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 2g69_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGLIKVRQYD 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 0.000 177.303 177.300 0.004 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 0.791 120.600 119.800 0.015 0.000 2.357 2 Q HA 0.634 4.982 4.340 0.014 0.000 0.266 2 Q C -1.182 174.829 176.000 0.018 0.000 1.021 2 Q CA -0.464 55.346 55.803 0.013 0.000 0.784 2 Q CB 0.703 29.453 28.738 0.021 0.000 1.243 2 Q HN 0.357 nan 8.270 nan 0.000 0.465 3 I N 3.942 124.517 120.570 0.007 0.000 2.330 3 I HA 0.253 4.431 4.170 0.014 0.000 0.289 3 I C 0.694 176.810 176.117 -0.002 0.000 1.001 3 I CA -0.611 60.694 61.300 0.009 0.000 1.193 3 I CB 1.569 39.568 38.000 -0.002 0.000 1.345 3 I HN 0.619 nan 8.210 nan 0.000 0.461 4 T N 3.733 118.296 114.554 0.016 0.000 2.816 4 T HA 0.479 4.837 4.350 0.014 0.000 0.282 4 T C 0.393 175.048 174.700 -0.075 0.000 0.993 4 T CA -0.571 61.513 62.100 -0.028 0.000 0.994 4 T CB 1.305 70.218 68.868 0.074 0.000 1.025 4 T HN 0.497 nan 8.240 nan 0.000 0.529 5 L N -0.055 121.021 121.223 -0.245 0.000 3.066 5 L HA 0.337 4.685 4.340 0.014 0.000 0.265 5 L C 1.043 177.771 176.870 -0.238 0.000 1.232 5 L CA -0.594 54.112 54.840 -0.223 0.000 1.031 5 L CB -0.162 41.744 42.059 -0.254 0.000 1.379 5 L HN 0.773 nan 8.230 nan 0.000 0.563 6 W N 1.755 123.048 121.300 -0.011 0.000 2.374 6 W HA -0.091 4.577 4.660 0.013 0.000 0.288 6 W C 1.398 177.911 176.519 -0.010 0.000 1.218 6 W CA 0.461 57.800 57.345 -0.011 0.000 1.245 6 W CB 0.193 29.648 29.460 -0.008 0.000 1.126 6 W HN 0.099 nan 8.180 nan 0.000 0.545 7 K N 0.216 120.729 120.400 0.187 0.000 2.306 7 K HA 0.526 4.854 4.320 0.014 0.000 0.236 7 K C -0.157 176.470 176.600 0.045 0.000 1.013 7 K CA -1.013 55.336 56.287 0.103 0.000 0.857 7 K CB 0.915 33.468 32.500 0.089 0.000 1.214 7 K HN -0.241 nan 8.250 nan 0.000 0.449 8 R N 1.210 121.728 120.500 0.029 0.000 2.570 8 R HA 0.066 4.414 4.340 0.014 0.000 0.277 8 R C -1.923 174.382 176.300 0.008 0.000 1.039 8 R CA -1.177 54.928 56.100 0.009 0.000 1.065 8 R CB -0.025 30.279 30.300 0.007 0.000 0.964 8 R HN 0.470 nan 8.270 nan 0.000 0.428 9 P HA 0.109 nan 4.420 nan 0.000 0.238 9 P C -0.730 176.569 177.300 -0.001 0.000 1.794 9 P CA 0.127 63.225 63.100 -0.003 0.000 1.088 9 P CB 0.120 31.810 31.700 -0.017 0.000 1.923 10 L N 3.120 124.347 121.223 0.006 0.000 2.292 10 L HA 0.510 4.858 4.340 0.014 0.000 0.284 10 L C 0.862 177.737 176.870 0.008 0.000 1.065 10 L CA -0.818 54.026 54.840 0.005 0.000 0.806 10 L CB 1.591 43.655 42.059 0.007 0.000 1.175 10 L HN 0.109 nan 8.230 nan 0.000 0.431 11 V N -0.690 119.227 119.914 0.006 0.000 3.141 11 V HA 0.597 4.725 4.120 0.014 0.000 0.312 11 V C -0.081 176.019 176.094 0.010 0.000 1.157 11 V CA -0.687 61.619 62.300 0.010 0.000 1.041 11 V CB 1.917 33.747 31.823 0.011 0.000 1.071 11 V HN 0.625 nan 8.190 nan 0.000 0.441 12 T N 4.080 118.642 114.554 0.013 0.000 2.794 12 T HA 0.634 4.992 4.350 0.014 0.000 0.296 12 T C 0.043 174.751 174.700 0.013 0.000 0.949 12 T CA 0.187 62.294 62.100 0.011 0.000 1.101 12 T CB 0.284 69.158 68.868 0.011 0.000 0.905 12 T HN 0.922 nan 8.240 nan 0.000 0.516 13 I N -0.047 120.527 120.570 0.007 0.000 2.797 13 I HA 0.781 4.959 4.170 0.014 0.000 0.307 13 I C -0.505 175.612 176.117 -0.001 0.000 1.033 13 I CA -1.281 60.022 61.300 0.006 0.000 1.071 13 I CB 2.011 40.011 38.000 0.001 0.000 1.255 13 I HN 0.362 nan 8.210 nan 0.000 0.445 14 K N 5.174 125.573 120.400 -0.001 0.000 2.463 14 K HA 0.700 5.028 4.320 0.014 0.000 0.255 14 K C -1.812 174.779 176.600 -0.016 0.000 0.942 14 K CA -0.645 55.637 56.287 -0.008 0.000 0.814 14 K CB 1.944 34.441 32.500 -0.005 0.000 1.122 14 K HN 0.838 nan 8.250 nan 0.000 0.425 15 I N 2.664 123.218 120.570 -0.027 0.000 2.644 15 I HA 0.372 4.550 4.170 0.014 0.000 0.291 15 I C 0.324 176.408 176.117 -0.055 0.000 1.180 15 I CA -0.012 61.263 61.300 -0.043 0.000 1.040 15 I CB 1.861 39.830 38.000 -0.052 0.000 1.255 15 I HN 0.864 nan 8.210 nan 0.000 0.422 16 G N 4.626 113.389 108.800 -0.063 0.000 2.321 16 G HA2 -0.133 3.835 3.960 0.014 0.000 0.287 16 G HA3 -0.133 3.835 3.960 0.014 0.000 0.287 16 G C 1.048 175.923 174.900 -0.042 0.000 1.018 16 G CA 0.601 45.662 45.100 -0.064 0.000 0.855 16 G HN 2.154 nan 8.290 nan 0.000 0.507 17 G N -2.142 106.639 108.800 -0.031 0.000 2.148 17 G HA2 -0.236 3.732 3.960 0.014 0.000 0.254 17 G HA3 -0.236 3.732 3.960 0.014 0.000 0.254 17 G C 0.150 175.037 174.900 -0.020 0.000 0.981 17 G CA 1.044 46.132 45.100 -0.021 0.000 0.670 17 G HN 1.206 nan 8.290 nan 0.000 0.528 18 Q N -0.492 119.294 119.800 -0.025 0.000 2.337 18 Q HA 0.678 5.026 4.340 0.014 0.000 0.266 18 Q C 0.112 176.101 176.000 -0.019 0.000 1.023 18 Q CA -0.812 54.977 55.803 -0.022 0.000 0.829 18 Q CB 1.981 30.702 28.738 -0.029 0.000 1.306 18 Q HN 0.324 nan 8.270 nan 0.000 0.449 19 L N 2.545 123.760 121.223 -0.014 0.000 2.305 19 L HA 0.472 4.820 4.340 0.014 0.000 0.281 19 L C -0.081 176.782 176.870 -0.011 0.000 1.085 19 L CA -0.126 54.708 54.840 -0.010 0.000 0.813 19 L CB 0.491 42.547 42.059 -0.006 0.000 1.157 19 L HN 0.446 nan 8.230 nan 0.000 0.436 20 K N 2.142 122.536 120.400 -0.010 0.000 2.480 20 K HA 0.405 4.733 4.320 0.014 0.000 0.258 20 K C -1.159 175.438 176.600 -0.006 0.000 0.990 20 K CA -0.892 55.389 56.287 -0.011 0.000 0.857 20 K CB 2.810 35.301 32.500 -0.016 0.000 1.384 20 K HN 0.463 nan 8.250 nan 0.000 0.446 21 E N 0.989 121.186 120.200 -0.005 0.000 2.216 21 E HA 0.550 4.908 4.350 0.014 0.000 0.279 21 E C -1.536 175.062 176.600 -0.004 0.000 0.997 21 E CA -0.576 55.822 56.400 -0.002 0.000 0.817 21 E CB 1.341 31.041 29.700 -0.001 0.000 1.096 21 E HN 0.625 nan 8.360 nan 0.000 0.393 22 A N 3.957 126.775 122.820 -0.002 0.000 2.539 22 A HA 0.495 4.823 4.320 0.014 0.000 0.296 22 A C -1.720 175.862 177.584 -0.003 0.000 1.073 22 A CA -0.795 51.240 52.037 -0.004 0.000 0.700 22 A CB 1.364 20.361 19.000 -0.005 0.000 1.296 22 A HN 0.581 nan 8.150 nan 0.000 0.405 23 L N 1.729 122.949 121.223 -0.005 0.000 2.276 23 L HA 0.538 4.886 4.340 0.014 0.000 0.286 23 L C -0.773 176.091 176.870 -0.009 0.000 1.061 23 L CA -0.194 54.642 54.840 -0.007 0.000 0.807 23 L CB 0.593 42.648 42.059 -0.007 0.000 1.177 23 L HN 0.575 nan 8.230 nan 0.000 0.429 24 L N 5.119 126.335 121.223 -0.012 0.000 2.325 24 L HA 0.299 4.648 4.340 0.014 0.000 0.284 24 L C -0.467 176.392 176.870 -0.017 0.000 1.089 24 L CA -0.091 54.740 54.840 -0.015 0.000 0.836 24 L CB 0.415 42.463 42.059 -0.019 0.000 1.184 24 L HN 0.592 nan 8.230 nan 0.000 0.444 25 D N 1.968 122.359 120.400 -0.015 0.000 2.454 25 D HA 0.106 4.754 4.640 0.014 0.000 0.247 25 D C 1.169 177.461 176.300 -0.014 0.000 1.129 25 D CA -0.377 53.614 54.000 -0.016 0.000 0.877 25 D CB 1.510 42.303 40.800 -0.013 0.000 1.082 25 D HN 0.581 nan 8.370 nan 0.000 0.537 26 T N -0.239 114.305 114.554 -0.016 0.000 3.007 26 T HA 0.012 4.370 4.350 0.014 0.000 0.270 26 T C 1.674 176.368 174.700 -0.010 0.000 1.107 26 T CA 0.749 62.842 62.100 -0.012 0.000 1.118 26 T CB 0.062 68.924 68.868 -0.011 0.000 0.889 26 T HN 0.297 nan 8.240 nan 0.000 0.506 27 G N 0.603 109.395 108.800 -0.013 0.000 2.985 27 G HA2 0.508 4.476 3.960 0.014 0.000 0.209 27 G HA3 0.508 4.476 3.960 0.014 0.000 0.209 27 G C 0.424 175.319 174.900 -0.008 0.000 1.165 27 G CA 0.021 45.115 45.100 -0.011 0.000 0.776 27 G HN 0.817 nan 8.290 nan 0.000 0.541 28 A N 0.355 123.171 122.820 -0.006 0.000 2.292 28 A HA 0.542 4.870 4.320 0.014 0.000 0.319 28 A C 0.650 178.234 177.584 -0.001 0.000 1.206 28 A CA -0.498 51.537 52.037 -0.003 0.000 0.835 28 A CB 0.914 19.912 19.000 -0.004 0.000 1.164 28 A HN 0.050 nan 8.150 nan 0.000 0.505 29 D N 0.821 121.222 120.400 0.002 0.000 2.149 29 D HA -0.014 4.634 4.640 0.014 0.000 0.201 29 D C -0.030 176.274 176.300 0.007 0.000 0.972 29 D CA 1.446 55.448 54.000 0.004 0.000 0.835 29 D CB 0.275 41.078 40.800 0.005 0.000 0.966 29 D HN 0.616 nan 8.370 nan 0.000 0.476 30 D N -0.672 119.732 120.400 0.007 0.000 2.497 30 D HA 0.303 4.951 4.640 0.014 0.000 0.243 30 D C -0.433 175.873 176.300 0.010 0.000 1.039 30 D CA -0.347 53.660 54.000 0.011 0.000 1.052 30 D CB 1.727 42.535 40.800 0.015 0.000 1.344 30 D HN -0.282 nan 8.370 nan 0.000 0.553 31 T N 0.484 115.046 114.554 0.014 0.000 2.771 31 T HA 0.494 4.852 4.350 0.014 0.000 0.281 31 T C -0.341 174.366 174.700 0.012 0.000 0.982 31 T CA -0.520 61.586 62.100 0.011 0.000 0.978 31 T CB 1.133 70.008 68.868 0.012 0.000 0.930 31 T HN 0.048 nan 8.240 nan 0.000 0.447 32 V N 5.275 125.192 119.914 0.005 0.000 2.483 32 V HA 0.557 4.686 4.120 0.014 0.000 0.297 32 V C -0.679 175.412 176.094 -0.006 0.000 1.027 32 V CA -0.922 61.379 62.300 0.002 0.000 0.855 32 V CB 1.560 33.383 31.823 -0.000 0.000 0.995 32 V HN 0.711 nan 8.190 nan 0.000 0.424 33 I N 3.277 123.841 120.570 -0.010 0.000 2.569 33 I HA 0.424 4.602 4.170 0.014 0.000 0.296 33 I C 0.560 176.660 176.117 -0.028 0.000 1.028 33 I CA -0.735 60.553 61.300 -0.021 0.000 1.082 33 I CB 2.205 40.186 38.000 -0.031 0.000 1.264 33 I HN 0.900 nan 8.210 nan 0.000 0.429 34 E N 4.280 124.462 120.200 -0.029 0.000 2.438 34 E HA 0.031 4.389 4.350 0.014 0.000 0.261 34 E C -0.568 176.007 176.600 -0.043 0.000 1.103 34 E CA -0.392 55.989 56.400 -0.032 0.000 0.959 34 E CB 0.436 30.120 29.700 -0.027 0.000 0.958 34 E HN 0.450 nan 8.360 nan 0.000 0.447 35 E N 1.467 121.640 120.200 -0.044 0.000 2.502 35 E HA 0.059 4.417 4.350 0.014 0.000 0.261 35 E C 0.052 176.619 176.600 -0.054 0.000 0.974 35 E CA 0.688 57.055 56.400 -0.054 0.000 0.936 35 E CB 0.277 29.947 29.700 -0.050 0.000 0.926 35 E HN 0.455 nan 8.360 nan 0.000 0.459 36 M N -0.671 118.888 119.600 -0.067 0.000 2.833 36 M HA 0.320 4.808 4.480 0.014 0.000 0.270 36 M C -0.713 175.542 176.300 -0.074 0.000 1.209 36 M CA -1.089 54.171 55.300 -0.067 0.000 0.826 36 M CB 1.726 34.279 32.600 -0.080 0.000 1.657 36 M HN 0.220 nan 8.290 nan 0.000 0.492 37 S N 1.638 117.303 115.700 -0.058 0.000 2.481 37 S HA 0.559 5.038 4.470 0.014 0.000 0.282 37 S C -0.931 173.616 174.600 -0.088 0.000 1.243 37 S CA -0.222 57.950 58.200 -0.047 0.000 1.078 37 S CB -0.665 62.519 63.200 -0.026 0.000 0.916 37 S HN 0.557 nan 8.310 nan 0.000 0.495 38 L N 6.125 127.287 121.223 -0.101 0.000 2.409 38 L HA 0.624 4.973 4.340 0.014 0.000 0.262 38 L C -2.025 174.843 176.870 -0.002 0.000 0.992 38 L CA -1.806 52.941 54.840 -0.156 0.000 0.817 38 L CB 2.246 44.004 42.059 -0.501 0.000 1.350 38 L HN 0.535 nan 8.230 nan 0.000 0.411 39 P HA 0.689 nan 4.420 nan 0.000 0.281 39 P C -0.237 177.186 177.300 0.205 0.000 1.264 39 P CA -0.096 63.067 63.100 0.105 0.000 0.824 39 P CB 1.772 33.506 31.700 0.057 0.000 1.092 40 G N 0.765 109.700 108.800 0.226 0.000 2.541 40 G HA2 0.095 4.063 3.960 0.014 0.000 0.686 40 G HA3 0.095 4.063 3.960 0.014 0.000 0.686 40 G C -0.750 174.326 174.900 0.294 0.000 1.286 40 G CA -0.496 44.747 45.100 0.239 0.000 0.894 40 G HN 0.965 nan 8.290 nan 0.000 0.575 41 R N -0.320 120.274 120.500 0.156 0.000 2.528 41 R HA 0.850 5.199 4.340 0.014 0.000 0.271 41 R C 0.375 176.658 176.300 -0.028 0.000 1.056 41 R CA -0.145 55.947 56.100 -0.014 0.000 1.117 41 R CB 0.907 31.160 30.300 -0.078 0.000 1.085 41 R HN 1.492 nan 8.270 nan 0.000 0.530 42 W N -0.989 120.151 121.300 -0.267 0.000 3.074 42 W HA 0.561 5.223 4.660 0.003 0.000 0.332 42 W C -1.658 174.710 176.519 -0.252 0.000 1.253 42 W CA -1.198 55.874 57.345 -0.454 0.000 1.180 42 W CB 0.973 29.851 29.460 -0.970 0.000 1.445 42 W HN 0.492 nan 8.180 nan 0.000 0.573 43 K N 2.281 122.769 120.400 0.147 0.000 2.324 43 K HA 0.448 4.776 4.320 0.014 0.000 0.253 43 K C -2.503 174.282 176.600 0.308 0.000 0.932 43 K CA -1.720 54.627 56.287 0.099 0.000 0.799 43 K CB 2.359 34.874 32.500 0.025 0.000 1.154 43 K HN -0.014 nan 8.250 nan 0.000 0.425 44 P HA 0.148 nan 4.420 nan 0.000 0.276 44 P C -1.022 176.356 177.300 0.129 0.000 1.230 44 P CA -0.308 62.966 63.100 0.290 0.000 0.776 44 P CB 0.873 32.724 31.700 0.251 0.000 0.888 45 K N 2.483 122.934 120.400 0.086 0.000 2.509 45 K HA 0.606 4.934 4.320 0.014 0.000 0.266 45 K C -0.204 176.415 176.600 0.032 0.000 0.987 45 K CA -0.762 55.554 56.287 0.049 0.000 0.868 45 K CB 2.125 34.649 32.500 0.040 0.000 1.421 45 K HN 0.499 nan 8.250 nan 0.000 0.444 46 M N 2.413 122.027 119.600 0.023 0.000 2.465 46 M HA 0.569 5.057 4.480 0.014 0.000 0.316 46 M C -0.073 176.234 176.300 0.011 0.000 1.121 46 M CA -0.913 54.396 55.300 0.015 0.000 0.934 46 M CB 1.775 34.384 32.600 0.014 0.000 1.692 46 M HN 0.624 nan 8.290 nan 0.000 0.444 47 I N -1.389 119.185 120.570 0.007 0.000 3.145 47 I HA 0.885 5.063 4.170 0.014 0.000 0.313 47 I C 0.178 176.297 176.117 0.003 0.000 1.122 47 I CA -1.114 60.189 61.300 0.005 0.000 0.987 47 I CB 1.958 39.961 38.000 0.005 0.000 1.236 47 I HN 0.667 nan 8.210 nan 0.000 0.453 48 G N 0.713 109.515 108.800 0.002 0.000 2.398 48 G HA2 0.517 4.485 3.960 0.014 0.000 0.246 48 G HA3 0.517 4.485 3.960 0.014 0.000 0.246 48 G C -0.179 174.720 174.900 -0.001 0.000 1.289 48 G CA 0.162 45.262 45.100 0.001 0.000 0.869 48 G HN 1.126 nan 8.290 nan 0.000 0.543 49 G N 0.185 108.983 108.800 -0.002 0.000 2.798 49 G HA2 0.525 4.493 3.960 0.014 0.000 0.286 49 G HA3 0.525 4.493 3.960 0.014 0.000 0.286 49 G C -0.437 174.461 174.900 -0.003 0.000 1.389 49 G CA -1.138 43.959 45.100 -0.003 0.000 0.894 49 G HN 0.689 nan 8.290 nan 0.000 0.488 50 I N 1.300 121.868 120.570 -0.004 0.000 2.668 50 I HA 0.267 4.445 4.170 0.014 0.000 0.285 50 I C 1.549 177.664 176.117 -0.003 0.000 1.168 50 I CA 1.935 63.233 61.300 -0.004 0.000 1.424 50 I CB 0.738 38.736 38.000 -0.004 0.000 1.377 50 I HN 1.046 nan 8.210 nan 0.000 0.560 51 G N 3.872 112.670 108.800 -0.002 0.000 2.258 51 G HA2 -0.096 3.872 3.960 0.014 0.000 0.233 51 G HA3 -0.096 3.872 3.960 0.014 0.000 0.233 51 G C 0.384 175.283 174.900 -0.001 0.000 1.006 51 G CA -0.132 44.967 45.100 -0.002 0.000 0.620 51 G HN 1.362 nan 8.290 nan 0.000 0.511 52 G N -1.147 107.652 108.800 -0.001 0.000 2.368 52 G HA2 0.463 4.431 3.960 0.014 0.000 0.269 52 G HA3 0.463 4.431 3.960 0.014 0.000 0.269 52 G C -0.767 174.133 174.900 -0.001 0.000 1.291 52 G CA -0.383 44.717 45.100 -0.001 0.000 0.903 52 G HN 0.881 nan 8.290 nan 0.000 0.483 53 L N 1.456 122.679 121.223 0.001 0.000 2.436 53 L HA 0.600 4.949 4.340 0.014 0.000 0.265 53 L C 0.636 177.506 176.870 -0.001 0.000 1.168 53 L CA -0.518 54.322 54.840 0.001 0.000 0.815 53 L CB 0.871 42.931 42.059 0.003 0.000 1.109 53 L HN 0.652 nan 8.230 nan 0.000 0.462 54 I N -0.901 119.668 120.570 -0.002 0.000 2.785 54 I HA 0.504 4.682 4.170 0.014 0.000 0.302 54 I C -0.746 175.367 176.117 -0.005 0.000 1.069 54 I CA -1.235 60.062 61.300 -0.005 0.000 1.045 54 I CB 2.059 40.053 38.000 -0.009 0.000 1.236 54 I HN 0.333 nan 8.210 nan 0.000 0.429 55 K N 4.089 124.483 120.400 -0.010 0.000 2.297 55 K HA 0.544 4.872 4.320 0.014 0.000 0.286 55 K C -0.682 175.895 176.600 -0.037 0.000 1.053 55 K CA -0.296 55.983 56.287 -0.013 0.000 0.940 55 K CB 0.941 33.435 32.500 -0.010 0.000 1.019 55 K HN 0.608 nan 8.250 nan 0.000 0.475 56 V N 0.910 120.802 119.914 -0.037 0.000 3.001 56 V HA 0.656 4.784 4.120 0.014 0.000 0.314 56 V C -0.527 175.502 176.094 -0.109 0.000 1.099 56 V CA -1.173 61.088 62.300 -0.066 0.000 0.989 56 V CB 2.076 33.883 31.823 -0.026 0.000 1.040 56 V HN 0.617 nan 8.190 nan 0.000 0.434 57 R N 1.843 122.221 120.500 -0.204 0.000 2.255 57 R HA 0.441 4.789 4.340 0.014 0.000 0.326 57 R C -0.557 175.688 176.300 -0.092 0.000 0.986 57 R CA -0.401 55.499 56.100 -0.332 0.000 0.847 57 R CB 1.687 31.442 30.300 -0.908 0.000 1.111 57 R HN 0.891 nan 8.270 nan 0.000 0.452 58 Q N 3.630 123.432 119.800 0.003 0.000 2.322 58 Q HA 0.161 4.510 4.340 0.014 0.000 0.256 58 Q C -1.372 174.637 176.000 0.015 0.000 0.960 58 Q CA -0.368 55.467 55.803 0.054 0.000 0.934 58 Q CB 0.618 29.395 28.738 0.065 0.000 1.200 58 Q HN 0.497 nan 8.270 nan 0.000 0.435 59 Y N 2.633 122.991 120.300 0.097 0.000 2.328 59 Y HA 0.281 4.838 4.550 0.011 0.000 0.337 59 Y C -0.113 175.828 175.900 0.068 0.000 1.008 59 Y CA -0.678 57.484 58.100 0.103 0.000 1.129 59 Y CB 1.290 39.795 38.460 0.076 0.000 1.185 59 Y HN 0.572 nan 8.280 nan 0.000 0.476 60 D N 2.360 122.878 120.400 0.196 0.000 2.217 60 D HA 0.233 4.881 4.640 0.014 0.000 0.248 60 D C -0.309 176.061 176.300 0.117 0.000 1.008 60 D CA -0.419 53.655 54.000 0.124 0.000 0.914 60 D CB 1.476 42.325 40.800 0.081 0.000 1.182 60 D HN 0.560 nan 8.370 nan 0.000 0.451 61 Q N -0.398 119.451 119.800 0.081 0.000 2.478 61 Q HA -0.156 4.193 4.340 0.014 0.000 0.286 61 Q C -0.542 175.495 176.000 0.062 0.000 1.299 61 Q CA 0.431 56.271 55.803 0.062 0.000 0.826 61 Q CB -0.998 27.773 28.738 0.055 0.000 1.199 61 Q HN 0.367 nan 8.270 nan 0.000 0.451 62 I N 1.219 121.825 120.570 0.061 0.000 2.395 62 I HA 0.186 4.364 4.170 0.014 0.000 0.289 62 I C 0.785 176.913 176.117 0.019 0.000 1.023 62 I CA -0.681 60.639 61.300 0.034 0.000 1.350 62 I CB 0.650 38.661 38.000 0.018 0.000 1.409 62 I HN 0.179 nan 8.210 nan 0.000 0.507 63 I N 7.326 127.901 120.570 0.008 0.000 2.371 63 I HA 0.346 4.524 4.170 0.014 0.000 0.290 63 I C 0.154 176.269 176.117 -0.003 0.000 1.028 63 I CA -0.209 61.095 61.300 0.006 0.000 1.345 63 I CB 1.009 39.013 38.000 0.005 0.000 1.407 63 I HN 0.449 nan 8.210 nan 0.000 0.501 64 I N 5.254 125.827 120.570 0.005 0.000 2.686 64 I HA 0.372 4.550 4.170 0.014 0.000 0.295 64 I C -0.644 175.481 176.117 0.014 0.000 1.114 64 I CA -0.513 60.788 61.300 0.002 0.000 1.038 64 I CB 2.604 40.605 38.000 0.001 0.000 1.238 64 I HN 0.628 nan 8.210 nan 0.000 0.420 65 E N 6.996 127.204 120.200 0.014 0.000 2.166 65 E HA 0.542 4.900 4.350 0.014 0.000 0.275 65 E C -1.411 175.211 176.600 0.037 0.000 0.941 65 E CA -0.688 55.729 56.400 0.029 0.000 0.784 65 E CB 1.583 31.294 29.700 0.017 0.000 1.115 65 E HN 0.502 nan 8.360 nan 0.000 0.399 66 I N 3.713 124.322 120.570 0.065 0.000 2.420 66 I HA 0.306 4.484 4.170 0.014 0.000 0.282 66 I C 0.261 176.435 176.117 0.096 0.000 1.019 66 I CA -0.455 60.878 61.300 0.055 0.000 1.130 66 I CB 1.632 39.651 38.000 0.032 0.000 1.262 66 I HN 0.786 nan 8.210 nan 0.000 0.454 67 A N 4.806 127.672 122.820 0.076 0.000 2.704 67 A HA -0.112 4.216 4.320 0.014 0.000 0.299 67 A C 1.493 179.184 177.584 0.179 0.000 1.507 67 A CA 1.073 53.171 52.037 0.103 0.000 0.776 67 A CB -1.790 17.263 19.000 0.087 0.000 1.027 67 A HN 1.793 nan 8.150 nan 0.000 0.475 68 G N -2.651 106.215 108.800 0.110 0.000 2.175 68 G HA2 -0.203 3.766 3.960 0.014 0.000 0.244 68 G HA3 -0.203 3.766 3.960 0.014 0.000 0.244 68 G C -0.139 174.732 174.900 -0.047 0.000 0.982 68 G CA 0.812 45.928 45.100 0.026 0.000 0.641 68 G HN 1.680 nan 8.290 nan 0.000 0.527 69 H N 0.593 119.664 119.070 0.001 0.000 2.519 69 H HA 0.604 5.168 4.556 0.013 0.000 0.316 69 H C 0.331 175.660 175.328 0.001 0.000 1.065 69 H CA -0.312 55.736 56.048 0.001 0.000 1.264 69 H CB 1.206 30.970 29.762 0.002 0.000 1.413 69 H HN 0.189 nan 8.280 nan 0.000 0.465 70 K N 1.953 122.398 120.400 0.075 0.000 2.249 70 K HA 0.694 5.022 4.320 0.014 0.000 0.280 70 K C -0.681 175.951 176.600 0.054 0.000 1.033 70 K CA -0.478 55.837 56.287 0.047 0.000 0.946 70 K CB 0.850 33.360 32.500 0.017 0.000 1.005 70 K HN 0.730 nan 8.250 nan 0.000 0.469 71 A N 3.672 126.516 122.820 0.041 0.000 2.539 71 A HA 0.629 4.957 4.320 0.014 0.000 0.296 71 A C -1.160 176.439 177.584 0.026 0.000 1.073 71 A CA -0.823 51.235 52.037 0.035 0.000 0.700 71 A CB 0.899 19.920 19.000 0.035 0.000 1.296 71 A HN 0.669 nan 8.150 nan 0.000 0.405 72 I N 1.255 121.841 120.570 0.025 0.000 2.406 72 I HA 0.725 4.903 4.170 0.014 0.000 0.290 72 I C 0.636 176.770 176.117 0.027 0.000 0.999 72 I CA -0.208 61.107 61.300 0.025 0.000 1.124 72 I CB 2.003 40.018 38.000 0.025 0.000 1.289 72 I HN 0.958 nan 8.210 nan 0.000 0.441 73 G N 3.231 112.050 108.800 0.032 0.000 2.427 73 G HA2 0.319 4.287 3.960 0.014 0.000 0.306 73 G HA3 0.319 4.287 3.960 0.014 0.000 0.306 73 G C -1.347 173.582 174.900 0.049 0.000 1.280 73 G CA -0.527 44.595 45.100 0.036 0.000 0.837 73 G HN 0.353 nan 8.290 nan 0.000 0.482 74 T N 0.207 114.792 114.554 0.051 0.000 2.856 74 T HA 0.561 4.919 4.350 0.014 0.000 0.292 74 T C -0.246 174.495 174.700 0.069 0.000 0.980 74 T CA -0.070 62.072 62.100 0.071 0.000 1.091 74 T CB 1.388 70.292 68.868 0.061 0.000 0.936 74 T HN 0.571 nan 8.240 nan 0.000 0.503 75 V N 4.586 124.559 119.914 0.099 0.000 2.588 75 V HA 0.443 4.572 4.120 0.014 0.000 0.304 75 V C -0.377 175.789 176.094 0.120 0.000 1.042 75 V CA -0.934 61.414 62.300 0.081 0.000 0.877 75 V CB 1.818 33.667 31.823 0.045 0.000 0.996 75 V HN 0.711 nan 8.190 nan 0.000 0.425 76 L N 4.829 126.097 121.223 0.075 0.000 2.275 76 L HA 0.632 4.981 4.340 0.014 0.000 0.288 76 L C -0.641 176.258 176.870 0.048 0.000 1.046 76 L CA -0.664 54.217 54.840 0.067 0.000 0.805 76 L CB 1.627 43.708 42.059 0.035 0.000 1.193 76 L HN 0.344 nan 8.230 nan 0.000 0.426 77 V N 2.710 122.658 119.914 0.057 0.000 2.409 77 V HA 0.914 5.042 4.120 0.014 0.000 0.291 77 V C 0.403 176.471 176.094 -0.043 0.000 1.020 77 V CA -0.228 62.079 62.300 0.012 0.000 0.848 77 V CB 1.245 33.093 31.823 0.041 0.000 0.990 77 V HN 0.989 nan 8.190 nan 0.000 0.430 78 G N 5.432 114.206 108.800 -0.044 0.000 2.430 78 G HA2 0.488 4.456 3.960 0.014 0.000 0.300 78 G HA3 0.488 4.456 3.960 0.014 0.000 0.300 78 G C -3.267 171.610 174.900 -0.038 0.000 1.330 78 G CA -0.648 44.420 45.100 -0.053 0.000 0.813 78 G HN 0.367 nan 8.290 nan 0.000 0.487 79 P HA 0.218 nan 4.420 nan 0.000 0.231 79 P C -0.051 177.238 177.300 -0.019 0.000 1.811 79 P CA 0.270 63.355 63.100 -0.026 0.000 1.051 79 P CB 0.291 31.977 31.700 -0.024 0.000 1.951 80 T N 2.717 117.260 114.554 -0.018 0.000 2.909 80 T HA 0.356 4.714 4.350 0.014 0.000 0.286 80 T C -1.047 173.645 174.700 -0.012 0.000 1.002 80 T CA -2.067 60.025 62.100 -0.014 0.000 1.074 80 T CB 0.788 69.649 68.868 -0.013 0.000 0.984 80 T HN 0.110 nan 8.240 nan 0.000 0.495 81 P HA 0.142 nan 4.420 nan 0.000 0.229 81 P C -0.282 177.013 177.300 -0.008 0.000 1.160 81 P CA 0.318 63.413 63.100 -0.009 0.000 0.777 81 P CB 0.270 31.966 31.700 -0.007 0.000 0.814 82 V N 1.121 121.030 119.914 -0.008 0.000 2.686 82 V HA 0.238 4.366 4.120 0.014 0.000 0.306 82 V C -0.362 175.727 176.094 -0.009 0.000 1.065 82 V CA -1.003 61.292 62.300 -0.008 0.000 0.894 82 V CB 1.925 33.744 31.823 -0.006 0.000 1.004 82 V HN -0.065 nan 8.190 nan 0.000 0.424 83 N N 4.287 122.981 118.700 -0.010 0.000 2.475 83 N HA 0.445 5.193 4.740 0.014 0.000 0.267 83 N C -0.726 174.779 175.510 -0.008 0.000 1.169 83 N CA 0.154 53.198 53.050 -0.010 0.000 0.947 83 N CB 1.340 39.820 38.487 -0.012 0.000 1.061 83 N HN 0.565 nan 8.380 nan 0.000 0.466 84 I N 3.282 123.848 120.570 -0.007 0.000 2.389 84 I HA 0.272 4.450 4.170 0.014 0.000 0.288 84 I C -0.225 175.889 176.117 -0.004 0.000 0.999 84 I CA -0.714 60.582 61.300 -0.006 0.000 1.129 84 I CB 1.534 39.531 38.000 -0.005 0.000 1.288 84 I HN 0.168 nan 8.210 nan 0.000 0.444 85 I N 5.810 126.377 120.570 -0.005 0.000 2.297 85 I HA 0.363 4.541 4.170 0.014 0.000 0.291 85 I C 0.886 177.000 176.117 -0.005 0.000 1.033 85 I CA 0.031 61.329 61.300 -0.004 0.000 1.253 85 I CB 0.362 38.359 38.000 -0.005 0.000 1.396 85 I HN 0.611 nan 8.210 nan 0.000 0.476 86 G N 5.783 114.582 108.800 -0.001 0.000 2.568 86 G HA2 0.386 4.354 3.960 0.014 0.000 0.293 86 G HA3 0.386 4.354 3.960 0.014 0.000 0.293 86 G C 0.872 175.771 174.900 -0.001 0.000 1.347 86 G CA -0.535 44.565 45.100 -0.001 0.000 1.039 86 G HN 0.555 nan 8.290 nan 0.000 0.523 87 R N -0.440 120.060 120.500 -0.000 0.000 2.152 87 R HA -0.133 4.215 4.340 0.014 0.000 0.232 87 R C 2.353 178.655 176.300 0.003 0.000 1.117 87 R CA 1.547 57.647 56.100 -0.000 0.000 0.981 87 R CB -0.369 29.932 30.300 0.001 0.000 0.870 87 R HN 0.794 nan 8.270 nan 0.000 0.451 88 N N 0.613 119.317 118.700 0.007 0.000 2.192 88 N HA -0.190 4.558 4.740 0.014 0.000 0.188 88 N C 1.518 177.034 175.510 0.011 0.000 1.013 88 N CA 1.235 54.292 53.050 0.010 0.000 0.863 88 N CB -0.156 38.340 38.487 0.015 0.000 0.990 88 N HN 0.208 nan 8.380 nan 0.000 0.430 89 L N -0.527 120.701 121.223 0.008 0.000 2.425 89 L HA 0.211 4.560 4.340 0.014 0.000 0.215 89 L C 2.076 178.946 176.870 0.000 0.000 1.065 89 L CA -0.013 54.831 54.840 0.008 0.000 0.842 89 L CB -0.134 41.931 42.059 0.009 0.000 1.033 89 L HN 0.169 nan 8.230 nan 0.000 0.474 90 L N 0.163 121.382 121.223 -0.006 0.000 2.127 90 L HA -0.198 4.150 4.340 0.014 0.000 0.211 90 L C 2.771 179.632 176.870 -0.016 0.000 1.089 90 L CA 1.932 56.762 54.840 -0.017 0.000 0.757 90 L CB -1.043 41.005 42.059 -0.017 0.000 0.899 90 L HN 0.443 nan 8.230 nan 0.000 0.434 91 T N -3.844 110.706 114.554 -0.006 0.000 2.867 91 T HA -0.174 4.184 4.350 0.014 0.000 0.268 91 T C 1.801 176.501 174.700 -0.000 0.000 1.057 91 T CA 0.692 62.790 62.100 -0.004 0.000 1.136 91 T CB -0.188 68.680 68.868 0.001 0.000 0.874 91 T HN 0.243 nan 8.240 nan 0.000 0.466 92 Q N 1.258 121.061 119.800 0.005 0.000 2.297 92 Q HA 0.166 4.514 4.340 0.014 0.000 0.204 92 Q C 2.276 178.288 176.000 0.019 0.000 0.962 92 Q CA 0.827 56.638 55.803 0.014 0.000 0.879 92 Q CB -0.366 28.384 28.738 0.019 0.000 0.947 92 Q HN 0.892 nan 8.270 nan 0.000 0.462 93 I N -4.532 116.039 120.570 0.002 0.000 3.928 93 I HA 0.409 4.587 4.170 0.014 0.000 0.335 93 I C 0.737 176.826 176.117 -0.047 0.000 1.325 93 I CA 0.424 61.717 61.300 -0.012 0.000 1.107 93 I CB 0.027 37.989 38.000 -0.063 0.000 1.014 93 I HN 0.092 nan 8.210 nan 0.000 0.400 94 G N 1.996 110.781 108.800 -0.026 0.000 2.176 94 G HA2 -0.225 3.743 3.960 0.014 0.000 0.252 94 G HA3 -0.225 3.743 3.960 0.014 0.000 0.252 94 G C 0.371 175.244 174.900 -0.044 0.000 1.024 94 G CA 0.071 45.157 45.100 -0.025 0.000 0.755 94 G HN 0.938 nan 8.290 nan 0.000 0.507 95 A N 0.210 122.998 122.820 -0.053 0.000 2.440 95 A HA 0.759 5.087 4.320 0.014 0.000 0.251 95 A C 0.850 178.416 177.584 -0.029 0.000 1.089 95 A CA 1.169 53.173 52.037 -0.054 0.000 0.779 95 A CB 0.404 19.371 19.000 -0.054 0.000 1.022 95 A HN 1.886 nan 8.150 nan 0.000 0.492 96 T N 0.355 114.895 114.554 -0.024 0.000 2.906 96 T HA 0.640 4.998 4.350 0.014 0.000 0.295 96 T C -0.516 174.187 174.700 0.005 0.000 1.061 96 T CA -0.729 61.365 62.100 -0.009 0.000 1.000 96 T CB 0.973 69.833 68.868 -0.013 0.000 1.103 96 T HN 0.451 nan 8.240 nan 0.000 0.486 97 L N 2.512 123.752 121.223 0.028 0.000 2.275 97 L HA 0.506 4.854 4.340 0.014 0.000 0.288 97 L C -0.019 176.910 176.870 0.098 0.000 1.046 97 L CA -0.714 54.170 54.840 0.073 0.000 0.805 97 L CB 0.858 42.982 42.059 0.109 0.000 1.193 97 L HN 0.719 nan 8.230 nan 0.000 0.426 98 N N 4.543 123.318 118.700 0.126 0.000 2.296 98 N HA 0.641 5.389 4.740 0.014 0.000 0.294 98 N C -1.247 174.394 175.510 0.219 0.000 1.033 98 N CA -0.288 52.809 53.050 0.079 0.000 0.839 98 N CB 2.689 41.192 38.487 0.026 0.000 1.395 98 N HN 0.358 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.935 119.950 -0.026 0.000 2.286 99 F HA 0.000 4.535 4.527 0.013 0.000 0.279 99 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574