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 1dmp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 1.049 120.867 119.800 0.031 0.000 2.340 2 Q HA 0.255 nan 4.340 nan 0.000 0.259 2 Q C -0.684 175.340 176.000 0.040 0.000 0.964 2 Q CA -0.289 55.534 55.803 0.034 0.000 0.900 2 Q CB 0.658 29.420 28.738 0.040 0.000 1.228 2 Q HN 0.047 8.337 8.270 0.034 0.000 0.449 3 V N 6.851 126.785 119.914 0.033 0.000 2.383 3 V HA 0.192 nan 4.120 nan 0.000 0.275 3 V C 0.082 176.206 176.094 0.051 0.000 1.036 3 V CA -0.631 61.692 62.300 0.039 0.000 0.889 3 V CB -0.084 31.748 31.823 0.015 0.000 0.985 3 V HN 0.298 8.502 8.190 0.024 0.000 0.459 4 T N 2.947 117.559 114.554 0.096 0.000 2.788 4 T HA 0.243 nan 4.350 nan 0.000 0.280 4 T C 0.195 174.908 174.700 0.022 0.000 0.984 4 T CA -1.436 60.731 62.100 0.112 0.000 0.972 4 T CB 1.301 70.369 68.868 0.333 0.000 1.039 4 T HN 0.088 8.396 8.240 0.113 0.000 0.530 5 L N -1.346 119.763 121.223 -0.190 0.000 3.066 5 L HA 0.324 nan 4.340 nan 0.000 0.265 5 L C -0.036 176.578 176.870 -0.427 0.000 1.232 5 L CA 0.137 54.813 54.840 -0.274 0.000 1.031 5 L CB -0.301 41.588 42.059 -0.283 0.000 1.379 5 L HN 0.464 8.500 8.230 -0.324 0.000 0.563 6 W N -0.082 121.215 121.300 -0.004 0.000 2.425 6 W HA -0.219 nan 4.660 nan 0.000 0.277 6 W C 0.266 176.782 176.519 -0.006 0.000 1.231 6 W CA 1.019 58.361 57.345 -0.004 0.000 1.248 6 W CB 0.237 29.696 29.460 -0.002 0.000 1.117 6 W HN 0.142 8.216 8.180 -0.054 0.074 0.568 7 Q N -1.073 118.810 119.800 0.139 0.000 2.397 7 Q HA 0.202 nan 4.340 nan 0.000 0.275 7 Q C -1.312 174.702 176.000 0.023 0.000 1.090 7 Q CA -1.686 54.168 55.803 0.085 0.000 0.809 7 Q CB 2.134 30.937 28.738 0.109 0.000 1.362 7 Q HN -0.706 7.591 8.270 0.113 0.041 0.431 8 R N 1.630 122.134 120.500 0.006 0.000 2.537 8 R HA 0.019 nan 4.340 nan 0.000 0.281 8 R C -1.356 174.940 176.300 -0.006 0.000 0.988 8 R CA -1.010 55.082 56.100 -0.013 0.000 1.077 8 R CB -0.824 29.469 30.300 -0.011 0.000 0.932 8 R HN 0.369 8.648 8.270 0.014 0.000 0.409 9 P HA 0.162 nan 4.420 nan 0.000 0.273 9 P C -2.025 175.267 177.300 -0.012 0.000 1.428 9 P CA -0.297 62.797 63.100 -0.011 0.000 0.995 9 P CB -0.284 31.403 31.700 -0.021 0.000 1.286 10 L N 4.019 125.239 121.223 -0.004 0.000 2.334 10 L HA 0.754 nan 4.340 nan 0.000 0.270 10 L C -1.019 175.848 176.870 -0.005 0.000 1.018 10 L CA -1.038 53.798 54.840 -0.007 0.000 0.811 10 L CB 2.377 44.434 42.059 -0.004 0.000 1.271 10 L HN -0.415 7.817 8.230 0.003 0.000 0.443 11 V N 1.206 121.115 119.914 -0.008 0.000 3.087 11 V HA 0.345 nan 4.120 nan 0.000 0.306 11 V C -1.782 174.310 176.094 -0.004 0.000 1.187 11 V CA -1.376 60.921 62.300 -0.006 0.000 0.999 11 V CB 5.136 36.948 31.823 -0.018 0.000 1.049 11 V HN 0.216 8.399 8.190 -0.011 0.000 0.431 12 T N 6.651 121.207 114.554 0.003 0.000 2.845 12 T HA 0.562 nan 4.350 nan 0.000 0.288 12 T C -1.059 173.644 174.700 0.005 0.000 0.980 12 T CA -0.161 61.941 62.100 0.003 0.000 1.071 12 T CB -0.091 68.782 68.868 0.008 0.000 0.941 12 T HN -0.028 8.217 8.240 0.008 0.000 0.487 13 I N 0.086 120.655 120.570 -0.001 0.000 2.693 13 I HA 0.641 nan 4.170 nan 0.000 0.303 13 I C -2.029 174.086 176.117 -0.003 0.000 1.025 13 I CA -2.228 59.072 61.300 -0.001 0.000 1.086 13 I CB 2.871 40.866 38.000 -0.009 0.000 1.268 13 I HN 0.748 8.837 8.210 -0.006 0.118 0.440 14 K N 3.982 124.382 120.400 0.000 0.000 2.270 14 K HA 0.860 nan 4.320 nan 0.000 0.255 14 K C -1.924 174.670 176.600 -0.011 0.000 0.936 14 K CA -1.377 54.907 56.287 -0.006 0.000 0.809 14 K CB 2.921 35.421 32.500 0.000 0.000 1.131 14 K HN 0.952 9.087 8.250 0.007 0.120 0.427 15 I N 0.021 120.578 120.570 -0.022 0.000 2.622 15 I HA 0.347 nan 4.170 nan 0.000 0.283 15 I C -0.175 175.915 176.117 -0.044 0.000 1.202 15 I CA -0.753 60.527 61.300 -0.034 0.000 1.075 15 I CB 1.291 39.262 38.000 -0.048 0.000 1.274 15 I HN 0.869 9.065 8.210 -0.023 0.000 0.450 16 G N 8.275 117.052 108.800 -0.039 0.000 2.350 16 G HA2 -0.400 nan 3.960 nan 0.000 0.298 16 G HA3 -0.400 nan 3.960 nan 0.000 0.298 16 G C 0.543 175.424 174.900 -0.032 0.000 1.037 16 G CA 0.743 45.819 45.100 -0.041 0.000 1.074 16 G HN 0.911 9.183 8.290 -0.030 0.000 0.511 17 G N -2.451 106.336 108.800 -0.021 0.000 2.186 17 G HA2 -0.541 nan 3.960 nan 0.000 0.266 17 G HA3 -0.541 nan 3.960 nan 0.000 0.266 17 G C -0.455 174.434 174.900 -0.018 0.000 0.982 17 G CA 0.211 45.301 45.100 -0.016 0.000 0.670 17 G HN 0.312 8.591 8.290 -0.018 0.000 0.533 18 Q N -0.797 118.989 119.800 -0.024 0.000 2.306 18 Q HA 0.200 nan 4.340 nan 0.000 0.265 18 Q C -1.472 174.516 176.000 -0.021 0.000 1.022 18 Q CA -1.308 54.480 55.803 -0.024 0.000 0.853 18 Q CB 2.706 31.423 28.738 -0.034 0.000 1.327 18 Q HN -0.556 7.501 8.270 -0.029 0.196 0.449 19 L N 2.201 123.414 121.223 -0.017 0.000 2.282 19 L HA 0.501 nan 4.340 nan 0.000 0.288 19 L C -0.608 176.253 176.870 -0.015 0.000 1.033 19 L CA -0.358 54.474 54.840 -0.013 0.000 0.807 19 L CB 0.660 42.714 42.059 -0.008 0.000 1.209 19 L HN 0.216 8.436 8.230 -0.017 0.000 0.423 20 K N 3.676 124.067 120.400 -0.015 0.000 2.409 20 K HA 0.475 nan 4.320 nan 0.000 0.252 20 K C -1.822 174.771 176.600 -0.013 0.000 1.036 20 K CA -1.951 54.326 56.287 -0.017 0.000 0.871 20 K CB 4.255 36.740 32.500 -0.024 0.000 1.374 20 K HN 1.053 9.180 8.250 -0.013 0.115 0.459 21 E N -1.520 118.672 120.200 -0.013 0.000 2.212 21 E HA 0.737 nan 4.350 nan 0.000 0.268 21 E C -1.870 174.720 176.600 -0.015 0.000 0.902 21 E CA -1.156 55.237 56.400 -0.011 0.000 0.779 21 E CB 2.447 32.142 29.700 -0.008 0.000 1.172 21 E HN 0.182 8.533 8.360 -0.015 0.000 0.409 22 A N 1.109 123.919 122.820 -0.016 0.000 2.572 22 A HA 0.643 nan 4.320 nan 0.000 0.295 22 A C -2.520 175.052 177.584 -0.021 0.000 1.072 22 A CA -1.261 50.764 52.037 -0.020 0.000 0.691 22 A CB 3.759 22.746 19.000 -0.022 0.000 1.291 22 A HN 0.829 8.970 8.150 -0.014 0.000 0.404 23 L N -0.135 121.074 121.223 -0.024 0.000 2.326 23 L HA 0.526 nan 4.340 nan 0.000 0.278 23 L C -1.059 175.793 176.870 -0.030 0.000 1.092 23 L CA -1.088 53.736 54.840 -0.026 0.000 0.810 23 L CB 1.831 43.873 42.059 -0.029 0.000 1.153 23 L HN 0.608 8.707 8.230 -0.025 0.116 0.439 24 L N 3.853 125.057 121.223 -0.032 0.000 2.278 24 L HA 0.182 nan 4.340 nan 0.000 0.287 24 L C -1.185 175.663 176.870 -0.037 0.000 1.072 24 L CA -0.155 54.664 54.840 -0.036 0.000 0.819 24 L CB -0.179 41.857 42.059 -0.038 0.000 1.176 24 L HN 0.346 8.559 8.230 -0.029 0.000 0.435 25 D N 4.540 124.918 120.400 -0.037 0.000 2.471 25 D HA 0.279 nan 4.640 nan 0.000 0.245 25 D C 0.443 176.721 176.300 -0.037 0.000 1.116 25 D CA -0.954 53.022 54.000 -0.039 0.000 0.853 25 D CB 2.751 43.528 40.800 -0.038 0.000 1.123 25 D HN 0.625 8.870 8.370 -0.035 0.105 0.540 26 T N 0.857 115.388 114.554 -0.040 0.000 3.088 26 T HA 0.118 nan 4.350 nan 0.000 0.259 26 T C 1.093 175.771 174.700 -0.037 0.000 1.122 26 T CA 1.030 63.109 62.100 -0.035 0.000 1.095 26 T CB -0.209 68.638 68.868 -0.034 0.000 0.930 26 T HN 0.577 8.790 8.240 -0.044 0.000 0.508 27 G N 1.318 110.092 108.800 -0.044 0.000 3.042 27 G HA2 0.097 nan 3.960 nan 0.000 0.212 27 G HA3 0.097 nan 3.960 nan 0.000 0.212 27 G C -1.802 173.073 174.900 -0.042 0.000 1.166 27 G CA -0.565 44.509 45.100 -0.044 0.000 0.767 27 G HN -0.217 8.255 8.290 -0.046 -0.209 0.546 28 A N -0.009 122.787 122.820 -0.039 0.000 2.288 28 A HA 0.314 nan 4.320 nan 0.000 0.320 28 A C -0.802 176.762 177.584 -0.033 0.000 1.217 28 A CA -1.272 50.741 52.037 -0.040 0.000 0.840 28 A CB 1.424 20.400 19.000 -0.039 0.000 1.179 28 A HN -0.816 7.241 8.150 -0.036 0.071 0.504 29 D N 2.791 123.170 120.400 -0.034 0.000 2.289 29 D HA -0.124 nan 4.640 nan 0.000 0.207 29 D C -0.559 175.730 176.300 -0.019 0.000 0.966 29 D CA 1.891 55.876 54.000 -0.024 0.000 0.868 29 D CB 0.563 41.350 40.800 -0.023 0.000 0.943 29 D HN 0.535 8.880 8.370 -0.042 0.000 0.514 30 D N -2.839 117.547 120.400 -0.023 0.000 2.481 30 D HA 0.198 nan 4.640 nan 0.000 0.244 30 D C -0.794 175.496 176.300 -0.017 0.000 1.057 30 D CA -0.866 53.125 54.000 -0.015 0.000 0.848 30 D CB 2.740 43.529 40.800 -0.019 0.000 1.388 30 D HN -0.567 7.735 8.370 -0.031 0.049 0.475 31 T N 3.223 117.772 114.554 -0.008 0.000 2.851 31 T HA 0.132 nan 4.350 nan 0.000 0.298 31 T C -0.673 174.021 174.700 -0.010 0.000 0.977 31 T CA 1.016 63.109 62.100 -0.011 0.000 1.126 31 T CB 0.435 69.300 68.868 -0.004 0.000 0.916 31 T HN 0.469 8.709 8.240 0.000 0.000 0.529 32 V N 6.778 126.681 119.914 -0.019 0.000 2.577 32 V HA 0.726 nan 4.120 nan 0.000 0.303 32 V C -1.816 174.262 176.094 -0.026 0.000 1.042 32 V CA -0.889 61.399 62.300 -0.020 0.000 0.872 32 V CB 2.174 33.980 31.823 -0.028 0.000 0.998 32 V HN 0.632 8.704 8.190 -0.023 0.104 0.423 33 L N 6.055 127.260 121.223 -0.029 0.000 2.346 33 L HA 0.634 nan 4.340 nan 0.000 0.276 33 L C -0.973 175.870 176.870 -0.044 0.000 1.006 33 L CA -1.632 53.184 54.840 -0.040 0.000 0.817 33 L CB 2.536 44.562 42.059 -0.054 0.000 1.272 33 L HN 0.549 8.764 8.230 -0.024 0.000 0.421 34 E N 3.378 123.553 120.200 -0.043 0.000 2.418 34 E HA -0.227 nan 4.350 nan 0.000 0.261 34 E C -0.411 176.155 176.600 -0.057 0.000 1.070 34 E CA 0.099 56.473 56.400 -0.045 0.000 0.931 34 E CB 0.789 30.466 29.700 -0.038 0.000 0.954 34 E HN -0.073 8.597 8.360 -0.040 -0.334 0.439 35 E N 3.495 123.659 120.200 -0.060 0.000 2.975 35 E HA -0.345 nan 4.350 nan 0.000 0.269 35 E C -1.778 174.778 176.600 -0.073 0.000 0.905 35 E CA 1.725 58.083 56.400 -0.071 0.000 0.967 35 E CB -0.046 29.618 29.700 -0.060 0.000 0.925 35 E HN 0.048 8.376 8.360 -0.053 0.000 0.507 36 M N 1.644 121.188 119.600 -0.094 0.000 2.534 36 M HA 0.148 nan 4.480 nan 0.000 0.280 36 M C -0.545 175.686 176.300 -0.115 0.000 1.217 36 M CA -1.111 54.128 55.300 -0.101 0.000 0.893 36 M CB 4.389 36.908 32.600 -0.136 0.000 1.730 36 M HN -0.191 8.034 8.290 -0.108 0.000 0.483 37 S N 3.069 118.716 115.700 -0.088 0.000 2.414 37 S HA 0.061 nan 4.470 nan 0.000 0.290 37 S C -1.228 173.294 174.600 -0.131 0.000 1.160 37 S CA 0.450 58.605 58.200 -0.075 0.000 1.069 37 S CB -0.020 63.158 63.200 -0.036 0.000 1.012 37 S HN 0.390 8.658 8.310 -0.071 0.000 0.510 38 L N 5.894 126.985 121.223 -0.220 0.000 2.346 38 L HA 0.512 nan 4.340 nan 0.000 0.274 38 L C -1.941 174.886 176.870 -0.071 0.000 1.007 38 L CA -3.649 50.996 54.840 -0.324 0.000 0.818 38 L CB 1.643 43.158 42.059 -0.907 0.000 1.284 38 L HN -0.052 8.066 8.230 -0.187 0.000 0.424 39 P HA 0.383 nan 4.420 nan 0.000 0.287 39 P C -1.243 176.242 177.300 0.307 0.000 1.281 39 P CA -0.413 62.776 63.100 0.149 0.000 0.781 39 P CB 0.281 32.030 31.700 0.082 0.000 0.903 40 G N 2.578 111.610 108.800 0.387 0.000 2.337 40 G HA2 -0.183 nan 3.960 nan 0.000 0.298 40 G HA3 -0.183 nan 3.960 nan 0.000 0.298 40 G C -2.615 172.470 174.900 0.309 0.000 1.335 40 G CA 0.036 45.370 45.100 0.390 0.000 0.875 40 G HN -0.307 8.178 8.290 0.325 0.000 0.579 41 R N -2.143 118.363 120.500 0.010 0.000 2.920 41 R HA -0.182 nan 4.340 nan 0.000 0.282 41 R C -2.490 173.692 176.300 -0.197 0.000 0.954 41 R CA 0.342 56.390 56.100 -0.087 0.000 0.659 41 R CB -1.904 28.415 30.300 0.032 0.000 1.559 41 R HN 0.273 8.431 8.270 -0.186 0.000 0.443 42 W N -3.196 117.856 121.300 -0.414 0.000 3.213 42 W HA 0.442 nan 4.660 nan 0.000 0.318 42 W C -1.791 174.552 176.519 -0.294 0.000 1.248 42 W CA -1.568 55.425 57.345 -0.587 0.000 1.187 42 W CB 1.923 30.720 29.460 -1.105 0.000 1.403 42 W HN -0.587 7.032 8.180 -0.934 0.000 0.556 43 K N -1.264 119.173 120.400 0.061 0.000 2.185 43 K HA 0.646 nan 4.320 nan 0.000 0.240 43 K C -1.858 174.944 176.600 0.337 0.000 0.983 43 K CA -3.133 53.182 56.287 0.047 0.000 0.873 43 K CB 0.014 32.506 32.500 -0.014 0.000 1.118 43 K HN 0.513 8.716 8.250 0.090 0.101 0.441 44 P HA 0.539 nan 4.420 nan 0.000 0.278 44 P C -1.495 175.895 177.300 0.150 0.000 1.266 44 P CA -0.963 62.306 63.100 0.282 0.000 0.807 44 P CB 0.896 32.757 31.700 0.269 0.000 1.094 45 K N -1.881 118.592 120.400 0.122 0.000 2.625 45 K HA 0.217 nan 4.320 nan 0.000 0.284 45 K C -2.426 174.232 176.600 0.097 0.000 0.984 45 K CA 0.187 56.531 56.287 0.095 0.000 0.865 45 K CB 3.194 35.739 32.500 0.076 0.000 1.468 45 K HN 0.237 8.559 8.250 0.120 0.000 0.407 46 M N 3.592 123.263 119.600 0.120 0.000 2.393 46 M HA 0.758 nan 4.480 nan 0.000 0.316 46 M C -1.116 175.217 176.300 0.055 0.000 1.087 46 M CA -0.964 54.429 55.300 0.156 0.000 0.937 46 M CB 2.954 35.772 32.600 0.363 0.000 1.668 46 M HN -0.013 8.349 8.290 0.120 0.000 0.438 47 I N -3.063 117.453 120.570 -0.090 0.000 2.910 47 I HA 0.655 nan 4.170 nan 0.000 0.310 47 I C -2.110 173.603 176.117 -0.673 0.000 1.043 47 I CA -2.923 58.213 61.300 -0.273 0.000 1.053 47 I CB 3.765 41.667 38.000 -0.164 0.000 1.242 47 I HN 0.851 9.028 8.210 -0.054 0.000 0.452 48 G N -0.884 107.425 108.800 -0.818 0.000 2.441 48 G HA2 0.651 nan 3.960 nan 0.000 0.334 48 G HA3 0.651 nan 3.960 nan 0.000 0.334 48 G C -1.227 173.447 174.900 -0.378 0.000 1.161 48 G CA -1.093 43.466 45.100 -0.901 0.000 0.935 48 G HN 0.276 8.246 8.290 -0.534 0.000 0.488 49 G N -0.556 108.097 108.800 -0.246 0.000 3.085 49 G HA2 0.458 nan 3.960 nan 0.000 0.264 49 G HA3 0.458 nan 3.960 nan 0.000 0.264 49 G C -1.147 173.707 174.900 -0.078 0.000 1.206 49 G CA -1.075 43.946 45.100 -0.131 0.000 0.809 49 G HN 0.222 8.258 8.290 -0.235 0.113 0.592 50 I N 1.381 121.921 120.570 -0.051 0.000 2.337 50 I HA -0.079 nan 4.170 nan 0.000 0.291 50 I C 0.319 176.430 176.117 -0.011 0.000 1.046 50 I CA 0.663 61.946 61.300 -0.029 0.000 1.324 50 I CB -0.020 37.964 38.000 -0.027 0.000 1.409 50 I HN 0.145 8.324 8.210 -0.050 0.000 0.494 51 G N 7.333 116.137 108.800 0.006 0.000 2.350 51 G HA2 -0.345 nan 3.960 nan 0.000 0.298 51 G HA3 -0.345 nan 3.960 nan 0.000 0.298 51 G C -0.904 174.022 174.900 0.042 0.000 1.037 51 G CA -0.204 44.912 45.100 0.027 0.000 1.074 51 G HN 0.645 8.938 8.290 0.005 0.000 0.511 52 G N -2.365 106.473 108.800 0.062 0.000 2.333 52 G HA2 -0.212 nan 3.960 nan 0.000 0.330 52 G HA3 -0.212 nan 3.960 nan 0.000 0.330 52 G C -2.978 171.994 174.900 0.120 0.000 1.465 52 G CA -0.701 44.483 45.100 0.140 0.000 0.996 52 G HN -0.665 7.646 8.290 0.034 0.000 0.655 53 F N 0.075 120.023 119.950 -0.002 0.000 2.399 53 F HA 0.695 nan 4.527 nan 0.000 0.334 53 F C -0.205 175.594 175.800 -0.001 0.000 1.097 53 F CA -0.818 57.182 58.000 -0.000 0.000 1.076 53 F CB 1.759 40.760 39.000 0.002 0.000 1.162 53 F HN 0.023 8.583 8.300 0.433 0.000 0.495 54 I N -0.899 119.715 120.570 0.074 0.000 2.646 54 I HA 0.419 nan 4.170 nan 0.000 0.299 54 I C -1.410 174.757 176.117 0.083 0.000 1.036 54 I CA -1.753 59.590 61.300 0.072 0.000 1.074 54 I CB 3.499 41.507 38.000 0.013 0.000 1.258 54 I HN 0.761 8.938 8.210 -0.055 0.000 0.430 55 K N 3.738 124.185 120.400 0.079 0.000 2.312 55 K HA 0.268 nan 4.320 nan 0.000 0.287 55 K C -1.591 175.021 176.600 0.021 0.000 1.062 55 K CA 0.332 56.659 56.287 0.066 0.000 0.934 55 K CB 0.134 32.671 32.500 0.061 0.000 1.027 55 K HN 0.156 8.447 8.250 0.068 0.000 0.478 56 V N 5.382 125.308 119.914 0.020 0.000 3.130 56 V HA 0.621 nan 4.120 nan 0.000 0.310 56 V C -2.265 173.820 176.094 -0.014 0.000 1.158 56 V CA -2.209 60.084 62.300 -0.012 0.000 1.029 56 V CB 5.344 37.168 31.823 0.003 0.000 1.057 56 V HN 1.040 9.154 8.190 0.048 0.105 0.436 57 R N -0.133 120.330 120.500 -0.062 0.000 2.670 57 R HA 0.652 nan 4.340 nan 0.000 0.289 57 R C -2.071 174.266 176.300 0.062 0.000 0.965 57 R CA -2.036 54.038 56.100 -0.044 0.000 0.899 57 R CB 2.835 32.842 30.300 -0.488 0.000 1.173 57 R HN 0.639 8.763 8.270 -0.066 0.107 0.456 58 Q N 3.562 123.430 119.800 0.115 0.000 2.331 58 Q HA 0.366 nan 4.340 nan 0.000 0.257 58 Q C -1.335 174.703 176.000 0.064 0.000 0.957 58 Q CA -0.885 54.986 55.803 0.114 0.000 0.923 58 Q CB 1.939 30.733 28.738 0.092 0.000 1.212 58 Q HN 0.930 9.190 8.270 0.188 0.122 0.443 59 Y N 7.649 128.027 120.300 0.129 0.000 2.334 59 Y HA 0.203 nan 4.550 nan 0.000 0.328 59 Y C -1.171 174.778 175.900 0.081 0.000 1.130 59 Y CA 0.012 58.189 58.100 0.128 0.000 1.163 59 Y CB 1.788 40.303 38.460 0.092 0.000 1.207 59 Y HN 0.538 9.050 8.280 0.387 0.000 0.471 60 D N 1.751 122.279 120.400 0.213 0.000 2.340 60 D HA 0.187 nan 4.640 nan 0.000 0.240 60 D C -0.575 175.800 176.300 0.126 0.000 1.001 60 D CA -1.107 52.974 54.000 0.135 0.000 0.888 60 D CB 2.080 42.930 40.800 0.084 0.000 1.310 60 D HN 0.210 8.710 8.370 0.216 0.000 0.474 61 Q N -3.567 116.287 119.800 0.089 0.000 2.493 61 Q HA -0.347 nan 4.340 nan 0.000 0.278 61 Q C -0.397 175.642 176.000 0.066 0.000 1.216 61 Q CA 0.799 56.643 55.803 0.068 0.000 0.875 61 Q CB -2.121 26.651 28.738 0.057 0.000 1.262 61 Q HN 0.533 8.850 8.270 0.079 0.000 0.468 62 I N -0.099 120.511 120.570 0.067 0.000 2.337 62 I HA -0.032 nan 4.170 nan 0.000 0.291 62 I C -0.267 175.864 176.117 0.024 0.000 1.046 62 I CA -2.412 58.913 61.300 0.043 0.000 1.324 62 I CB -0.719 37.301 38.000 0.033 0.000 1.409 62 I HN 0.129 8.383 8.210 0.073 0.000 0.494 63 L N 7.916 129.149 121.223 0.017 0.000 2.500 63 L HA -0.006 nan 4.340 nan 0.000 0.272 63 L C -1.496 175.378 176.870 0.007 0.000 1.149 63 L CA 0.038 54.887 54.840 0.014 0.000 0.897 63 L CB 0.020 42.086 42.059 0.012 0.000 1.178 63 L HN 0.523 8.763 8.230 0.018 0.000 0.473 64 I N 5.948 126.525 120.570 0.012 0.000 2.493 64 I HA 0.425 nan 4.170 nan 0.000 0.298 64 I C -2.742 173.388 176.117 0.022 0.000 0.998 64 I CA -1.990 59.315 61.300 0.008 0.000 1.137 64 I CB 3.753 41.755 38.000 0.004 0.000 1.310 64 I HN 0.697 8.812 8.210 0.018 0.106 0.445 65 E N 8.016 128.229 120.200 0.021 0.000 2.145 65 E HA 0.684 nan 4.350 nan 0.000 0.262 65 E C -1.830 174.797 176.600 0.044 0.000 0.883 65 E CA -1.469 54.955 56.400 0.040 0.000 0.748 65 E CB 2.005 31.721 29.700 0.027 0.000 1.140 65 E HN 0.458 8.824 8.360 0.011 0.000 0.417 69 H N 1.056 120.126 119.070 0.001 0.000 2.727 69 H HA 0.227 nan 4.556 nan 0.000 0.330 69 H C -1.359 173.970 175.328 0.001 0.000 0.986 69 H CA -0.902 55.147 56.048 0.002 0.000 1.251 69 H CB 2.283 32.046 29.762 0.002 0.000 1.493 69 H HN -0.119 8.232 8.280 0.280 0.097 0.515 70 K N 4.301 124.754 120.400 0.089 0.000 2.172 70 K HA 0.517 nan 4.320 nan 0.000 0.276 70 K C -1.500 175.139 176.600 0.065 0.000 1.013 70 K CA -0.280 56.042 56.287 0.059 0.000 0.913 70 K CB 1.271 33.787 32.500 0.026 0.000 1.055 70 K HN 0.583 8.859 8.250 0.043 0.000 0.461 71 A N 4.093 126.943 122.820 0.050 0.000 2.606 71 A HA 0.628 nan 4.320 nan 0.000 0.293 71 A C -2.688 174.914 177.584 0.031 0.000 1.082 71 A CA -1.045 51.017 52.037 0.041 0.000 0.685 71 A CB 3.875 22.899 19.000 0.040 0.000 1.284 71 A HN 0.747 8.923 8.150 0.043 0.000 0.408 72 I N -0.820 119.767 120.570 0.028 0.000 2.656 72 I HA 0.581 nan 4.170 nan 0.000 0.292 72 I C -1.662 174.473 176.117 0.029 0.000 1.144 72 I CA -1.452 59.864 61.300 0.028 0.000 1.038 72 I CB 2.940 40.956 38.000 0.028 0.000 1.244 72 I HN -0.396 8.036 8.210 0.028 -0.205 0.420 73 G N 5.334 114.154 108.800 0.033 0.000 2.570 73 G HA2 0.108 nan 3.960 nan 0.000 0.310 73 G HA3 0.108 nan 3.960 nan 0.000 0.310 73 G C -2.849 172.081 174.900 0.050 0.000 1.266 73 G CA 0.366 45.488 45.100 0.036 0.000 0.825 73 G HN -0.349 7.962 8.290 0.034 0.000 0.483 74 T N 2.735 117.320 114.554 0.052 0.000 2.814 74 T HA 0.261 nan 4.350 nan 0.000 0.297 74 T C -0.817 173.923 174.700 0.067 0.000 0.956 74 T CA 1.328 63.472 62.100 0.072 0.000 1.123 74 T CB -0.391 68.515 68.868 0.063 0.000 0.902 74 T HN -0.145 8.120 8.240 0.043 0.000 0.528 75 V N 3.236 123.206 119.914 0.092 0.000 2.769 75 V HA 0.963 nan 4.120 nan 0.000 0.312 75 V C -1.997 174.169 176.094 0.121 0.000 1.058 75 V CA -2.835 59.508 62.300 0.072 0.000 0.952 75 V CB 2.898 34.735 31.823 0.024 0.000 1.019 75 V HN -0.197 8.074 8.190 0.136 0.000 0.445 76 L N 3.978 125.247 121.223 0.077 0.000 2.322 76 L HA 0.801 nan 4.340 nan 0.000 0.281 76 L C -1.616 175.288 176.870 0.056 0.000 1.014 76 L CA -0.974 53.921 54.840 0.091 0.000 0.815 76 L CB 2.023 44.107 42.059 0.042 0.000 1.247 76 L HN -0.365 7.889 8.230 0.039 0.000 0.421 77 V N 1.690 121.646 119.914 0.070 0.000 2.667 77 V HA 0.954 nan 4.120 nan 0.000 0.308 77 V C -1.730 174.335 176.094 -0.047 0.000 1.048 77 V CA -3.326 58.968 62.300 -0.011 0.000 0.928 77 V CB 3.293 35.083 31.823 -0.054 0.000 1.004 77 V HN 0.671 8.943 8.190 0.136 0.000 0.444 78 G N 1.679 110.448 108.800 -0.052 0.000 2.430 78 G HA2 0.455 nan 3.960 nan 0.000 0.300 78 G HA3 0.455 nan 3.960 nan 0.000 0.300 78 G C -3.691 171.184 174.900 -0.043 0.000 1.330 78 G CA 0.627 45.696 45.100 -0.052 0.000 0.813 78 G HN 0.512 8.773 8.290 -0.048 0.000 0.487 79 P HA 0.208 nan 4.420 nan 0.000 0.226 79 P C -1.677 175.609 177.300 -0.024 0.000 1.832 79 P CA -1.079 62.004 63.100 -0.028 0.000 1.092 79 P CB -1.156 30.531 31.700 -0.021 0.000 1.873 80 T N 2.824 117.361 114.554 -0.028 0.000 2.902 80 T HA 0.372 nan 4.350 nan 0.000 0.283 80 T C -0.932 173.753 174.700 -0.025 0.000 1.009 80 T CA -3.457 58.626 62.100 -0.027 0.000 1.051 80 T CB 1.088 69.937 68.868 -0.031 0.000 0.999 80 T HN -0.373 7.814 8.240 -0.032 0.034 0.474 81 P HA -0.045 nan 4.420 nan 0.000 0.216 81 P C -1.789 175.498 177.300 -0.021 0.000 1.150 81 P CA 1.031 64.119 63.100 -0.020 0.000 0.837 81 P CB 0.287 31.975 31.700 -0.019 0.000 0.786 82 V N -2.910 116.990 119.914 -0.024 0.000 2.891 82 V HA 0.164 nan 4.120 nan 0.000 0.304 82 V C -2.498 173.580 176.094 -0.027 0.000 1.171 82 V CA -1.956 60.330 62.300 -0.024 0.000 0.943 82 V CB 3.288 35.097 31.823 -0.023 0.000 1.037 82 V HN -0.661 7.484 8.190 -0.026 0.029 0.427 83 N N 5.891 124.575 118.700 -0.026 0.000 2.529 83 N HA 0.560 nan 4.740 nan 0.000 0.278 83 N C -1.250 174.243 175.510 -0.028 0.000 1.146 83 N CA 0.330 53.363 53.050 -0.028 0.000 0.980 83 N CB 1.122 39.592 38.487 -0.029 0.000 1.124 83 N HN 0.342 8.708 8.380 -0.024 0.000 0.458 84 I N 2.317 122.870 120.570 -0.028 0.000 2.607 84 I HA 0.543 nan 4.170 nan 0.000 0.290 84 I C -1.602 174.498 176.117 -0.027 0.000 1.129 84 I CA -0.547 60.735 61.300 -0.029 0.000 1.042 84 I CB 3.929 41.910 38.000 -0.032 0.000 1.242 84 I HN 0.612 8.805 8.210 -0.028 0.000 0.421 85 I N 6.568 127.121 120.570 -0.028 0.000 2.354 85 I HA 0.456 nan 4.170 nan 0.000 0.286 85 I C -0.900 175.200 176.117 -0.027 0.000 1.007 85 I CA -2.454 58.830 61.300 -0.026 0.000 1.167 85 I CB -0.382 37.601 38.000 -0.029 0.000 1.320 85 I HN 0.648 8.840 8.210 -0.030 0.000 0.458 86 G N 5.162 113.947 108.800 -0.024 0.000 2.606 86 G HA2 0.582 nan 3.960 nan 0.000 0.262 86 G HA3 0.582 nan 3.960 nan 0.000 0.262 86 G C 0.159 175.047 174.900 -0.019 0.000 1.394 86 G CA -1.390 43.695 45.100 -0.024 0.000 1.044 86 G HN -0.363 7.915 8.290 -0.020 0.000 0.553 87 R N -0.689 119.800 120.500 -0.017 0.000 2.240 87 R HA -0.192 nan 4.340 nan 0.000 0.203 87 R C 2.346 178.642 176.300 -0.007 0.000 1.011 87 R CA 2.897 58.990 56.100 -0.013 0.000 1.007 87 R CB -0.053 30.240 30.300 -0.011 0.000 0.911 87 R HN 0.550 8.808 8.270 -0.019 0.000 0.468 88 N N 0.047 118.744 118.700 -0.005 0.000 2.258 88 N HA -0.333 nan 4.740 nan 0.000 0.187 88 N C 0.846 176.357 175.510 0.002 0.000 1.012 88 N CA 2.872 55.923 53.050 0.001 0.000 0.870 88 N CB -0.599 37.891 38.487 0.006 0.000 0.977 88 N HN -0.481 7.895 8.380 -0.007 0.000 0.434 89 L N -2.501 118.720 121.223 -0.004 0.000 2.500 89 L HA 0.142 nan 4.340 nan 0.000 0.219 89 L C 1.163 178.025 176.870 -0.014 0.000 1.057 89 L CA 0.325 55.162 54.840 -0.004 0.000 0.854 89 L CB 1.283 43.339 42.059 -0.006 0.000 1.078 89 L HN -0.561 7.637 8.230 -0.008 0.027 0.480 90 L N -0.688 120.522 121.223 -0.020 0.000 2.127 90 L HA -0.484 nan 4.340 nan 0.000 0.211 90 L C 1.564 178.422 176.870 -0.020 0.000 1.089 90 L CA 3.986 58.809 54.840 -0.029 0.000 0.757 90 L CB -0.787 41.255 42.059 -0.028 0.000 0.899 90 L HN 0.337 8.556 8.230 -0.019 0.000 0.434 91 T N -5.080 109.468 114.554 -0.009 0.000 3.007 91 T HA -0.221 nan 4.350 nan 0.000 0.270 91 T C 1.369 176.072 174.700 0.005 0.000 1.107 91 T CA 2.603 64.702 62.100 -0.001 0.000 1.118 91 T CB -0.685 68.185 68.868 0.003 0.000 0.889 91 T HN -0.196 8.033 8.240 -0.007 0.007 0.506 92 Q N -0.124 119.679 119.800 0.005 0.000 2.250 92 Q HA -0.101 nan 4.340 nan 0.000 0.200 92 Q C 1.895 177.912 176.000 0.029 0.000 0.941 92 Q CA 1.983 57.797 55.803 0.019 0.000 0.872 92 Q CB 0.761 29.512 28.738 0.022 0.000 0.965 92 Q HN -0.336 7.758 8.270 -0.000 0.176 0.480 93 I N -3.150 117.420 120.570 0.001 0.000 3.001 93 I HA -0.207 nan 4.170 nan 0.000 0.268 93 I C 0.251 176.359 176.117 -0.014 0.000 1.267 93 I CA -0.319 60.965 61.300 -0.028 0.000 1.472 93 I CB 0.128 38.040 38.000 -0.147 0.000 1.089 93 I HN -0.387 7.814 8.210 -0.015 0.000 0.468 94 G N -1.725 107.073 108.800 -0.003 0.000 2.182 94 G HA2 -0.351 nan 3.960 nan 0.000 0.248 94 G HA3 -0.351 nan 3.960 nan 0.000 0.248 94 G C -0.733 174.161 174.900 -0.010 0.000 1.042 94 G CA -0.119 44.984 45.100 0.006 0.000 0.775 94 G HN -0.646 7.554 8.290 -0.005 0.087 0.501 95 A N -1.642 121.162 122.820 -0.026 0.000 2.351 95 A HA 0.204 nan 4.320 nan 0.000 0.257 95 A C -0.325 177.254 177.584 -0.007 0.000 1.087 95 A CA 0.686 52.706 52.037 -0.028 0.000 0.798 95 A CB 0.955 19.929 19.000 -0.042 0.000 1.033 95 A HN -0.061 8.073 8.150 -0.027 0.000 0.488 96 T N 1.799 116.353 114.554 0.001 0.000 2.893 96 T HA 0.226 nan 4.350 nan 0.000 0.293 96 T C -0.765 173.952 174.700 0.028 0.000 1.027 96 T CA -0.048 62.062 62.100 0.015 0.000 0.988 96 T CB 1.431 70.308 68.868 0.014 0.000 1.043 96 T HN 0.101 8.339 8.240 -0.003 0.000 0.461 97 L N 4.621 125.876 121.223 0.052 0.000 2.317 97 L HA 0.401 nan 4.340 nan 0.000 0.281 97 L C -1.086 175.864 176.870 0.132 0.000 1.024 97 L CA -0.409 54.484 54.840 0.089 0.000 0.810 97 L CB 1.703 43.814 42.059 0.088 0.000 1.240 97 L HN 0.210 8.472 8.230 0.054 0.000 0.427 98 N N 3.951 122.735 118.700 0.139 0.000 2.346 98 N HA 0.350 nan 4.740 nan 0.000 0.289 98 N C -1.569 174.070 175.510 0.214 0.000 1.027 98 N CA -0.057 53.053 53.050 0.099 0.000 0.864 98 N CB 1.895 40.404 38.487 0.036 0.000 1.370 98 N HN 0.235 8.688 8.380 0.121 0.000 0.481 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 99 F HN 0.000 8.079 8.300 -0.368 0.000 0.574