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 3em6_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGL DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 0.729 120.538 119.800 0.014 0.000 2.322 2 Q HA 0.670 5.024 4.340 0.022 0.000 0.265 2 Q C -1.088 174.921 176.000 0.016 0.000 0.985 2 Q CA -0.653 55.157 55.803 0.012 0.000 0.849 2 Q CB 1.051 29.799 28.738 0.017 0.000 1.274 2 Q HN 0.385 nan 8.270 nan 0.000 0.449 3 I N 4.152 124.726 120.570 0.006 0.000 2.355 3 I HA 0.256 4.439 4.170 0.022 0.000 0.288 3 I C 0.430 176.544 176.117 -0.005 0.000 0.999 3 I CA -0.749 60.556 61.300 0.010 0.000 1.163 3 I CB 1.704 39.706 38.000 0.003 0.000 1.316 3 I HN 0.703 nan 8.210 nan 0.000 0.454 4 T N 3.720 118.281 114.554 0.010 0.000 2.788 4 T HA 0.423 4.786 4.350 0.022 0.000 0.287 4 T C 0.523 175.182 174.700 -0.069 0.000 1.007 4 T CA -0.511 61.559 62.100 -0.050 0.000 1.005 4 T CB 1.334 70.211 68.868 0.015 0.000 1.012 4 T HN 0.487 nan 8.240 nan 0.000 0.530 5 L N -0.438 120.660 121.223 -0.209 0.000 3.014 5 L HA 0.317 4.670 4.340 0.022 0.000 0.263 5 L C 1.271 178.068 176.870 -0.122 0.000 1.207 5 L CA -0.567 54.182 54.840 -0.153 0.000 1.017 5 L CB -0.196 41.754 42.059 -0.181 0.000 1.360 5 L HN 0.777 nan 8.230 nan 0.000 0.560 6 W N 1.813 123.107 121.300 -0.010 0.000 2.342 6 W HA -0.166 4.507 4.660 0.022 0.000 0.297 6 W C 1.640 178.153 176.519 -0.011 0.000 1.213 6 W CA 0.967 58.306 57.345 -0.011 0.000 1.251 6 W CB -0.001 29.455 29.460 -0.007 0.000 1.136 6 W HN 0.098 nan 8.180 nan 0.000 0.526 7 K N 0.771 121.306 120.400 0.225 0.000 2.306 7 K HA 0.523 4.857 4.320 0.022 0.000 0.236 7 K C -0.267 176.372 176.600 0.065 0.000 1.013 7 K CA -1.011 55.349 56.287 0.122 0.000 0.857 7 K CB 0.278 32.840 32.500 0.103 0.000 1.214 7 K HN -0.057 nan 8.250 nan 0.000 0.449 8 R N 1.972 122.498 120.500 0.042 0.000 2.502 8 R HA 0.087 4.440 4.340 0.022 0.000 0.292 8 R C -1.868 174.444 176.300 0.019 0.000 0.998 8 R CA -1.189 54.924 56.100 0.021 0.000 1.056 8 R CB 0.370 30.679 30.300 0.014 0.000 0.939 8 R HN 0.500 nan 8.270 nan 0.000 0.411 9 P HA 0.028 nan 4.420 nan 0.000 0.241 9 P C -0.674 176.629 177.300 0.005 0.000 1.760 9 P CA 0.253 63.356 63.100 0.006 0.000 1.081 9 P CB 0.043 31.739 31.700 -0.006 0.000 1.975 10 L N 2.720 123.949 121.223 0.010 0.000 2.326 10 L HA 0.447 4.800 4.340 0.022 0.000 0.278 10 L C 0.877 177.753 176.870 0.009 0.000 1.092 10 L CA -0.644 54.201 54.840 0.007 0.000 0.810 10 L CB 1.399 43.463 42.059 0.009 0.000 1.153 10 L HN 0.115 nan 8.230 nan 0.000 0.439 11 V N -1.100 118.818 119.914 0.006 0.000 3.130 11 V HA 0.810 4.943 4.120 0.022 0.000 0.310 11 V C 0.049 176.149 176.094 0.009 0.000 1.158 11 V CA -0.622 61.684 62.300 0.010 0.000 1.029 11 V CB 1.393 33.222 31.823 0.009 0.000 1.057 11 V HN 0.804 nan 8.190 nan 0.000 0.436 12 T N 2.724 117.285 114.554 0.013 0.000 2.749 12 T HA 0.722 5.085 4.350 0.022 0.000 0.295 12 T C -0.141 174.567 174.700 0.013 0.000 0.936 12 T CA -0.137 61.970 62.100 0.011 0.000 1.060 12 T CB -0.161 68.715 68.868 0.012 0.000 0.904 12 T HN 1.363 nan 8.240 nan 0.000 0.500 13 I N -0.847 119.728 120.570 0.008 0.000 2.562 13 I HA 0.932 5.115 4.170 0.022 0.000 0.301 13 I C 0.032 176.151 176.117 0.004 0.000 1.003 13 I CA -1.518 59.787 61.300 0.009 0.000 1.127 13 I CB 1.852 39.855 38.000 0.004 0.000 1.304 13 I HN 0.602 nan 8.210 nan 0.000 0.446 14 R N 5.460 125.963 120.500 0.006 0.000 2.494 14 R HA 0.823 5.176 4.340 0.022 0.000 0.305 14 R C -1.244 175.053 176.300 -0.005 0.000 0.959 14 R CA -0.619 55.480 56.100 -0.001 0.000 0.864 14 R CB 1.600 31.901 30.300 0.002 0.000 1.159 14 R HN 0.768 nan 8.270 nan 0.000 0.446 15 I N 2.512 123.074 120.570 -0.014 0.000 2.563 15 I HA 0.587 4.770 4.170 0.022 0.000 0.285 15 I C 0.706 176.806 176.117 -0.029 0.000 1.123 15 I CA 0.540 61.827 61.300 -0.022 0.000 1.059 15 I CB 0.842 38.823 38.000 -0.032 0.000 1.229 15 I HN 1.312 nan 8.210 nan 0.000 0.442 16 G N 6.417 115.202 108.800 -0.025 0.000 2.583 16 G HA2 -0.296 3.678 3.960 0.022 0.000 0.292 16 G HA3 -0.296 3.678 3.960 0.022 0.000 0.292 16 G C 0.739 175.628 174.900 -0.019 0.000 1.203 16 G CA 0.291 45.377 45.100 -0.024 0.000 0.987 16 G HN 1.351 nan 8.290 nan 0.000 0.554 17 G N 0.135 108.923 108.800 -0.020 0.000 3.088 17 G HA2 0.581 4.555 3.960 0.022 0.000 0.212 17 G HA3 0.581 4.555 3.960 0.022 0.000 0.212 17 G C 0.720 175.610 174.900 -0.017 0.000 1.173 17 G CA 1.957 47.048 45.100 -0.016 0.000 0.779 17 G HN 1.631 nan 8.290 nan 0.000 0.540 18 Q N -0.597 119.190 119.800 -0.022 0.000 2.290 18 Q HA 0.790 5.143 4.340 0.022 0.000 0.259 18 Q C -0.392 175.597 176.000 -0.017 0.000 0.941 18 Q CA -0.288 55.502 55.803 -0.022 0.000 0.912 18 Q CB 0.821 29.541 28.738 -0.031 0.000 1.244 18 Q HN 0.951 nan 8.270 nan 0.000 0.441 19 L N 1.291 122.506 121.223 -0.013 0.000 2.312 19 L HA 0.946 5.299 4.340 0.022 0.000 0.281 19 L C 0.191 177.055 176.870 -0.010 0.000 1.070 19 L CA -0.739 54.095 54.840 -0.009 0.000 0.805 19 L CB 0.614 42.669 42.059 -0.005 0.000 1.174 19 L HN 0.885 nan 8.230 nan 0.000 0.434 20 K N 1.313 121.708 120.400 -0.008 0.000 2.512 20 K HA 0.722 5.056 4.320 0.022 0.000 0.263 20 K C -0.448 176.149 176.600 -0.005 0.000 0.966 20 K CA -0.172 56.110 56.287 -0.009 0.000 0.851 20 K CB 2.059 34.551 32.500 -0.014 0.000 1.395 20 K HN 0.953 nan 8.250 nan 0.000 0.440 21 E N 0.666 120.863 120.200 -0.004 0.000 2.156 21 E HA 0.664 5.027 4.350 0.022 0.000 0.279 21 E C -1.144 175.454 176.600 -0.003 0.000 0.965 21 E CA -0.691 55.708 56.400 -0.002 0.000 0.789 21 E CB 1.674 31.373 29.700 -0.001 0.000 1.098 21 E HN 0.646 nan 8.360 nan 0.000 0.397 22 A N 1.772 124.591 122.820 -0.002 0.000 2.515 22 A HA 0.755 5.089 4.320 0.022 0.000 0.296 22 A C -1.287 176.295 177.584 -0.003 0.000 1.094 22 A CA -0.610 51.425 52.037 -0.004 0.000 0.718 22 A CB 1.523 20.520 19.000 -0.004 0.000 1.307 22 A HN 0.738 nan 8.150 nan 0.000 0.408 23 L N 1.163 122.382 121.223 -0.005 0.000 2.276 23 L HA 0.420 4.773 4.340 0.022 0.000 0.286 23 L C -0.334 176.530 176.870 -0.009 0.000 1.061 23 L CA -0.220 54.616 54.840 -0.007 0.000 0.807 23 L CB 0.677 42.731 42.059 -0.009 0.000 1.177 23 L HN 0.593 nan 8.230 nan 0.000 0.429 24 L N 4.897 126.114 121.223 -0.010 0.000 2.515 24 L HA 0.178 4.531 4.340 0.022 0.000 0.281 24 L C -0.285 176.575 176.870 -0.016 0.000 1.131 24 L CA 0.097 54.928 54.840 -0.014 0.000 0.905 24 L CB 0.024 42.073 42.059 -0.017 0.000 1.246 24 L HN 0.539 nan 8.230 nan 0.000 0.463 25 D N 1.807 122.197 120.400 -0.015 0.000 2.408 25 D HA 0.087 4.741 4.640 0.022 0.000 0.261 25 D C 1.257 177.547 176.300 -0.016 0.000 1.190 25 D CA -0.368 53.622 54.000 -0.017 0.000 0.910 25 D CB 1.314 42.105 40.800 -0.016 0.000 1.097 25 D HN 0.539 nan 8.370 nan 0.000 0.522 26 T N -0.374 114.170 114.554 -0.016 0.000 2.977 26 T HA -0.032 4.331 4.350 0.022 0.000 0.271 26 T C 1.759 176.451 174.700 -0.013 0.000 1.105 26 T CA 0.875 62.967 62.100 -0.012 0.000 1.116 26 T CB -0.012 68.850 68.868 -0.009 0.000 0.878 26 T HN 0.290 nan 8.240 nan 0.000 0.509 27 G N 0.717 109.506 108.800 -0.019 0.000 2.813 27 G HA2 0.459 4.432 3.960 0.022 0.000 0.209 27 G HA3 0.459 4.432 3.960 0.022 0.000 0.209 27 G C 0.482 175.368 174.900 -0.022 0.000 1.150 27 G CA 0.071 45.157 45.100 -0.022 0.000 0.785 27 G HN 0.841 nan 8.290 nan 0.000 0.535 28 A N 0.455 123.264 122.820 -0.018 0.000 2.271 28 A HA 0.537 4.870 4.320 0.022 0.000 0.317 28 A C 0.674 178.252 177.584 -0.009 0.000 1.245 28 A CA -0.474 51.553 52.037 -0.017 0.000 0.857 28 A CB 0.885 19.875 19.000 -0.016 0.000 1.175 28 A HN 0.028 nan 8.150 nan 0.000 0.512 29 D N 0.969 121.364 120.400 -0.007 0.000 2.084 29 D HA -0.064 4.590 4.640 0.022 0.000 0.194 29 D C -0.000 176.304 176.300 0.007 0.000 0.990 29 D CA 1.670 55.671 54.000 0.002 0.000 0.826 29 D CB 0.230 41.034 40.800 0.006 0.000 0.971 29 D HN 0.624 nan 8.370 nan 0.000 0.453 30 D N -0.566 119.840 120.400 0.009 0.000 2.433 30 D HA 0.216 4.869 4.640 0.022 0.000 0.236 30 D C -0.406 175.903 176.300 0.014 0.000 1.026 30 D CA -0.308 53.703 54.000 0.017 0.000 0.884 30 D CB 1.924 42.741 40.800 0.027 0.000 1.384 30 D HN -0.204 nan 8.370 nan 0.000 0.477 31 T N 0.559 115.125 114.554 0.019 0.000 2.901 31 T HA 0.283 4.647 4.350 0.022 0.000 0.301 31 T C -0.143 174.570 174.700 0.021 0.000 1.012 31 T CA -0.119 61.991 62.100 0.016 0.000 1.135 31 T CB 0.824 69.703 68.868 0.018 0.000 0.936 31 T HN 0.119 nan 8.240 nan 0.000 0.539 32 V N 5.927 125.848 119.914 0.012 0.000 2.623 32 V HA 0.637 4.771 4.120 0.022 0.000 0.304 32 V C -1.297 174.798 176.094 0.003 0.000 1.054 32 V CA -0.762 61.546 62.300 0.013 0.000 0.882 32 V CB 1.193 33.022 31.823 0.009 0.000 1.002 32 V HN 0.767 nan 8.190 nan 0.000 0.424 33 L N 4.576 125.799 121.223 0.000 0.000 2.333 33 L HA 0.651 5.004 4.340 0.022 0.000 0.269 33 L C 0.448 177.308 176.870 -0.018 0.000 1.010 33 L CA -0.778 54.054 54.840 -0.013 0.000 0.818 33 L CB 1.993 44.038 42.059 -0.023 0.000 1.306 33 L HN 0.583 nan 8.230 nan 0.000 0.430 34 E N 0.898 121.085 120.200 -0.022 0.000 2.428 34 E HA 0.058 4.421 4.350 0.022 0.000 0.257 34 E C 0.032 176.610 176.600 -0.037 0.000 1.197 34 E CA 0.302 56.687 56.400 -0.025 0.000 0.974 34 E CB 0.592 30.279 29.700 -0.022 0.000 0.976 34 E HN 0.699 nan 8.360 nan 0.000 0.463 35 E N 2.351 122.529 120.200 -0.038 0.000 3.601 35 E HA -0.074 4.289 4.350 0.022 0.000 0.255 35 E C 0.035 176.598 176.600 -0.061 0.000 0.855 35 E CA 1.639 58.010 56.400 -0.048 0.000 0.956 35 E CB -1.095 28.582 29.700 -0.039 0.000 0.892 35 E HN 0.393 nan 8.360 nan 0.000 0.575 36 M N -1.666 117.882 119.600 -0.087 0.000 2.471 36 M HA 0.615 5.109 4.480 0.022 0.000 0.284 36 M C -0.339 175.868 176.300 -0.157 0.000 1.203 36 M CA -0.155 55.081 55.300 -0.108 0.000 0.915 36 M CB 1.623 34.156 32.600 -0.112 0.000 1.734 36 M HN 0.444 nan 8.290 nan 0.000 0.485 37 N N 3.452 122.072 118.700 -0.134 0.000 3.083 37 N HA 0.578 5.331 4.740 0.022 0.000 0.260 37 N C -0.751 174.653 175.510 -0.177 0.000 1.163 37 N CA -0.468 52.505 53.050 -0.128 0.000 1.060 37 N CB -0.031 38.419 38.487 -0.062 0.000 1.345 37 N HN 0.626 nan 8.380 nan 0.000 0.515 38 L N 0.721 121.718 121.223 -0.377 0.000 2.464 38 L HA 0.442 4.795 4.340 0.022 0.000 0.264 38 L C -1.468 175.294 176.870 -0.180 0.000 1.199 38 L CA -1.447 53.128 54.840 -0.441 0.000 0.818 38 L CB 0.853 42.327 42.059 -0.975 0.000 1.102 38 L HN 0.431 nan 8.230 nan 0.000 0.473 39 P HA 0.464 nan 4.420 nan 0.000 0.281 39 P C -0.175 177.262 177.300 0.228 0.000 1.264 39 P CA 0.009 63.166 63.100 0.094 0.000 0.824 39 P CB 1.470 33.200 31.700 0.052 0.000 1.092 40 G N -1.370 107.577 108.800 0.245 0.000 2.710 40 G HA2 0.287 4.260 3.960 0.022 0.000 0.668 40 G HA3 0.287 4.260 3.960 0.022 0.000 0.668 40 G C -0.374 174.708 174.900 0.303 0.000 1.320 40 G CA -0.282 44.960 45.100 0.237 0.000 0.860 40 G HN 0.700 nan 8.290 nan 0.000 0.538 41 K N -0.111 120.380 120.400 0.153 0.000 2.295 41 K HA 0.647 4.980 4.320 0.022 0.000 0.270 41 K C 0.466 177.070 176.600 0.006 0.000 1.011 41 K CA 0.873 57.164 56.287 0.006 0.000 0.953 41 K CB 0.443 32.902 32.500 -0.069 0.000 0.956 41 K HN 1.874 nan 8.250 nan 0.000 0.477 42 W N -2.021 119.126 121.300 -0.255 0.000 3.083 42 W HA 0.727 5.397 4.660 0.017 0.000 0.333 42 W C -0.451 175.918 176.519 -0.249 0.000 1.217 42 W CA -0.901 56.176 57.345 -0.446 0.000 1.170 42 W CB 0.504 29.362 29.460 -1.005 0.000 1.437 42 W HN 0.815 nan 8.180 nan 0.000 0.557 43 K N 1.912 122.336 120.400 0.039 0.000 2.270 43 K HA 0.691 5.024 4.320 0.022 0.000 0.255 43 K C -2.991 173.739 176.600 0.218 0.000 0.936 43 K CA -1.705 54.592 56.287 0.017 0.000 0.809 43 K CB 0.875 33.366 32.500 -0.015 0.000 1.131 43 K HN 0.276 nan 8.250 nan 0.000 0.427 44 P HA 0.260 nan 4.420 nan 0.000 0.269 44 P C -0.800 176.571 177.300 0.119 0.000 1.209 44 P CA -0.139 63.096 63.100 0.226 0.000 0.776 44 P CB 0.610 32.420 31.700 0.185 0.000 0.876 45 K N 1.918 122.382 120.400 0.107 0.000 2.551 45 K HA 0.545 4.878 4.320 0.022 0.000 0.269 45 K C -1.457 175.204 176.600 0.101 0.000 0.949 45 K CA -0.686 55.654 56.287 0.088 0.000 0.849 45 K CB 1.341 33.892 32.500 0.085 0.000 1.411 45 K HN 0.300 nan 8.250 nan 0.000 0.432 46 M N 4.929 124.603 119.600 0.123 0.000 2.243 46 M HA 0.433 4.926 4.480 0.022 0.000 0.324 46 M C -0.456 176.044 176.300 0.335 0.000 1.031 46 M CA -0.750 54.676 55.300 0.210 0.000 0.949 46 M CB 1.031 33.713 32.600 0.137 0.000 1.615 46 M HN 0.593 nan 8.290 nan 0.000 0.430 47 I N -0.361 120.385 120.570 0.294 0.000 2.569 47 I HA 0.961 5.144 4.170 0.022 0.000 0.296 47 I C -0.014 175.950 176.117 -0.255 0.000 1.028 47 I CA -0.800 60.564 61.300 0.107 0.000 1.082 47 I CB 2.253 40.268 38.000 0.026 0.000 1.264 47 I HN 0.647 nan 8.210 nan 0.000 0.429 48 G N 2.719 111.070 108.800 -0.747 0.000 2.415 48 G HA2 0.733 4.706 3.960 0.022 0.000 0.327 48 G HA3 0.733 4.706 3.960 0.022 0.000 0.327 48 G C -0.546 174.028 174.900 -0.544 0.000 1.182 48 G CA -0.567 43.754 45.100 -1.298 0.000 0.924 48 G HN 1.074 nan 8.290 nan 0.000 0.470 49 G N 0.139 108.708 108.800 -0.385 0.000 3.135 49 G HA2 0.527 4.500 3.960 0.022 0.000 0.278 49 G HA3 0.527 4.500 3.960 0.022 0.000 0.278 49 G C -0.325 174.484 174.900 -0.152 0.000 1.302 49 G CA -1.123 43.852 45.100 -0.207 0.000 0.880 49 G HN 0.691 nan 8.290 nan 0.000 0.574 50 L N 1.099 122.266 121.223 -0.093 0.000 2.601 50 L HA 0.258 4.611 4.340 0.022 0.000 0.277 50 L C 1.677 178.517 176.870 -0.050 0.000 1.219 50 L CA 1.615 56.419 54.840 -0.059 0.000 0.915 50 L CB 0.170 42.204 42.059 -0.041 0.000 1.160 50 L HN 1.259 nan 8.230 nan 0.000 0.494 51 G N 1.740 110.522 108.800 -0.030 0.000 2.217 51 G HA2 -0.038 3.935 3.960 0.022 0.000 0.246 51 G HA3 -0.038 3.935 3.960 0.022 0.000 0.246 51 G C 0.519 175.424 174.900 0.008 0.000 0.990 51 G CA -0.141 44.954 45.100 -0.009 0.000 0.627 51 G HN 1.512 nan 8.290 nan 0.000 0.522 52 G N -1.364 107.427 108.800 -0.015 0.000 2.306 52 G HA2 0.389 4.362 3.960 0.022 0.000 0.262 52 G HA3 0.389 4.362 3.960 0.022 0.000 0.262 52 G C -0.600 174.281 174.900 -0.032 0.000 1.263 52 G CA -0.162 44.973 45.100 0.057 0.000 1.088 52 G HN 1.064 nan 8.290 nan 0.000 0.489 53 F N 0.894 120.847 119.950 0.005 0.000 2.470 53 F HA 0.792 5.331 4.527 0.021 0.000 0.329 53 F C 1.049 176.852 175.800 0.006 0.000 1.072 53 F CA -0.314 57.690 58.000 0.006 0.000 0.989 53 F CB 1.738 40.743 39.000 0.008 0.000 1.193 53 F HN 0.621 nan 8.300 nan 0.000 0.481 54 I N -1.067 119.601 120.570 0.164 0.000 2.740 54 I HA 0.827 5.010 4.170 0.022 0.000 0.303 54 I C -0.559 175.631 176.117 0.121 0.000 1.044 54 I CA -1.171 60.196 61.300 0.110 0.000 1.064 54 I CB 1.436 39.464 38.000 0.048 0.000 1.249 54 I HN 0.510 nan 8.210 nan 0.000 0.433 55 K N 4.370 124.821 120.400 0.085 0.000 2.234 55 K HA 0.753 5.086 4.320 0.022 0.000 0.282 55 K C -0.479 176.149 176.600 0.048 0.000 1.039 55 K CA -0.047 56.284 56.287 0.074 0.000 0.928 55 K CB 0.989 33.524 32.500 0.058 0.000 1.039 55 K HN 1.028 nan 8.250 nan 0.000 0.470 56 V N -1.560 118.385 119.914 0.052 0.000 3.141 56 V HA 0.740 4.873 4.120 0.022 0.000 0.312 56 V C -0.572 175.534 176.094 0.020 0.000 1.157 56 V CA -1.459 60.857 62.300 0.027 0.000 1.041 56 V CB 2.058 33.906 31.823 0.041 0.000 1.071 56 V HN 0.830 nan 8.190 nan 0.000 0.441 57 R N 1.440 121.920 120.500 -0.033 0.000 2.338 57 R HA 0.479 4.832 4.340 0.022 0.000 0.317 57 R C -0.680 175.620 176.300 0.001 0.000 0.968 57 R CA -0.451 55.597 56.100 -0.088 0.000 0.849 57 R CB 1.833 31.821 30.300 -0.520 0.000 1.128 57 R HN 0.893 nan 8.270 nan 0.000 0.448 58 Q N 3.439 123.260 119.800 0.035 0.000 2.314 58 Q HA 0.160 4.513 4.340 0.022 0.000 0.257 58 Q C -1.401 174.590 176.000 -0.014 0.000 0.975 58 Q CA -0.280 55.558 55.803 0.058 0.000 0.933 58 Q CB 0.572 29.350 28.738 0.067 0.000 1.195 58 Q HN 0.507 nan 8.270 nan 0.000 0.426 59 Y N 2.774 123.144 120.300 0.116 0.000 2.331 59 Y HA 0.293 4.854 4.550 0.018 0.000 0.338 59 Y C -0.171 175.775 175.900 0.078 0.000 0.992 59 Y CA -0.775 57.395 58.100 0.118 0.000 1.121 59 Y CB 1.384 39.893 38.460 0.081 0.000 1.184 59 Y HN 0.606 nan 8.280 nan 0.000 0.469 60 D N 2.368 122.885 120.400 0.196 0.000 2.277 60 D HA 0.152 4.805 4.640 0.022 0.000 0.250 60 D C -0.208 176.160 176.300 0.115 0.000 1.032 60 D CA -0.197 53.878 54.000 0.125 0.000 0.947 60 D CB 0.955 41.804 40.800 0.081 0.000 1.159 60 D HN 0.445 nan 8.370 nan 0.000 0.460 61 Q N 0.178 120.026 119.800 0.080 0.000 2.439 61 Q HA -0.171 4.182 4.340 0.022 0.000 0.325 61 Q C -0.679 175.360 176.000 0.064 0.000 1.372 61 Q CA 0.638 56.479 55.803 0.063 0.000 0.909 61 Q CB -1.057 27.713 28.738 0.054 0.000 1.167 61 Q HN 0.366 nan 8.270 nan 0.000 0.418 62 I N 1.442 122.050 120.570 0.063 0.000 2.315 62 I HA 0.273 4.456 4.170 0.022 0.000 0.291 62 I C -1.880 174.253 176.117 0.027 0.000 1.006 62 I CA -2.544 58.782 61.300 0.043 0.000 1.265 62 I CB 0.921 38.943 38.000 0.038 0.000 1.387 62 I HN -0.107 nan 8.210 nan 0.000 0.475 63 P HA 0.234 nan 4.420 nan 0.000 0.271 63 P C -0.645 176.661 177.300 0.009 0.000 1.220 63 P CA -0.043 63.067 63.100 0.016 0.000 0.768 63 P CB 0.871 32.578 31.700 0.012 0.000 0.848 64 V N 2.874 122.797 119.914 0.015 0.000 2.789 64 V HA 0.360 4.493 4.120 0.022 0.000 0.311 64 V C -0.113 175.994 176.094 0.023 0.000 1.073 64 V CA -0.653 61.655 62.300 0.013 0.000 0.921 64 V CB 2.302 34.133 31.823 0.013 0.000 1.009 64 V HN 0.465 nan 8.190 nan 0.000 0.426 65 E N 3.651 123.864 120.200 0.022 0.000 2.129 65 E HA 0.611 4.974 4.350 0.022 0.000 0.268 65 E C -1.502 175.124 176.600 0.044 0.000 0.900 65 E CA -0.494 55.927 56.400 0.036 0.000 0.755 65 E CB 1.363 31.077 29.700 0.024 0.000 1.117 65 E HN 0.618 nan 8.360 nan 0.000 0.410 66 I N 4.048 124.661 120.570 0.071 0.000 2.411 66 I HA 0.184 4.367 4.170 0.022 0.000 0.284 66 I C -0.140 176.046 176.117 0.116 0.000 1.012 66 I CA -0.831 60.506 61.300 0.062 0.000 1.119 66 I CB 1.375 39.392 38.000 0.029 0.000 1.261 66 I HN 0.707 nan 8.210 nan 0.000 0.448 67 C N 5.420 124.779 119.300 0.098 0.000 4.167 67 C HA -0.153 4.320 4.460 0.022 0.000 0.302 67 C C 1.643 176.775 174.990 0.237 0.000 1.384 67 C CA 0.688 59.789 59.018 0.140 0.000 2.041 67 C CB -2.546 25.264 27.740 0.116 0.000 1.303 67 C HN 1.319 nan 8.230 nan 0.000 0.718 68 G N -0.907 107.963 108.800 0.117 0.000 2.184 68 G HA2 -0.267 3.706 3.960 0.022 0.000 0.264 68 G HA3 -0.267 3.706 3.960 0.022 0.000 0.264 68 G C -0.313 174.542 174.900 -0.076 0.000 0.975 68 G CA 0.790 45.896 45.100 0.010 0.000 0.642 68 G HN 0.925 nan 8.290 nan 0.000 0.536 69 H N 1.081 120.153 119.070 0.002 0.000 2.556 69 H HA 0.631 5.193 4.556 0.010 0.000 0.310 69 H C 0.677 176.007 175.328 0.003 0.000 1.057 69 H CA 0.493 56.542 56.048 0.003 0.000 1.264 69 H CB 0.982 30.746 29.762 0.003 0.000 1.404 69 H HN 0.609 nan 8.280 nan 0.000 0.462 70 K N 2.540 122.982 120.400 0.071 0.000 2.379 70 K HA 0.520 4.853 4.320 0.022 0.000 0.284 70 K C -0.355 176.281 176.600 0.061 0.000 1.044 70 K CA -0.284 56.032 56.287 0.049 0.000 0.974 70 K CB 0.555 33.067 32.500 0.020 0.000 0.962 70 K HN 0.430 nan 8.250 nan 0.000 0.474 71 V N 2.015 121.958 119.914 0.049 0.000 3.130 71 V HA 0.770 4.903 4.120 0.022 0.000 0.310 71 V C -1.111 175.001 176.094 0.031 0.000 1.158 71 V CA -0.858 61.468 62.300 0.042 0.000 1.029 71 V CB 2.122 33.970 31.823 0.041 0.000 1.057 71 V HN 0.913 nan 8.190 nan 0.000 0.436 72 I N 1.288 121.875 120.570 0.029 0.000 2.610 72 I HA 0.807 4.990 4.170 0.022 0.000 0.289 72 I C -0.298 175.838 176.117 0.031 0.000 1.163 72 I CA 0.372 61.689 61.300 0.029 0.000 1.044 72 I CB 1.704 39.720 38.000 0.028 0.000 1.251 72 I HN 0.841 nan 8.210 nan 0.000 0.424 73 G N 3.760 112.581 108.800 0.036 0.000 2.428 73 G HA2 0.267 4.240 3.960 0.022 0.000 0.305 73 G HA3 0.267 4.240 3.960 0.022 0.000 0.305 73 G C -1.282 173.652 174.900 0.055 0.000 1.260 73 G CA -0.509 44.615 45.100 0.041 0.000 0.853 73 G HN 0.431 nan 8.290 nan 0.000 0.480 74 T N 0.352 114.941 114.554 0.058 0.000 2.901 74 T HA 0.488 4.851 4.350 0.022 0.000 0.301 74 T C -0.221 174.525 174.700 0.078 0.000 1.012 74 T CA 0.170 62.316 62.100 0.077 0.000 1.135 74 T CB 1.156 70.064 68.868 0.068 0.000 0.936 74 T HN 0.568 nan 8.240 nan 0.000 0.539 75 V N 5.356 125.337 119.914 0.112 0.000 2.483 75 V HA 0.393 4.526 4.120 0.022 0.000 0.297 75 V C -0.099 176.086 176.094 0.150 0.000 1.027 75 V CA -0.876 61.483 62.300 0.098 0.000 0.855 75 V CB 1.515 33.374 31.823 0.060 0.000 0.995 75 V HN 0.711 nan 8.190 nan 0.000 0.424 76 L N 5.102 126.387 121.223 0.104 0.000 2.334 76 L HA 0.695 5.048 4.340 0.022 0.000 0.277 76 L C -0.567 176.356 176.870 0.087 0.000 1.075 76 L CA -0.667 54.237 54.840 0.107 0.000 0.804 76 L CB 1.590 43.690 42.059 0.067 0.000 1.174 76 L HN 0.334 nan 8.230 nan 0.000 0.438 77 V N 1.648 121.621 119.914 0.097 0.000 2.577 77 V HA 0.934 5.068 4.120 0.022 0.000 0.303 77 V C 0.237 176.334 176.094 0.004 0.000 1.042 77 V CA -0.292 62.034 62.300 0.043 0.000 0.872 77 V CB 1.470 33.323 31.823 0.051 0.000 0.998 77 V HN 1.024 nan 8.190 nan 0.000 0.423 78 G N 4.816 113.610 108.800 -0.010 0.000 2.342 78 G HA2 0.459 4.432 3.960 0.022 0.000 0.297 78 G HA3 0.459 4.432 3.960 0.022 0.000 0.297 78 G C -3.177 171.716 174.900 -0.012 0.000 1.313 78 G CA -0.532 44.559 45.100 -0.015 0.000 0.830 78 G HN 0.406 nan 8.290 nan 0.000 0.506 79 P HA 0.188 nan 4.420 nan 0.000 0.226 79 P C 0.263 177.560 177.300 -0.005 0.000 1.783 79 P CA 0.250 63.345 63.100 -0.007 0.000 0.980 79 P CB -0.130 31.569 31.700 -0.002 0.000 1.967 80 T N 2.423 116.973 114.554 -0.008 0.000 2.884 80 T HA 0.205 4.569 4.350 0.022 0.000 0.298 80 T C -0.961 173.733 174.700 -0.010 0.000 0.998 80 T CA -1.676 60.418 62.100 -0.010 0.000 1.124 80 T CB 0.527 69.389 68.868 -0.010 0.000 0.931 80 T HN 0.109 nan 8.240 nan 0.000 0.531 81 P HA 0.084 nan 4.420 nan 0.000 0.223 81 P C -0.172 177.122 177.300 -0.010 0.000 1.151 81 P CA 0.452 63.546 63.100 -0.010 0.000 0.787 81 P CB 0.214 31.908 31.700 -0.010 0.000 0.788 82 V N 0.346 120.254 119.914 -0.011 0.000 2.888 82 V HA 0.249 4.382 4.120 0.022 0.000 0.309 82 V C -0.228 175.860 176.094 -0.011 0.000 1.114 82 V CA -1.070 61.224 62.300 -0.010 0.000 0.940 82 V CB 2.066 33.883 31.823 -0.010 0.000 1.021 82 V HN -0.109 nan 8.190 nan 0.000 0.426 83 N N 3.093 121.787 118.700 -0.010 0.000 2.483 83 N HA 0.447 5.200 4.740 0.022 0.000 0.264 83 N C -0.797 174.708 175.510 -0.009 0.000 1.197 83 N CA 0.238 53.282 53.050 -0.010 0.000 0.927 83 N CB 1.132 39.613 38.487 -0.010 0.000 1.065 83 N HN 0.546 nan 8.380 nan 0.000 0.461 84 I N 3.052 123.617 120.570 -0.008 0.000 2.447 84 I HA 0.256 4.440 4.170 0.022 0.000 0.287 84 I C -0.334 175.780 176.117 -0.005 0.000 1.023 84 I CA -0.721 60.574 61.300 -0.008 0.000 1.083 84 I CB 1.741 39.734 38.000 -0.010 0.000 1.245 84 I HN 0.168 nan 8.210 nan 0.000 0.434 85 I N 5.628 126.195 120.570 -0.006 0.000 2.301 85 I HA 0.316 4.499 4.170 0.022 0.000 0.292 85 I C 0.936 177.049 176.117 -0.005 0.000 1.046 85 I CA 0.087 61.384 61.300 -0.004 0.000 1.282 85 I CB 0.379 38.375 38.000 -0.006 0.000 1.409 85 I HN 0.600 nan 8.210 nan 0.000 0.484 86 G N 5.730 114.529 108.800 -0.001 0.000 2.522 86 G HA2 0.353 4.326 3.960 0.022 0.000 0.304 86 G HA3 0.353 4.326 3.960 0.022 0.000 0.304 86 G C 0.938 175.837 174.900 -0.001 0.000 1.210 86 G CA -0.541 44.558 45.100 -0.002 0.000 0.960 86 G HN 0.578 nan 8.290 nan 0.000 0.497 87 R N 0.121 120.620 120.500 -0.001 0.000 2.127 87 R HA -0.161 4.192 4.340 0.022 0.000 0.238 87 R C 2.462 178.763 176.300 0.002 0.000 1.134 87 R CA 1.571 57.670 56.100 -0.001 0.000 0.975 87 R CB -0.191 30.109 30.300 0.000 0.000 0.865 87 R HN 0.737 nan 8.270 nan 0.000 0.447 88 N N 0.814 119.518 118.700 0.008 0.000 2.205 88 N HA -0.192 4.561 4.740 0.022 0.000 0.186 88 N C 1.317 176.834 175.510 0.011 0.000 1.015 88 N CA 1.478 54.535 53.050 0.012 0.000 0.862 88 N CB -0.080 38.419 38.487 0.019 0.000 0.986 88 N HN 0.165 nan 8.380 nan 0.000 0.429 89 L N 0.217 121.445 121.223 0.008 0.000 2.470 89 L HA 0.317 4.670 4.340 0.022 0.000 0.219 89 L C 2.415 179.282 176.870 -0.005 0.000 1.071 89 L CA 0.272 55.116 54.840 0.006 0.000 0.850 89 L CB -0.722 41.342 42.059 0.008 0.000 1.040 89 L HN 0.047 nan 8.230 nan 0.000 0.475 90 L N -0.436 120.781 121.223 -0.010 0.000 2.131 90 L HA -0.195 4.158 4.340 0.022 0.000 0.210 90 L C 2.464 179.320 176.870 -0.023 0.000 1.092 90 L CA 1.754 56.581 54.840 -0.022 0.000 0.759 90 L CB -0.987 41.061 42.059 -0.019 0.000 0.903 90 L HN 0.402 nan 8.230 nan 0.000 0.435 91 T N -3.396 111.151 114.554 -0.012 0.000 2.833 91 T HA -0.225 4.138 4.350 0.022 0.000 0.269 91 T C 1.723 176.419 174.700 -0.007 0.000 1.054 91 T CA 0.988 63.083 62.100 -0.009 0.000 1.135 91 T CB -0.277 68.590 68.868 -0.001 0.000 0.869 91 T HN 0.398 nan 8.240 nan 0.000 0.466 92 Q N 0.860 120.658 119.800 -0.003 0.000 2.378 92 Q HA 0.196 4.549 4.340 0.022 0.000 0.205 92 Q C 2.120 178.122 176.000 0.004 0.000 0.954 92 Q CA 0.859 56.666 55.803 0.007 0.000 0.901 92 Q CB -0.354 28.394 28.738 0.016 0.000 0.981 92 Q HN 0.850 nan 8.270 nan 0.000 0.483 93 I N -4.206 116.346 120.570 -0.030 0.000 3.904 93 I HA 0.403 4.586 4.170 0.022 0.000 0.333 93 I C 0.723 176.784 176.117 -0.094 0.000 1.361 93 I CA 0.188 61.435 61.300 -0.089 0.000 1.116 93 I CB -0.019 37.864 38.000 -0.195 0.000 1.028 93 I HN 0.070 nan 8.210 nan 0.000 0.398 94 G N 1.729 110.503 108.800 -0.044 0.000 2.273 94 G HA2 -0.320 3.653 3.960 0.022 0.000 0.280 94 G HA3 -0.320 3.653 3.960 0.022 0.000 0.280 94 G C 0.197 175.070 174.900 -0.045 0.000 1.047 94 G CA 0.203 45.283 45.100 -0.034 0.000 0.869 94 G HN 0.621 nan 8.290 nan 0.000 0.502 95 C N 1.860 121.130 119.300 -0.050 0.000 2.576 95 C HA 0.772 5.245 4.460 0.022 0.000 0.401 95 C C 1.218 176.193 174.990 -0.026 0.000 1.314 95 C CA 0.594 59.585 59.018 -0.046 0.000 1.855 95 C CB -0.561 27.150 27.740 -0.048 0.000 2.537 95 C HN 0.985 nan 8.230 nan 0.000 0.578 96 T N 4.684 119.225 114.554 -0.021 0.000 2.924 96 T HA 0.618 4.981 4.350 0.022 0.000 0.291 96 T C -0.716 173.985 174.700 0.002 0.000 1.045 96 T CA -0.814 61.280 62.100 -0.010 0.000 1.015 96 T CB 1.049 69.908 68.868 -0.015 0.000 1.103 96 T HN 0.584 nan 8.240 nan 0.000 0.496 97 L N 2.008 123.243 121.223 0.020 0.000 2.312 97 L HA 0.536 4.889 4.340 0.022 0.000 0.281 97 L C -0.358 176.552 176.870 0.065 0.000 1.070 97 L CA -0.718 54.157 54.840 0.059 0.000 0.805 97 L CB 0.842 42.959 42.059 0.098 0.000 1.174 97 L HN 0.739 nan 8.230 nan 0.000 0.434 98 N N 3.357 122.114 118.700 0.096 0.000 2.371 98 N HA 0.726 5.479 4.740 0.022 0.000 0.291 98 N C -1.169 174.445 175.510 0.172 0.000 1.053 98 N CA -0.496 52.581 53.050 0.045 0.000 0.870 98 N CB 1.976 40.466 38.487 0.005 0.000 1.503 98 N HN 0.423 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.539 4.527 0.021 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574