0.000 0.303 13 I C -0.245 175.871 176.117 -0.002 0.000 1.025 13 I CA -1.388 59.914 61.300 0.003 0.000 1.086 13 I CB 1.912 39.912 38.000 -0.001 0.000 1.268 13 I HN 0.364 nan 8.210 nan 0.000 0.440 14 R N 5.082 125.581 120.500 -0.001 0.000 2.387 14 R HA 0.744 5.089 4.340 0.008 0.000 0.314 14 R C -1.544 174.750 176.300 -0.011 0.000 0.958 14 R CA -0.718 55.379 56.100 -0.007 0.000 0.846 14 R CB 1.642 31.940 30.300 -0.004 0.000 1.147 14 R HN 0.917 nan 8.270 nan 0.000 0.447 15 I N 3.545 124.103 120.570 -0.020 0.000 2.560 15 I HA 0.318 4.493 4.170 0.008 0.000 0.283 15 I C -0.152 175.944 176.117 -0.035 0.000 1.115 15 I CA 0.127 61.410 61.300 -0.029 0.000 1.066 15 I CB 1.519 39.496 38.000 -0.039 0.000 1.221 15 I HN 0.888 nan 8.210 nan 0.000 0.450 16 G N 4.910 113.693 108.800 -0.029 0.000 2.324 16 G HA2 -0.043 3.922 3.960 0.008 0.000 0.292 16 G HA3 -0.043 3.922 3.960 0.008 0.000 0.292 16 G C 1.021 175.907 174.900 -0.023 0.000 1.079 16 G CA 0.325 45.408 45.100 -0.028 0.000 1.026 16 G HN 2.034 nan 8.290 nan 0.000 0.506 17 G N -1.438 107.352 108.800 -0.017 0.000 2.270 17 G HA2 -0.341 3.624 3.960 0.008 0.000 0.268 17 G HA3 -0.341 3.624 3.960 0.008 0.000 0.268 17 G C 0.510 175.400 174.900 -0.016 0.000 0.982 17 G CA 1.328 46.419 45.100 -0.014 0.000 0.628 17 G HN 1.129 nan 8.290 nan 0.000 0.544 18 Q N -0.179 119.609 119.800 -0.021 0.000 2.243 18 Q HA 0.609 4.954 4.340 0.008 0.000 0.252 18 Q C 0.129 176.118 176.000 -0.018 0.000 0.909 18 Q CA -0.451 55.339 55.803 -0.021 0.000 0.922 18 Q CB 1.179 29.899 28.738 -0.029 0.000 1.215 18 Q HN 0.390 nan 8.270 nan 0.000 0.427 19 L N 3.300 124.514 121.223 -0.015 0.000 2.264 19 L HA 0.452 4.797 4.340 0.008 0.000 0.289 19 L C -0.195 176.667 176.870 -0.013 0.000 1.044 19 L CA -0.175 54.658 54.840 -0.011 0.000 0.807 19 L CB 0.775 42.829 42.059 -0.007 0.000 1.192 19 L HN 0.403 nan 8.230 nan 0.000 0.425 20 K N 2.209 122.601 120.400 -0.013 0.000 2.443 20 K HA 0.405 4.730 4.320 0.008 0.000 0.251 20 K C -1.021 175.573 176.600 -0.010 0.000 0.972 20 K CA -0.836 55.442 56.287 -0.015 0.000 0.833 20 K CB 2.856 35.343 32.500 -0.021 0.000 1.317 20 K HN 0.434 nan 8.250 nan 0.000 0.441 21 E N 1.046 121.240 120.200 -0.010 0.000 2.249 21 E HA 0.541 4.896 4.350 0.008 0.000 0.280 21 E C -1.514 175.080 176.600 -0.010 0.000 1.016 21 E CA -0.558 55.838 56.400 -0.007 0.000 0.830 21 E CB 1.232 30.928 29.700 -0.006 0.000 1.081 21 E HN 0.608 nan 8.360 nan 0.000 0.395 22 A N 3.980 126.795 122.820 -0.008 0.000 2.539 22 A HA 0.501 4.826 4.320 0.008 0.000 0.296 22 A C -1.778 175.800 177.584 -0.010 0.000 1.073 22 A CA -0.789 51.242 52.037 -0.011 0.000 0.700 22 A CB 1.361 20.354 19.000 -0.011 0.000 1.296 22 A HN 0.574 nan 8.150 nan 0.000 0.405 23 L N 1.759 122.974 121.223 -0.013 0.000 2.264 23 L HA 0.528 4.873 4.340 0.008 0.000 0.289 23 L C -0.698 176.161 176.870 -0.018 0.000 1.044 23 L CA -0.255 54.575 54.840 -0.015 0.000 0.807 23 L CB 0.658 42.706 42.059 -0.018 0.000 1.192 23 L HN 0.593 nan 8.230 nan 0.000 0.425 24 L N 5.151 126.363 121.223 -0.018 0.000 2.456 24 L HA 0.222 4.567 4.340 0.008 0.000 0.277 24 L C -0.298 176.556 176.870 -0.026 0.000 1.124 24 L CA 0.108 54.935 54.840 -0.022 0.000 0.880 24 L CB 0.122 42.167 42.059 -0.023 0.000 1.192 24 L HN 0.597 nan 8.230 nan 0.000 0.463 25 D N 2.059 122.444 120.400 -0.025 0.000 2.432 25 D HA 0.084 4.729 4.640 0.008 0.000 0.265 25 D C 1.229 177.513 176.300 -0.026 0.000 1.160 25 D CA -0.365 53.618 54.000 -0.028 0.000 0.911 25 D CB 1.225 42.009 40.800 -0.027 0.000 1.052 25 D HN 0.576 nan 8.370 nan 0.000 0.508 26 T N -0.638 113.900 114.554 -0.028 0.000 3.007 26 T HA -0.004 4.351 4.350 0.008 0.000 0.270 26 T C 1.756 176.442 174.700 -0.023 0.000 1.107 26 T CA 0.777 62.864 62.100 -0.023 0.000 1.118 26 T CB 0.043 68.898 68.868 -0.021 0.000 0.889 26 T HN 0.266 nan 8.240 nan 0.000 0.506 27 G N 0.724 109.507 108.800 -0.029 0.000 2.813 27 G HA2 0.458 4.423 3.960 0.008 0.000 0.209 27 G HA3 0.458 4.423 3.960 0.008 0.000 0.209 27 G C 0.492 175.374 174.900 -0.030 0.000 1.150 27 G CA 0.063 45.145 45.100 -0.030 0.000 0.785 27 G HN 0.832 nan 8.290 nan 0.000 0.535 28 A N 0.480 123.284 122.820 -0.028 0.000 2.276 28 A HA 0.529 4.854 4.320 0.008 0.000 0.316 28 A C 0.667 178.239 177.584 -0.019 0.000 1.229 28 A CA -0.483 51.537 52.037 -0.028 0.000 0.851 28 A CB 0.844 19.828 19.000 -0.027 0.000 1.165 28 A HN 0.050 nan 8.150 nan 0.000 0.513 29 D N 1.041 121.430 120.400 -0.018 0.000 2.178 29 D HA -0.043 4.602 4.640 0.008 0.000 0.202 29 D C 0.046 176.344 176.300 -0.004 0.000 0.974 29 D CA 1.420 55.415 54.000 -0.009 0.000 0.841 29 D CB 0.169 40.967 40.800 -0.005 0.000 0.953 29 D HN 0.555 nan 8.370 nan 0.000 0.478 30 N N -0.192 118.504 118.700 -0.006 0.000 2.240 30 N HA 0.200 4.945 4.740 0.008 0.000 0.302 30 N C -0.799 174.710 175.510 -0.002 0.000 1.106 30 N CA -0.234 52.817 53.050 0.002 0.000 0.778 30 N CB 2.036 40.527 38.487 0.007 0.000 1.431 30 N HN -0.232 nan 8.380 nan 0.000 0.479 31 T N 0.974 115.530 114.554 0.005 0.000 2.814 31 T HA 0.330 4.685 4.350 0.008 0.000 0.297 31 T C 0.116 174.819 174.700 0.005 0.000 0.956 31 T CA -0.183 61.918 62.100 0.002 0.000 1.123 31 T CB 0.430 69.302 68.868 0.006 0.000 0.902 31 T HN 0.113 nan 8.240 nan 0.000 0.528 32 V N 5.466 125.377 119.914 -0.005 0.000 2.577 32 V HA 0.512 4.637 4.120 0.008 0.000 0.303 32 V C -0.338 175.747 176.094 -0.015 0.000 1.042 32 V CA -0.896 61.400 62.300 -0.006 0.000 0.872 32 V CB 1.601 33.416 31.823 -0.014 0.000 0.998 32 V HN 0.715 nan 8.190 nan 0.000 0.423 33 L N 2.886 124.098 121.223 -0.018 0.000 2.342 33 L HA 0.606 4.951 4.340 0.008 0.000 0.271 33 L C 0.314 177.162 176.870 -0.037 0.000 1.008 33 L CA -0.823 53.999 54.840 -0.031 0.000 0.818 33 L CB 2.132 44.164 42.059 -0.044 0.000 1.296 33 L HN 0.605 nan 8.230 nan 0.000 0.427 34 E N 0.631 120.808 120.200 -0.038 0.000 2.438 34 E HA -0.022 4.333 4.350 0.008 0.000 0.261 34 E C -0.400 176.170 176.600 -0.051 0.000 1.103 34 E CA -0.281 56.095 56.400 -0.039 0.000 0.959 34 E CB 0.372 30.051 29.700 -0.034 0.000 0.958 34 E HN 0.320 nan 8.360 nan 0.000 0.447 35 E N 2.060 122.230 120.200 -0.050 0.000 2.966 35 E HA -0.086 4.269 4.350 0.008 0.000 0.254 35 E C -0.667 175.892 176.600 -0.069 0.000 0.923 35 E CA 1.025 57.388 56.400 -0.061 0.000 0.960 35 E CB -0.081 29.590 29.700 -0.049 0.000 0.901 35 E HN 0.446 nan 8.360 nan 0.000 0.525 36 M N 1.939 121.483 119.600 -0.093 0.000 2.790 36 M HA 0.461 4.946 4.480 0.008 0.000 0.272 36 M C -1.332 174.886 176.300 -0.136 0.000 1.168 36 M CA -1.009 54.230 55.300 -0.102 0.000 0.829 36 M CB 1.433 33.967 32.600 -0.110 0.000 1.675 36 M HN 0.017 nan 8.290 nan 0.000 0.505 37 N N 1.670 120.300 118.700 -0.116 0.000 2.434 37 N HA 0.706 5.452 4.740 0.008 0.000 0.272 37 N C -1.594 173.801 175.510 -0.190 0.000 1.040 37 N CA -0.159 52.822 53.050 -0.114 0.000 0.956 37 N CB 1.682 40.142 38.487 -0.045 0.000 1.108 37 N HN 0.566 nan 8.380 nan 0.000 0.481 38 L N 2.803 123.842 121.223 -0.307 0.000 2.354 38 L HA 0.566 4.911 4.340 0.008 0.000 0.264 38 L C -2.106 174.716 176.870 -0.081 0.000 1.008 38 L CA -1.783 52.836 54.840 -0.369 0.000 0.819 38 L CB 2.290 43.791 42.059 -0.930 0.000 1.339 38 L HN 0.318 nan 8.230 nan 0.000 0.420 39 P HA 0.572 nan 4.420 nan 0.000 0.279 39 P C -0.163 177.278 177.300 0.235 0.000 1.252 39 P CA -0.016 63.156 63.100 0.119 0.000 0.811 39 P CB 1.328 33.067 31.700 0.065 0.000 1.035 40 G N -1.456 107.485 108.800 0.236 0.000 2.566 40 G HA2 0.339 4.304 3.960 0.008 0.000 0.599 40 G HA3 0.339 4.304 3.960 0.008 0.000 0.599 40 G C -0.558 174.488 174.900 0.242 0.000 1.292 40 G CA -0.336 44.890 45.100 0.211 0.000 0.922 40 G HN 0.661 nan 8.290 nan 0.000 0.514 41 K N -0.184 120.286 120.400 0.117 0.000 2.237 41 K HA 0.684 5.009 4.320 0.008 0.000 0.270 41 K C 0.428 177.016 176.600 -0.020 0.000 1.015 41 K CA 0.686 56.963 56.287 -0.018 0.000 0.949 41 K CB 0.575 33.032 32.500 -0.072 0.000 0.976 41 K HN 1.839 nan 8.250 nan 0.000 0.472 42 W N -1.819 119.314 121.300 -0.279 0.000 3.029 42 W HA 0.768 5.434 4.660 0.009 0.000 0.339 42 W C -0.460 175.898 176.519 -0.269 0.000 1.198 42 W CA -0.759 56.291 57.345 -0.492 0.000 1.148 42 W CB 0.579 29.355 29.460 -1.138 0.000 1.451 42 W HN 0.816 nan 8.180 nan 0.000 0.564 43 K N 1.790 122.238 120.400 0.080 0.000 2.324 43 K HA 0.642 4.967 4.320 0.008 0.000 0.253 43 K C -3.032 173.741 176.600 0.289 0.000 0.932 43 K CA -1.735 54.570 56.287 0.030 0.000 0.799 43 K CB 0.990 33.485 32.500 -0.009 0.000 1.154 43 K HN 0.301 nan 8.250 nan 0.000 0.425 44 P HA 0.314 nan 4.420 nan 0.000 0.271 44 P C -0.873 176.515 177.300 0.146 0.000 1.226 44 P CA -0.141 63.131 63.100 0.287 0.000 0.765 44 P CB 0.772 32.599 31.700 0.212 0.000 0.835 45 K N 2.513 122.990 120.400 0.127 0.000 2.399 45 K HA 0.634 4.959 4.320 0.008 0.000 0.260 45 K C -0.300 176.359 176.600 0.098 0.000 1.049 45 K CA -0.832 55.512 56.287 0.095 0.000 0.890 45 K CB 1.926 34.477 32.500 0.085 0.000 1.430 45 K HN 0.441 nan 8.250 nan 0.000 0.459 46 M N 1.169 120.837 119.600 0.113 0.000 2.518 46 M HA 0.568 5.053 4.480 0.008 0.000 0.300 46 M C -1.048 175.371 176.300 0.199 0.000 1.175 46 M CA -0.882 54.516 55.300 0.164 0.000 0.890 46 M CB 2.561 35.267 32.600 0.177 0.000 1.710 46 M HN 0.565 nan 8.290 nan 0.000 0.453 47 I N 0.341 121.020 120.570 0.182 0.000 2.802 47 I HA 0.764 4.939 4.170 0.008 0.000 0.298 47 I C -0.825 175.155 176.117 -0.228 0.000 1.176 47 I CA -0.357 60.974 61.300 0.051 0.000 1.025 47 I CB 2.270 40.270 38.000 -0.000 0.000 1.243 47 I HN 0.746 nan 8.210 nan 0.000 0.424 48 G N 3.622 112.020 108.800 -0.669 0.000 2.416 48 G HA2 0.699 4.664 3.960 0.008 0.000 0.329 48 G HA3 0.699 4.664 3.960 0.008 0.000 0.329 48 G C -0.597 173.967 174.900 -0.560 0.000 1.173 48 G CA -0.253 44.079 45.100 -1.280 0.000 0.929 48 G HN 0.913 nan 8.290 nan 0.000 0.475 49 G N 0.049 108.604 108.800 -0.408 0.000 3.243 49 G HA2 0.415 4.380 3.960 0.008 0.000 0.248 49 G HA3 0.415 4.380 3.960 0.008 0.000 0.248 49 G C 0.790 175.590 174.900 -0.168 0.000 1.267 49 G CA -0.538 44.431 45.100 -0.218 0.000 0.906 49 G HN 0.590 nan 8.290 nan 0.000 0.592 50 I N 0.173 120.682 120.570 -0.103 0.000 2.394 50 I HA 0.028 4.203 4.170 0.008 0.000 0.251 50 I C 2.233 178.318 176.117 -0.053 0.000 1.136 50 I CA 1.658 62.917 61.300 -0.069 0.000 1.425 50 I CB 0.142 38.112 38.000 -0.049 0.000 1.079 50 I HN 0.479 nan 8.210 nan 0.000 0.425 51 G N -0.276 108.492 108.800 -0.054 0.000 3.088 51 G HA2 0.483 4.448 3.960 0.008 0.000 0.217 51 G HA3 0.483 4.448 3.960 0.008 0.000 0.217 51 G C 0.518 175.412 174.900 -0.011 0.000 1.159 51 G CA 0.471 45.555 45.100 -0.026 0.000 0.760 51 G HN 0.654 nan 8.290 nan 0.000 0.550 52 G N -0.854 107.920 108.800 -0.043 0.000 2.293 52 G HA2 0.150 4.115 3.960 0.008 0.000 0.282 52 G HA3 0.150 4.115 3.960 0.008 0.000 0.282 52 G C -1.175 173.670 174.900 -0.091 0.000 1.299 52 G CA -1.140 43.980 45.100 0.034 0.000 1.018 52 G HN 0.135 nan 8.290 nan 0.000 0.478 53 F N 0.785 120.737 119.950 0.002 0.000 2.425 53 F HA 0.788 5.320 4.527 0.009 0.000 0.331 53 F C 1.091 176.893 175.800 0.004 0.000 1.085 53 F CA -0.314 57.688 58.000 0.004 0.000 1.028 53 F CB 1.746 40.750 39.000 0.006 0.000 1.177 53 F HN 0.616 nan 8.300 nan 0.000 0.487 54 I N -1.155 119.497 120.570 0.138 0.000 3.002 54 I HA 0.588 4.763 4.170 0.008 0.000 0.310 54 I C -1.386 174.793 176.117 0.103 0.000 1.087 54 I CA -1.276 60.078 61.300 0.090 0.000 1.017 54 I CB 2.197 40.214 38.000 0.028 0.000 1.226 54 I HN 0.385 nan 8.210 nan 0.000 0.443 55 K N 2.767 123.210 120.400 0.071 0.000 2.172 55 K HA 0.658 4.983 4.320 0.008 0.000 0.276 55 K C -0.784 175.836 176.600 0.034 0.000 1.013 55 K CA -0.646 55.678 56.287 0.063 0.000 0.913 55 K CB 1.894 34.427 32.500 0.056 0.000 1.055 55 K HN 0.575 nan 8.250 nan 0.000 0.461 56 V N -0.287 119.650 119.914 0.038 0.000 3.078 56 V HA 0.567 4.692 4.120 0.008 0.000 0.311 56 V C -0.836 175.257 176.094 -0.002 0.000 1.138 56 V CA -1.378 60.927 62.300 0.008 0.000 1.007 56 V CB 1.950 33.789 31.823 0.026 0.000 1.045 56 V HN 0.674 nan 8.190 nan 0.000 0.432 57 R N 1.672 122.123 120.500 -0.082 0.000 2.255 57 R HA 0.491 4.836 4.340 0.008 0.000 0.326 57 R C -0.660 175.635 176.300 -0.008 0.000 0.986 57 R CA -0.446 55.555 56.100 -0.165 0.000 0.847 57 R CB 1.878 31.731 30.300 -0.746 0.000 1.111 57 R HN 0.889 nan 8.270 nan 0.000 0.452 58 Q N 3.526 123.357 119.800 0.052 0.000 2.331 58 Q HA 0.191 4.536 4.340 0.008 0.000 0.257 58 Q C -1.404 174.596 176.000 -0.001 0.000 0.957 58 Q CA -0.442 55.407 55.803 0.077 0.000 0.923 58 Q CB 0.690 29.477 28.738 0.082 0.000 1.212 58 Q HN 0.503 nan 8.270 nan 0.000 0.443 59 Y N 2.421 122.789 120.300 0.114 0.000 2.331 59 Y HA 0.282 4.837 4.550 0.008 0.000 0.338 59 Y C -0.097 175.849 175.900 0.078 0.000 0.992 59 Y CA -0.818 57.353 58.100 0.118 0.000 1.121 59 Y CB 1.365 39.874 38.460 0.082 0.000 1.184 59 Y HN 0.583 nan 8.280 nan 0.000 0.469 60 D N 2.713 123.229 120.400 0.194 0.000 2.253 60 D HA 0.124 4.769 4.640 0.008 0.000 0.249 60 D C -0.270 176.099 176.300 0.115 0.000 1.049 60 D CA -0.092 53.983 54.000 0.124 0.000 0.929 60 D CB 0.827 41.675 40.800 0.081 0.000 1.176 60 D HN 0.461 nan 8.370 nan 0.000 0.437 61 Q N 0.493 120.341 119.800 0.081 0.000 2.437 61 Q HA -0.177 4.168 4.340 0.008 0.000 0.354 61 Q C -0.680 175.358 176.000 0.063 0.000 1.402 61 Q CA 0.708 56.548 55.803 0.062 0.000 1.020 61 Q CB -1.023 27.746 28.738 0.052 0.000 1.220 61 Q HN 0.393 nan 8.270 nan 0.000 0.368 62 I N 1.795 122.401 120.570 0.060 0.000 2.354 62 I HA 0.330 4.505 4.170 0.008 0.000 0.292 62 I C -2.000 174.131 176.117 0.023 0.000 0.989 62 I CA -2.321 59.003 61.300 0.039 0.000 1.188 62 I CB 1.435 39.452 38.000 0.029 0.000 1.342 62 I HN -0.053 nan 8.210 nan 0.000 0.457 63 P HA 0.314 nan 4.420 nan 0.000 0.280 63 P C -0.755 176.548 177.300 0.004 0.000 1.244 63 P CA -0.264 62.843 63.100 0.012 0.000 0.784 63 P CB 1.154 32.860 31.700 0.010 0.000 0.913 64 V N 2.527 122.447 119.914 0.009 0.000 2.656 64 V HA 0.364 4.489 4.120 0.008 0.000 0.307 64 V C 0.018 176.122 176.094 0.017 0.000 1.051 64 V CA -0.713 61.591 62.300 0.006 0.000 0.893 64 V CB 2.015 33.840 31.823 0.005 0.000 0.999 64 V HN 0.487 nan 8.190 nan 0.000 0.426 65 E N 3.800 124.009 120.200 0.015 0.000 2.109 65 E HA 0.586 4.941 4.350 0.008 0.000 0.278 65 E C -1.314 175.307 176.600 0.035 0.000 0.954 65 E CA -0.519 55.897 56.400 0.026 0.000 0.779 65 E CB 1.124 30.832 29.700 0.013 0.000 1.093 65 E HN 0.657 nan 8.360 nan 0.000 0.401 66 I N 4.811 125.419 120.570 0.063 0.000 2.428 66 I HA 0.189 4.364 4.170 0.008 0.000 0.279 66 I C -0.311 175.873 176.117 0.112 0.000 1.040 66 I CA -0.710 60.627 61.300 0.062 0.000 1.171 66 I CB 1.054 39.080 38.000 0.042 0.000 1.312 66 I HN 0.708 nan 8.210 nan 0.000 0.470 67 C N 5.173 124.527 119.300 0.089 0.000 4.300 67 C HA -0.148 4.317 4.460 0.008 0.000 0.304 67 C C 1.659 176.756 174.990 0.178 0.000 1.367 67 C CA 0.674 59.764 59.018 0.119 0.000 2.032 67 C CB -2.393 25.419 27.740 0.120 0.000 1.285 67 C HN 1.287 nan 8.230 nan 0.000 0.737 68 G N -1.034 107.811 108.800 0.074 0.000 2.205 68 G HA2 -0.240 3.725 3.960 0.008 0.000 0.261 68 G HA3 -0.240 3.725 3.960 0.008 0.000 0.261 68 G C -0.108 174.697 174.900 -0.158 0.000 0.980 68 G CA 0.607 45.682 45.100 -0.042 0.000 0.632 68 G HN 0.892 nan 8.290 nan 0.000 0.533 69 H N 0.856 119.926 119.070 0.001 0.000 2.467 69 H HA 0.407 4.968 4.556 0.009 0.000 0.326 69 H C 0.071 175.399 175.328 0.001 0.000 1.094 69 H CA -0.415 55.634 56.048 0.001 0.000 1.253 69 H CB 1.160 30.923 29.762 0.002 0.000 1.439 69 H HN 0.205 nan 8.280 nan 0.000 0.479 70 K N 1.708 122.156 120.400 0.079 0.000 2.205 70 K HA 0.562 4.887 4.320 0.008 0.000 0.279 70 K C -0.493 176.141 176.600 0.057 0.000 1.027 70 K CA -0.476 55.839 56.287 0.048 0.000 0.932 70 K CB 1.310 33.822 32.500 0.019 0.000 1.032 70 K HN 0.587 nan 8.250 nan 0.000 0.466 71 A N 3.562 126.407 122.820 0.042 0.000 2.435 71 A HA 0.738 5.064 4.320 0.008 0.000 0.304 71 A C -1.002 176.598 177.584 0.026 0.000 1.064 71 A CA -0.830 51.227 52.037 0.034 0.000 0.727 71 A CB 0.853 19.872 19.000 0.031 0.000 1.284 71 A HN 0.697 nan 8.150 nan 0.000 0.415 72 I N 1.416 122.002 120.570 0.026 0.000 2.512 72 I HA 0.675 4.850 4.170 0.008 0.000 0.287 72 I C 0.412 176.546 176.117 0.029 0.000 1.069 72 I CA -0.242 61.073 61.300 0.026 0.000 1.056 72 I CB 2.200 40.215 38.000 0.025 0.000 1.229 72 I HN 0.950 nan 8.210 nan 0.000 0.429 73 G N 3.176 111.996 108.800 0.034 0.000 2.570 73 G HA2 0.402 4.367 3.960 0.008 0.000 0.310 73 G HA3 0.402 4.367 3.960 0.008 0.000 0.310 73 G C -1.358 173.574 174.900 0.052 0.000 1.266 73 G CA -0.415 44.708 45.100 0.038 0.000 0.825 73 G HN 0.308 nan 8.290 nan 0.000 0.483 74 T N 0.179 114.766 114.554 0.054 0.000 2.856 74 T HA 0.561 4.916 4.350 0.008 0.000 0.292 74 T C -0.412 174.331 174.700 0.073 0.000 0.980 74 T CA 0.004 62.148 62.100 0.074 0.000 1.091 74 T CB 1.340 70.247 68.868 0.064 0.000 0.936 74 T HN 0.470 nan 8.240 nan 0.000 0.503 75 V N 4.707 124.684 119.914 0.105 0.000 2.656 75 V HA 0.522 4.647 4.120 0.008 0.000 0.307 75 V C -0.534 175.639 176.094 0.131 0.000 1.051 75 V CA -0.869 61.485 62.300 0.089 0.000 0.893 75 V CB 1.935 33.794 31.823 0.060 0.000 0.999 75 V HN 0.691 nan 8.190 nan 0.000 0.426 76 L N 4.600 125.874 121.223 0.085 0.000 2.334 76 L HA 0.767 5.112 4.340 0.008 0.000 0.276 76 L C -0.872 176.031 176.870 0.055 0.000 1.014 76 L CA -0.870 54.021 54.840 0.085 0.000 0.815 76 L CB 2.009 44.099 42.059 0.051 0.000 1.268 76 L HN 0.310 nan 8.230 nan 0.000 0.428 77 V N 1.707 121.653 119.914 0.054 0.000 2.483 77 V HA 0.936 5.061 4.120 0.008 0.000 0.297 77 V C 0.221 176.298 176.094 -0.029 0.000 1.027 77 V CA -0.181 62.120 62.300 0.002 0.000 0.855 77 V CB 1.312 33.133 31.823 -0.002 0.000 0.995 77 V HN 1.014 nan 8.190 nan 0.000 0.424 78 G N 5.301 114.081 108.800 -0.034 0.000 2.348 78 G HA2 0.443 4.408 3.960 0.008 0.000 0.296 78 G HA3 0.443 4.408 3.960 0.008 0.000 0.296 78 G C -3.146 171.737 174.900 -0.028 0.000 1.258 78 G CA -0.473 44.606 45.100 -0.036 0.000 0.868 78 G HN 0.379 nan 8.290 nan 0.000 0.488 79 P HA 0.216 nan 4.420 nan 0.000 0.226 79 P C 0.176 177.464 177.300 -0.019 0.000 1.783 79 P CA 0.271 63.360 63.100 -0.018 0.000 0.980 79 P CB -0.049 31.644 31.700 -0.011 0.000 1.967 80 T N 1.925 116.465 114.554 -0.023 0.000 2.910 80 T HA 0.267 4.622 4.350 0.008 0.000 0.293 80 T C -1.103 173.583 174.700 -0.023 0.000 1.015 80 T CA -1.738 60.347 62.100 -0.026 0.000 1.094 80 T CB 0.439 69.291 68.868 -0.027 0.000 0.968 80 T HN 0.028 nan 8.240 nan 0.000 0.521 81 P HA 0.111 nan 4.420 nan 0.000 0.222 81 P C 0.057 177.346 177.300 -0.020 0.000 1.147 81 P CA 0.484 63.572 63.100 -0.020 0.000 0.790 81 P CB 0.152 31.840 31.700 -0.021 0.000 0.780 82 V N -1.543 118.359 119.914 -0.021 0.000 3.204 82 V HA 0.266 4.391 4.120 0.008 0.000 0.298 82 V C -1.518 174.563 176.094 -0.022 0.000 1.328 82 V CA -1.166 61.122 62.300 -0.020 0.000 1.035 82 V CB 1.956 33.768 31.823 -0.018 0.000 1.095 82 V HN -0.170 nan 8.190 nan 0.000 0.442 83 N N 4.394 123.082 118.700 -0.021 0.000 2.447 83 N HA 0.418 5.163 4.740 0.008 0.000 0.263 83 N C -0.348 175.150 175.510 -0.020 0.000 1.226 83 N CA 0.469 53.506 53.050 -0.022 0.000 0.906 83 N CB 0.364 38.837 38.487 -0.022 0.000 1.060 83 N HN 0.673 nan 8.380 nan 0.000 0.468 84 I N -0.736 119.822 120.570 -0.020 0.000 2.436 84 I HA 0.467 4.642 4.170 0.008 0.000 0.289 84 I C -0.864 175.244 176.117 -0.016 0.000 1.010 84 I CA -1.091 60.198 61.300 -0.019 0.000 1.098 84 I CB 1.329 39.315 38.000 -0.023 0.000 1.266 84 I HN 0.234 nan 8.210 nan 0.000 0.434 85 I N 5.739 126.300 120.570 -0.015 0.000 2.322 85 I HA 0.398 4.573 4.170 0.008 0.000 0.292 85 I C 1.054 177.163 176.117 -0.013 0.000 1.060 85 I CA 0.173 61.466 61.300 -0.012 0.000 1.309 85 I CB 0.245 38.239 38.000 -0.011 0.000 1.415 85 I HN 0.869 nan 8.210 nan 0.000 0.492 86 G N 5.984 114.778 108.800 -0.010 0.000 2.532 86 G HA2 0.333 4.298 3.960 0.008 0.000 0.291 86 G HA3 0.333 4.298 3.960 0.008 0.000 0.291 86 G C 0.945 175.840 174.900 -0.009 0.000 1.349 86 G CA -0.523 44.570 45.100 -0.011 0.000 1.038 86 G HN 0.566 nan 8.290 nan 0.000 0.518 87 R N -0.203 120.292 120.500 -0.008 0.000 2.096 87 R HA -0.115 4.230 4.340 0.008 0.000 0.235 87 R C 2.310 178.610 176.300 -0.001 0.000 1.127 87 R CA 1.665 57.761 56.100 -0.006 0.000 0.968 87 R CB -0.301 29.996 30.300 -0.005 0.000 0.861 87 R HN 0.735 nan 8.270 nan 0.000 0.440 88 D N 0.998 121.400 120.400 0.003 0.000 2.157 88 D HA -0.234 4.411 4.640 0.008 0.000 0.191 88 D C 1.703 178.008 176.300 0.008 0.000 1.004 88 D CA 1.637 55.641 54.000 0.008 0.000 0.854 88 D CB -0.505 40.303 40.800 0.013 0.000 0.936 88 D HN 0.306 nan 8.370 nan 0.000 0.446 89 L N -0.963 120.263 121.223 0.005 0.000 2.470 89 L HA 0.210 4.556 4.340 0.008 0.000 0.219 89 L C 2.605 179.474 176.870 -0.001 0.000 1.071 89 L CA -0.063 54.781 54.840 0.006 0.000 0.850 89 L CB -0.083 41.981 42.059 0.008 0.000 1.040 89 L HN -0.024 nan 8.230 nan 0.000 0.475 90 L N 0.308 121.526 121.223 -0.009 0.000 2.083 90 L HA -0.181 4.164 4.340 0.008 0.000 0.209 90 L C 2.831 179.689 176.870 -0.021 0.000 1.083 90 L CA 1.928 56.755 54.840 -0.021 0.000 0.752 90 L CB -0.945 41.101 42.059 -0.022 0.000 0.899 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.475 111.073 114.554 -0.010 0.000 2.821 91 T HA -0.215 4.140 4.350 0.008 0.000 0.267 91 T C 1.773 176.472 174.700 -0.001 0.000 1.046 91 T CA 0.944 63.040 62.100 -0.006 0.000 1.139 91 T CB -0.270 68.597 68.868 -0.001 0.000 0.871 91 T HN 0.373 nan 8.240 nan 0.000 0.454 92 Q N 1.049 120.852 119.800 0.005 0.000 2.084 92 Q HA 0.023 4.368 4.340 0.008 0.000 0.202 92 Q C 2.453 178.466 176.000 0.021 0.000 0.978 92 Q CA 1.623 57.435 55.803 0.016 0.000 0.844 92 Q CB -0.459 28.292 28.738 0.021 0.000 0.898 92 Q HN 0.851 nan 8.270 nan 0.000 0.426 93 I N -3.758 116.815 120.570 0.005 0.000 3.684 93 I HA 0.306 4.481 4.170 0.008 0.000 0.304 93 I C 0.813 176.892 176.117 -0.064 0.000 1.278 93 I CA 0.678 61.973 61.300 -0.008 0.000 1.272 93 I CB -0.016 37.953 38.000 -0.051 0.000 1.029 93 I HN 0.186 nan 8.210 nan 0.000 0.458 94 G N 1.126 109.903 108.800 -0.038 0.000 2.132 94 G HA2 -0.266 3.699 3.960 0.008 0.000 0.228 94 G HA3 -0.266 3.699 3.960 0.008 0.000 0.228 94 G C 0.123 174.988 174.900 -0.059 0.000 1.000 94 G CA -0.045 45.032 45.100 -0.038 0.000 0.693 94 G HN 0.548 nan 8.290 nan 0.000 0.515 95 C N 2.061 121.324 119.300 -0.062 0.000 2.435 95 C HA 0.865 5.330 4.460 0.008 0.000 0.375 95 C C 1.116 176.084 174.990 -0.036 0.000 1.281 95 C CA 0.814 59.794 59.018 -0.063 0.000 1.963 95 C CB -0.082 27.619 27.740 -0.066 0.000 2.490 95 C HN 1.072 nan 8.230 nan 0.000 0.557 96 T N 4.216 118.752 114.554 -0.030 0.000 2.901 96 T HA 0.619 4.974 4.350 0.008 0.000 0.293 96 T C -0.890 173.808 174.700 -0.004 0.000 1.084 96 T CA -0.796 61.294 62.100 -0.015 0.000 1.008 96 T CB 0.988 69.846 68.868 -0.017 0.000 1.170 96 T HN 0.583 nan 8.240 nan 0.000 0.509 97 L N 2.061 123.294 121.223 0.016 0.000 2.289 97 L HA 0.562 4.907 4.340 0.008 0.000 0.285 97 L C -0.471 176.437 176.870 0.063 0.000 1.049 97 L CA -0.768 54.103 54.840 0.052 0.000 0.804 97 L CB 0.941 43.051 42.059 0.085 0.000 1.195 97 L HN 0.732 nan 8.230 nan 0.000 0.428 98 N N 3.254 122.003 118.700 0.082 0.000 2.225 98 N HA 0.781 5.526 4.740 0.008 0.000 0.298 98 N C -1.108 174.500 175.510 0.164 0.000 1.076 98 N CA -0.539 52.532 53.050 0.034 0.000 0.792 98 N CB 2.181 40.663 38.487 -0.007 0.000 1.498 98 N HN 0.421 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.535 4.527 0.014 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574