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 1kj4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.321 177.300 0.034 0.000 1.155 1 P CA 0.000 63.134 63.100 0.056 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 Q N 0.648 120.470 119.800 0.036 0.000 2.444 2 Q HA 0.690 5.030 4.340 0.000 0.000 0.251 2 Q C -0.357 175.666 176.000 0.040 0.000 0.939 2 Q CA -0.800 55.023 55.803 0.033 0.000 0.740 2 Q CB 0.503 29.262 28.738 0.035 0.000 1.308 2 Q HN 0.624 nan 8.270 nan 0.000 0.461 3 I N -0.080 120.509 120.570 0.033 0.000 2.359 3 I HA 0.841 5.011 4.170 0.000 0.000 0.294 3 I C 0.470 176.605 176.117 0.031 0.000 0.987 3 I CA -0.533 60.790 61.300 0.038 0.000 1.225 3 I CB 1.936 39.953 38.000 0.029 0.000 1.366 3 I HN 0.499 nan 8.210 nan 0.000 0.466 4 T N 3.344 117.935 114.554 0.061 0.000 2.874 4 T HA 0.452 4.802 4.350 0.000 0.000 0.281 4 T C 0.533 175.215 174.700 -0.030 0.000 0.994 4 T CA -0.801 61.321 62.100 0.037 0.000 1.015 4 T CB 1.609 70.606 68.868 0.215 0.000 1.028 4 T HN 0.669 nan 8.240 nan 0.000 0.523 5 L N 0.286 121.387 121.223 -0.202 0.000 2.791 5 L HA 0.304 4.645 4.340 0.000 0.000 0.239 5 L C 0.877 177.613 176.870 -0.223 0.000 1.203 5 L CA -0.495 54.223 54.840 -0.203 0.000 1.002 5 L CB -0.409 41.503 42.059 -0.245 0.000 1.295 5 L HN 0.777 nan 8.230 nan 0.000 0.504 6 W N 1.423 122.722 121.300 -0.002 0.000 2.699 6 W HA -0.003 4.657 4.660 0.000 0.000 0.249 6 W C 1.275 177.792 176.519 -0.003 0.000 1.280 6 W CA 0.313 57.657 57.345 -0.002 0.000 1.345 6 W CB 0.128 29.589 29.460 0.001 0.000 1.128 6 W HN 0.081 nan 8.180 nan 0.000 0.642 7 K N 0.541 121.039 120.400 0.163 0.000 2.546 7 K HA 0.448 4.768 4.320 0.000 0.000 0.264 7 K C -0.274 176.354 176.600 0.047 0.000 0.937 7 K CA -1.123 55.225 56.287 0.101 0.000 0.833 7 K CB 0.616 33.181 32.500 0.109 0.000 1.378 7 K HN 0.005 nan 8.250 nan 0.000 0.432 8 R N 2.870 123.388 120.500 0.029 0.000 2.486 8 R HA -0.005 4.335 4.340 0.000 0.000 0.304 8 R C -1.765 174.543 176.300 0.014 0.000 0.913 8 R CA -0.590 55.517 56.100 0.012 0.000 1.124 8 R CB 0.064 30.370 30.300 0.010 0.000 0.891 8 R HN 0.493 nan 8.270 nan 0.000 0.410 9 P HA 0.007 nan 4.420 nan 0.000 0.235 9 P C -0.537 176.769 177.300 0.010 0.000 1.765 9 P CA 0.314 63.419 63.100 0.008 0.000 1.034 9 P CB 0.093 31.791 31.700 -0.003 0.000 1.984 10 L N 2.822 124.053 121.223 0.014 0.000 2.278 10 L HA 0.271 4.611 4.340 0.000 0.000 0.287 10 L C 0.973 177.853 176.870 0.016 0.000 1.072 10 L CA -0.609 54.238 54.840 0.012 0.000 0.819 10 L CB 1.223 43.289 42.059 0.012 0.000 1.176 10 L HN 0.085 nan 8.230 nan 0.000 0.435 11 V N 0.141 120.064 119.914 0.016 0.000 3.229 11 V HA 0.671 4.791 4.120 0.000 0.000 0.310 11 V C 0.085 176.188 176.094 0.015 0.000 1.206 11 V CA -0.709 61.603 62.300 0.019 0.000 1.051 11 V CB 1.797 33.636 31.823 0.026 0.000 1.183 11 V HN 0.583 nan 8.190 nan 0.000 0.466 12 T N 2.344 116.908 114.554 0.016 0.000 2.925 12 T HA 0.818 5.168 4.350 0.000 0.000 0.285 12 T C -0.330 174.377 174.700 0.013 0.000 1.021 12 T CA -0.166 61.941 62.100 0.011 0.000 1.042 12 T CB 1.215 70.088 68.868 0.008 0.000 1.037 12 T HN 0.970 nan 8.240 nan 0.000 0.481 13 I N -0.874 119.701 120.570 0.007 0.000 2.802 13 I HA 0.700 4.870 4.170 0.000 0.000 0.298 13 I C -0.747 175.370 176.117 -0.000 0.000 1.176 13 I CA -1.353 59.952 61.300 0.008 0.000 1.025 13 I CB 2.448 40.453 38.000 0.008 0.000 1.243 13 I HN 0.403 nan 8.210 nan 0.000 0.424 14 R N 4.246 124.745 120.500 -0.001 0.000 2.471 14 R HA 0.514 4.854 4.340 0.000 0.000 0.292 14 R C -1.165 175.130 176.300 -0.010 0.000 1.192 14 R CA -0.695 55.401 56.100 -0.007 0.000 1.257 14 R CB 0.750 31.046 30.300 -0.006 0.000 1.130 14 R HN 0.750 nan 8.270 nan 0.000 0.558 15 I N 3.579 124.139 120.570 -0.017 0.000 2.379 15 I HA 0.276 4.446 4.170 0.000 0.000 0.290 15 I C 0.725 176.823 176.117 -0.033 0.000 1.063 15 I CA 0.629 61.913 61.300 -0.026 0.000 1.351 15 I CB 0.997 38.974 38.000 -0.038 0.000 1.410 15 I HN 0.833 nan 8.210 nan 0.000 0.505 16 G N 5.313 114.097 108.800 -0.027 0.000 2.371 16 G HA2 -0.082 3.878 3.960 0.000 0.000 0.299 16 G HA3 -0.082 3.878 3.960 0.000 0.000 0.299 16 G C 0.975 175.861 174.900 -0.022 0.000 1.014 16 G CA 0.464 45.549 45.100 -0.026 0.000 1.097 16 G HN 2.004 nan 8.290 nan 0.000 0.512 17 G N -1.340 107.451 108.800 -0.016 0.000 2.321 17 G HA2 -0.181 3.779 3.960 0.000 0.000 0.287 17 G HA3 -0.181 3.779 3.960 0.000 0.000 0.287 17 G C 0.228 175.119 174.900 -0.015 0.000 1.018 17 G CA 1.547 46.639 45.100 -0.013 0.000 0.855 17 G HN 1.621 nan 8.290 nan 0.000 0.507 18 Q N -0.973 118.816 119.800 -0.019 0.000 2.372 18 Q HA 0.693 5.033 4.340 0.000 0.000 0.273 18 Q C -0.496 175.494 176.000 -0.018 0.000 1.078 18 Q CA -1.080 54.711 55.803 -0.020 0.000 0.806 18 Q CB 1.288 30.009 28.738 -0.028 0.000 1.332 18 Q HN 0.265 nan 8.270 nan 0.000 0.435 19 L N 3.101 124.316 121.223 -0.014 0.000 2.295 19 L HA 0.612 4.952 4.340 0.000 0.000 0.285 19 L C -0.605 176.258 176.870 -0.012 0.000 1.035 19 L CA -0.626 54.208 54.840 -0.011 0.000 0.806 19 L CB 1.430 43.484 42.059 -0.008 0.000 1.214 19 L HN 0.497 nan 8.230 nan 0.000 0.426 20 K N 2.415 122.809 120.400 -0.011 0.000 2.543 20 K HA 0.254 4.574 4.320 0.000 0.000 0.255 20 K C -1.039 175.558 176.600 -0.006 0.000 0.934 20 K CA -0.567 55.714 56.287 -0.011 0.000 0.810 20 K CB 1.935 34.425 32.500 -0.016 0.000 1.315 20 K HN 0.493 nan 8.250 nan 0.000 0.433 21 E N 2.140 122.337 120.200 -0.004 0.000 2.338 21 E HA 0.613 4.963 4.350 0.000 0.000 0.272 21 E C -1.136 175.463 176.600 -0.001 0.000 1.029 21 E CA -0.353 56.047 56.400 -0.000 0.000 0.872 21 E CB 0.898 30.599 29.700 0.001 0.000 1.015 21 E HN 0.597 nan 8.360 nan 0.000 0.417 22 A N 3.869 126.690 122.820 0.002 0.000 2.566 22 A HA 0.521 4.841 4.320 0.000 0.000 0.292 22 A C -1.727 175.859 177.584 0.003 0.000 1.112 22 A CA -0.805 51.232 52.037 0.001 0.000 0.707 22 A CB 1.291 20.291 19.000 0.000 0.000 1.302 22 A HN 0.570 nan 8.150 nan 0.000 0.409 23 L N 0.781 122.004 121.223 0.001 0.000 2.289 23 L HA 0.572 4.912 4.340 0.000 0.000 0.285 23 L C -0.795 176.073 176.870 -0.002 0.000 1.049 23 L CA -0.284 54.556 54.840 -0.001 0.000 0.804 23 L CB 0.907 42.964 42.059 -0.004 0.000 1.195 23 L HN 0.581 nan 8.230 nan 0.000 0.428 24 L N 5.578 126.800 121.223 -0.003 0.000 2.342 24 L HA 0.284 4.624 4.340 0.000 0.000 0.285 24 L C 0.094 176.957 176.870 -0.012 0.000 1.095 24 L CA 0.221 55.058 54.840 -0.005 0.000 0.843 24 L CB -0.144 41.912 42.059 -0.004 0.000 1.201 24 L HN 0.685 nan 8.230 nan 0.000 0.445 25 N N 1.500 120.194 118.700 -0.011 0.000 2.558 25 N HA 0.105 4.845 4.740 0.000 0.000 0.242 25 N C 1.042 176.543 175.510 -0.015 0.000 0.979 25 N CA -0.279 52.762 53.050 -0.015 0.000 0.931 25 N CB 1.070 39.550 38.487 -0.011 0.000 1.122 25 N HN 0.599 nan 8.380 nan 0.000 0.508 26 T N -0.394 114.147 114.554 -0.022 0.000 3.113 26 T HA 0.023 4.373 4.350 0.000 0.000 0.263 26 T C 1.442 176.130 174.700 -0.020 0.000 1.143 26 T CA 0.367 62.455 62.100 -0.021 0.000 1.090 26 T CB 0.069 68.920 68.868 -0.028 0.000 0.922 26 T HN 0.428 nan 8.240 nan 0.000 0.521 27 G N 0.242 109.029 108.800 -0.021 0.000 3.189 27 G HA2 0.579 4.539 3.960 0.000 0.000 0.225 27 G HA3 0.579 4.539 3.960 0.000 0.000 0.225 27 G C 0.265 175.159 174.900 -0.010 0.000 1.159 27 G CA -0.006 45.082 45.100 -0.019 0.000 0.763 27 G HN 0.791 nan 8.290 nan 0.000 0.549 28 A N -0.071 122.745 122.820 -0.006 0.000 2.365 28 A HA 0.607 4.927 4.320 0.000 0.000 0.318 28 A C 0.325 177.913 177.584 0.005 0.000 1.091 28 A CA -0.494 51.544 52.037 0.002 0.000 0.763 28 A CB 1.375 20.376 19.000 0.002 0.000 1.248 28 A HN -0.019 nan 8.150 nan 0.000 0.442 29 D N 0.449 120.855 120.400 0.011 0.000 2.162 29 D HA 0.027 4.667 4.640 0.000 0.000 0.203 29 D C 0.032 176.340 176.300 0.013 0.000 0.967 29 D CA 1.468 55.475 54.000 0.012 0.000 0.840 29 D CB 0.319 41.130 40.800 0.017 0.000 0.972 29 D HN 0.642 nan 8.370 nan 0.000 0.482 30 D N -0.811 119.599 120.400 0.016 0.000 2.553 30 D HA 0.254 4.894 4.640 0.000 0.000 0.249 30 D C -0.492 175.818 176.300 0.016 0.000 1.062 30 D CA -0.375 53.636 54.000 0.018 0.000 1.085 30 D CB 1.515 42.329 40.800 0.023 0.000 1.350 30 D HN -0.271 nan 8.370 nan 0.000 0.575 31 T N 0.736 115.301 114.554 0.020 0.000 2.733 31 T HA 0.416 4.766 4.350 0.000 0.000 0.294 31 T C -0.102 174.609 174.700 0.019 0.000 0.956 31 T CA -0.455 61.656 62.100 0.017 0.000 0.987 31 T CB 0.675 69.554 68.868 0.018 0.000 0.920 31 T HN 0.033 nan 8.240 nan 0.000 0.470 32 V N 5.639 125.561 119.914 0.012 0.000 2.495 32 V HA 0.554 4.674 4.120 0.000 0.000 0.298 32 V C -0.251 175.844 176.094 0.001 0.000 1.031 32 V CA -0.888 61.417 62.300 0.009 0.000 0.871 32 V CB 1.626 33.453 31.823 0.008 0.000 0.988 32 V HN 0.726 nan 8.190 nan 0.000 0.432 33 L N 3.222 124.444 121.223 -0.003 0.000 2.342 33 L HA 0.598 4.938 4.340 0.000 0.000 0.271 33 L C 0.148 177.007 176.870 -0.019 0.000 1.008 33 L CA -0.778 54.054 54.840 -0.013 0.000 0.818 33 L CB 2.325 44.370 42.059 -0.023 0.000 1.296 33 L HN 0.623 nan 8.230 nan 0.000 0.427 34 E N 0.518 120.706 120.200 -0.020 0.000 2.390 34 E HA 0.243 4.593 4.350 0.000 0.000 0.261 34 E C 0.142 176.724 176.600 -0.030 0.000 1.076 34 E CA -0.109 56.278 56.400 -0.022 0.000 0.905 34 E CB 0.359 30.048 29.700 -0.018 0.000 0.984 34 E HN 0.639 nan 8.360 nan 0.000 0.427 35 E N 2.677 122.857 120.200 -0.033 0.000 3.661 35 E HA -0.134 4.216 4.350 0.000 0.000 0.262 35 E C -0.397 176.179 176.600 -0.041 0.000 0.817 35 E CA 1.260 57.636 56.400 -0.039 0.000 0.977 35 E CB -0.488 29.194 29.700 -0.031 0.000 0.854 35 E HN 0.441 nan 8.360 nan 0.000 0.566 36 M N 2.277 121.844 119.600 -0.055 0.000 2.658 36 M HA 0.471 4.951 4.480 0.000 0.000 0.295 36 M C -0.928 175.318 176.300 -0.090 0.000 1.248 36 M CA -0.710 54.548 55.300 -0.071 0.000 0.843 36 M CB 2.225 34.773 32.600 -0.087 0.000 1.749 36 M HN 0.434 nan 8.290 nan 0.000 0.464 37 N N 2.379 121.022 118.700 -0.095 0.000 2.706 37 N HA 0.483 5.223 4.740 0.000 0.000 0.240 37 N C -1.816 173.604 175.510 -0.149 0.000 1.039 37 N CA -0.347 52.648 53.050 -0.091 0.000 0.888 37 N CB 0.907 39.371 38.487 -0.039 0.000 1.128 37 N HN 0.442 nan 8.380 nan 0.000 0.512 38 L N 3.228 124.273 121.223 -0.296 0.000 2.331 38 L HA 0.634 4.974 4.340 0.000 0.000 0.275 38 L C -1.650 175.103 176.870 -0.194 0.000 1.022 38 L CA -1.553 53.058 54.840 -0.382 0.000 0.812 38 L CB 1.375 42.926 42.059 -0.846 0.000 1.257 38 L HN 0.356 nan 8.230 nan 0.000 0.435 39 P HA 0.493 nan 4.420 nan 0.000 0.293 39 P C -0.165 177.245 177.300 0.184 0.000 1.304 39 P CA -0.050 63.093 63.100 0.072 0.000 0.767 39 P CB 1.032 32.756 31.700 0.040 0.000 1.247 40 G N -2.075 106.834 108.800 0.181 0.000 2.757 40 G HA2 0.280 4.240 3.960 0.000 0.000 0.638 40 G HA3 0.280 4.240 3.960 0.000 0.000 0.638 40 G C -0.323 174.727 174.900 0.250 0.000 1.344 40 G CA -0.126 45.091 45.100 0.194 0.000 0.855 40 G HN 0.746 nan 8.290 nan 0.000 0.537 41 K N -0.045 120.434 120.400 0.132 0.000 2.098 41 K HA 0.833 5.153 4.320 0.000 0.000 0.244 41 K C 0.395 176.998 176.600 0.004 0.000 1.014 41 K CA 0.510 56.792 56.287 -0.009 0.000 0.917 41 K CB 0.903 33.339 32.500 -0.106 0.000 1.072 41 K HN 1.976 nan 8.250 nan 0.000 0.477 42 W N -2.283 118.898 121.300 -0.198 0.000 3.167 42 W HA 0.694 5.354 4.660 0.000 0.000 0.324 42 W C -0.605 175.769 176.519 -0.241 0.000 1.230 42 W CA -0.882 56.226 57.345 -0.395 0.000 1.184 42 W CB 0.488 29.409 29.460 -0.898 0.000 1.414 42 W HN 0.846 nan 8.180 nan 0.000 0.551 43 K N 3.136 123.639 120.400 0.171 0.000 2.206 43 K HA 0.624 4.944 4.320 0.000 0.000 0.264 43 K C -2.764 174.031 176.600 0.326 0.000 0.967 43 K CA -1.669 54.699 56.287 0.136 0.000 0.844 43 K CB 1.028 33.548 32.500 0.032 0.000 1.099 43 K HN 0.362 nan 8.250 nan 0.000 0.441 44 P HA 0.325 nan 4.420 nan 0.000 0.275 44 P C -1.027 176.337 177.300 0.106 0.000 1.228 44 P CA -0.183 63.087 63.100 0.285 0.000 0.786 44 P CB 1.056 32.946 31.700 0.318 0.000 0.927 45 K N 1.915 122.344 120.400 0.049 0.000 2.533 45 K HA 0.563 4.883 4.320 0.000 0.000 0.272 45 K C -1.033 175.566 176.600 -0.002 0.000 0.985 45 K CA -0.844 55.452 56.287 0.014 0.000 0.876 45 K CB 1.602 34.108 32.500 0.011 0.000 1.452 45 K HN 0.311 nan 8.250 nan 0.000 0.439 46 M N 4.380 123.964 119.600 -0.026 0.000 2.227 46 M HA 0.422 4.902 4.480 0.000 0.000 0.335 46 M C -0.338 175.952 176.300 -0.016 0.000 1.053 46 M CA -0.668 54.611 55.300 -0.036 0.000 0.973 46 M CB 0.719 33.239 32.600 -0.133 0.000 1.623 46 M HN 0.603 nan 8.290 nan 0.000 0.434 47 I N -0.538 120.065 120.570 0.056 0.000 3.002 47 I HA 1.045 5.215 4.170 0.000 0.000 0.310 47 I C -0.064 176.185 176.117 0.220 0.000 1.087 47 I CA -0.946 60.410 61.300 0.094 0.000 1.017 47 I CB 2.455 40.491 38.000 0.061 0.000 1.226 47 I HN 0.612 nan 8.210 nan 0.000 0.443 48 G N 0.973 109.914 108.800 0.235 0.000 2.448 48 G HA2 0.724 4.684 3.960 0.000 0.000 0.324 48 G HA3 0.724 4.684 3.960 0.000 0.000 0.324 48 G C -0.718 174.234 174.900 0.088 0.000 1.203 48 G CA -0.579 44.674 45.100 0.255 0.000 0.954 48 G HN 1.077 nan 8.290 nan 0.000 0.480 49 G N -0.274 108.536 108.800 0.016 0.000 3.251 49 G HA2 0.429 4.389 3.960 0.000 0.000 0.248 49 G HA3 0.429 4.389 3.960 0.000 0.000 0.248 49 G C 0.898 175.770 174.900 -0.047 0.000 1.320 49 G CA -0.440 44.654 45.100 -0.010 0.000 0.982 49 G HN 0.710 nan 8.290 nan 0.000 0.575 50 I N 0.038 120.582 120.570 -0.043 0.000 2.361 50 I HA -0.007 4.163 4.170 0.000 0.000 0.251 50 I C 2.045 178.116 176.117 -0.076 0.000 1.133 50 I CA 1.867 63.135 61.300 -0.053 0.000 1.413 50 I CB 0.001 37.977 38.000 -0.040 0.000 1.073 50 I HN 0.479 nan 8.210 nan 0.000 0.424 51 G N -0.177 108.574 108.800 -0.081 0.000 2.887 51 G HA2 0.464 4.424 3.960 0.000 0.000 0.211 51 G HA3 0.464 4.424 3.960 0.000 0.000 0.211 51 G C 0.571 175.377 174.900 -0.156 0.000 1.152 51 G CA 0.538 45.580 45.100 -0.096 0.000 0.769 51 G HN 0.660 nan 8.290 nan 0.000 0.541 52 G N -0.742 107.925 108.800 -0.222 0.000 2.347 52 G HA2 0.279 4.239 3.960 0.000 0.000 0.224 52 G HA3 0.279 4.239 3.960 0.000 0.000 0.224 52 G C -1.393 173.269 174.900 -0.397 0.000 1.318 52 G CA -0.970 43.871 45.100 -0.432 0.000 1.016 52 G HN 0.114 nan 8.290 nan 0.000 0.469 53 F N 1.075 121.023 119.950 -0.003 0.000 2.470 53 F HA 0.865 5.392 4.527 0.000 0.000 0.329 53 F C 0.905 176.702 175.800 -0.004 0.000 1.072 53 F CA -0.862 57.136 58.000 -0.003 0.000 0.989 53 F CB 1.710 40.709 39.000 -0.001 0.000 1.193 53 F HN 0.658 nan 8.300 nan 0.000 0.481 54 I N -1.988 118.702 120.570 0.200 0.000 2.994 54 I HA 0.865 5.035 4.170 0.000 0.000 0.306 54 I C -0.899 175.260 176.117 0.071 0.000 1.195 54 I CA -1.261 60.098 61.300 0.099 0.000 1.001 54 I CB 1.801 39.834 38.000 0.055 0.000 1.244 54 I HN 0.518 nan 8.210 nan 0.000 0.437 55 K N 3.568 123.991 120.400 0.038 0.000 2.211 55 K HA 0.785 5.105 4.320 0.000 0.000 0.275 55 K C -0.659 175.931 176.600 -0.016 0.000 1.024 55 K CA -0.070 56.226 56.287 0.015 0.000 0.887 55 K CB 1.108 33.618 32.500 0.016 0.000 1.084 55 K HN 1.282 nan 8.250 nan 0.000 0.463 56 V N -0.987 118.908 119.914 -0.032 0.000 2.962 56 V HA 0.745 4.865 4.120 0.000 0.000 0.313 56 V C -0.582 175.434 176.094 -0.131 0.000 1.099 56 V CA -1.400 60.857 62.300 -0.072 0.000 0.971 56 V CB 1.927 33.730 31.823 -0.032 0.000 1.028 56 V HN 0.836 nan 8.190 nan 0.000 0.430 57 R N 2.143 122.493 120.500 -0.250 0.000 2.357 57 R HA 0.508 4.848 4.340 0.000 0.000 0.296 57 R C -0.338 175.818 176.300 -0.239 0.000 1.052 57 R CA -0.264 55.568 56.100 -0.447 0.000 0.988 57 R CB 1.268 30.968 30.300 -1.000 0.000 1.025 57 R HN 0.884 nan 8.270 nan 0.000 0.469 58 Q N 2.698 122.395 119.800 -0.172 0.000 2.293 58 Q HA 0.287 4.627 4.340 0.000 0.000 0.261 58 Q C -1.540 174.336 176.000 -0.208 0.000 0.960 58 Q CA -0.619 55.135 55.803 -0.081 0.000 0.882 58 Q CB 1.001 29.744 28.738 0.008 0.000 1.275 58 Q HN 0.536 nan 8.270 nan 0.000 0.445 59 Y N 1.705 122.058 120.300 0.089 0.000 2.376 59 Y HA 0.341 4.891 4.550 0.000 0.000 0.340 59 Y C -0.458 175.481 175.900 0.066 0.000 0.965 59 Y CA -0.927 57.233 58.100 0.100 0.000 1.078 59 Y CB 1.799 40.303 38.460 0.073 0.000 1.193 59 Y HN 0.555 nan 8.280 nan 0.000 0.452 60 D N 2.875 123.388 120.400 0.188 0.000 2.181 60 D HA 0.200 4.840 4.640 0.000 0.000 0.248 60 D C -0.628 175.737 176.300 0.109 0.000 1.020 60 D CA -0.366 53.705 54.000 0.118 0.000 0.891 60 D CB 1.438 42.283 40.800 0.076 0.000 1.187 60 D HN 0.593 nan 8.370 nan 0.000 0.443 61 Q N 0.599 120.446 119.800 0.079 0.000 2.443 61 Q HA -0.167 4.173 4.340 0.000 0.000 0.362 61 Q C -0.640 175.396 176.000 0.060 0.000 1.423 61 Q CA 0.422 56.261 55.803 0.060 0.000 1.037 61 Q CB -0.801 27.967 28.738 0.050 0.000 1.208 61 Q HN 0.360 nan 8.270 nan 0.000 0.334 62 I N 1.196 121.799 120.570 0.055 0.000 2.441 62 I HA 0.393 4.564 4.170 0.000 0.000 0.295 62 I C -2.152 173.979 176.117 0.023 0.000 0.994 62 I CA -2.766 58.555 61.300 0.034 0.000 1.144 62 I CB 1.249 39.261 38.000 0.021 0.000 1.314 62 I HN 0.011 nan 8.210 nan 0.000 0.445 63 P HA 0.272 nan 4.420 nan 0.000 0.286 63 P C -0.501 176.804 177.300 0.009 0.000 1.321 63 P CA -0.150 62.958 63.100 0.014 0.000 0.790 63 P CB 0.877 32.584 31.700 0.011 0.000 0.897 64 V N 3.252 123.174 119.914 0.014 0.000 2.713 64 V HA 0.389 4.509 4.120 0.000 0.000 0.307 64 V C 0.510 176.617 176.094 0.022 0.000 1.052 64 V CA -0.450 61.858 62.300 0.013 0.000 0.967 64 V CB 1.860 33.693 31.823 0.016 0.000 1.019 64 V HN 0.476 nan 8.190 nan 0.000 0.459 65 E N 2.979 123.191 120.200 0.020 0.000 2.675 65 E HA 0.398 4.748 4.350 0.000 0.000 0.236 65 E C -1.212 175.410 176.600 0.037 0.000 1.059 65 E CA -0.428 55.988 56.400 0.027 0.000 0.775 65 E CB 0.758 30.464 29.700 0.009 0.000 1.356 65 E HN 0.673 nan 8.360 nan 0.000 0.403 66 I N 3.235 123.844 120.570 0.066 0.000 2.322 66 I HA 0.120 4.290 4.170 0.000 0.000 0.292 66 I C 0.219 176.411 176.117 0.124 0.000 1.060 66 I CA -0.643 60.704 61.300 0.078 0.000 1.309 66 I CB 0.620 38.664 38.000 0.073 0.000 1.415 66 I HN 0.614 nan 8.210 nan 0.000 0.492 67 C N 6.290 125.637 119.300 0.078 0.000 3.112 67 C HA -0.144 4.316 4.460 0.000 0.000 0.265 67 C C 1.627 176.609 174.990 -0.014 0.000 1.283 67 C CA 0.589 59.648 59.018 0.069 0.000 2.378 67 C CB -2.615 25.203 27.740 0.129 0.000 1.500 67 C HN 1.305 nan 8.230 nan 0.000 0.483 68 G N 1.311 110.063 108.800 -0.079 0.000 2.296 68 G HA2 -0.265 3.695 3.960 0.000 0.000 0.282 68 G HA3 -0.265 3.695 3.960 0.000 0.000 0.282 68 G C -0.101 174.571 174.900 -0.381 0.000 1.014 68 G CA 0.835 45.814 45.100 -0.201 0.000 0.812 68 G HN 0.993 nan 8.290 nan 0.000 0.508 69 H N -0.141 118.931 119.070 0.004 0.000 2.547 69 H HA 0.308 4.864 4.556 0.000 0.000 0.342 69 H C 0.339 175.670 175.328 0.004 0.000 1.048 69 H CA -0.716 55.335 56.048 0.005 0.000 1.204 69 H CB 1.657 31.422 29.762 0.006 0.000 1.493 69 H HN 0.368 nan 8.280 nan 0.000 0.511 70 K N 1.882 122.349 120.400 0.112 0.000 2.339 70 K HA 0.597 4.917 4.320 0.000 0.000 0.286 70 K C -0.568 176.071 176.600 0.066 0.000 1.050 70 K CA -0.667 55.659 56.287 0.066 0.000 0.956 70 K CB 0.950 33.476 32.500 0.044 0.000 0.990 70 K HN 0.558 nan 8.250 nan 0.000 0.475 71 A N 4.398 127.246 122.820 0.047 0.000 2.459 71 A HA 0.664 4.984 4.320 0.000 0.000 0.296 71 A C -1.085 176.516 177.584 0.029 0.000 1.039 71 A CA -0.944 51.115 52.037 0.037 0.000 0.698 71 A CB 1.010 20.032 19.000 0.036 0.000 1.261 71 A HN 0.714 nan 8.150 nan 0.000 0.405 72 I N 2.519 123.105 120.570 0.027 0.000 2.468 72 I HA 0.627 4.797 4.170 0.000 0.000 0.284 72 I C 0.542 176.676 176.117 0.029 0.000 1.038 72 I CA -0.159 61.157 61.300 0.027 0.000 1.083 72 I CB 1.975 39.991 38.000 0.026 0.000 1.223 72 I HN 0.879 nan 8.210 nan 0.000 0.443 73 G N 3.362 112.182 108.800 0.033 0.000 2.815 73 G HA2 0.459 4.419 3.960 0.000 0.000 0.305 73 G HA3 0.459 4.419 3.960 0.000 0.000 0.305 73 G C -1.222 173.708 174.900 0.050 0.000 1.277 73 G CA -0.342 44.780 45.100 0.036 0.000 0.795 73 G HN 0.258 nan 8.290 nan 0.000 0.528 74 T N 0.659 115.245 114.554 0.052 0.000 2.771 74 T HA 0.527 4.877 4.350 0.000 0.000 0.291 74 T C -0.172 174.572 174.700 0.074 0.000 0.954 74 T CA -0.069 62.075 62.100 0.072 0.000 1.045 74 T CB 1.279 70.183 68.868 0.061 0.000 0.917 74 T HN 0.400 nan 8.240 nan 0.000 0.484 75 V N 5.291 125.270 119.914 0.107 0.000 2.513 75 V HA 0.496 4.616 4.120 0.000 0.000 0.299 75 V C -0.126 176.054 176.094 0.143 0.000 1.035 75 V CA -0.916 61.441 62.300 0.095 0.000 0.889 75 V CB 1.540 33.401 31.823 0.064 0.000 0.988 75 V HN 0.712 nan 8.190 nan 0.000 0.440 76 L N 4.592 125.868 121.223 0.089 0.000 2.329 76 L HA 0.664 5.004 4.340 0.000 0.000 0.279 76 L C -0.755 176.148 176.870 0.055 0.000 1.014 76 L CA -0.849 54.036 54.840 0.075 0.000 0.814 76 L CB 1.988 44.068 42.059 0.034 0.000 1.257 76 L HN 0.346 nan 8.230 nan 0.000 0.424 77 V N 1.956 121.898 119.914 0.048 0.000 2.357 77 V HA 0.895 5.015 4.120 0.000 0.000 0.284 77 V C 0.368 176.430 176.094 -0.053 0.000 1.018 77 V CA -0.288 62.014 62.300 0.003 0.000 0.841 77 V CB 1.092 32.932 31.823 0.028 0.000 0.991 77 V HN 0.981 nan 8.190 nan 0.000 0.437 78 G N 5.076 113.852 108.800 -0.040 0.000 2.506 78 G HA2 0.580 4.540 3.960 0.000 0.000 0.292 78 G HA3 0.580 4.540 3.960 0.000 0.000 0.292 78 G C -3.377 171.506 174.900 -0.028 0.000 1.425 78 G CA -0.952 44.121 45.100 -0.045 0.000 0.788 78 G HN 0.442 nan 8.290 nan 0.000 0.490 79 P HA 0.278 nan 4.420 nan 0.000 0.262 79 P C -0.384 176.910 177.300 -0.009 0.000 1.199 79 P CA 0.736 63.827 63.100 -0.015 0.000 0.763 79 P CB 1.152 32.845 31.700 -0.011 0.000 0.790 80 T N 3.592 118.140 114.554 -0.009 0.000 3.105 80 T HA 0.359 4.709 4.350 0.000 0.000 0.321 80 T C -1.760 172.935 174.700 -0.008 0.000 1.135 80 T CA -1.583 60.513 62.100 -0.007 0.000 1.053 80 T CB 1.357 70.221 68.868 -0.005 0.000 1.133 80 T HN 0.138 nan 8.240 nan 0.000 0.463 81 P HA -0.016 nan 4.420 nan 0.000 0.217 81 P C 0.574 177.870 177.300 -0.007 0.000 1.148 81 P CA 1.346 64.442 63.100 -0.008 0.000 0.828 81 P CB -0.086 31.609 31.700 -0.008 0.000 0.783 82 V N -4.965 114.945 119.914 -0.007 0.000 3.188 82 V HA 0.537 4.657 4.120 0.000 0.000 0.305 82 V C -0.831 175.259 176.094 -0.006 0.000 1.232 82 V CA -1.442 60.854 62.300 -0.006 0.000 1.043 82 V CB 1.757 33.577 31.823 -0.005 0.000 1.068 82 V HN -0.203 nan 8.190 nan 0.000 0.439 83 N N 1.361 120.058 118.700 -0.006 0.000 2.530 83 N HA 0.597 5.337 4.740 0.000 0.000 0.273 83 N C -0.891 174.617 175.510 -0.004 0.000 1.173 83 N CA 0.095 53.142 53.050 -0.006 0.000 0.967 83 N CB 1.340 39.823 38.487 -0.007 0.000 1.109 83 N HN 0.725 nan 8.380 nan 0.000 0.453 84 I N 2.475 123.044 120.570 -0.002 0.000 2.533 84 I HA 0.289 4.459 4.170 0.000 0.000 0.290 84 I C -0.564 175.555 176.117 0.002 0.000 1.056 84 I CA -0.685 60.615 61.300 -0.000 0.000 1.057 84 I CB 2.177 40.177 38.000 -0.000 0.000 1.240 84 I HN 0.173 nan 8.210 nan 0.000 0.423 85 I N 5.223 125.794 120.570 0.002 0.000 2.306 85 I HA 0.327 4.497 4.170 0.000 0.000 0.288 85 I C 0.802 176.921 176.117 0.003 0.000 1.036 85 I CA 0.071 61.374 61.300 0.004 0.000 1.221 85 I CB 0.790 38.793 38.000 0.005 0.000 1.385 85 I HN 0.606 nan 8.210 nan 0.000 0.472 86 G N 5.691 114.495 108.800 0.005 0.000 2.557 86 G HA2 0.325 4.285 3.960 0.000 0.000 0.292 86 G HA3 0.325 4.285 3.960 0.000 0.000 0.292 86 G C 0.922 175.824 174.900 0.003 0.000 1.237 86 G CA -0.490 44.613 45.100 0.004 0.000 0.978 86 G HN 0.585 nan 8.290 nan 0.000 0.498 87 R N -0.390 120.112 120.500 0.002 0.000 2.159 87 R HA -0.162 4.178 4.340 0.000 0.000 0.237 87 R C 2.371 178.673 176.300 0.004 0.000 1.131 87 R CA 1.607 57.707 56.100 0.001 0.000 0.982 87 R CB -0.347 29.954 30.300 0.001 0.000 0.868 87 R HN 0.804 nan 8.270 nan 0.000 0.453 88 N N 0.599 119.304 118.700 0.008 0.000 2.137 88 N HA -0.200 4.540 4.740 0.000 0.000 0.190 88 N C 1.547 177.063 175.510 0.011 0.000 1.017 88 N CA 1.395 54.451 53.050 0.011 0.000 0.859 88 N CB -0.247 38.250 38.487 0.016 0.000 1.002 88 N HN 0.207 nan 8.380 nan 0.000 0.428 89 L N -0.558 120.670 121.223 0.010 0.000 2.316 89 L HA 0.203 4.543 4.340 0.000 0.000 0.207 89 L C 2.199 179.069 176.870 0.001 0.000 1.070 89 L CA 0.083 54.928 54.840 0.009 0.000 0.820 89 L CB -0.260 41.807 42.059 0.014 0.000 0.992 89 L HN 0.174 nan 8.230 nan 0.000 0.466 90 L N 0.227 121.448 121.223 -0.004 0.000 2.129 90 L HA -0.227 4.113 4.340 0.000 0.000 0.212 90 L C 2.720 179.577 176.870 -0.021 0.000 1.087 90 L CA 1.901 56.732 54.840 -0.015 0.000 0.757 90 L CB -0.981 41.070 42.059 -0.013 0.000 0.896 90 L HN 0.478 nan 8.230 nan 0.000 0.434 91 T N -3.467 111.080 114.554 -0.012 0.000 2.737 91 T HA -0.220 4.130 4.350 0.000 0.000 0.265 91 T C 1.752 176.443 174.700 -0.015 0.000 1.038 91 T CA 0.795 62.888 62.100 -0.012 0.000 1.144 91 T CB -0.391 68.474 68.868 -0.004 0.000 0.866 91 T HN 0.343 nan 8.240 nan 0.000 0.434 92 Q N 1.121 120.917 119.800 -0.008 0.000 2.308 92 Q HA -0.034 4.306 4.340 0.000 0.000 0.209 92 Q C 2.090 178.082 176.000 -0.013 0.000 0.985 92 Q CA 1.278 57.080 55.803 -0.003 0.000 0.881 92 Q CB -0.573 28.171 28.738 0.009 0.000 0.917 92 Q HN 0.834 nan 8.270 nan 0.000 0.443 93 I N -4.265 116.282 120.570 -0.039 0.000 3.884 93 I HA 0.389 4.559 4.170 0.000 0.000 0.330 93 I C 0.652 176.683 176.117 -0.143 0.000 1.451 93 I CA 0.213 61.454 61.300 -0.097 0.000 1.165 93 I CB -0.101 37.822 38.000 -0.127 0.000 1.097 93 I HN 0.091 nan 8.210 nan 0.000 0.404 94 G N 1.749 110.502 108.800 -0.078 0.000 2.249 94 G HA2 -0.333 3.627 3.960 0.000 0.000 0.273 94 G HA3 -0.333 3.627 3.960 0.000 0.000 0.273 94 G C 0.263 175.121 174.900 -0.070 0.000 1.036 94 G CA 0.275 45.336 45.100 -0.066 0.000 0.824 94 G HN 0.657 nan 8.290 nan 0.000 0.504 95 C N 1.511 120.771 119.300 -0.067 0.000 2.593 95 C HA 0.824 5.284 4.460 0.000 0.000 0.409 95 C C 1.120 176.094 174.990 -0.027 0.000 1.304 95 C CA 0.768 59.755 59.018 -0.053 0.000 2.007 95 C CB -0.122 27.588 27.740 -0.049 0.000 2.614 95 C HN 1.174 nan 8.230 nan 0.000 0.585 96 T N 4.381 118.925 114.554 -0.016 0.000 2.864 96 T HA 0.569 4.919 4.350 0.000 0.000 0.299 96 T C -1.029 173.681 174.700 0.015 0.000 1.166 96 T CA -0.798 61.303 62.100 0.001 0.000 1.007 96 T CB 0.961 69.831 68.868 0.003 0.000 1.219 96 T HN 0.628 nan 8.240 nan 0.000 0.506 97 L N 2.205 123.450 121.223 0.037 0.000 2.295 97 L HA 0.576 4.916 4.340 0.000 0.000 0.285 97 L C -0.543 176.402 176.870 0.126 0.000 1.035 97 L CA -0.892 53.988 54.840 0.067 0.000 0.806 97 L CB 1.118 43.214 42.059 0.061 0.000 1.214 97 L HN 0.685 nan 8.230 nan 0.000 0.426 98 N N 4.629 123.414 118.700 0.142 0.000 2.371 98 N HA 0.579 5.319 4.740 0.000 0.000 0.291 98 N C -1.102 174.550 175.510 0.236 0.000 1.053 98 N CA -0.321 52.815 53.050 0.143 0.000 0.870 98 N CB 2.525 41.042 38.487 0.050 0.000 1.503 98 N HN 0.367 nan 8.380 nan 0.000 0.485 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 57.985 58.000 -0.025 0.000 1.383 99 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574