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 3eky_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 0.627 120.440 119.800 0.020 0.000 2.322 2 Q HA 0.709 5.050 4.340 0.001 0.000 0.265 2 Q C -1.180 174.838 176.000 0.030 0.000 0.985 2 Q CA -0.662 55.155 55.803 0.022 0.000 0.849 2 Q CB 1.111 29.868 28.738 0.031 0.000 1.274 2 Q HN 0.397 nan 8.270 nan 0.000 0.449 3 I N 3.939 124.524 120.570 0.024 0.000 2.418 3 I HA 0.290 4.460 4.170 0.001 0.000 0.287 3 I C 0.346 176.481 176.117 0.030 0.000 1.008 3 I CA -0.770 60.548 61.300 0.030 0.000 1.104 3 I CB 1.880 39.887 38.000 0.011 0.000 1.264 3 I HN 0.723 nan 8.210 nan 0.000 0.438 4 T N 3.438 118.034 114.554 0.070 0.000 2.788 4 T HA 0.525 4.875 4.350 0.001 0.000 0.280 4 T C 0.382 175.084 174.700 0.002 0.000 0.984 4 T CA -0.541 61.594 62.100 0.058 0.000 0.972 4 T CB 1.373 70.404 68.868 0.272 0.000 1.039 4 T HN 0.495 nan 8.240 nan 0.000 0.530 5 L N -0.521 120.604 121.223 -0.164 0.000 3.168 5 L HA 0.288 4.629 4.340 0.001 0.000 0.277 5 L C 1.360 178.112 176.870 -0.197 0.000 1.245 5 L CA -0.550 54.180 54.840 -0.184 0.000 1.035 5 L CB 0.088 41.998 42.059 -0.249 0.000 1.399 5 L HN 0.708 nan 8.230 nan 0.000 0.580 6 W N 1.887 123.180 121.300 -0.011 0.000 2.519 6 W HA 0.005 4.666 4.660 0.002 0.000 0.266 6 W C 1.198 177.710 176.519 -0.011 0.000 1.253 6 W CA 0.558 57.896 57.345 -0.012 0.000 1.274 6 W CB -0.058 29.397 29.460 -0.009 0.000 1.114 6 W HN 0.134 nan 8.180 nan 0.000 0.596 7 K N 0.876 121.381 120.400 0.174 0.000 2.295 7 K HA 0.525 4.845 4.320 0.001 0.000 0.239 7 K C 0.050 176.674 176.600 0.040 0.000 0.991 7 K CA -0.911 55.431 56.287 0.093 0.000 0.845 7 K CB 0.563 33.115 32.500 0.086 0.000 1.197 7 K HN -0.048 nan 8.250 nan 0.000 0.441 8 R N 2.065 122.579 120.500 0.023 0.000 2.538 8 R HA 0.091 4.432 4.340 0.001 0.000 0.282 8 R C -1.867 174.437 176.300 0.006 0.000 1.009 8 R CA -1.166 54.936 56.100 0.004 0.000 1.063 8 R CB 0.363 30.663 30.300 0.001 0.000 0.945 8 R HN 0.508 nan 8.270 nan 0.000 0.414 9 P HA 0.054 nan 4.420 nan 0.000 0.237 9 P C -0.688 176.610 177.300 -0.003 0.000 1.788 9 P CA 0.181 63.279 63.100 -0.003 0.000 1.061 9 P CB 0.072 31.763 31.700 -0.014 0.000 1.967 10 L N 2.454 123.678 121.223 0.002 0.000 2.326 10 L HA 0.462 4.802 4.340 0.001 0.000 0.278 10 L C 0.883 177.755 176.870 0.004 0.000 1.092 10 L CA -0.747 54.094 54.840 0.001 0.000 0.810 10 L CB 1.387 43.448 42.059 0.002 0.000 1.153 10 L HN 0.097 nan 8.230 nan 0.000 0.439 11 V N -0.920 118.996 119.914 0.002 0.000 3.078 11 V HA 0.562 4.682 4.120 0.001 0.000 0.311 11 V C -0.083 176.015 176.094 0.006 0.000 1.138 11 V CA -0.699 61.604 62.300 0.006 0.000 1.007 11 V CB 1.824 33.651 31.823 0.007 0.000 1.045 11 V HN 0.644 nan 8.190 nan 0.000 0.432 12 T N 4.706 119.266 114.554 0.010 0.000 2.851 12 T HA 0.608 4.959 4.350 0.001 0.000 0.298 12 T C 0.053 174.759 174.700 0.010 0.000 0.977 12 T CA 0.249 62.354 62.100 0.008 0.000 1.126 12 T CB 0.219 69.093 68.868 0.009 0.000 0.916 12 T HN 0.948 nan 8.240 nan 0.000 0.529 13 I N 0.405 120.978 120.570 0.005 0.000 2.740 13 I HA 0.806 4.976 4.170 0.001 0.000 0.303 13 I C -0.436 175.681 176.117 -0.000 0.000 1.044 13 I CA -1.545 59.758 61.300 0.005 0.000 1.064 13 I CB 2.132 40.133 38.000 0.000 0.000 1.249 13 I HN 0.379 nan 8.210 nan 0.000 0.433 14 R N 5.168 125.668 120.500 0.001 0.000 2.437 14 R HA 0.783 5.123 4.340 0.001 0.000 0.310 14 R C -1.615 174.679 176.300 -0.010 0.000 0.955 14 R CA -0.586 55.511 56.100 -0.005 0.000 0.851 14 R CB 1.543 31.841 30.300 -0.002 0.000 1.161 14 R HN 0.903 nan 8.270 nan 0.000 0.446 15 I N 3.303 123.861 120.570 -0.020 0.000 2.644 15 I HA 0.369 4.540 4.170 0.001 0.000 0.291 15 I C 0.239 176.331 176.117 -0.040 0.000 1.180 15 I CA -0.064 61.218 61.300 -0.031 0.000 1.040 15 I CB 1.990 39.966 38.000 -0.040 0.000 1.255 15 I HN 0.873 nan 8.210 nan 0.000 0.422 16 G N 4.724 113.499 108.800 -0.042 0.000 2.321 16 G HA2 -0.141 3.820 3.960 0.001 0.000 0.287 16 G HA3 -0.141 3.820 3.960 0.001 0.000 0.287 16 G C 1.073 175.956 174.900 -0.029 0.000 1.018 16 G CA 0.677 45.752 45.100 -0.042 0.000 0.855 16 G HN 2.126 nan 8.290 nan 0.000 0.507 17 G N -2.472 106.316 108.800 -0.021 0.000 2.184 17 G HA2 -0.242 3.718 3.960 0.001 0.000 0.264 17 G HA3 -0.242 3.718 3.960 0.001 0.000 0.264 17 G C 0.271 175.162 174.900 -0.015 0.000 0.975 17 G CA 1.173 46.264 45.100 -0.015 0.000 0.642 17 G HN 1.115 nan 8.290 nan 0.000 0.536 18 Q N -0.378 119.410 119.800 -0.020 0.000 2.306 18 Q HA 0.709 5.050 4.340 0.001 0.000 0.265 18 Q C 0.237 176.227 176.000 -0.017 0.000 1.022 18 Q CA -0.590 55.201 55.803 -0.019 0.000 0.853 18 Q CB 1.949 30.672 28.738 -0.025 0.000 1.327 18 Q HN 0.392 nan 8.270 nan 0.000 0.449 19 L N 1.695 122.910 121.223 -0.013 0.000 2.307 19 L HA 0.531 4.872 4.340 0.001 0.000 0.282 19 L C 0.164 177.027 176.870 -0.012 0.000 1.051 19 L CA -0.276 54.558 54.840 -0.010 0.000 0.804 19 L CB 0.886 42.941 42.059 -0.006 0.000 1.197 19 L HN 0.347 nan 8.230 nan 0.000 0.431 20 K N 2.063 122.456 120.400 -0.011 0.000 2.533 20 K HA 0.474 4.795 4.320 0.001 0.000 0.272 20 K C -1.419 175.176 176.600 -0.008 0.000 0.985 20 K CA -1.065 55.215 56.287 -0.012 0.000 0.876 20 K CB 2.465 34.954 32.500 -0.018 0.000 1.452 20 K HN 0.326 nan 8.250 nan 0.000 0.439 21 E N 0.785 120.980 120.200 -0.008 0.000 2.191 21 E HA 0.614 4.964 4.350 0.001 0.000 0.278 21 E C -1.055 175.540 176.600 -0.008 0.000 0.972 21 E CA -0.605 55.792 56.400 -0.006 0.000 0.804 21 E CB 1.999 31.697 29.700 -0.004 0.000 1.110 21 E HN 0.670 nan 8.360 nan 0.000 0.394 22 A N 2.347 125.163 122.820 -0.007 0.000 2.539 22 A HA 0.557 4.877 4.320 0.001 0.000 0.296 22 A C -1.508 176.070 177.584 -0.009 0.000 1.073 22 A CA -0.721 51.310 52.037 -0.010 0.000 0.700 22 A CB 1.248 20.242 19.000 -0.010 0.000 1.296 22 A HN 0.421 nan 8.150 nan 0.000 0.405 23 L N 1.757 122.973 121.223 -0.012 0.000 2.264 23 L HA 0.528 4.869 4.340 0.001 0.000 0.289 23 L C -0.707 176.153 176.870 -0.016 0.000 1.044 23 L CA -0.252 54.579 54.840 -0.014 0.000 0.807 23 L CB 0.663 42.712 42.059 -0.017 0.000 1.192 23 L HN 0.589 nan 8.230 nan 0.000 0.425 24 L N 5.180 126.392 121.223 -0.017 0.000 2.407 24 L HA 0.237 4.578 4.340 0.001 0.000 0.282 24 L C -0.383 176.473 176.870 -0.024 0.000 1.110 24 L CA 0.073 54.900 54.840 -0.021 0.000 0.863 24 L CB 0.090 42.135 42.059 -0.023 0.000 1.207 24 L HN 0.591 nan 8.230 nan 0.000 0.454 25 D N 1.967 122.353 120.400 -0.023 0.000 2.446 25 D HA 0.104 4.745 4.640 0.001 0.000 0.251 25 D C 1.180 177.465 176.300 -0.024 0.000 1.137 25 D CA -0.395 53.590 54.000 -0.026 0.000 0.890 25 D CB 1.418 42.203 40.800 -0.025 0.000 1.071 25 D HN 0.555 nan 8.370 nan 0.000 0.528 26 T N -0.290 114.249 114.554 -0.025 0.000 3.035 26 T HA 0.022 4.372 4.350 0.001 0.000 0.268 26 T C 1.654 176.342 174.700 -0.021 0.000 1.109 26 T CA 0.673 62.761 62.100 -0.020 0.000 1.119 26 T CB 0.065 68.922 68.868 -0.018 0.000 0.900 26 T HN 0.295 nan 8.240 nan 0.000 0.503 27 G N 0.552 109.335 108.800 -0.027 0.000 3.088 27 G HA2 0.519 4.479 3.960 0.001 0.000 0.212 27 G HA3 0.519 4.479 3.960 0.001 0.000 0.212 27 G C 0.348 175.230 174.900 -0.030 0.000 1.173 27 G CA -0.016 45.066 45.100 -0.029 0.000 0.779 27 G HN 0.805 nan 8.290 nan 0.000 0.540 28 A N 0.284 123.088 122.820 -0.026 0.000 2.287 28 A HA 0.548 4.868 4.320 0.001 0.000 0.317 28 A C 0.546 178.120 177.584 -0.017 0.000 1.220 28 A CA -0.485 51.537 52.037 -0.026 0.000 0.835 28 A CB 0.985 19.970 19.000 -0.025 0.000 1.180 28 A HN 0.027 nan 8.150 nan 0.000 0.500 29 D N 0.868 121.259 120.400 -0.015 0.000 2.144 29 D HA -0.048 4.592 4.640 0.001 0.000 0.199 29 D C 0.029 176.329 176.300 -0.000 0.000 0.984 29 D CA 1.686 55.683 54.000 -0.005 0.000 0.834 29 D CB 0.247 41.046 40.800 -0.002 0.000 0.955 29 D HN 0.608 nan 8.370 nan 0.000 0.465 30 D N -0.969 119.429 120.400 -0.002 0.000 2.374 30 D HA 0.278 4.918 4.640 0.001 0.000 0.239 30 D C -0.406 175.895 176.300 0.002 0.000 0.991 30 D CA -0.313 53.690 54.000 0.005 0.000 0.960 30 D CB 1.574 42.380 40.800 0.010 0.000 1.284 30 D HN -0.258 nan 8.370 nan 0.000 0.512 31 T N 0.569 115.129 114.554 0.009 0.000 2.767 31 T HA 0.464 4.815 4.350 0.001 0.000 0.288 31 T C -0.220 174.485 174.700 0.009 0.000 0.963 31 T CA -0.477 61.627 62.100 0.006 0.000 1.019 31 T CB 0.752 69.627 68.868 0.011 0.000 0.923 31 T HN 0.039 nan 8.240 nan 0.000 0.468 32 V N 5.479 125.392 119.914 -0.002 0.000 2.525 32 V HA 0.500 4.621 4.120 0.001 0.000 0.299 32 V C -0.367 175.719 176.094 -0.013 0.000 1.034 32 V CA -0.901 61.396 62.300 -0.005 0.000 0.863 32 V CB 1.441 33.257 31.823 -0.013 0.000 0.999 32 V HN 0.730 nan 8.190 nan 0.000 0.423 33 L N 2.716 123.929 121.223 -0.016 0.000 2.330 33 L HA 0.603 4.944 4.340 0.001 0.000 0.271 33 L C 0.497 177.347 176.870 -0.033 0.000 1.013 33 L CA -0.810 54.014 54.840 -0.026 0.000 0.816 33 L CB 2.054 44.091 42.059 -0.035 0.000 1.287 33 L HN 0.608 nan 8.230 nan 0.000 0.435 34 E N 0.783 120.963 120.200 -0.034 0.000 2.438 34 E HA -0.002 4.348 4.350 0.001 0.000 0.261 34 E C -0.524 176.049 176.600 -0.046 0.000 1.103 34 E CA -0.060 56.318 56.400 -0.036 0.000 0.959 34 E CB 0.391 30.073 29.700 -0.031 0.000 0.958 34 E HN 0.423 nan 8.360 nan 0.000 0.447 35 E N 1.899 122.070 120.200 -0.048 0.000 2.558 35 E HA -0.026 4.325 4.350 0.001 0.000 0.255 35 E C 0.008 176.573 176.600 -0.057 0.000 0.968 35 E CA 0.698 57.062 56.400 -0.060 0.000 0.939 35 E CB 0.131 29.798 29.700 -0.055 0.000 0.921 35 E HN 0.302 nan 8.360 nan 0.000 0.477 36 M N 0.720 120.278 119.600 -0.071 0.000 2.880 36 M HA 0.388 4.868 4.480 0.001 0.000 0.269 36 M C -1.549 174.702 176.300 -0.083 0.000 1.248 36 M CA -0.947 54.309 55.300 -0.072 0.000 0.821 36 M CB 1.616 34.165 32.600 -0.084 0.000 1.650 36 M HN 0.057 nan 8.290 nan 0.000 0.479 37 N N 0.587 119.244 118.700 -0.072 0.000 2.479 37 N HA 0.752 5.493 4.740 0.001 0.000 0.285 37 N C -1.567 173.851 175.510 -0.154 0.000 1.075 37 N CA -0.497 52.516 53.050 -0.063 0.000 0.967 37 N CB 1.519 39.996 38.487 -0.016 0.000 1.137 37 N HN 0.407 nan 8.380 nan 0.000 0.472 38 L N 2.265 123.342 121.223 -0.243 0.000 2.409 38 L HA 0.581 4.922 4.340 0.001 0.000 0.262 38 L C -2.198 174.597 176.870 -0.126 0.000 0.992 38 L CA -1.952 52.663 54.840 -0.375 0.000 0.817 38 L CB 2.342 43.821 42.059 -0.967 0.000 1.350 38 L HN 0.391 nan 8.230 nan 0.000 0.411 39 P HA 0.389 nan 4.420 nan 0.000 0.272 39 P C -0.031 177.402 177.300 0.221 0.000 1.230 39 P CA 0.289 63.444 63.100 0.091 0.000 0.788 39 P CB 1.010 32.739 31.700 0.048 0.000 0.949 40 G N 0.088 109.024 108.800 0.226 0.000 2.655 40 G HA2 -0.120 3.840 3.960 0.001 0.000 0.680 40 G HA3 -0.120 3.840 3.960 0.001 0.000 0.680 40 G C -1.072 173.976 174.900 0.247 0.000 1.302 40 G CA -0.642 44.594 45.100 0.226 0.000 0.872 40 G HN 0.809 nan 8.290 nan 0.000 0.540 41 K N 0.645 121.106 120.400 0.100 0.000 2.258 41 K HA 0.443 4.764 4.320 0.001 0.000 0.284 41 K C 0.687 177.211 176.600 -0.127 0.000 1.051 41 K CA -0.760 55.495 56.287 -0.053 0.000 0.923 41 K CB 0.369 32.813 32.500 -0.094 0.000 1.046 41 K HN 0.648 nan 8.250 nan 0.000 0.474 42 W N 2.016 123.102 121.300 -0.356 0.000 2.509 42 W HA 0.573 5.234 4.660 0.001 0.000 0.351 42 W C -0.920 175.434 176.519 -0.275 0.000 1.107 42 W CA -1.069 55.937 57.345 -0.564 0.000 1.264 42 W CB 0.185 29.035 29.460 -1.016 0.000 1.312 42 W HN 0.461 nan 8.180 nan 0.000 0.608 43 K N 2.679 123.122 120.400 0.071 0.000 2.274 43 K HA 0.545 4.865 4.320 0.001 0.000 0.262 43 K C -2.945 173.814 176.600 0.265 0.000 0.961 43 K CA -1.884 54.429 56.287 0.042 0.000 0.833 43 K CB 0.602 33.110 32.500 0.012 0.000 1.102 43 K HN 0.314 nan 8.250 nan 0.000 0.436 44 P HA 0.373 nan 4.420 nan 0.000 0.268 44 P C -0.326 177.069 177.300 0.158 0.000 1.204 44 P CA 0.009 63.299 63.100 0.317 0.000 0.768 44 P CB 0.987 32.833 31.700 0.242 0.000 0.842 45 K N 1.809 122.289 120.400 0.133 0.000 2.522 45 K HA 0.798 5.119 4.320 0.001 0.000 0.275 45 K C -1.058 175.598 176.600 0.093 0.000 1.006 45 K CA -0.680 55.664 56.287 0.094 0.000 0.890 45 K CB 1.356 33.906 32.500 0.084 0.000 1.475 45 K HN 0.472 nan 8.250 nan 0.000 0.441 46 M N 1.707 121.370 119.600 0.106 0.000 2.464 46 M HA 0.706 5.187 4.480 0.001 0.000 0.308 46 M C -0.426 175.997 176.300 0.205 0.000 1.127 46 M CA -1.058 54.335 55.300 0.156 0.000 0.913 46 M CB 1.731 34.429 32.600 0.164 0.000 1.689 46 M HN 0.776 nan 8.290 nan 0.000 0.445 47 I N -1.114 119.569 120.570 0.187 0.000 2.828 47 I HA 1.051 5.221 4.170 0.001 0.000 0.302 47 I C -0.549 175.481 176.117 -0.145 0.000 1.101 47 I CA -0.818 60.533 61.300 0.086 0.000 1.031 47 I CB 2.347 40.351 38.000 0.007 0.000 1.231 47 I HN 0.690 nan 8.210 nan 0.000 0.427 48 G N 1.530 110.006 108.800 -0.540 0.000 2.524 48 G HA2 0.774 4.735 3.960 0.001 0.000 0.310 48 G HA3 0.774 4.735 3.960 0.001 0.000 0.310 48 G C -0.803 173.754 174.900 -0.572 0.000 1.279 48 G CA -0.508 43.880 45.100 -1.187 0.000 0.974 48 G HN 1.114 nan 8.290 nan 0.000 0.484 49 G N -0.499 108.035 108.800 -0.444 0.000 3.085 49 G HA2 0.517 4.478 3.960 0.001 0.000 0.264 49 G HA3 0.517 4.478 3.960 0.001 0.000 0.264 49 G C -0.800 173.990 174.900 -0.184 0.000 1.206 49 G CA -0.905 44.050 45.100 -0.241 0.000 0.809 49 G HN 0.688 nan 8.290 nan 0.000 0.592 50 I N 1.386 121.889 120.570 -0.113 0.000 2.588 50 I HA 0.354 4.524 4.170 0.001 0.000 0.283 50 I C 1.472 177.549 176.117 -0.066 0.000 1.119 50 I CA 1.815 63.070 61.300 -0.074 0.000 1.419 50 I CB 1.139 39.107 38.000 -0.052 0.000 1.394 50 I HN 1.083 nan 8.210 nan 0.000 0.562 51 G N 3.593 112.368 108.800 -0.042 0.000 2.217 51 G HA2 -0.057 3.904 3.960 0.001 0.000 0.246 51 G HA3 -0.057 3.904 3.960 0.001 0.000 0.246 51 G C 0.533 175.428 174.900 -0.008 0.000 0.990 51 G CA -0.159 44.928 45.100 -0.022 0.000 0.627 51 G HN 1.536 nan 8.290 nan 0.000 0.522 52 G N -1.236 107.538 108.800 -0.044 0.000 2.337 52 G HA2 0.360 4.321 3.960 0.001 0.000 0.197 52 G HA3 0.360 4.321 3.960 0.001 0.000 0.197 52 G C -0.509 174.320 174.900 -0.118 0.000 1.238 52 G CA -0.125 44.988 45.100 0.021 0.000 1.119 52 G HN 1.122 nan 8.290 nan 0.000 0.514 53 F N 1.034 120.984 119.950 -0.000 0.000 2.458 53 F HA 0.813 5.340 4.527 0.000 0.000 0.330 53 F C 1.069 176.869 175.800 -0.000 0.000 1.082 53 F CA -0.302 57.698 58.000 0.001 0.000 0.995 53 F CB 1.732 40.734 39.000 0.003 0.000 1.170 53 F HN 0.657 nan 8.300 nan 0.000 0.478 54 I N -1.174 119.484 120.570 0.146 0.000 3.002 54 I HA 0.615 4.786 4.170 0.001 0.000 0.310 54 I C -1.367 174.807 176.117 0.094 0.000 1.087 54 I CA -1.251 60.102 61.300 0.088 0.000 1.017 54 I CB 2.356 40.372 38.000 0.027 0.000 1.226 54 I HN 0.387 nan 8.210 nan 0.000 0.443 55 K N 3.294 123.730 120.400 0.059 0.000 2.201 55 K HA 0.621 4.941 4.320 0.001 0.000 0.278 55 K C -0.579 176.025 176.600 0.007 0.000 1.027 55 K CA -0.640 55.676 56.287 0.048 0.000 0.909 55 K CB 1.901 34.425 32.500 0.041 0.000 1.062 55 K HN 0.577 nan 8.250 nan 0.000 0.465 56 V N -0.189 119.729 119.914 0.006 0.000 3.141 56 V HA 0.587 4.708 4.120 0.001 0.000 0.312 56 V C -0.836 175.212 176.094 -0.077 0.000 1.157 56 V CA -1.372 60.903 62.300 -0.043 0.000 1.041 56 V CB 1.925 33.743 31.823 -0.008 0.000 1.071 56 V HN 0.674 nan 8.190 nan 0.000 0.441 57 R N 1.548 121.937 120.500 -0.186 0.000 2.265 57 R HA 0.478 4.819 4.340 0.001 0.000 0.328 57 R C -0.679 175.591 176.300 -0.050 0.000 0.969 57 R CA -0.413 55.522 56.100 -0.276 0.000 0.832 57 R CB 1.757 31.481 30.300 -0.960 0.000 1.139 57 R HN 0.891 nan 8.270 nan 0.000 0.457 58 Q N 3.651 123.483 119.800 0.052 0.000 2.322 58 Q HA 0.174 4.515 4.340 0.001 0.000 0.256 58 Q C -1.364 174.633 176.000 -0.006 0.000 0.960 58 Q CA -0.368 55.474 55.803 0.065 0.000 0.934 58 Q CB 0.637 29.420 28.738 0.075 0.000 1.200 58 Q HN 0.515 nan 8.270 nan 0.000 0.435 59 Y N 2.595 122.962 120.300 0.111 0.000 2.341 59 Y HA 0.301 4.852 4.550 0.001 0.000 0.337 59 Y C -0.132 175.811 175.900 0.071 0.000 1.014 59 Y CA -0.697 57.468 58.100 0.109 0.000 1.111 59 Y CB 1.424 39.934 38.460 0.084 0.000 1.194 59 Y HN 0.594 nan 8.280 nan 0.000 0.462 60 D N 2.112 122.629 120.400 0.195 0.000 2.229 60 D HA 0.134 4.775 4.640 0.001 0.000 0.249 60 D C -0.218 176.150 176.300 0.114 0.000 1.027 60 D CA -0.420 53.655 54.000 0.125 0.000 0.923 60 D CB 1.520 42.369 40.800 0.081 0.000 1.174 60 D HN 0.620 nan 8.370 nan 0.000 0.443 61 Q N 0.318 120.166 119.800 0.080 0.000 2.463 61 Q HA -0.174 4.167 4.340 0.001 0.000 0.299 61 Q C -1.017 175.018 176.000 0.059 0.000 1.353 61 Q CA 0.239 56.078 55.803 0.061 0.000 0.828 61 Q CB -0.609 28.161 28.738 0.053 0.000 1.157 61 Q HN 0.323 nan 8.270 nan 0.000 0.436 62 I N 1.908 122.513 120.570 0.058 0.000 2.315 62 I HA 0.335 4.506 4.170 0.001 0.000 0.291 62 I C -2.007 174.122 176.117 0.020 0.000 1.006 62 I CA -2.426 58.895 61.300 0.036 0.000 1.265 62 I CB 0.682 38.696 38.000 0.023 0.000 1.387 62 I HN 0.048 nan 8.210 nan 0.000 0.475 63 P HA 0.360 nan 4.420 nan 0.000 0.271 63 P C -0.569 176.733 177.300 0.002 0.000 1.220 63 P CA 0.086 63.192 63.100 0.010 0.000 0.768 63 P CB 0.645 32.350 31.700 0.008 0.000 0.848 64 I N 1.690 122.265 120.570 0.008 0.000 2.582 64 I HA 0.312 4.482 4.170 0.001 0.000 0.292 64 I C 0.201 176.328 176.117 0.017 0.000 1.066 64 I CA -0.841 60.462 61.300 0.006 0.000 1.053 64 I CB 2.597 40.600 38.000 0.004 0.000 1.241 64 I HN 0.238 nan 8.210 nan 0.000 0.421 65 E N 6.474 126.684 120.200 0.016 0.000 2.115 65 E HA 0.494 4.845 4.350 0.001 0.000 0.282 65 E C -1.217 175.406 176.600 0.037 0.000 0.987 65 E CA -0.505 55.912 56.400 0.029 0.000 0.797 65 E CB 1.027 30.737 29.700 0.018 0.000 1.086 65 E HN 0.439 nan 8.360 nan 0.000 0.397 66 I N 4.888 125.495 120.570 0.061 0.000 2.359 66 I HA 0.155 4.326 4.170 0.001 0.000 0.284 66 I C -0.012 176.157 176.117 0.087 0.000 1.018 66 I CA -0.723 60.608 61.300 0.052 0.000 1.173 66 I CB 1.274 39.293 38.000 0.032 0.000 1.326 66 I HN 0.737 nan 8.210 nan 0.000 0.462 67 C N 5.974 125.315 119.300 0.070 0.000 4.028 67 C HA -0.183 4.278 4.460 0.001 0.000 0.300 67 C C 1.592 176.686 174.990 0.173 0.000 1.399 67 C CA 0.739 59.812 59.018 0.092 0.000 2.051 67 C CB -2.287 25.493 27.740 0.066 0.000 1.318 67 C HN 1.324 nan 8.230 nan 0.000 0.696 68 G N -0.011 108.856 108.800 0.110 0.000 2.179 68 G HA2 -0.219 3.742 3.960 0.001 0.000 0.260 68 G HA3 -0.219 3.742 3.960 0.001 0.000 0.260 68 G C -0.110 174.767 174.900 -0.038 0.000 0.977 68 G CA 0.608 45.733 45.100 0.042 0.000 0.641 68 G HN 1.015 nan 8.290 nan 0.000 0.533 69 H N 0.565 119.636 119.070 0.002 0.000 2.505 69 H HA 0.344 4.901 4.556 0.001 0.000 0.338 69 H C 0.003 175.332 175.328 0.002 0.000 1.057 69 H CA -0.651 55.398 56.048 0.002 0.000 1.202 69 H CB 1.228 30.992 29.762 0.003 0.000 1.466 69 H HN 0.165 nan 8.280 nan 0.000 0.499 70 K N 1.879 122.323 120.400 0.072 0.000 2.249 70 K HA 0.556 4.876 4.320 0.001 0.000 0.280 70 K C -0.442 176.191 176.600 0.054 0.000 1.033 70 K CA -0.399 55.916 56.287 0.046 0.000 0.946 70 K CB 1.288 33.798 32.500 0.017 0.000 1.005 70 K HN 0.573 nan 8.250 nan 0.000 0.469 71 A N 3.448 126.293 122.820 0.041 0.000 2.498 71 A HA 0.735 5.056 4.320 0.001 0.000 0.298 71 A C -0.999 176.601 177.584 0.026 0.000 1.075 71 A CA -0.844 51.214 52.037 0.034 0.000 0.714 71 A CB 0.996 20.015 19.000 0.033 0.000 1.299 71 A HN 0.688 nan 8.150 nan 0.000 0.407 72 I N 1.336 121.922 120.570 0.026 0.000 2.497 72 I HA 0.639 4.809 4.170 0.001 0.000 0.284 72 I C 0.390 176.524 176.117 0.029 0.000 1.060 72 I CA -0.189 61.126 61.300 0.026 0.000 1.071 72 I CB 1.981 39.995 38.000 0.024 0.000 1.216 72 I HN 0.939 nan 8.210 nan 0.000 0.442 73 G N 3.181 112.001 108.800 0.034 0.000 2.561 73 G HA2 0.396 4.356 3.960 0.001 0.000 0.310 73 G HA3 0.396 4.356 3.960 0.001 0.000 0.310 73 G C -1.224 173.707 174.900 0.051 0.000 1.292 73 G CA -0.442 44.681 45.100 0.038 0.000 0.811 73 G HN 0.275 nan 8.290 nan 0.000 0.482 74 T N 0.453 115.039 114.554 0.053 0.000 2.851 74 T HA 0.488 4.838 4.350 0.001 0.000 0.298 74 T C -0.280 174.463 174.700 0.071 0.000 0.977 74 T CA 0.130 62.273 62.100 0.071 0.000 1.126 74 T CB 1.147 70.053 68.868 0.062 0.000 0.916 74 T HN 0.496 nan 8.240 nan 0.000 0.529 75 V N 5.433 125.409 119.914 0.103 0.000 2.483 75 V HA 0.405 4.526 4.120 0.001 0.000 0.297 75 V C -0.188 175.989 176.094 0.139 0.000 1.027 75 V CA -0.880 61.473 62.300 0.089 0.000 0.855 75 V CB 1.574 33.429 31.823 0.053 0.000 0.995 75 V HN 0.723 nan 8.190 nan 0.000 0.424 76 L N 5.088 126.364 121.223 0.089 0.000 2.307 76 L HA 0.702 5.042 4.340 0.001 0.000 0.282 76 L C -0.598 176.306 176.870 0.056 0.000 1.051 76 L CA -0.781 54.110 54.840 0.084 0.000 0.804 76 L CB 1.759 43.845 42.059 0.045 0.000 1.197 76 L HN 0.326 nan 8.230 nan 0.000 0.431 77 V N 1.869 121.814 119.914 0.051 0.000 2.487 77 V HA 0.921 5.042 4.120 0.001 0.000 0.298 77 V C 0.311 176.366 176.094 -0.066 0.000 1.028 77 V CA -0.233 62.064 62.300 -0.005 0.000 0.860 77 V CB 1.366 33.205 31.823 0.025 0.000 0.991 77 V HN 1.022 nan 8.190 nan 0.000 0.427 78 G N 5.018 113.782 108.800 -0.060 0.000 2.428 78 G HA2 0.470 4.431 3.960 0.001 0.000 0.304 78 G HA3 0.470 4.431 3.960 0.001 0.000 0.304 78 G C -3.099 171.773 174.900 -0.047 0.000 1.303 78 G CA -0.518 44.542 45.100 -0.067 0.000 0.825 78 G HN 0.375 nan 8.290 nan 0.000 0.484 79 P HA 0.175 nan 4.420 nan 0.000 0.228 79 P C 0.413 177.698 177.300 -0.024 0.000 1.748 79 P CA 0.214 63.297 63.100 -0.028 0.000 0.909 79 P CB -0.254 31.433 31.700 -0.020 0.000 1.882 80 T N 1.541 116.079 114.554 -0.027 0.000 2.919 80 T HA 0.172 4.523 4.350 0.001 0.000 0.302 80 T C -1.263 173.422 174.700 -0.024 0.000 1.031 80 T CA -1.254 60.831 62.100 -0.026 0.000 1.127 80 T CB 0.350 69.202 68.868 -0.027 0.000 0.952 80 T HN 0.019 nan 8.240 nan 0.000 0.540 81 P HA 0.128 nan 4.420 nan 0.000 0.223 81 P C -0.188 177.100 177.300 -0.019 0.000 1.151 81 P CA 0.342 63.430 63.100 -0.020 0.000 0.787 81 P CB 0.234 31.922 31.700 -0.021 0.000 0.788 82 V N -0.935 118.966 119.914 -0.021 0.000 3.048 82 V HA 0.343 4.464 4.120 0.001 0.000 0.303 82 V C -1.500 174.582 176.094 -0.021 0.000 1.214 82 V CA -1.151 61.138 62.300 -0.019 0.000 0.984 82 V CB 2.160 33.972 31.823 -0.018 0.000 1.054 82 V HN -0.257 nan 8.190 nan 0.000 0.430 83 N N 4.696 123.384 118.700 -0.019 0.000 2.468 83 N HA 0.399 5.140 4.740 0.001 0.000 0.265 83 N C -0.710 174.789 175.510 -0.018 0.000 1.199 83 N CA 0.478 53.516 53.050 -0.019 0.000 0.928 83 N CB 0.714 39.190 38.487 -0.018 0.000 1.059 83 N HN 0.608 nan 8.380 nan 0.000 0.467 84 I N 3.307 123.867 120.570 -0.017 0.000 2.418 84 I HA 0.274 4.445 4.170 0.001 0.000 0.287 84 I C -0.308 175.801 176.117 -0.013 0.000 1.008 84 I CA -0.713 60.577 61.300 -0.017 0.000 1.104 84 I CB 1.709 39.697 38.000 -0.021 0.000 1.264 84 I HN 0.161 nan 8.210 nan 0.000 0.438 85 I N 5.686 126.249 120.570 -0.013 0.000 2.297 85 I HA 0.348 4.518 4.170 0.001 0.000 0.291 85 I C 0.868 176.978 176.117 -0.012 0.000 1.033 85 I CA 0.080 61.374 61.300 -0.010 0.000 1.253 85 I CB 0.544 38.538 38.000 -0.010 0.000 1.396 85 I HN 0.601 nan 8.210 nan 0.000 0.476 86 G N 5.731 114.526 108.800 -0.008 0.000 2.557 86 G HA2 0.373 4.334 3.960 0.001 0.000 0.302 86 G HA3 0.373 4.334 3.960 0.001 0.000 0.302 86 G C 0.877 175.773 174.900 -0.006 0.000 1.311 86 G CA -0.533 44.561 45.100 -0.009 0.000 1.030 86 G HN 0.566 nan 8.290 nan 0.000 0.509 87 R N 0.119 120.616 120.500 -0.005 0.000 2.152 87 R HA -0.131 4.209 4.340 0.001 0.000 0.232 87 R C 2.396 178.696 176.300 0.001 0.000 1.117 87 R CA 1.385 57.483 56.100 -0.004 0.000 0.981 87 R CB -0.149 30.150 30.300 -0.003 0.000 0.870 87 R HN 0.706 nan 8.270 nan 0.000 0.451 88 N N 1.196 119.899 118.700 0.005 0.000 2.205 88 N HA -0.197 4.543 4.740 0.001 0.000 0.186 88 N C 1.545 177.062 175.510 0.011 0.000 1.015 88 N CA 1.483 54.540 53.050 0.011 0.000 0.862 88 N CB -0.266 38.230 38.487 0.016 0.000 0.986 88 N HN 0.300 nan 8.380 nan 0.000 0.429 89 L N -0.197 121.031 121.223 0.008 0.000 2.408 89 L HA 0.215 4.556 4.340 0.001 0.000 0.215 89 L C 2.457 179.328 176.870 0.000 0.000 1.081 89 L CA 0.008 54.853 54.840 0.008 0.000 0.840 89 L CB -0.153 41.911 42.059 0.009 0.000 1.002 89 L HN -0.004 nan 8.230 nan 0.000 0.468 90 L N 0.258 121.477 121.223 -0.007 0.000 2.079 90 L HA -0.203 4.138 4.340 0.001 0.000 0.210 90 L C 2.835 179.695 176.870 -0.016 0.000 1.081 90 L CA 2.033 56.862 54.840 -0.018 0.000 0.752 90 L CB -1.021 41.027 42.059 -0.019 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.390 111.160 114.554 -0.006 0.000 2.788 91 T HA -0.233 4.117 4.350 0.001 0.000 0.268 91 T C 1.770 176.472 174.700 0.003 0.000 1.044 91 T CA 1.009 63.107 62.100 -0.003 0.000 1.139 91 T CB -0.319 68.550 68.868 0.002 0.000 0.867 91 T HN 0.373 nan 8.240 nan 0.000 0.454 92 Q N 0.972 120.778 119.800 0.008 0.000 2.170 92 Q HA 0.034 4.375 4.340 0.001 0.000 0.203 92 Q C 2.346 178.363 176.000 0.028 0.000 0.976 92 Q CA 1.479 57.294 55.803 0.019 0.000 0.858 92 Q CB -0.447 28.305 28.738 0.023 0.000 0.907 92 Q HN 0.864 nan 8.270 nan 0.000 0.433 93 I N -4.139 116.439 120.570 0.012 0.000 3.812 93 I HA 0.358 4.529 4.170 0.001 0.000 0.320 93 I C 0.787 176.878 176.117 -0.043 0.000 1.276 93 I CA 0.475 61.778 61.300 0.004 0.000 1.164 93 I CB 0.062 38.033 38.000 -0.049 0.000 1.009 93 I HN 0.125 nan 8.210 nan 0.000 0.431 94 G N 1.418 110.205 108.800 -0.021 0.000 2.160 94 G HA2 -0.295 3.666 3.960 0.001 0.000 0.244 94 G HA3 -0.295 3.666 3.960 0.001 0.000 0.244 94 G C 0.181 175.054 174.900 -0.044 0.000 1.022 94 G CA 0.069 45.157 45.100 -0.021 0.000 0.741 94 G HN 0.587 nan 8.290 nan 0.000 0.508 95 C N 1.769 121.037 119.300 -0.053 0.000 2.527 95 C HA 0.832 5.293 4.460 0.001 0.000 0.396 95 C C 1.143 176.115 174.990 -0.029 0.000 1.289 95 C CA 0.830 59.816 59.018 -0.054 0.000 2.047 95 C CB -0.164 27.541 27.740 -0.058 0.000 2.568 95 C HN 1.126 nan 8.230 nan 0.000 0.573 96 T N 4.356 118.895 114.554 -0.024 0.000 2.883 96 T HA 0.599 4.949 4.350 0.001 0.000 0.296 96 T C -0.897 173.804 174.700 0.002 0.000 1.117 96 T CA -0.807 61.287 62.100 -0.010 0.000 1.006 96 T CB 0.919 69.779 68.868 -0.013 0.000 1.191 96 T HN 0.595 nan 8.240 nan 0.000 0.508 97 L N 2.054 123.290 121.223 0.022 0.000 2.307 97 L HA 0.568 4.909 4.340 0.001 0.000 0.282 97 L C 0.106 177.018 176.870 0.071 0.000 1.051 97 L CA -0.837 54.040 54.840 0.062 0.000 0.804 97 L CB 0.910 43.029 42.059 0.101 0.000 1.197 97 L HN 0.678 nan 8.230 nan 0.000 0.431 98 N N 3.427 122.189 118.700 0.105 0.000 2.260 98 N HA 0.646 5.386 4.740 0.001 0.000 0.293 98 N C -1.243 174.379 175.510 0.186 0.000 1.058 98 N CA -0.337 52.742 53.050 0.048 0.000 0.824 98 N CB 2.870 41.361 38.487 0.007 0.000 1.551 98 N HN 0.414 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.936 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 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