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 3ekp_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIVGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.293 177.300 -0.011 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.704 31.700 0.007 0.000 0.726 2 Q N 0.800 120.590 119.800 -0.015 0.000 2.314 2 Q HA 0.627 4.967 4.340 0.000 0.000 0.259 2 Q C -0.914 175.048 176.000 -0.063 0.000 0.951 2 Q CA -0.586 55.200 55.803 -0.029 0.000 0.909 2 Q CB 0.757 29.488 28.738 -0.012 0.000 1.236 2 Q HN 0.355 nan 8.270 nan 0.000 0.444 3 I N 4.339 124.858 120.570 -0.085 0.000 2.339 3 I HA 0.266 4.436 4.170 0.000 0.000 0.290 3 I C 0.481 176.480 176.117 -0.197 0.000 0.994 3 I CA -0.768 60.449 61.300 -0.138 0.000 1.191 3 I CB 1.574 39.506 38.000 -0.115 0.000 1.343 3 I HN 0.706 nan 8.210 nan 0.000 0.458 4 T N 3.638 117.982 114.554 -0.350 0.000 2.816 4 T HA 0.502 4.852 4.350 0.000 0.000 0.282 4 T C 0.489 174.884 174.700 -0.509 0.000 0.993 4 T CA -0.598 61.181 62.100 -0.535 0.000 0.994 4 T CB 1.661 69.807 68.868 -1.202 0.000 1.025 4 T HN 0.508 nan 8.240 nan 0.000 0.529 5 L N -0.214 120.770 121.223 -0.398 0.000 3.069 5 L HA 0.316 4.656 4.340 0.000 0.000 0.271 5 L C 1.254 178.082 176.870 -0.070 0.000 1.201 5 L CA -0.606 54.115 54.840 -0.198 0.000 1.015 5 L CB -0.060 41.949 42.059 -0.084 0.000 1.371 5 L HN 0.920 nan 8.230 nan 0.000 0.574 6 W N 0.347 121.636 121.300 -0.017 0.000 2.584 6 W HA 0.238 4.898 4.660 -0.000 0.000 0.264 6 W C 0.865 177.375 176.519 -0.015 0.000 1.264 6 W CA 0.421 57.755 57.345 -0.017 0.000 1.306 6 W CB -0.660 28.792 29.460 -0.014 0.000 1.110 6 W HN -0.102 nan 8.180 nan 0.000 0.606 7 K N 1.676 122.014 120.400 -0.104 0.000 2.306 7 K HA 0.596 4.916 4.320 0.000 0.000 0.236 7 K C -0.187 176.350 176.600 -0.105 0.000 1.013 7 K CA -1.378 54.878 56.287 -0.051 0.000 0.857 7 K CB 0.319 32.789 32.500 -0.049 0.000 1.214 7 K HN 0.159 nan 8.250 nan 0.000 0.449 8 R N 1.820 122.284 120.500 -0.061 0.000 2.585 8 R HA 0.104 4.444 4.340 0.000 0.000 0.275 8 R C -1.889 174.357 176.300 -0.089 0.000 1.018 8 R CA -1.132 54.930 56.100 -0.063 0.000 1.072 8 R CB 0.442 30.718 30.300 -0.039 0.000 0.953 8 R HN 0.503 nan 8.270 nan 0.000 0.419 9 P HA 0.075 nan 4.420 nan 0.000 0.237 9 P C -0.611 176.647 177.300 -0.071 0.000 1.788 9 P CA 0.160 63.201 63.100 -0.099 0.000 1.061 9 P CB 0.111 31.755 31.700 -0.094 0.000 1.967 10 I N 3.521 124.052 120.570 -0.065 0.000 2.365 10 I HA 0.254 4.424 4.170 0.000 0.000 0.291 10 I C 1.048 177.139 176.117 -0.043 0.000 1.004 10 I CA -0.693 60.579 61.300 -0.046 0.000 1.311 10 I CB 1.591 39.569 38.000 -0.038 0.000 1.401 10 I HN 0.059 nan 8.210 nan 0.000 0.491 11 V N 2.940 122.834 119.914 -0.033 0.000 3.158 11 V HA 0.667 4.787 4.120 0.000 0.000 0.311 11 V C -0.063 176.021 176.094 -0.017 0.000 1.181 11 V CA -0.662 61.623 62.300 -0.025 0.000 1.054 11 V CB 1.830 33.639 31.823 -0.024 0.000 1.085 11 V HN 0.680 nan 8.190 nan 0.000 0.446 12 T N 3.488 118.037 114.554 -0.010 0.000 2.806 12 T HA 0.702 5.052 4.350 0.000 0.000 0.290 12 T C -0.043 174.656 174.700 -0.001 0.000 0.966 12 T CA 0.068 62.164 62.100 -0.006 0.000 1.060 12 T CB 0.470 69.336 68.868 -0.004 0.000 0.927 12 T HN 0.912 nan 8.240 nan 0.000 0.485 13 I N 0.301 120.869 120.570 -0.004 0.000 2.957 13 I HA 0.813 4.983 4.170 0.000 0.000 0.310 13 I C -0.522 175.592 176.117 -0.005 0.000 1.063 13 I CA -1.554 59.745 61.300 -0.001 0.000 1.033 13 I CB 2.296 40.293 38.000 -0.005 0.000 1.230 13 I HN 0.411 nan 8.210 nan 0.000 0.447 14 R N 3.721 124.219 120.500 -0.004 0.000 2.513 14 R HA 0.806 5.146 4.340 0.000 0.000 0.301 14 R C -1.917 174.375 176.300 -0.013 0.000 0.968 14 R CA -0.653 55.441 56.100 -0.009 0.000 0.872 14 R CB 2.044 32.340 30.300 -0.006 0.000 1.177 14 R HN 0.918 nan 8.270 nan 0.000 0.444 15 I N 2.659 123.216 120.570 -0.021 0.000 2.722 15 I HA 0.377 4.547 4.170 0.000 0.000 0.292 15 I C 0.224 176.318 176.117 -0.038 0.000 1.267 15 I CA 0.159 61.441 61.300 -0.031 0.000 1.036 15 I CB 2.121 40.097 38.000 -0.039 0.000 1.281 15 I HN 0.864 nan 8.210 nan 0.000 0.423 16 G N 4.572 113.347 108.800 -0.041 0.000 2.249 16 G HA2 -0.070 3.890 3.960 0.000 0.000 0.273 16 G HA3 -0.070 3.890 3.960 0.000 0.000 0.273 16 G C 1.072 175.953 174.900 -0.031 0.000 1.036 16 G CA 0.576 45.650 45.100 -0.044 0.000 0.824 16 G HN 2.238 nan 8.290 nan 0.000 0.504 17 G N -2.062 106.724 108.800 -0.024 0.000 2.155 17 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 17 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 17 G C 0.184 175.073 174.900 -0.019 0.000 0.983 17 G CA 1.264 46.353 45.100 -0.018 0.000 0.676 17 G HN 1.224 nan 8.290 nan 0.000 0.528 18 Q N -0.992 118.794 119.800 -0.022 0.000 2.377 18 Q HA 0.711 5.051 4.340 0.000 0.000 0.271 18 Q C -0.813 175.176 176.000 -0.019 0.000 1.077 18 Q CA -1.159 54.632 55.803 -0.021 0.000 0.820 18 Q CB 2.032 30.755 28.738 -0.025 0.000 1.347 18 Q HN 0.091 nan 8.270 nan 0.000 0.444 19 L N 2.155 123.368 121.223 -0.016 0.000 2.289 19 L HA 0.481 4.821 4.340 0.000 0.000 0.285 19 L C -0.339 176.522 176.870 -0.015 0.000 1.049 19 L CA 0.202 55.033 54.840 -0.014 0.000 0.804 19 L CB 0.987 43.039 42.059 -0.011 0.000 1.195 19 L HN 0.530 nan 8.230 nan 0.000 0.428 20 K N 1.791 122.182 120.400 -0.016 0.000 2.466 20 K HA 0.553 4.873 4.320 0.000 0.000 0.260 20 K C -0.993 175.598 176.600 -0.015 0.000 1.011 20 K CA -0.850 55.426 56.287 -0.017 0.000 0.871 20 K CB 2.321 34.809 32.500 -0.021 0.000 1.404 20 K HN 0.438 nan 8.250 nan 0.000 0.450 21 E N 0.553 120.744 120.200 -0.016 0.000 2.204 21 E HA 0.613 4.964 4.350 0.000 0.000 0.276 21 E C -1.221 175.368 176.600 -0.018 0.000 0.974 21 E CA -0.822 55.568 56.400 -0.017 0.000 0.815 21 E CB 1.895 31.585 29.700 -0.017 0.000 1.119 21 E HN 0.548 nan 8.360 nan 0.000 0.393 22 A N 2.455 125.263 122.820 -0.020 0.000 2.572 22 A HA 0.458 4.778 4.320 0.000 0.000 0.295 22 A C -1.598 175.971 177.584 -0.025 0.000 1.072 22 A CA -0.737 51.287 52.037 -0.020 0.000 0.691 22 A CB 1.193 20.183 19.000 -0.018 0.000 1.291 22 A HN 0.458 nan 8.150 nan 0.000 0.404 23 L N 1.865 123.073 121.223 -0.025 0.000 2.281 23 L HA 0.439 4.779 4.340 0.000 0.000 0.285 23 L C -0.425 176.426 176.870 -0.030 0.000 1.074 23 L CA -0.162 54.660 54.840 -0.030 0.000 0.817 23 L CB 0.352 42.394 42.059 -0.027 0.000 1.168 23 L HN 0.577 nan 8.230 nan 0.000 0.434 24 L N 5.145 126.345 121.223 -0.038 0.000 2.385 24 L HA 0.215 4.556 4.340 0.000 0.000 0.281 24 L C -0.296 176.552 176.870 -0.036 0.000 1.106 24 L CA 0.042 54.859 54.840 -0.038 0.000 0.856 24 L CB 0.217 42.247 42.059 -0.048 0.000 1.186 24 L HN 0.579 nan 8.230 nan 0.000 0.453 25 D N 2.062 122.445 120.400 -0.028 0.000 2.420 25 D HA 0.099 4.739 4.640 0.000 0.000 0.255 25 D C 1.186 177.474 176.300 -0.020 0.000 1.185 25 D CA -0.357 53.628 54.000 -0.025 0.000 0.904 25 D CB 1.394 42.181 40.800 -0.021 0.000 1.102 25 D HN 0.574 nan 8.370 nan 0.000 0.534 26 T N -0.410 114.131 114.554 -0.021 0.000 3.051 26 T HA 0.018 4.368 4.350 0.000 0.000 0.269 26 T C 1.587 176.280 174.700 -0.010 0.000 1.127 26 T CA 0.654 62.746 62.100 -0.014 0.000 1.107 26 T CB 0.125 68.987 68.868 -0.010 0.000 0.898 26 T HN 0.290 nan 8.240 nan 0.000 0.517 27 G N 0.360 109.152 108.800 -0.014 0.000 3.189 27 G HA2 0.547 4.507 3.960 0.000 0.000 0.225 27 G HA3 0.547 4.507 3.960 0.000 0.000 0.225 27 G C 0.319 175.211 174.900 -0.013 0.000 1.159 27 G CA -0.010 45.082 45.100 -0.014 0.000 0.763 27 G HN 0.792 nan 8.290 nan 0.000 0.549 28 A N 0.369 123.182 122.820 -0.011 0.000 2.287 28 A HA 0.549 4.869 4.320 0.000 0.000 0.317 28 A C 0.620 178.203 177.584 -0.002 0.000 1.220 28 A CA -0.499 51.534 52.037 -0.008 0.000 0.835 28 A CB 1.026 20.021 19.000 -0.008 0.000 1.180 28 A HN 0.021 nan 8.150 nan 0.000 0.500 29 D N 0.958 121.359 120.400 0.002 0.000 2.117 29 D HA -0.066 4.574 4.640 0.000 0.000 0.197 29 D C -0.026 176.280 176.300 0.010 0.000 0.987 29 D CA 1.686 55.691 54.000 0.008 0.000 0.829 29 D CB 0.216 41.023 40.800 0.012 0.000 0.961 29 D HN 0.641 nan 8.370 nan 0.000 0.460 30 D N -0.786 119.622 120.400 0.013 0.000 2.423 30 D HA 0.255 4.895 4.640 0.000 0.000 0.235 30 D C -0.378 175.931 176.300 0.015 0.000 1.011 30 D CA -0.403 53.608 54.000 0.018 0.000 0.963 30 D CB 1.413 42.230 40.800 0.027 0.000 1.349 30 D HN -0.277 nan 8.370 nan 0.000 0.508 31 T N 0.538 115.104 114.554 0.019 0.000 2.771 31 T HA 0.449 4.799 4.350 0.000 0.000 0.291 31 T C -0.079 174.633 174.700 0.021 0.000 0.954 31 T CA -0.438 61.671 62.100 0.015 0.000 1.045 31 T CB 0.753 69.631 68.868 0.016 0.000 0.917 31 T HN 0.059 nan 8.240 nan 0.000 0.484 32 V N 5.379 125.301 119.914 0.013 0.000 2.531 32 V HA 0.514 4.634 4.120 0.000 0.000 0.301 32 V C -0.351 175.744 176.094 0.002 0.000 1.034 32 V CA -0.933 61.375 62.300 0.014 0.000 0.865 32 V CB 1.475 33.303 31.823 0.009 0.000 0.995 32 V HN 0.718 nan 8.190 nan 0.000 0.424 33 L N 2.873 124.096 121.223 0.000 0.000 2.334 33 L HA 0.591 4.931 4.340 0.000 0.000 0.273 33 L C 0.463 177.322 176.870 -0.018 0.000 1.013 33 L CA -0.741 54.091 54.840 -0.014 0.000 0.816 33 L CB 1.838 43.882 42.059 -0.025 0.000 1.278 33 L HN 0.599 nan 8.230 nan 0.000 0.431 34 E N 0.793 120.980 120.200 -0.022 0.000 2.458 34 E HA -0.059 4.291 4.350 0.000 0.000 0.264 34 E C -0.298 176.281 176.600 -0.034 0.000 1.097 34 E CA -0.166 56.219 56.400 -0.025 0.000 0.973 34 E CB 0.406 30.092 29.700 -0.023 0.000 0.963 34 E HN 0.347 nan 8.360 nan 0.000 0.451 35 E N 1.946 122.124 120.200 -0.036 0.000 2.765 35 E HA -0.083 4.267 4.350 0.000 0.000 0.256 35 E C -0.529 176.039 176.600 -0.054 0.000 0.935 35 E CA 1.020 57.392 56.400 -0.047 0.000 0.954 35 E CB 0.040 29.714 29.700 -0.043 0.000 0.908 35 E HN 0.447 nan 8.360 nan 0.000 0.500 36 M N 1.737 121.294 119.600 -0.072 0.000 3.147 36 M HA 0.487 4.967 4.480 0.000 0.000 0.276 36 M C -1.309 174.922 176.300 -0.114 0.000 1.211 36 M CA -1.090 54.160 55.300 -0.084 0.000 0.820 36 M CB 1.328 33.874 32.600 -0.090 0.000 1.621 36 M HN 0.052 nan 8.290 nan 0.000 0.507 37 N N 1.206 119.836 118.700 -0.117 0.000 2.430 37 N HA 0.810 5.550 4.740 0.000 0.000 0.292 37 N C -1.585 173.793 175.510 -0.220 0.000 1.051 37 N CA -0.212 52.759 53.050 -0.131 0.000 0.917 37 N CB 1.851 40.296 38.487 -0.069 0.000 1.164 37 N HN 0.584 nan 8.380 nan 0.000 0.484 38 L N 1.920 122.935 121.223 -0.346 0.000 2.393 38 L HA 0.570 4.910 4.340 0.000 0.000 0.260 38 L C -2.327 174.432 176.870 -0.186 0.000 1.002 38 L CA -1.817 52.761 54.840 -0.437 0.000 0.818 38 L CB 2.544 44.009 42.059 -0.991 0.000 1.369 38 L HN 0.300 nan 8.230 nan 0.000 0.412 39 P HA 0.535 nan 4.420 nan 0.000 0.286 39 P C 0.064 177.484 177.300 0.200 0.000 1.261 39 P CA 0.113 63.259 63.100 0.076 0.000 0.821 39 P CB 1.548 33.271 31.700 0.039 0.000 1.013 40 G N -0.245 108.686 108.800 0.219 0.000 2.508 40 G HA2 0.195 4.156 3.960 0.000 0.000 0.220 40 G HA3 0.195 4.156 3.960 0.000 0.000 0.220 40 G C -0.460 174.607 174.900 0.278 0.000 1.287 40 G CA -0.170 45.052 45.100 0.204 0.000 0.916 40 G HN 0.742 nan 8.290 nan 0.000 0.574 41 K N 0.094 120.594 120.400 0.166 0.000 2.172 41 K HA 0.684 5.004 4.320 0.000 0.000 0.276 41 K C 0.049 176.654 176.600 0.008 0.000 1.013 41 K CA 0.335 56.632 56.287 0.017 0.000 0.913 41 K CB 0.856 33.316 32.500 -0.067 0.000 1.055 41 K HN 1.732 nan 8.250 nan 0.000 0.461 42 W N -0.690 120.465 121.300 -0.243 0.000 2.915 42 W HA 0.730 5.390 4.660 0.000 0.000 0.337 42 W C -0.322 176.041 176.519 -0.259 0.000 1.102 42 W CA -1.228 55.840 57.345 -0.461 0.000 1.224 42 W CB 0.243 29.110 29.460 -0.988 0.000 1.416 42 W HN 0.798 nan 8.180 nan 0.000 0.503 43 K N 3.760 124.157 120.400 -0.005 0.000 2.110 43 K HA 0.618 4.938 4.320 0.000 0.000 0.263 43 K C -2.729 173.996 176.600 0.209 0.000 0.975 43 K CA -1.672 54.611 56.287 -0.008 0.000 0.895 43 K CB 0.300 32.784 32.500 -0.026 0.000 1.060 43 K HN 0.403 nan 8.250 nan 0.000 0.448 44 P HA 0.281 nan 4.420 nan 0.000 0.275 44 P C -1.028 176.336 177.300 0.107 0.000 1.227 44 P CA -0.163 63.069 63.100 0.221 0.000 0.781 44 P CB 0.907 32.727 31.700 0.201 0.000 0.906 45 K N 2.133 122.588 120.400 0.090 0.000 2.482 45 K HA 0.608 4.928 4.320 0.000 0.000 0.257 45 K C -1.264 175.378 176.600 0.068 0.000 0.969 45 K CA -1.098 55.229 56.287 0.066 0.000 0.842 45 K CB 1.674 34.211 32.500 0.062 0.000 1.359 45 K HN 0.255 nan 8.250 nan 0.000 0.441 46 M N 4.277 123.920 119.600 0.073 0.000 2.227 46 M HA 0.445 4.925 4.480 0.000 0.000 0.335 46 M C -0.795 175.585 176.300 0.134 0.000 1.053 46 M CA -0.748 54.616 55.300 0.107 0.000 0.973 46 M CB 1.103 33.758 32.600 0.091 0.000 1.623 46 M HN 0.522 nan 8.290 nan 0.000 0.434 47 I N 2.522 123.175 120.570 0.138 0.000 2.797 47 I HA 0.894 5.065 4.170 0.000 0.000 0.307 47 I C -0.909 175.266 176.117 0.097 0.000 1.033 47 I CA -1.324 60.039 61.300 0.106 0.000 1.071 47 I CB 1.854 39.886 38.000 0.054 0.000 1.255 47 I HN 0.470 nan 8.210 nan 0.000 0.445 48 V N 1.338 121.249 119.914 -0.005 0.000 2.448 48 V HA 0.964 5.084 4.120 0.000 0.000 0.295 48 V C 0.219 176.226 176.094 -0.147 0.000 1.025 48 V CA 0.041 62.219 62.300 -0.203 0.000 0.859 48 V CB 0.341 31.966 31.823 -0.331 0.000 0.988 48 V HN 1.108 nan 8.190 nan 0.000 0.431 49 G N 1.920 110.621 108.800 -0.166 0.000 3.217 49 G HA2 0.555 4.515 3.960 0.000 0.000 0.213 49 G HA3 0.555 4.515 3.960 0.000 0.000 0.213 49 G C 0.242 175.064 174.900 -0.130 0.000 1.294 49 G CA -0.505 44.527 45.100 -0.113 0.000 0.987 49 G HN 0.746 nan 8.290 nan 0.000 0.584 50 I N 0.070 120.588 120.570 -0.087 0.000 2.676 50 I HA 0.108 4.278 4.170 0.000 0.000 0.259 50 I C 2.101 178.172 176.117 -0.077 0.000 1.194 50 I CA 1.248 62.502 61.300 -0.076 0.000 1.473 50 I CB 0.236 38.205 38.000 -0.051 0.000 1.096 50 I HN 0.474 nan 8.210 nan 0.000 0.443 51 G N -0.183 108.571 108.800 -0.076 0.000 3.277 51 G HA2 0.503 4.463 3.960 0.000 0.000 0.243 51 G HA3 0.503 4.463 3.960 0.000 0.000 0.243 51 G C 0.539 175.396 174.900 -0.073 0.000 1.107 51 G CA 0.399 45.464 45.100 -0.059 0.000 0.771 51 G HN 0.614 nan 8.290 nan 0.000 0.544 52 G N -0.421 108.290 108.800 -0.148 0.000 2.342 52 G HA2 0.035 3.995 3.960 0.000 0.000 0.220 52 G HA3 0.035 3.995 3.960 0.000 0.000 0.220 52 G C -0.792 173.934 174.900 -0.291 0.000 1.243 52 G CA -1.071 43.884 45.100 -0.241 0.000 1.083 52 G HN 0.217 nan 8.290 nan 0.000 0.500 53 F N 0.095 120.047 119.950 0.003 0.000 2.384 53 F HA 0.613 5.140 4.527 0.000 0.000 0.338 53 F C 0.848 176.651 175.800 0.004 0.000 1.103 53 F CA -0.409 57.594 58.000 0.005 0.000 1.157 53 F CB 1.932 40.936 39.000 0.006 0.000 1.167 53 F HN 0.271 nan 8.300 nan 0.000 0.529 54 V N 2.140 122.159 119.914 0.176 0.000 2.638 54 V HA 0.582 4.702 4.120 0.000 0.000 0.306 54 V C -0.159 175.993 176.094 0.098 0.000 1.052 54 V CA -1.283 61.079 62.300 0.103 0.000 0.885 54 V CB 1.402 33.255 31.823 0.050 0.000 0.999 54 V HN 0.725 nan 8.190 nan 0.000 0.424 55 K N 3.345 123.788 120.400 0.073 0.000 2.258 55 K HA 0.760 5.080 4.320 0.000 0.000 0.284 55 K C -0.437 176.183 176.600 0.033 0.000 1.051 55 K CA -0.036 56.285 56.287 0.057 0.000 0.923 55 K CB 1.270 33.799 32.500 0.049 0.000 1.046 55 K HN 1.290 nan 8.250 nan 0.000 0.474 56 V N -1.245 118.690 119.914 0.034 0.000 3.141 56 V HA 0.719 4.839 4.120 0.000 0.000 0.312 56 V C -0.467 175.627 176.094 0.000 0.000 1.157 56 V CA -1.512 60.792 62.300 0.006 0.000 1.041 56 V CB 1.988 33.825 31.823 0.022 0.000 1.071 56 V HN 0.826 nan 8.190 nan 0.000 0.441 57 R N 1.537 121.993 120.500 -0.073 0.000 2.312 57 R HA 0.488 4.828 4.340 0.000 0.000 0.311 57 R C -0.591 175.692 176.300 -0.029 0.000 1.004 57 R CA -0.430 55.599 56.100 -0.117 0.000 0.902 57 R CB 1.574 31.520 30.300 -0.591 0.000 1.073 57 R HN 0.885 nan 8.270 nan 0.000 0.457 58 Q N 3.300 123.104 119.800 0.007 0.000 2.303 58 Q HA 0.206 4.546 4.340 0.000 0.000 0.257 58 Q C -1.457 174.522 176.000 -0.036 0.000 0.941 58 Q CA -0.502 55.326 55.803 0.042 0.000 0.931 58 Q CB 0.756 29.528 28.738 0.057 0.000 1.215 58 Q HN 0.509 nan 8.270 nan 0.000 0.437 59 Y N 2.291 122.656 120.300 0.109 0.000 2.341 59 Y HA 0.314 4.864 4.550 0.000 0.000 0.337 59 Y C -0.211 175.732 175.900 0.073 0.000 1.014 59 Y CA -0.791 57.376 58.100 0.111 0.000 1.111 59 Y CB 1.430 39.941 38.460 0.085 0.000 1.194 59 Y HN 0.579 nan 8.280 nan 0.000 0.462 60 D N 2.168 122.687 120.400 0.199 0.000 2.229 60 D HA 0.210 4.850 4.640 0.000 0.000 0.249 60 D C -0.349 176.020 176.300 0.115 0.000 1.027 60 D CA -0.379 53.696 54.000 0.124 0.000 0.923 60 D CB 1.350 42.197 40.800 0.079 0.000 1.174 60 D HN 0.588 nan 8.370 nan 0.000 0.443 61 Q N -0.081 119.768 119.800 0.080 0.000 2.463 61 Q HA -0.155 4.185 4.340 0.000 0.000 0.299 61 Q C -0.570 175.466 176.000 0.060 0.000 1.353 61 Q CA 0.339 56.179 55.803 0.061 0.000 0.828 61 Q CB -0.778 27.992 28.738 0.053 0.000 1.157 61 Q HN 0.385 nan 8.270 nan 0.000 0.436 62 I N 1.247 121.853 120.570 0.060 0.000 2.325 62 I HA 0.243 4.413 4.170 0.000 0.000 0.291 62 I C -1.878 174.251 176.117 0.020 0.000 1.019 62 I CA -2.349 58.972 61.300 0.036 0.000 1.302 62 I CB 0.483 38.498 38.000 0.026 0.000 1.401 62 I HN -0.077 nan 8.210 nan 0.000 0.485 63 P HA 0.340 nan 4.420 nan 0.000 0.267 63 P C -0.393 176.908 177.300 0.001 0.000 1.209 63 P CA 0.144 63.249 63.100 0.008 0.000 0.763 63 P CB 0.958 32.660 31.700 0.004 0.000 0.816 64 I N 1.146 121.720 120.570 0.007 0.000 2.918 64 I HA 0.412 4.582 4.170 0.000 0.000 0.301 64 I C -1.399 174.727 176.117 0.014 0.000 1.312 64 I CA -0.896 60.407 61.300 0.005 0.000 1.007 64 I CB 2.503 40.506 38.000 0.005 0.000 1.281 64 I HN 0.220 nan 8.210 nan 0.000 0.440 65 E N 6.177 126.386 120.200 0.014 0.000 2.256 65 E HA 0.583 4.934 4.350 0.000 0.000 0.268 65 E C -1.777 174.844 176.600 0.033 0.000 0.877 65 E CA -0.672 55.744 56.400 0.027 0.000 0.757 65 E CB 2.165 31.874 29.700 0.015 0.000 1.183 65 E HN 0.512 nan 8.360 nan 0.000 0.418 66 I N 3.885 124.492 120.570 0.063 0.000 2.448 66 I HA 0.212 4.382 4.170 0.000 0.000 0.281 66 I C -0.418 175.761 176.117 0.102 0.000 1.027 66 I CA -0.610 60.723 61.300 0.054 0.000 1.111 66 I CB 1.371 39.387 38.000 0.027 0.000 1.236 66 I HN 0.714 nan 8.210 nan 0.000 0.452 67 C N 5.374 124.719 119.300 0.074 0.000 3.899 67 C HA -0.136 4.324 4.460 0.000 0.000 0.297 67 C C 1.662 176.737 174.990 0.142 0.000 1.371 67 C CA 0.650 59.727 59.018 0.098 0.000 2.088 67 C CB -2.565 25.244 27.740 0.115 0.000 1.346 67 C HN 1.333 nan 8.230 nan 0.000 0.658 68 G N -0.682 108.154 108.800 0.059 0.000 2.184 68 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 68 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 68 G C -0.096 174.732 174.900 -0.120 0.000 0.975 68 G CA 0.627 45.710 45.100 -0.029 0.000 0.642 68 G HN 0.916 nan 8.290 nan 0.000 0.536 69 H N 0.854 119.919 119.070 -0.007 0.000 2.519 69 H HA 0.386 4.943 4.556 0.000 0.000 0.316 69 H C 0.227 175.552 175.328 -0.005 0.000 1.065 69 H CA -0.298 55.746 56.048 -0.005 0.000 1.264 69 H CB 1.018 30.777 29.762 -0.005 0.000 1.413 69 H HN 0.241 nan 8.280 nan 0.000 0.465 70 K N 1.803 122.239 120.400 0.059 0.000 2.143 70 K HA 0.673 4.993 4.320 0.000 0.000 0.272 70 K C -0.522 176.106 176.600 0.046 0.000 1.001 70 K CA -0.521 55.788 56.287 0.037 0.000 0.915 70 K CB 1.665 34.170 32.500 0.008 0.000 1.047 70 K HN 0.661 nan 8.250 nan 0.000 0.458 71 A N 2.497 125.339 122.820 0.035 0.000 2.599 71 A HA 0.646 4.966 4.320 0.000 0.000 0.290 71 A C -1.550 176.049 177.584 0.025 0.000 1.101 71 A CA -0.759 51.297 52.037 0.032 0.000 0.674 71 A CB 1.085 20.106 19.000 0.036 0.000 1.277 71 A HN 0.622 nan 8.150 nan 0.000 0.419 72 I N 0.787 121.372 120.570 0.025 0.000 2.447 72 I HA 0.629 4.799 4.170 0.000 0.000 0.287 72 I C 0.433 176.568 176.117 0.029 0.000 1.023 72 I CA -0.235 61.080 61.300 0.025 0.000 1.083 72 I CB 2.069 40.084 38.000 0.024 0.000 1.245 72 I HN 0.946 nan 8.210 nan 0.000 0.434 73 G N 3.289 112.110 108.800 0.034 0.000 2.687 73 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 73 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 73 G C -1.209 173.722 174.900 0.052 0.000 1.420 73 G CA -0.390 44.733 45.100 0.038 0.000 0.796 73 G HN 0.326 nan 8.290 nan 0.000 0.485 74 T N 0.136 114.723 114.554 0.055 0.000 2.869 74 T HA 0.506 4.856 4.350 0.000 0.000 0.295 74 T C -0.380 174.365 174.700 0.075 0.000 0.987 74 T CA 0.071 62.216 62.100 0.075 0.000 1.109 74 T CB 1.260 70.167 68.868 0.064 0.000 0.932 74 T HN 0.427 nan 8.240 nan 0.000 0.518 75 V N 5.052 125.032 119.914 0.109 0.000 2.569 75 V HA 0.380 4.500 4.120 0.000 0.000 0.301 75 V C -0.391 175.798 176.094 0.158 0.000 1.044 75 V CA -0.853 61.505 62.300 0.098 0.000 0.874 75 V CB 1.589 33.449 31.823 0.063 0.000 1.002 75 V HN 0.712 nan 8.190 nan 0.000 0.424 76 L N 5.135 126.424 121.223 0.110 0.000 2.334 76 L HA 0.741 5.081 4.340 0.000 0.000 0.277 76 L C -0.518 176.408 176.870 0.095 0.000 1.075 76 L CA -0.761 54.148 54.840 0.114 0.000 0.804 76 L CB 1.679 43.779 42.059 0.068 0.000 1.174 76 L HN 0.328 nan 8.230 nan 0.000 0.438 77 V N 1.461 121.438 119.914 0.106 0.000 2.656 77 V HA 0.964 5.084 4.120 0.000 0.000 0.307 77 V C 0.296 176.388 176.094 -0.004 0.000 1.051 77 V CA -0.261 62.066 62.300 0.046 0.000 0.893 77 V CB 1.487 33.346 31.823 0.060 0.000 0.999 77 V HN 1.016 nan 8.190 nan 0.000 0.426 78 G N 4.478 113.268 108.800 -0.017 0.000 2.321 78 G HA2 0.449 4.409 3.960 0.000 0.000 0.296 78 G HA3 0.449 4.409 3.960 0.000 0.000 0.296 78 G C -3.317 171.571 174.900 -0.019 0.000 1.287 78 G CA -0.615 44.469 45.100 -0.027 0.000 0.846 78 G HN 0.445 nan 8.290 nan 0.000 0.508 79 P HA 0.271 nan 4.420 nan 0.000 0.260 79 P C -0.202 177.094 177.300 -0.007 0.000 1.651 79 P CA 0.429 63.522 63.100 -0.011 0.000 1.139 79 P CB 0.487 32.183 31.700 -0.007 0.000 1.756 80 T N 2.977 117.526 114.554 -0.009 0.000 2.918 80 T HA 0.517 4.867 4.350 0.000 0.000 0.286 80 T C -1.835 172.858 174.700 -0.012 0.000 1.026 80 T CA -2.377 59.717 62.100 -0.009 0.000 1.031 80 T CB 1.211 70.074 68.868 -0.009 0.000 1.046 80 T HN 0.006 nan 8.240 nan 0.000 0.479 81 P HA 0.378 nan 4.420 nan 0.000 0.249 81 P C -0.560 176.732 177.300 -0.013 0.000 1.229 81 P CA -0.010 63.082 63.100 -0.012 0.000 0.788 81 P CB 0.157 31.850 31.700 -0.012 0.000 1.072 82 A N -0.225 122.586 122.820 -0.014 0.000 2.540 82 A HA 0.447 4.767 4.320 0.000 0.000 0.297 82 A C -0.870 176.704 177.584 -0.015 0.000 1.056 82 A CA -0.724 51.304 52.037 -0.015 0.000 0.700 82 A CB 0.678 19.668 19.000 -0.016 0.000 1.280 82 A HN -0.183 nan 8.150 nan 0.000 0.398 83 N N 0.816 119.506 118.700 -0.017 0.000 2.412 83 N HA 0.305 5.045 4.740 0.000 0.000 0.258 83 N C -0.783 174.717 175.510 -0.016 0.000 1.236 83 N CA 0.794 53.834 53.050 -0.017 0.000 0.882 83 N CB 0.347 38.823 38.487 -0.018 0.000 1.066 83 N HN 0.566 nan 8.380 nan 0.000 0.465 84 I N 3.073 123.635 120.570 -0.013 0.000 2.499 84 I HA 0.267 4.437 4.170 0.000 0.000 0.288 84 I C -0.573 175.538 176.117 -0.010 0.000 1.048 84 I CA -0.668 60.624 61.300 -0.013 0.000 1.062 84 I CB 1.792 39.785 38.000 -0.011 0.000 1.238 84 I HN 0.169 nan 8.210 nan 0.000 0.426 85 I N 5.573 126.135 120.570 -0.014 0.000 2.307 85 I HA 0.422 4.592 4.170 0.000 0.000 0.289 85 I C 0.773 176.883 176.117 -0.012 0.000 1.021 85 I CA -0.057 61.236 61.300 -0.012 0.000 1.224 85 I CB 0.591 38.581 38.000 -0.016 0.000 1.376 85 I HN 0.602 nan 8.210 nan 0.000 0.470 86 G N 5.614 114.410 108.800 -0.006 0.000 2.613 86 G HA2 0.422 4.382 3.960 0.000 0.000 0.303 86 G HA3 0.422 4.382 3.960 0.000 0.000 0.303 86 G C 0.803 175.701 174.900 -0.004 0.000 1.312 86 G CA -0.538 44.559 45.100 -0.004 0.000 1.036 86 G HN 0.548 nan 8.290 nan 0.000 0.513 87 R N 0.115 120.614 120.500 -0.002 0.000 2.152 87 R HA -0.118 4.222 4.340 0.000 0.000 0.232 87 R C 2.406 178.707 176.300 0.001 0.000 1.117 87 R CA 1.294 57.392 56.100 -0.002 0.000 0.981 87 R CB -0.138 30.162 30.300 0.001 0.000 0.870 87 R HN 0.701 nan 8.270 nan 0.000 0.451 88 N N 1.272 119.976 118.700 0.006 0.000 2.149 88 N HA -0.208 4.532 4.740 0.000 0.000 0.188 88 N C 1.588 177.102 175.510 0.008 0.000 1.019 88 N CA 1.541 54.597 53.050 0.010 0.000 0.857 88 N CB -0.312 38.186 38.487 0.017 0.000 0.997 88 N HN 0.280 nan 8.380 nan 0.000 0.426 89 L N -0.096 121.129 121.223 0.004 0.000 2.316 89 L HA 0.194 4.534 4.340 0.000 0.000 0.207 89 L C 2.572 179.434 176.870 -0.013 0.000 1.070 89 L CA 0.026 54.866 54.840 0.000 0.000 0.820 89 L CB -0.195 41.865 42.059 0.003 0.000 0.992 89 L HN -0.009 nan 8.230 nan 0.000 0.466 90 L N -0.012 121.199 121.223 -0.020 0.000 2.043 90 L HA -0.243 4.097 4.340 0.000 0.000 0.212 90 L C 2.856 179.706 176.870 -0.034 0.000 1.075 90 L CA 2.104 56.924 54.840 -0.035 0.000 0.752 90 L CB -1.100 40.942 42.059 -0.030 0.000 0.891 90 L HN 0.477 nan 8.230 nan 0.000 0.432 91 T N -3.287 111.256 114.554 -0.018 0.000 2.821 91 T HA -0.265 4.086 4.350 0.000 0.000 0.267 91 T C 1.820 176.512 174.700 -0.012 0.000 1.046 91 T CA 1.329 63.421 62.100 -0.013 0.000 1.139 91 T CB -0.233 68.633 68.868 -0.004 0.000 0.871 91 T HN 0.150 nan 8.240 nan 0.000 0.454 92 Q N 1.907 121.703 119.800 -0.007 0.000 2.096 92 Q HA -0.012 4.328 4.340 0.000 0.000 0.204 92 Q C 2.130 178.131 176.000 0.002 0.000 0.982 92 Q CA 1.886 57.691 55.803 0.004 0.000 0.850 92 Q CB -0.717 28.028 28.738 0.012 0.000 0.901 92 Q HN 0.908 nan 8.270 nan 0.000 0.422 93 I N -3.988 116.567 120.570 -0.025 0.000 3.564 93 I HA 0.337 4.507 4.170 0.000 0.000 0.294 93 I C 0.885 176.930 176.117 -0.119 0.000 1.289 93 I CA 0.802 62.061 61.300 -0.069 0.000 1.325 93 I CB -0.424 37.478 38.000 -0.164 0.000 1.039 93 I HN 0.288 nan 8.210 nan 0.000 0.474 94 G N 1.087 109.848 108.800 -0.065 0.000 2.132 94 G HA2 -0.235 3.725 3.960 0.000 0.000 0.228 94 G HA3 -0.235 3.725 3.960 0.000 0.000 0.228 94 G C 0.203 175.065 174.900 -0.064 0.000 1.000 94 G CA -0.074 44.996 45.100 -0.051 0.000 0.693 94 G HN 0.497 nan 8.290 nan 0.000 0.515 95 C N 1.691 120.947 119.300 -0.073 0.000 2.653 95 C HA 0.653 5.113 4.460 0.000 0.000 0.421 95 C C 1.255 176.226 174.990 -0.032 0.000 1.334 95 C CA 0.963 59.944 59.018 -0.062 0.000 1.885 95 C CB -0.239 27.464 27.740 -0.062 0.000 2.645 95 C HN 0.947 nan 8.230 nan 0.000 0.601 96 T N 2.187 116.728 114.554 -0.022 0.000 2.896 96 T HA 0.669 5.019 4.350 0.000 0.000 0.297 96 T C -0.916 173.793 174.700 0.015 0.000 1.108 96 T CA -0.811 61.288 62.100 -0.001 0.000 1.004 96 T CB 0.816 69.684 68.868 0.000 0.000 1.159 96 T HN 0.448 nan 8.240 nan 0.000 0.499 97 L N 2.102 123.351 121.223 0.044 0.000 2.307 97 L HA 0.562 4.902 4.340 0.000 0.000 0.282 97 L C 0.029 176.977 176.870 0.130 0.000 1.051 97 L CA -0.849 54.045 54.840 0.091 0.000 0.804 97 L CB 0.999 43.135 42.059 0.127 0.000 1.197 97 L HN 0.682 nan 8.230 nan 0.000 0.431 98 N N 3.794 122.596 118.700 0.170 0.000 2.371 98 N HA 0.615 5.355 4.740 0.000 0.000 0.291 98 N C -1.250 174.443 175.510 0.304 0.000 1.053 98 N CA -0.299 52.839 53.050 0.146 0.000 0.870 98 N CB 2.698 41.225 38.487 0.066 0.000 1.503 98 N HN 0.389 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.955 119.950 0.008 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 58.009 58.000 0.015 0.000 1.383 99 F CB 0.000 39.010 39.000 0.017 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574