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 3djk_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 1.151 120.960 119.800 0.015 0.000 2.340 2 Q HA 0.586 4.925 4.340 -0.001 0.000 0.259 2 Q C -0.875 175.133 176.000 0.014 0.000 0.964 2 Q CA -0.585 55.224 55.803 0.010 0.000 0.900 2 Q CB 0.633 29.379 28.738 0.013 0.000 1.228 2 Q HN 0.381 nan 8.270 nan 0.000 0.449 3 I N 4.603 125.176 120.570 0.005 0.000 2.307 3 I HA 0.224 4.393 4.170 -0.001 0.000 0.289 3 I C 0.623 176.738 176.117 -0.005 0.000 1.021 3 I CA -0.689 60.616 61.300 0.008 0.000 1.224 3 I CB 1.267 39.268 38.000 0.002 0.000 1.376 3 I HN 0.660 nan 8.210 nan 0.000 0.470 4 T N 3.508 118.065 114.554 0.005 0.000 2.788 4 T HA 0.433 4.782 4.350 -0.001 0.000 0.287 4 T C 0.511 175.182 174.700 -0.049 0.000 1.007 4 T CA -0.544 61.528 62.100 -0.046 0.000 1.005 4 T CB 1.399 70.252 68.868 -0.026 0.000 1.012 4 T HN 0.488 nan 8.240 nan 0.000 0.530 5 L N -0.361 120.770 121.223 -0.153 0.000 3.066 5 L HA 0.326 4.665 4.340 -0.001 0.000 0.265 5 L C 1.210 178.045 176.870 -0.059 0.000 1.232 5 L CA -0.533 54.244 54.840 -0.105 0.000 1.031 5 L CB -0.170 41.799 42.059 -0.150 0.000 1.379 5 L HN 0.779 nan 8.230 nan 0.000 0.563 6 W N 1.852 123.146 121.300 -0.009 0.000 2.392 6 W HA -0.122 4.537 4.660 -0.001 0.000 0.279 6 W C 1.445 177.958 176.519 -0.010 0.000 1.225 6 W CA 0.469 57.808 57.345 -0.010 0.000 1.233 6 W CB 0.257 29.713 29.460 -0.007 0.000 1.122 6 W HN 0.121 nan 8.180 nan 0.000 0.561 7 K N 0.002 120.531 120.400 0.215 0.000 2.352 7 K HA 0.534 4.853 4.320 -0.001 0.000 0.240 7 K C -0.387 176.254 176.600 0.067 0.000 1.017 7 K CA -1.002 55.357 56.287 0.120 0.000 0.851 7 K CB 0.992 33.551 32.500 0.099 0.000 1.261 7 K HN -0.251 nan 8.250 nan 0.000 0.451 8 R N 1.265 121.791 120.500 0.043 0.000 2.585 8 R HA 0.063 4.402 4.340 -0.001 0.000 0.275 8 R C -1.924 174.388 176.300 0.020 0.000 1.018 8 R CA -1.068 55.046 56.100 0.023 0.000 1.072 8 R CB 0.073 30.383 30.300 0.015 0.000 0.953 8 R HN 0.456 nan 8.270 nan 0.000 0.419 9 P HA 0.078 nan 4.420 nan 0.000 0.238 9 P C -0.812 176.491 177.300 0.005 0.000 1.794 9 P CA 0.110 63.214 63.100 0.007 0.000 1.088 9 P CB 0.184 31.882 31.700 -0.004 0.000 1.923 10 L N 3.096 124.325 121.223 0.009 0.000 2.312 10 L HA 0.512 4.851 4.340 -0.001 0.000 0.281 10 L C 0.892 177.768 176.870 0.009 0.000 1.070 10 L CA -0.770 54.075 54.840 0.008 0.000 0.805 10 L CB 1.513 43.577 42.059 0.009 0.000 1.174 10 L HN 0.122 nan 8.230 nan 0.000 0.434 11 V N -0.901 119.017 119.914 0.007 0.000 3.102 11 V HA 0.601 4.720 4.120 -0.001 0.000 0.312 11 V C -0.136 175.964 176.094 0.011 0.000 1.135 11 V CA -0.670 61.637 62.300 0.011 0.000 1.022 11 V CB 1.894 33.724 31.823 0.012 0.000 1.056 11 V HN 0.638 nan 8.190 nan 0.000 0.436 12 T N 4.191 118.754 114.554 0.015 0.000 2.817 12 T HA 0.676 5.025 4.350 -0.001 0.000 0.293 12 T C 0.000 174.709 174.700 0.015 0.000 0.964 12 T CA 0.147 62.254 62.100 0.012 0.000 1.085 12 T CB 0.474 69.349 68.868 0.013 0.000 0.921 12 T HN 0.958 nan 8.240 nan 0.000 0.502 13 I N -0.320 120.255 120.570 0.009 0.000 2.846 13 I HA 0.766 4.936 4.170 -0.001 0.000 0.307 13 I C -0.681 175.438 176.117 0.003 0.000 1.053 13 I CA -1.293 60.013 61.300 0.009 0.000 1.050 13 I CB 2.236 40.239 38.000 0.004 0.000 1.239 13 I HN 0.351 nan 8.210 nan 0.000 0.439 14 K N 5.076 125.477 120.400 0.003 0.000 2.413 14 K HA 0.696 5.015 4.320 -0.001 0.000 0.257 14 K C -1.780 174.814 176.600 -0.010 0.000 0.946 14 K CA -0.691 55.593 56.287 -0.004 0.000 0.823 14 K CB 2.026 34.525 32.500 -0.002 0.000 1.109 14 K HN 0.820 nan 8.250 nan 0.000 0.427 15 I N 2.655 123.213 120.570 -0.020 0.000 2.644 15 I HA 0.340 4.510 4.170 -0.001 0.000 0.291 15 I C 0.319 176.409 176.117 -0.044 0.000 1.180 15 I CA 0.027 61.308 61.300 -0.031 0.000 1.040 15 I CB 1.772 39.749 38.000 -0.037 0.000 1.255 15 I HN 0.874 nan 8.210 nan 0.000 0.422 16 G N 4.628 113.398 108.800 -0.050 0.000 2.283 16 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.280 16 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.280 16 G C 1.049 175.925 174.900 -0.040 0.000 1.029 16 G CA 0.577 45.643 45.100 -0.057 0.000 0.840 16 G HN 2.122 nan 8.290 nan 0.000 0.505 17 G N -2.163 106.620 108.800 -0.028 0.000 2.179 17 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.260 17 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.260 17 G C 0.159 175.047 174.900 -0.020 0.000 0.977 17 G CA 1.031 46.119 45.100 -0.021 0.000 0.641 17 G HN 1.186 nan 8.290 nan 0.000 0.533 18 Q N -0.428 119.357 119.800 -0.024 0.000 2.312 18 Q HA 0.684 5.023 4.340 -0.001 0.000 0.263 18 Q C 0.016 176.006 176.000 -0.017 0.000 0.995 18 Q CA -0.770 55.020 55.803 -0.022 0.000 0.853 18 Q CB 1.971 30.691 28.738 -0.029 0.000 1.300 18 Q HN 0.333 nan 8.270 nan 0.000 0.448 19 L N 2.607 123.822 121.223 -0.013 0.000 2.305 19 L HA 0.459 4.798 4.340 -0.001 0.000 0.281 19 L C -0.104 176.760 176.870 -0.010 0.000 1.085 19 L CA -0.017 54.818 54.840 -0.009 0.000 0.813 19 L CB 0.536 42.592 42.059 -0.005 0.000 1.157 19 L HN 0.425 nan 8.230 nan 0.000 0.436 20 K N 2.038 122.433 120.400 -0.008 0.000 2.512 20 K HA 0.358 4.677 4.320 -0.001 0.000 0.263 20 K C -1.194 175.404 176.600 -0.004 0.000 0.966 20 K CA -0.907 55.375 56.287 -0.009 0.000 0.851 20 K CB 2.787 35.279 32.500 -0.013 0.000 1.395 20 K HN 0.606 nan 8.250 nan 0.000 0.440 21 E N 0.872 121.069 120.200 -0.004 0.000 2.216 21 E HA 0.673 5.022 4.350 -0.001 0.000 0.279 21 E C -1.283 175.316 176.600 -0.003 0.000 0.997 21 E CA -0.867 55.532 56.400 -0.001 0.000 0.817 21 E CB 1.682 31.381 29.700 -0.000 0.000 1.096 21 E HN 0.569 nan 8.360 nan 0.000 0.393 22 A N 3.923 126.742 122.820 -0.001 0.000 2.556 22 A HA 0.472 4.791 4.320 -0.001 0.000 0.294 22 A C -1.118 176.464 177.584 -0.003 0.000 1.091 22 A CA -0.929 51.106 52.037 -0.003 0.000 0.704 22 A CB 1.296 20.294 19.000 -0.004 0.000 1.300 22 A HN 0.680 nan 8.150 nan 0.000 0.406 23 L N 1.632 122.852 121.223 -0.005 0.000 2.313 23 L HA 0.281 4.620 4.340 -0.001 0.000 0.282 23 L C -0.516 176.348 176.870 -0.009 0.000 1.092 23 L CA -0.281 54.555 54.840 -0.006 0.000 0.831 23 L CB 0.790 42.844 42.059 -0.009 0.000 1.159 23 L HN 0.583 nan 8.230 nan 0.000 0.442 24 L N 4.227 125.444 121.223 -0.010 0.000 2.433 24 L HA 0.136 4.475 4.340 -0.001 0.000 0.284 24 L C -0.187 176.674 176.870 -0.015 0.000 1.120 24 L CA 0.085 54.916 54.840 -0.014 0.000 0.879 24 L CB 0.057 42.106 42.059 -0.018 0.000 1.232 24 L HN 0.523 nan 8.230 nan 0.000 0.454 25 D N 1.853 122.244 120.400 -0.015 0.000 2.464 25 D HA 0.095 4.735 4.640 -0.001 0.000 0.243 25 D C 1.290 177.581 176.300 -0.015 0.000 1.104 25 D CA -0.374 53.616 54.000 -0.016 0.000 0.883 25 D CB 1.412 42.202 40.800 -0.016 0.000 1.050 25 D HN 0.540 nan 8.370 nan 0.000 0.524 26 T N -0.200 114.344 114.554 -0.016 0.000 3.007 26 T HA -0.020 4.330 4.350 -0.001 0.000 0.270 26 T C 1.722 176.414 174.700 -0.012 0.000 1.107 26 T CA 0.799 62.892 62.100 -0.011 0.000 1.118 26 T CB 0.008 68.872 68.868 -0.008 0.000 0.889 26 T HN 0.298 nan 8.240 nan 0.000 0.506 27 G N 0.670 109.460 108.800 -0.018 0.000 2.920 27 G HA2 0.480 4.440 3.960 -0.001 0.000 0.208 27 G HA3 0.480 4.440 3.960 -0.001 0.000 0.208 27 G C 0.471 175.358 174.900 -0.021 0.000 1.159 27 G CA 0.040 45.127 45.100 -0.020 0.000 0.784 27 G HN 0.825 nan 8.290 nan 0.000 0.535 28 A N 0.529 123.338 122.820 -0.018 0.000 2.260 28 A HA 0.517 4.836 4.320 -0.001 0.000 0.314 28 A C 0.732 178.311 177.584 -0.009 0.000 1.257 28 A CA -0.478 51.549 52.037 -0.017 0.000 0.871 28 A CB 0.772 19.763 19.000 -0.016 0.000 1.166 28 A HN 0.054 nan 8.150 nan 0.000 0.522 29 D N 1.084 121.480 120.400 -0.007 0.000 2.117 29 D HA -0.050 4.589 4.640 -0.001 0.000 0.198 29 D C -0.145 176.159 176.300 0.006 0.000 0.982 29 D CA 1.593 55.594 54.000 0.001 0.000 0.828 29 D CB 0.217 41.020 40.800 0.005 0.000 0.967 29 D HN 0.596 nan 8.370 nan 0.000 0.464 30 D N -0.845 119.559 120.400 0.007 0.000 2.419 30 D HA 0.271 4.911 4.640 -0.001 0.000 0.234 30 D C -0.426 175.881 176.300 0.011 0.000 1.014 30 D CA -0.392 53.617 54.000 0.015 0.000 0.919 30 D CB 1.500 42.314 40.800 0.023 0.000 1.366 30 D HN -0.298 nan 8.370 nan 0.000 0.490 31 T N 0.488 115.052 114.554 0.017 0.000 2.817 31 T HA 0.468 4.817 4.350 -0.001 0.000 0.293 31 T C -0.170 174.542 174.700 0.019 0.000 0.964 31 T CA -0.392 61.716 62.100 0.014 0.000 1.085 31 T CB 0.609 69.486 68.868 0.016 0.000 0.921 31 T HN 0.035 nan 8.240 nan 0.000 0.502 32 V N 5.302 125.222 119.914 0.009 0.000 2.525 32 V HA 0.500 4.619 4.120 -0.001 0.000 0.299 32 V C -0.624 175.470 176.094 0.001 0.000 1.034 32 V CA -0.952 61.353 62.300 0.009 0.000 0.863 32 V CB 1.578 33.403 31.823 0.002 0.000 0.999 32 V HN 0.705 nan 8.190 nan 0.000 0.423 33 I N 3.429 123.999 120.570 -0.000 0.000 2.530 33 I HA 0.437 4.606 4.170 -0.001 0.000 0.297 33 I C 0.630 176.736 176.117 -0.017 0.000 1.011 33 I CA -0.669 60.623 61.300 -0.013 0.000 1.107 33 I CB 2.148 40.134 38.000 -0.023 0.000 1.285 33 I HN 0.895 nan 8.210 nan 0.000 0.436 34 E N 4.750 124.938 120.200 -0.020 0.000 2.442 34 E HA 0.032 4.381 4.350 -0.001 0.000 0.260 34 E C -0.552 176.028 176.600 -0.033 0.000 1.148 34 E CA -0.486 55.900 56.400 -0.023 0.000 0.976 34 E CB 0.660 30.348 29.700 -0.021 0.000 0.967 34 E HN 0.338 nan 8.360 nan 0.000 0.454 35 E N 1.557 121.737 120.200 -0.033 0.000 2.529 35 E HA 0.011 4.360 4.350 -0.001 0.000 0.259 35 E C 0.144 176.713 176.600 -0.052 0.000 0.966 35 E CA 0.783 57.156 56.400 -0.045 0.000 0.937 35 E CB 0.236 29.912 29.700 -0.040 0.000 0.923 35 E HN 0.504 nan 8.360 nan 0.000 0.468 36 M N -0.797 118.760 119.600 -0.072 0.000 2.732 36 M HA 0.385 4.864 4.480 -0.001 0.000 0.272 36 M C -0.930 175.301 176.300 -0.116 0.000 1.203 36 M CA -0.856 54.394 55.300 -0.084 0.000 0.841 36 M CB 1.713 34.260 32.600 -0.088 0.000 1.685 36 M HN -0.029 nan 8.290 nan 0.000 0.492 37 S N 1.596 117.233 115.700 -0.106 0.000 2.562 37 S HA 0.792 5.261 4.470 -0.001 0.000 0.275 37 S C -0.675 173.799 174.600 -0.209 0.000 1.281 37 S CA -0.626 57.502 58.200 -0.120 0.000 1.045 37 S CB 0.577 63.745 63.200 -0.054 0.000 0.962 37 S HN 0.498 nan 8.310 nan 0.000 0.503 38 L N 3.461 124.481 121.223 -0.338 0.000 2.371 38 L HA 0.558 4.897 4.340 -0.001 0.000 0.262 38 L C -2.304 174.472 176.870 -0.156 0.000 1.006 38 L CA -2.185 52.414 54.840 -0.402 0.000 0.818 38 L CB 2.060 43.585 42.059 -0.890 0.000 1.354 38 L HN 0.423 nan 8.230 nan 0.000 0.415 39 P HA 0.531 nan 4.420 nan 0.000 0.276 39 P C -0.029 177.388 177.300 0.195 0.000 1.252 39 P CA 0.073 63.223 63.100 0.084 0.000 0.802 39 P CB 1.143 32.870 31.700 0.045 0.000 1.035 40 G N 0.354 109.283 108.800 0.215 0.000 2.660 40 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.247 40 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.247 40 G C -0.835 174.236 174.900 0.285 0.000 1.328 40 G CA -0.883 44.346 45.100 0.215 0.000 0.884 40 G HN 0.673 nan 8.290 nan 0.000 0.531 41 R N 0.024 120.626 120.500 0.170 0.000 2.539 41 R HA 0.544 4.883 4.340 -0.001 0.000 0.275 41 R C 0.442 176.774 176.300 0.053 0.000 1.077 41 R CA 0.544 56.671 56.100 0.044 0.000 1.097 41 R CB 0.616 30.897 30.300 -0.032 0.000 1.018 41 R HN 0.734 nan 8.270 nan 0.000 0.483 42 W N 0.947 122.108 121.300 -0.231 0.000 3.047 42 W HA 0.523 5.183 4.660 0.000 0.000 0.341 42 W C -1.536 174.837 176.519 -0.245 0.000 1.225 42 W CA -1.068 56.019 57.345 -0.430 0.000 1.150 42 W CB 0.870 29.736 29.460 -0.990 0.000 1.470 42 W HN 0.505 nan 8.180 nan 0.000 0.578 43 K N 0.896 121.353 120.400 0.096 0.000 2.512 43 K HA 0.608 4.928 4.320 -0.001 0.000 0.263 43 K C -3.008 173.757 176.600 0.276 0.000 0.966 43 K CA -1.837 54.465 56.287 0.025 0.000 0.851 43 K CB 2.519 34.983 32.500 -0.061 0.000 1.395 43 K HN 0.010 nan 8.250 nan 0.000 0.440 44 P HA 0.212 nan 4.420 nan 0.000 0.277 44 P C -1.308 176.064 177.300 0.119 0.000 1.240 44 P CA -0.293 62.942 63.100 0.226 0.000 0.798 44 P CB 1.079 32.905 31.700 0.209 0.000 0.979 45 K N 1.661 122.122 120.400 0.102 0.000 2.532 45 K HA 0.559 4.879 4.320 -0.001 0.000 0.265 45 K C -1.206 175.451 176.600 0.094 0.000 0.948 45 K CA -0.754 55.584 56.287 0.085 0.000 0.842 45 K CB 1.863 34.412 32.500 0.081 0.000 1.392 45 K HN 0.400 nan 8.250 nan 0.000 0.436 46 M N 4.842 124.510 119.600 0.114 0.000 2.311 46 M HA 0.481 4.961 4.480 -0.001 0.000 0.325 46 M C -0.558 175.910 176.300 0.281 0.000 1.061 46 M CA -0.939 54.473 55.300 0.187 0.000 0.957 46 M CB 1.509 34.193 32.600 0.139 0.000 1.646 46 M HN 0.536 nan 8.290 nan 0.000 0.434 47 I N -0.552 120.176 120.570 0.264 0.000 2.689 47 I HA 1.037 5.207 4.170 -0.001 0.000 0.299 47 I C -0.494 175.504 176.117 -0.198 0.000 1.059 47 I CA -0.739 60.626 61.300 0.108 0.000 1.055 47 I CB 2.282 40.297 38.000 0.025 0.000 1.243 47 I HN 0.665 nan 8.210 nan 0.000 0.425 48 G N 2.022 110.436 108.800 -0.644 0.000 2.563 48 G HA2 0.820 4.780 3.960 -0.001 0.000 0.302 48 G HA3 0.820 4.780 3.960 -0.001 0.000 0.302 48 G C -0.850 173.678 174.900 -0.620 0.000 1.301 48 G CA -0.520 43.785 45.100 -1.325 0.000 0.965 48 G HN 1.153 nan 8.290 nan 0.000 0.480 49 G N -0.577 107.945 108.800 -0.464 0.000 2.677 49 G HA2 0.464 4.424 3.960 -0.001 0.000 0.283 49 G HA3 0.464 4.424 3.960 -0.001 0.000 0.283 49 G C -0.842 173.958 174.900 -0.167 0.000 1.221 49 G CA -0.931 44.026 45.100 -0.237 0.000 0.851 49 G HN 0.723 nan 8.290 nan 0.000 0.504 50 I N 1.665 122.175 120.570 -0.101 0.000 2.710 50 I HA 0.293 4.462 4.170 -0.001 0.000 0.286 50 I C 1.608 177.692 176.117 -0.056 0.000 1.181 50 I CA 2.038 63.300 61.300 -0.064 0.000 1.430 50 I CB 0.817 38.790 38.000 -0.045 0.000 1.367 50 I HN 1.296 nan 8.210 nan 0.000 0.577 51 G N 3.574 112.354 108.800 -0.033 0.000 2.199 51 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.254 51 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.254 51 G C 0.568 175.468 174.900 -0.001 0.000 0.982 51 G CA -0.075 45.016 45.100 -0.014 0.000 0.632 51 G HN 1.592 nan 8.290 nan 0.000 0.529 52 G N -1.364 107.419 108.800 -0.028 0.000 2.378 52 G HA2 0.330 4.289 3.960 -0.001 0.000 0.198 52 G HA3 0.330 4.289 3.960 -0.001 0.000 0.198 52 G C -0.447 174.409 174.900 -0.074 0.000 1.223 52 G CA -0.128 44.997 45.100 0.043 0.000 1.088 52 G HN 1.138 nan 8.290 nan 0.000 0.530 53 F N 0.919 120.872 119.950 0.004 0.000 2.470 53 F HA 0.801 5.327 4.527 -0.001 0.000 0.329 53 F C 1.049 176.852 175.800 0.005 0.000 1.072 53 F CA -0.321 57.682 58.000 0.005 0.000 0.989 53 F CB 1.774 40.778 39.000 0.007 0.000 1.193 53 F HN 0.645 nan 8.300 nan 0.000 0.481 54 I N -0.606 120.061 120.570 0.161 0.000 2.740 54 I HA 0.562 4.732 4.170 -0.001 0.000 0.303 54 I C -1.034 175.153 176.117 0.117 0.000 1.044 54 I CA -1.114 60.249 61.300 0.104 0.000 1.064 54 I CB 2.136 40.163 38.000 0.045 0.000 1.249 54 I HN 0.456 nan 8.210 nan 0.000 0.433 55 K N 4.224 124.672 120.400 0.080 0.000 2.234 55 K HA 0.632 4.951 4.320 -0.001 0.000 0.282 55 K C -0.796 175.827 176.600 0.038 0.000 1.039 55 K CA -0.560 55.767 56.287 0.066 0.000 0.928 55 K CB 1.424 33.955 32.500 0.052 0.000 1.039 55 K HN 0.678 nan 8.250 nan 0.000 0.470 56 V N 0.755 120.694 119.914 0.041 0.000 3.141 56 V HA 0.621 4.741 4.120 -0.001 0.000 0.312 56 V C -0.898 175.197 176.094 0.001 0.000 1.157 56 V CA -1.275 61.034 62.300 0.015 0.000 1.041 56 V CB 1.774 33.618 31.823 0.035 0.000 1.071 56 V HN 0.761 nan 8.190 nan 0.000 0.441 57 R N 1.426 121.890 120.500 -0.061 0.000 2.294 57 R HA 0.473 4.812 4.340 -0.001 0.000 0.319 57 R C -0.630 175.662 176.300 -0.014 0.000 0.984 57 R CA -0.425 55.596 56.100 -0.131 0.000 0.861 57 R CB 1.697 31.665 30.300 -0.553 0.000 1.104 57 R HN 0.883 nan 8.270 nan 0.000 0.451 58 Q N 3.537 123.350 119.800 0.023 0.000 2.360 58 Q HA 0.190 4.530 4.340 -0.001 0.000 0.254 58 Q C -1.448 174.551 176.000 -0.001 0.000 0.975 58 Q CA -0.440 55.401 55.803 0.062 0.000 0.912 58 Q CB 0.678 29.460 28.738 0.073 0.000 1.212 58 Q HN 0.516 nan 8.270 nan 0.000 0.452 59 Y N 2.563 122.936 120.300 0.122 0.000 2.331 59 Y HA 0.293 4.842 4.550 -0.001 0.000 0.338 59 Y C -0.094 175.854 175.900 0.080 0.000 0.992 59 Y CA -0.717 57.456 58.100 0.121 0.000 1.121 59 Y CB 1.319 39.832 38.460 0.089 0.000 1.184 59 Y HN 0.571 nan 8.280 nan 0.000 0.469 60 D N 2.374 122.893 120.400 0.199 0.000 2.277 60 D HA 0.191 4.830 4.640 -0.001 0.000 0.250 60 D C -0.374 175.997 176.300 0.117 0.000 1.032 60 D CA -0.378 53.698 54.000 0.127 0.000 0.947 60 D CB 1.228 42.077 40.800 0.082 0.000 1.159 60 D HN 0.577 nan 8.370 nan 0.000 0.460 61 Q N -0.128 119.721 119.800 0.082 0.000 2.460 61 Q HA -0.154 4.185 4.340 -0.001 0.000 0.311 61 Q C -0.668 175.370 176.000 0.062 0.000 1.396 61 Q CA 0.374 56.215 55.803 0.063 0.000 0.838 61 Q CB -0.907 27.865 28.738 0.056 0.000 1.140 61 Q HN 0.354 nan 8.270 nan 0.000 0.415 62 I N 1.227 121.833 120.570 0.059 0.000 2.377 62 I HA 0.383 4.552 4.170 -0.001 0.000 0.293 62 I C 0.811 176.942 176.117 0.024 0.000 0.987 62 I CA -0.728 60.594 61.300 0.037 0.000 1.185 62 I CB 1.252 39.269 38.000 0.029 0.000 1.341 62 I HN 0.181 nan 8.210 nan 0.000 0.455 63 I N 6.683 127.261 120.570 0.014 0.000 2.395 63 I HA 0.345 4.514 4.170 -0.001 0.000 0.289 63 I C 0.215 176.335 176.117 0.006 0.000 1.023 63 I CA -0.111 61.196 61.300 0.013 0.000 1.350 63 I CB 0.831 38.838 38.000 0.011 0.000 1.409 63 I HN 0.318 nan 8.210 nan 0.000 0.507 64 I N 5.143 125.720 120.570 0.012 0.000 2.846 64 I HA 0.372 4.541 4.170 -0.001 0.000 0.307 64 I C -0.272 175.857 176.117 0.020 0.000 1.053 64 I CA -0.736 60.570 61.300 0.009 0.000 1.050 64 I CB 2.319 40.324 38.000 0.008 0.000 1.239 64 I HN 0.582 nan 8.210 nan 0.000 0.439 65 E N 4.777 124.988 120.200 0.020 0.000 2.145 65 E HA 0.538 4.887 4.350 -0.001 0.000 0.270 65 E C -1.426 175.199 176.600 0.041 0.000 0.906 65 E CA -0.530 55.891 56.400 0.033 0.000 0.761 65 E CB 1.432 31.145 29.700 0.021 0.000 1.116 65 E HN 0.407 nan 8.360 nan 0.000 0.408 66 I N 3.955 124.566 120.570 0.068 0.000 2.382 66 I HA 0.334 4.504 4.170 -0.001 0.000 0.285 66 I C 0.354 176.532 176.117 0.103 0.000 1.007 66 I CA -0.473 60.862 61.300 0.059 0.000 1.142 66 I CB 1.674 39.693 38.000 0.031 0.000 1.289 66 I HN 0.808 nan 8.210 nan 0.000 0.453 67 A N 4.874 127.743 122.820 0.080 0.000 2.704 67 A HA -0.114 4.205 4.320 -0.001 0.000 0.299 67 A C 1.489 179.180 177.584 0.178 0.000 1.507 67 A CA 1.011 53.114 52.037 0.110 0.000 0.776 67 A CB -1.836 17.222 19.000 0.096 0.000 1.027 67 A HN 1.799 nan 8.150 nan 0.000 0.475 68 G N -2.404 106.457 108.800 0.101 0.000 2.176 68 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.253 68 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.253 68 G C -0.073 174.801 174.900 -0.044 0.000 0.979 68 G CA 0.641 45.754 45.100 0.022 0.000 0.641 68 G HN 1.556 nan 8.290 nan 0.000 0.530 69 H N 0.617 119.688 119.070 0.001 0.000 2.481 69 H HA 0.378 4.933 4.556 -0.001 0.000 0.333 69 H C -0.112 175.217 175.328 0.002 0.000 1.066 69 H CA -0.580 55.469 56.048 0.002 0.000 1.209 69 H CB 1.242 31.005 29.762 0.003 0.000 1.445 69 H HN 0.165 nan 8.280 nan 0.000 0.488 70 K N 2.032 122.486 120.400 0.089 0.000 2.201 70 K HA 0.589 4.908 4.320 -0.001 0.000 0.278 70 K C -0.427 176.208 176.600 0.058 0.000 1.027 70 K CA -0.443 55.878 56.287 0.056 0.000 0.909 70 K CB 1.653 34.169 32.500 0.027 0.000 1.062 70 K HN 0.574 nan 8.250 nan 0.000 0.465 71 A N 3.348 126.195 122.820 0.045 0.000 2.437 71 A HA 0.797 5.116 4.320 -0.001 0.000 0.288 71 A C -1.344 176.256 177.584 0.028 0.000 1.201 71 A CA -0.827 51.232 52.037 0.036 0.000 0.795 71 A CB 1.173 20.193 19.000 0.034 0.000 1.359 71 A HN 0.761 nan 8.150 nan 0.000 0.435 72 I N -1.057 119.529 120.570 0.026 0.000 2.722 72 I HA 0.714 4.883 4.170 -0.001 0.000 0.295 72 I C -0.010 176.125 176.117 0.029 0.000 1.161 72 I CA 0.209 61.525 61.300 0.027 0.000 1.032 72 I CB 2.202 40.217 38.000 0.026 0.000 1.244 72 I HN 1.237 nan 8.210 nan 0.000 0.421 73 G N 3.312 112.132 108.800 0.034 0.000 2.325 73 G HA2 0.226 4.185 3.960 -0.001 0.000 0.295 73 G HA3 0.226 4.185 3.960 -0.001 0.000 0.295 73 G C -1.361 173.571 174.900 0.053 0.000 1.274 73 G CA -0.566 44.557 45.100 0.039 0.000 0.857 73 G HN 0.477 nan 8.290 nan 0.000 0.499 74 T N 0.258 114.846 114.554 0.056 0.000 2.884 74 T HA 0.517 4.866 4.350 -0.001 0.000 0.298 74 T C -0.129 174.618 174.700 0.077 0.000 0.998 74 T CA 0.047 62.193 62.100 0.077 0.000 1.124 74 T CB 1.299 70.209 68.868 0.070 0.000 0.931 74 T HN 0.624 nan 8.240 nan 0.000 0.531 75 V N 4.793 124.773 119.914 0.110 0.000 2.588 75 V HA 0.435 4.554 4.120 -0.001 0.000 0.304 75 V C -0.211 175.973 176.094 0.149 0.000 1.042 75 V CA -0.913 61.445 62.300 0.097 0.000 0.877 75 V CB 1.690 33.548 31.823 0.058 0.000 0.996 75 V HN 0.705 nan 8.190 nan 0.000 0.425 76 L N 4.827 126.112 121.223 0.103 0.000 2.307 76 L HA 0.689 5.028 4.340 -0.001 0.000 0.282 76 L C -0.652 176.271 176.870 0.087 0.000 1.051 76 L CA -0.743 54.160 54.840 0.106 0.000 0.804 76 L CB 1.748 43.846 42.059 0.066 0.000 1.197 76 L HN 0.335 nan 8.230 nan 0.000 0.431 77 V N 2.074 122.049 119.914 0.102 0.000 2.487 77 V HA 0.930 5.049 4.120 -0.001 0.000 0.298 77 V C 0.321 176.419 176.094 0.007 0.000 1.028 77 V CA -0.216 62.114 62.300 0.050 0.000 0.860 77 V CB 1.355 33.223 31.823 0.074 0.000 0.991 77 V HN 1.025 nan 8.190 nan 0.000 0.427 78 G N 5.190 113.985 108.800 -0.008 0.000 2.341 78 G HA2 0.432 4.391 3.960 -0.001 0.000 0.299 78 G HA3 0.432 4.391 3.960 -0.001 0.000 0.299 78 G C -3.131 171.760 174.900 -0.013 0.000 1.274 78 G CA -0.457 44.633 45.100 -0.017 0.000 0.853 78 G HN 0.381 nan 8.290 nan 0.000 0.493 79 P HA 0.197 nan 4.420 nan 0.000 0.218 79 P C 0.257 177.553 177.300 -0.007 0.000 1.793 79 P CA 0.207 63.302 63.100 -0.008 0.000 0.941 79 P CB -0.074 31.623 31.700 -0.004 0.000 1.919 80 T N 2.200 116.749 114.554 -0.009 0.000 2.907 80 T HA 0.212 4.561 4.350 -0.001 0.000 0.298 80 T C -1.058 173.635 174.700 -0.011 0.000 1.017 80 T CA -1.487 60.606 62.100 -0.011 0.000 1.118 80 T CB 0.442 69.303 68.868 -0.012 0.000 0.948 80 T HN 0.085 nan 8.240 nan 0.000 0.531 81 P HA 0.162 nan 4.420 nan 0.000 0.233 81 P C -0.387 176.906 177.300 -0.011 0.000 1.167 81 P CA 0.311 63.404 63.100 -0.011 0.000 0.770 81 P CB 0.210 31.903 31.700 -0.011 0.000 0.837 82 V N 0.108 120.015 119.914 -0.012 0.000 3.012 82 V HA 0.239 4.359 4.120 -0.001 0.000 0.307 82 V C -0.455 175.632 176.094 -0.011 0.000 1.166 82 V CA -1.054 61.239 62.300 -0.011 0.000 0.974 82 V CB 2.260 34.077 31.823 -0.011 0.000 1.040 82 V HN -0.121 nan 8.190 nan 0.000 0.428 83 N N 3.158 121.852 118.700 -0.010 0.000 2.497 83 N HA 0.528 5.268 4.740 -0.001 0.000 0.271 83 N C -0.846 174.658 175.510 -0.009 0.000 1.142 83 N CA 0.097 53.141 53.050 -0.010 0.000 0.965 83 N CB 1.430 39.911 38.487 -0.010 0.000 1.077 83 N HN 0.552 nan 8.380 nan 0.000 0.462 84 I N 2.929 123.494 120.570 -0.008 0.000 2.447 84 I HA 0.272 4.442 4.170 -0.001 0.000 0.287 84 I C -0.398 175.716 176.117 -0.006 0.000 1.023 84 I CA -0.744 60.551 61.300 -0.009 0.000 1.083 84 I CB 1.752 39.745 38.000 -0.011 0.000 1.245 84 I HN 0.160 nan 8.210 nan 0.000 0.434 85 I N 5.581 126.147 120.570 -0.006 0.000 2.297 85 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 85 I C 0.888 177.002 176.117 -0.006 0.000 1.033 85 I CA 0.054 61.351 61.300 -0.005 0.000 1.253 85 I CB 0.451 38.447 38.000 -0.007 0.000 1.396 85 I HN 0.611 nan 8.210 nan 0.000 0.476 86 G N 5.759 114.557 108.800 -0.003 0.000 2.557 86 G HA2 0.387 4.346 3.960 -0.001 0.000 0.302 86 G HA3 0.387 4.346 3.960 -0.001 0.000 0.302 86 G C 0.898 175.796 174.900 -0.002 0.000 1.311 86 G CA -0.542 44.556 45.100 -0.003 0.000 1.030 86 G HN 0.559 nan 8.290 nan 0.000 0.509 87 R N 0.115 120.614 120.500 -0.001 0.000 2.127 87 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 87 R C 2.392 178.693 176.300 0.002 0.000 1.134 87 R CA 1.481 57.580 56.100 -0.001 0.000 0.975 87 R CB -0.180 30.120 30.300 0.001 0.000 0.865 87 R HN 0.711 nan 8.270 nan 0.000 0.447 88 N N 1.233 119.937 118.700 0.007 0.000 2.272 88 N HA -0.192 4.548 4.740 -0.001 0.000 0.185 88 N C 1.504 177.020 175.510 0.011 0.000 1.014 88 N CA 1.447 54.504 53.050 0.012 0.000 0.870 88 N CB -0.207 38.291 38.487 0.018 0.000 0.975 88 N HN 0.308 nan 8.380 nan 0.000 0.433 89 L N -0.279 120.949 121.223 0.007 0.000 2.425 89 L HA 0.218 4.557 4.340 -0.001 0.000 0.215 89 L C 2.426 179.292 176.870 -0.005 0.000 1.065 89 L CA -0.016 54.827 54.840 0.005 0.000 0.842 89 L CB -0.141 41.923 42.059 0.008 0.000 1.033 89 L HN -0.024 nan 8.230 nan 0.000 0.474 90 L N 0.240 121.457 121.223 -0.011 0.000 2.079 90 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 90 L C 2.851 179.707 176.870 -0.023 0.000 1.081 90 L CA 2.006 56.832 54.840 -0.023 0.000 0.752 90 L CB -1.027 41.020 42.059 -0.020 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.515 111.033 114.554 -0.011 0.000 2.759 91 T HA -0.221 4.129 4.350 -0.001 0.000 0.269 91 T C 1.838 176.534 174.700 -0.007 0.000 1.042 91 T CA 0.915 63.010 62.100 -0.009 0.000 1.140 91 T CB -0.245 68.622 68.868 -0.001 0.000 0.864 91 T HN 0.256 nan 8.240 nan 0.000 0.455 92 Q N 1.389 121.188 119.800 -0.002 0.000 2.167 92 Q HA 0.097 4.436 4.340 -0.001 0.000 0.202 92 Q C 2.480 178.484 176.000 0.006 0.000 0.970 92 Q CA 1.235 57.043 55.803 0.008 0.000 0.855 92 Q CB -0.485 28.262 28.738 0.015 0.000 0.911 92 Q HN 0.911 nan 8.270 nan 0.000 0.438 93 I N -3.690 116.867 120.570 -0.021 0.000 3.684 93 I HA 0.323 4.493 4.170 -0.001 0.000 0.304 93 I C 0.815 176.878 176.117 -0.091 0.000 1.278 93 I CA 0.648 61.909 61.300 -0.065 0.000 1.272 93 I CB -0.239 37.666 38.000 -0.158 0.000 1.029 93 I HN 0.134 nan 8.210 nan 0.000 0.458 94 G N 1.729 110.500 108.800 -0.047 0.000 2.160 94 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.244 94 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.244 94 G C 0.310 175.179 174.900 -0.052 0.000 1.022 94 G CA 0.027 45.105 45.100 -0.037 0.000 0.741 94 G HN 0.949 nan 8.290 nan 0.000 0.508 95 A N 0.125 122.910 122.820 -0.059 0.000 2.401 95 A HA 0.833 5.152 4.320 -0.001 0.000 0.259 95 A C 0.792 178.358 177.584 -0.030 0.000 1.103 95 A CA 1.047 53.051 52.037 -0.054 0.000 0.789 95 A CB 0.549 19.515 19.000 -0.056 0.000 1.035 95 A HN 1.886 nan 8.150 nan 0.000 0.491 96 T N 0.184 114.724 114.554 -0.023 0.000 2.903 96 T HA 0.643 4.992 4.350 -0.001 0.000 0.299 96 T C -0.529 174.174 174.700 0.004 0.000 1.093 96 T CA -0.696 61.398 62.100 -0.010 0.000 1.002 96 T CB 0.831 69.690 68.868 -0.015 0.000 1.127 96 T HN 0.431 nan 8.240 nan 0.000 0.488 97 L N 2.401 123.641 121.223 0.027 0.000 2.312 97 L HA 0.517 4.856 4.340 -0.001 0.000 0.281 97 L C 0.245 177.163 176.870 0.079 0.000 1.070 97 L CA -0.695 54.187 54.840 0.071 0.000 0.805 97 L CB 0.777 42.916 42.059 0.132 0.000 1.174 97 L HN 0.684 nan 8.230 nan 0.000 0.434 98 N N 3.971 122.737 118.700 0.109 0.000 2.295 98 N HA 0.637 5.376 4.740 -0.001 0.000 0.293 98 N C -1.233 174.391 175.510 0.190 0.000 1.040 98 N CA -0.314 52.769 53.050 0.054 0.000 0.840 98 N CB 2.675 41.168 38.487 0.010 0.000 1.468 98 N HN 0.410 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.926 119.950 -0.040 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 99 F CB 0.000 38.968 39.000 -0.052 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574