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 2fdd_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPI VTIKIGGQQR EALLDTGADD TVLEDINLPG RWKPKIIGGV DATA SEQUENCE GGFVKVRQYD QVPIEICGHK VIGTVLVGPT PANIIGRNLM 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.606 120.421 119.800 0.025 0.000 2.342 2 Q HA 0.730 5.069 4.340 -0.002 0.000 0.267 2 Q C -1.280 174.732 176.000 0.021 0.000 1.038 2 Q CA -0.835 54.983 55.803 0.025 0.000 0.832 2 Q CB 1.617 30.375 28.738 0.034 0.000 1.323 2 Q HN 0.445 nan 8.270 nan 0.000 0.448 3 I N 3.513 124.087 120.570 0.007 0.000 2.411 3 I HA 0.256 4.425 4.170 -0.002 0.000 0.284 3 I C -0.033 176.071 176.117 -0.022 0.000 1.012 3 I CA -0.780 60.508 61.300 -0.021 0.000 1.119 3 I CB 1.885 39.855 38.000 -0.051 0.000 1.261 3 I HN 0.690 nan 8.210 nan 0.000 0.448 4 T N 3.599 118.147 114.554 -0.009 0.000 2.904 4 T HA 0.443 4.792 4.350 -0.002 0.000 0.290 4 T C 0.584 175.206 174.700 -0.129 0.000 1.018 4 T CA -0.650 61.467 62.100 0.029 0.000 1.075 4 T CB 1.459 70.459 68.868 0.220 0.000 0.986 4 T HN 0.444 nan 8.240 nan 0.000 0.523 5 L N 1.603 122.795 121.223 -0.053 0.000 2.728 5 L HA 0.228 4.567 4.340 -0.002 0.000 0.235 5 L C 1.799 178.624 176.870 -0.075 0.000 1.197 5 L CA -0.630 54.144 54.840 -0.111 0.000 0.992 5 L CB -0.443 41.593 42.059 -0.038 0.000 1.263 5 L HN 0.813 nan 8.230 nan 0.000 0.484 6 W N 1.331 122.634 121.300 0.004 0.000 2.699 6 W HA 0.021 4.680 4.660 -0.001 0.000 0.249 6 W C 0.300 176.820 176.519 0.001 0.000 1.280 6 W CA -0.229 57.117 57.345 0.002 0.000 1.345 6 W CB -0.592 28.870 29.460 0.003 0.000 1.128 6 W HN 0.358 nan 8.180 nan 0.000 0.642 7 Q N 0.547 120.027 119.800 -0.533 0.000 2.495 7 Q HA 0.540 4.879 4.340 -0.002 0.000 0.287 7 Q C -0.732 175.066 176.000 -0.337 0.000 1.078 7 Q CA -1.164 54.364 55.803 -0.458 0.000 0.793 7 Q CB 1.385 29.580 28.738 -0.906 0.000 1.459 7 Q HN -0.085 nan 8.270 nan 0.000 0.422 8 R N 1.466 121.842 120.500 -0.206 0.000 2.522 8 R HA 0.147 4.486 4.340 -0.002 0.000 0.284 8 R C -1.919 174.273 176.300 -0.179 0.000 1.032 8 R CA -1.131 54.879 56.100 -0.150 0.000 1.049 8 R CB 0.022 30.266 30.300 -0.094 0.000 0.956 8 R HN 0.454 nan 8.270 nan 0.000 0.422 9 P HA 0.070 nan 4.420 nan 0.000 0.244 9 P C -0.547 176.696 177.300 -0.095 0.000 1.769 9 P CA 0.107 63.127 63.100 -0.134 0.000 1.102 9 P CB 0.139 31.776 31.700 -0.106 0.000 1.937 10 I N 3.730 124.242 120.570 -0.097 0.000 2.428 10 I HA 0.252 4.421 4.170 -0.002 0.000 0.289 10 I C 1.008 177.093 176.117 -0.054 0.000 1.019 10 I CA -0.733 60.528 61.300 -0.066 0.000 1.351 10 I CB 1.538 39.501 38.000 -0.062 0.000 1.412 10 I HN 0.074 nan 8.210 nan 0.000 0.513 11 V N 2.456 122.347 119.914 -0.038 0.000 3.102 11 V HA 0.675 4.794 4.120 -0.002 0.000 0.312 11 V C -0.090 175.993 176.094 -0.019 0.000 1.135 11 V CA -0.645 61.639 62.300 -0.026 0.000 1.022 11 V CB 1.786 33.597 31.823 -0.020 0.000 1.056 11 V HN 0.707 nan 8.190 nan 0.000 0.436 12 T N 4.124 118.672 114.554 -0.011 0.000 2.845 12 T HA 0.728 5.077 4.350 -0.002 0.000 0.288 12 T C -0.040 174.657 174.700 -0.004 0.000 0.980 12 T CA 0.023 62.118 62.100 -0.009 0.000 1.071 12 T CB 0.759 69.624 68.868 -0.006 0.000 0.941 12 T HN 0.969 nan 8.240 nan 0.000 0.487 13 I N -0.510 120.056 120.570 -0.007 0.000 3.002 13 I HA 0.779 4.948 4.170 -0.002 0.000 0.310 13 I C -0.854 175.258 176.117 -0.007 0.000 1.087 13 I CA -1.287 60.011 61.300 -0.004 0.000 1.017 13 I CB 2.382 40.378 38.000 -0.008 0.000 1.226 13 I HN 0.383 nan 8.210 nan 0.000 0.443 14 K N 4.631 125.028 120.400 -0.005 0.000 2.463 14 K HA 0.685 5.004 4.320 -0.002 0.000 0.255 14 K C -1.987 174.605 176.600 -0.012 0.000 0.942 14 K CA -0.643 55.638 56.287 -0.009 0.000 0.814 14 K CB 2.204 34.701 32.500 -0.004 0.000 1.122 14 K HN 0.836 nan 8.250 nan 0.000 0.425 15 I N 2.584 123.141 120.570 -0.021 0.000 2.644 15 I HA 0.353 4.522 4.170 -0.002 0.000 0.291 15 I C 0.213 176.306 176.117 -0.040 0.000 1.180 15 I CA 0.100 61.382 61.300 -0.030 0.000 1.040 15 I CB 1.836 39.814 38.000 -0.038 0.000 1.255 15 I HN 0.883 nan 8.210 nan 0.000 0.422 16 G N 4.579 113.356 108.800 -0.040 0.000 2.221 16 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.265 16 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.265 16 G C 1.039 175.921 174.900 -0.030 0.000 1.041 16 G CA 0.465 45.539 45.100 -0.043 0.000 0.807 16 G HN 2.116 nan 8.290 nan 0.000 0.502 17 G N -1.580 107.207 108.800 -0.022 0.000 2.189 17 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.267 17 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.267 17 G C 0.381 175.271 174.900 -0.017 0.000 0.975 17 G CA 1.694 46.784 45.100 -0.016 0.000 0.644 17 G HN 2.022 nan 8.290 nan 0.000 0.537 18 Q N -0.564 119.223 119.800 -0.022 0.000 2.387 18 Q HA 0.707 5.046 4.340 -0.002 0.000 0.273 18 Q C -0.637 175.351 176.000 -0.020 0.000 1.089 18 Q CA -0.984 54.806 55.803 -0.021 0.000 0.824 18 Q CB 1.512 30.235 28.738 -0.026 0.000 1.367 18 Q HN 0.358 nan 8.270 nan 0.000 0.443 19 Q N 1.149 120.939 119.800 -0.017 0.000 2.241 19 Q HA 0.487 4.826 4.340 -0.002 0.000 0.254 19 Q C -0.710 175.279 176.000 -0.017 0.000 0.917 19 Q CA -0.583 55.211 55.803 -0.015 0.000 0.919 19 Q CB 1.375 30.106 28.738 -0.011 0.000 1.237 19 Q HN 0.404 nan 8.270 nan 0.000 0.434 20 R N 1.072 121.561 120.500 -0.018 0.000 2.831 20 R HA 0.452 4.791 4.340 -0.002 0.000 0.266 20 R C -0.958 175.331 176.300 -0.018 0.000 1.051 20 R CA -0.739 55.349 56.100 -0.020 0.000 0.943 20 R CB 1.461 31.747 30.300 -0.024 0.000 1.228 20 R HN 0.637 nan 8.270 nan 0.000 0.467 21 E N 0.291 120.480 120.200 -0.019 0.000 2.207 21 E HA 0.743 5.092 4.350 -0.002 0.000 0.270 21 E C -0.993 175.594 176.600 -0.022 0.000 0.927 21 E CA -0.838 55.550 56.400 -0.020 0.000 0.799 21 E CB 2.429 32.117 29.700 -0.021 0.000 1.172 21 E HN 0.613 nan 8.360 nan 0.000 0.404 22 A N 1.945 124.751 122.820 -0.024 0.000 2.606 22 A HA 0.492 4.810 4.320 -0.002 0.000 0.293 22 A C -1.788 175.778 177.584 -0.030 0.000 1.082 22 A CA -0.709 51.313 52.037 -0.025 0.000 0.685 22 A CB 1.238 20.225 19.000 -0.021 0.000 1.284 22 A HN 0.428 nan 8.150 nan 0.000 0.408 23 L N 1.331 122.535 121.223 -0.030 0.000 2.276 23 L HA 0.528 4.866 4.340 -0.002 0.000 0.286 23 L C -0.567 176.283 176.870 -0.034 0.000 1.061 23 L CA -0.257 54.561 54.840 -0.036 0.000 0.807 23 L CB 0.635 42.673 42.059 -0.034 0.000 1.177 23 L HN 0.593 nan 8.230 nan 0.000 0.429 24 L N 5.050 126.249 121.223 -0.040 0.000 2.456 24 L HA 0.203 4.542 4.340 -0.002 0.000 0.277 24 L C -0.372 176.478 176.870 -0.033 0.000 1.124 24 L CA 0.122 54.941 54.840 -0.036 0.000 0.880 24 L CB 0.204 42.239 42.059 -0.040 0.000 1.192 24 L HN 0.593 nan 8.230 nan 0.000 0.463 25 D N 1.865 122.250 120.400 -0.025 0.000 2.446 25 D HA 0.107 4.746 4.640 -0.002 0.000 0.251 25 D C 1.145 177.436 176.300 -0.016 0.000 1.137 25 D CA -0.391 53.596 54.000 -0.021 0.000 0.890 25 D CB 1.404 42.193 40.800 -0.017 0.000 1.071 25 D HN 0.566 nan 8.370 nan 0.000 0.528 26 T N -0.276 114.269 114.554 -0.015 0.000 3.007 26 T HA 0.019 4.368 4.350 -0.002 0.000 0.270 26 T C 1.672 176.368 174.700 -0.007 0.000 1.107 26 T CA 0.684 62.778 62.100 -0.010 0.000 1.118 26 T CB 0.075 68.939 68.868 -0.007 0.000 0.889 26 T HN 0.298 nan 8.240 nan 0.000 0.506 27 G N 0.567 109.361 108.800 -0.009 0.000 2.985 27 G HA2 0.511 4.470 3.960 -0.002 0.000 0.209 27 G HA3 0.511 4.470 3.960 -0.002 0.000 0.209 27 G C 0.397 175.295 174.900 -0.002 0.000 1.165 27 G CA 0.012 45.109 45.100 -0.006 0.000 0.776 27 G HN 0.809 nan 8.290 nan 0.000 0.541 28 A N 0.324 123.142 122.820 -0.003 0.000 2.288 28 A HA 0.555 4.874 4.320 -0.002 0.000 0.320 28 A C 0.574 178.159 177.584 0.002 0.000 1.217 28 A CA -0.496 51.542 52.037 0.000 0.000 0.840 28 A CB 0.989 19.988 19.000 -0.001 0.000 1.179 28 A HN 0.026 nan 8.150 nan 0.000 0.504 29 D N 0.852 121.255 120.400 0.005 0.000 2.123 29 D HA -0.030 4.609 4.640 -0.002 0.000 0.200 29 D C 0.042 176.346 176.300 0.007 0.000 0.976 29 D CA 1.548 55.551 54.000 0.006 0.000 0.831 29 D CB 0.243 41.047 40.800 0.008 0.000 0.974 29 D HN 0.635 nan 8.370 nan 0.000 0.469 30 D N -0.672 119.734 120.400 0.010 0.000 2.467 30 D HA 0.278 4.917 4.640 -0.002 0.000 0.245 30 D C -0.346 175.961 176.300 0.011 0.000 1.038 30 D CA -0.346 53.662 54.000 0.013 0.000 1.038 30 D CB 1.304 42.115 40.800 0.019 0.000 1.278 30 D HN -0.264 nan 8.370 nan 0.000 0.564 31 T N 0.486 115.049 114.554 0.015 0.000 2.767 31 T HA 0.462 4.811 4.350 -0.002 0.000 0.284 31 T C -0.214 174.496 174.700 0.016 0.000 0.973 31 T CA -0.498 61.609 62.100 0.011 0.000 0.996 31 T CB 0.852 69.726 68.868 0.010 0.000 0.927 31 T HN 0.042 nan 8.240 nan 0.000 0.456 32 V N 5.558 125.477 119.914 0.009 0.000 2.483 32 V HA 0.533 4.652 4.120 -0.002 0.000 0.297 32 V C -0.466 175.626 176.094 -0.002 0.000 1.027 32 V CA -0.856 61.449 62.300 0.009 0.000 0.855 32 V CB 1.454 33.282 31.823 0.009 0.000 0.995 32 V HN 0.724 nan 8.190 nan 0.000 0.424 33 L N 3.225 124.444 121.223 -0.007 0.000 2.362 33 L HA 0.589 4.927 4.340 -0.002 0.000 0.271 33 L C 0.912 177.766 176.870 -0.027 0.000 1.002 33 L CA -0.279 54.549 54.840 -0.021 0.000 0.818 33 L CB 2.688 44.729 42.059 -0.031 0.000 1.298 33 L HN 0.743 nan 8.230 nan 0.000 0.420 34 E N 0.951 121.134 120.200 -0.028 0.000 2.330 34 E HA -0.064 4.285 4.350 -0.002 0.000 0.200 34 E C 0.053 176.631 176.600 -0.037 0.000 0.922 34 E CA 0.213 56.594 56.400 -0.031 0.000 0.935 34 E CB 0.601 30.286 29.700 -0.024 0.000 0.917 34 E HN 0.809 nan 8.360 nan 0.000 0.491 35 D N 1.753 122.131 120.400 -0.037 0.000 3.072 35 D HA 0.138 4.777 4.640 -0.002 0.000 0.250 35 D C 0.463 176.735 176.300 -0.047 0.000 1.304 35 D CA -0.291 53.686 54.000 -0.038 0.000 0.861 35 D CB -0.577 40.205 40.800 -0.030 0.000 1.062 35 D HN 0.341 nan 8.370 nan 0.000 0.481 36 I N -4.411 116.122 120.570 -0.062 0.000 3.006 36 I HA 0.569 4.738 4.170 -0.002 0.000 0.306 36 I C -1.527 174.526 176.117 -0.106 0.000 1.250 36 I CA -1.122 60.130 61.300 -0.080 0.000 0.996 36 I CB 2.319 40.263 38.000 -0.093 0.000 1.261 36 I HN -0.334 nan 8.210 nan 0.000 0.442 37 N N 4.216 122.846 118.700 -0.116 0.000 2.399 37 N HA 0.629 5.368 4.740 -0.002 0.000 0.280 37 N C -1.338 174.050 175.510 -0.203 0.000 1.008 37 N CA -0.345 52.624 53.050 -0.135 0.000 0.894 37 N CB 2.549 40.990 38.487 -0.077 0.000 1.273 37 N HN 0.567 nan 8.380 nan 0.000 0.486 38 L N 2.898 123.898 121.223 -0.372 0.000 2.325 38 L HA 0.597 4.936 4.340 -0.002 0.000 0.278 38 L C -1.793 174.901 176.870 -0.293 0.000 1.023 38 L CA -1.645 52.890 54.840 -0.508 0.000 0.811 38 L CB 1.882 43.275 42.059 -1.110 0.000 1.249 38 L HN 0.289 nan 8.230 nan 0.000 0.431 39 P HA 0.446 nan 4.420 nan 0.000 0.279 39 P C -0.075 177.359 177.300 0.223 0.000 1.252 39 P CA 0.142 63.284 63.100 0.069 0.000 0.811 39 P CB 1.675 33.395 31.700 0.034 0.000 1.035 40 G N 1.385 110.332 108.800 0.245 0.000 2.698 40 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.225 40 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.225 40 G C -0.416 174.683 174.900 0.332 0.000 1.345 40 G CA -0.309 44.943 45.100 0.253 0.000 0.871 40 G HN 0.993 nan 8.290 nan 0.000 0.540 41 R N -0.202 120.394 120.500 0.160 0.000 2.679 41 R HA 0.643 4.982 4.340 -0.002 0.000 0.269 41 R C 0.406 176.688 176.300 -0.031 0.000 1.076 41 R CA 0.226 56.318 56.100 -0.013 0.000 1.160 41 R CB 0.722 30.964 30.300 -0.096 0.000 1.054 41 R HN 1.294 nan 8.270 nan 0.000 0.507 42 W N -0.563 120.567 121.300 -0.283 0.000 3.042 42 W HA 0.505 5.161 4.660 -0.006 0.000 0.342 42 W C -1.632 174.728 176.519 -0.265 0.000 1.240 42 W CA -1.291 55.764 57.345 -0.483 0.000 1.166 42 W CB 0.863 29.734 29.460 -0.982 0.000 1.469 42 W HN 0.447 nan 8.180 nan 0.000 0.579 43 K N 2.480 122.917 120.400 0.062 0.000 2.292 43 K HA 0.405 4.724 4.320 -0.002 0.000 0.257 43 K C -2.349 174.393 176.600 0.236 0.000 0.940 43 K CA -1.708 54.592 56.287 0.022 0.000 0.811 43 K CB 2.549 35.043 32.500 -0.010 0.000 1.120 43 K HN -0.011 nan 8.250 nan 0.000 0.428 44 P HA 0.077 nan 4.420 nan 0.000 0.271 44 P C -1.186 176.184 177.300 0.115 0.000 1.218 44 P CA -0.140 63.127 63.100 0.278 0.000 0.780 44 P CB 1.016 32.851 31.700 0.224 0.000 0.901 45 K N 2.377 122.827 120.400 0.084 0.000 2.536 45 K HA 0.585 4.903 4.320 -0.002 0.000 0.269 45 K C -1.427 175.179 176.600 0.010 0.000 0.965 45 K CA -0.843 55.463 56.287 0.031 0.000 0.860 45 K CB 1.834 34.353 32.500 0.032 0.000 1.423 45 K HN 0.364 nan 8.250 nan 0.000 0.438 46 I N 5.145 125.697 120.570 -0.029 0.000 2.436 46 I HA 0.399 4.568 4.170 -0.002 0.000 0.289 46 I C -0.275 175.826 176.117 -0.026 0.000 1.010 46 I CA -0.975 60.293 61.300 -0.053 0.000 1.098 46 I CB 1.617 39.486 38.000 -0.219 0.000 1.266 46 I HN 0.544 nan 8.210 nan 0.000 0.434 47 I N 2.317 122.909 120.570 0.037 0.000 2.740 47 I HA 0.955 5.124 4.170 -0.002 0.000 0.303 47 I C -0.180 176.002 176.117 0.109 0.000 1.044 47 I CA -0.602 60.728 61.300 0.050 0.000 1.064 47 I CB 2.183 40.209 38.000 0.044 0.000 1.249 47 I HN 0.535 nan 8.210 nan 0.000 0.433 48 G N 2.001 110.857 108.800 0.094 0.000 2.482 48 G HA2 0.781 4.739 3.960 -0.002 0.000 0.317 48 G HA3 0.781 4.739 3.960 -0.002 0.000 0.317 48 G C -0.764 174.180 174.900 0.073 0.000 1.241 48 G CA -0.571 44.605 45.100 0.126 0.000 0.967 48 G HN 1.122 nan 8.290 nan 0.000 0.482 49 G N -1.072 107.766 108.800 0.063 0.000 2.846 49 G HA2 0.515 4.473 3.960 -0.002 0.000 0.299 49 G HA3 0.515 4.473 3.960 -0.002 0.000 0.299 49 G C -1.086 173.827 174.900 0.022 0.000 1.242 49 G CA -0.474 44.647 45.100 0.034 0.000 0.800 49 G HN 0.866 nan 8.290 nan 0.000 0.538 50 V N 1.215 121.135 119.914 0.010 0.000 2.529 50 V HA 0.435 4.554 4.120 -0.002 0.000 0.292 50 V C 1.586 177.677 176.094 -0.006 0.000 1.028 50 V CA 2.163 64.464 62.300 0.001 0.000 1.074 50 V CB 0.360 32.182 31.823 -0.002 0.000 0.958 50 V HN 2.199 nan 8.190 nan 0.000 0.481 51 G N 3.199 111.991 108.800 -0.014 0.000 2.254 51 G HA2 0.153 4.112 3.960 -0.002 0.000 0.225 51 G HA3 0.153 4.112 3.960 -0.002 0.000 0.225 51 G C 0.784 175.650 174.900 -0.055 0.000 1.003 51 G CA -0.012 45.069 45.100 -0.032 0.000 0.622 51 G HN 2.239 nan 8.290 nan 0.000 0.507 52 G N -1.028 107.750 108.800 -0.038 0.000 2.316 52 G HA2 0.539 4.498 3.960 -0.002 0.000 0.349 52 G HA3 0.539 4.498 3.960 -0.002 0.000 0.349 52 G C -0.250 174.648 174.900 -0.003 0.000 1.274 52 G CA -0.011 45.045 45.100 -0.073 0.000 1.018 52 G HN 1.794 nan 8.290 nan 0.000 0.486 53 F N -0.743 119.207 119.950 0.000 0.000 2.457 53 F HA 0.928 5.457 4.527 0.003 0.000 0.330 53 F C 0.124 175.924 175.800 0.000 0.000 1.069 53 F CA -1.411 56.589 58.000 0.001 0.000 1.009 53 F CB 1.642 40.644 39.000 0.003 0.000 1.276 53 F HN 1.034 nan 8.300 nan 0.000 0.492 54 V N 1.020 121.179 119.914 0.409 0.000 3.048 54 V HA 0.414 4.533 4.120 -0.002 0.000 0.303 54 V C -1.330 174.894 176.094 0.216 0.000 1.214 54 V CA -1.226 61.227 62.300 0.255 0.000 0.984 54 V CB 2.419 34.301 31.823 0.099 0.000 1.054 54 V HN 0.879 nan 8.190 nan 0.000 0.430 55 K N 4.163 124.662 120.400 0.165 0.000 2.234 55 K HA 0.685 5.004 4.320 -0.002 0.000 0.282 55 K C -0.552 176.072 176.600 0.041 0.000 1.039 55 K CA -0.316 56.028 56.287 0.095 0.000 0.928 55 K CB 1.658 34.214 32.500 0.093 0.000 1.039 55 K HN 0.755 nan 8.250 nan 0.000 0.470 56 V N -0.373 119.553 119.914 0.021 0.000 3.167 56 V HA 0.563 4.682 4.120 -0.002 0.000 0.310 56 V C -0.844 175.218 176.094 -0.053 0.000 1.207 56 V CA -1.399 60.888 62.300 -0.020 0.000 1.059 56 V CB 1.904 33.731 31.823 0.006 0.000 1.079 56 V HN 0.680 nan 8.190 nan 0.000 0.446 57 R N 1.200 121.623 120.500 -0.129 0.000 2.346 57 R HA 0.495 4.834 4.340 -0.002 0.000 0.311 57 R C -0.690 175.591 176.300 -0.032 0.000 0.983 57 R CA -0.449 55.519 56.100 -0.220 0.000 0.880 57 R CB 1.699 31.614 30.300 -0.641 0.000 1.100 57 R HN 0.879 nan 8.270 nan 0.000 0.453 58 Q N 3.409 123.221 119.800 0.020 0.000 2.368 58 Q HA 0.199 4.537 4.340 -0.002 0.000 0.256 58 Q C -1.474 174.510 176.000 -0.025 0.000 0.980 58 Q CA -0.461 55.370 55.803 0.046 0.000 0.887 58 Q CB 0.711 29.482 28.738 0.055 0.000 1.221 58 Q HN 0.514 nan 8.270 nan 0.000 0.458 59 Y N 2.481 122.842 120.300 0.102 0.000 2.328 59 Y HA 0.295 4.844 4.550 -0.002 0.000 0.337 59 Y C -0.060 175.881 175.900 0.068 0.000 1.008 59 Y CA -0.546 57.617 58.100 0.106 0.000 1.129 59 Y CB 1.332 39.836 38.460 0.074 0.000 1.185 59 Y HN 0.578 nan 8.280 nan 0.000 0.476 60 D N 2.211 122.718 120.400 0.178 0.000 2.268 60 D HA 0.195 4.834 4.640 -0.002 0.000 0.249 60 D C -0.448 175.916 176.300 0.107 0.000 1.008 60 D CA -0.427 53.641 54.000 0.113 0.000 0.939 60 D CB 1.301 42.141 40.800 0.067 0.000 1.170 60 D HN 0.569 nan 8.370 nan 0.000 0.468 61 Q N -0.911 118.933 119.800 0.074 0.000 2.452 61 Q HA -0.147 4.192 4.340 -0.002 0.000 0.318 61 Q C -0.828 175.210 176.000 0.063 0.000 1.386 61 Q CA 0.130 55.968 55.803 0.059 0.000 0.872 61 Q CB -1.442 27.326 28.738 0.051 0.000 1.151 61 Q HN 0.163 nan 8.270 nan 0.000 0.417 62 V N 0.913 120.866 119.914 0.064 0.000 2.432 62 V HA 0.324 4.443 4.120 -0.002 0.000 0.275 62 V C -1.833 174.278 176.094 0.028 0.000 1.043 62 V CA -1.576 60.752 62.300 0.048 0.000 0.925 62 V CB 1.327 33.177 31.823 0.044 0.000 0.985 62 V HN 0.113 nan 8.190 nan 0.000 0.466 63 P HA 0.498 nan 4.420 nan 0.000 0.281 63 P C -0.675 176.631 177.300 0.009 0.000 1.252 63 P CA -0.074 63.035 63.100 0.016 0.000 0.778 63 P CB 0.907 32.614 31.700 0.013 0.000 0.895 64 I N 1.122 121.699 120.570 0.013 0.000 2.752 64 I HA 0.345 4.514 4.170 -0.002 0.000 0.295 64 I C -1.173 174.956 176.117 0.020 0.000 1.219 64 I CA -0.877 60.428 61.300 0.009 0.000 1.030 64 I CB 2.233 40.237 38.000 0.006 0.000 1.259 64 I HN 0.217 nan 8.210 nan 0.000 0.423 65 E N 7.806 128.016 120.200 0.018 0.000 2.145 65 E HA 0.594 4.943 4.350 -0.002 0.000 0.270 65 E C -1.648 174.972 176.600 0.033 0.000 0.906 65 E CA -0.603 55.816 56.400 0.031 0.000 0.761 65 E CB 1.438 31.151 29.700 0.021 0.000 1.116 65 E HN 0.526 nan 8.360 nan 0.000 0.408 66 I N 4.858 125.461 120.570 0.056 0.000 2.498 66 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 66 I C 0.394 176.566 176.117 0.093 0.000 1.032 66 I CA -0.922 60.406 61.300 0.047 0.000 1.073 66 I CB 1.288 39.300 38.000 0.021 0.000 1.251 66 I HN 0.894 nan 8.210 nan 0.000 0.426 67 C N 3.846 123.187 119.300 0.069 0.000 1.690 67 C HA -0.220 4.238 4.460 -0.002 0.000 0.095 67 C C 1.672 176.722 174.990 0.100 0.000 0.715 67 C CA 0.702 59.777 59.018 0.095 0.000 0.789 67 C CB -1.611 26.212 27.740 0.137 0.000 3.214 67 C HN 1.092 nan 8.230 nan 0.000 1.074 68 G N 0.860 109.755 108.800 0.159 0.000 3.863 68 G HA2 0.516 4.475 3.960 -0.002 0.000 0.290 68 G HA3 0.516 4.475 3.960 -0.002 0.000 0.290 68 G C -0.503 174.292 174.900 -0.176 0.000 1.018 68 G CA 0.276 45.361 45.100 -0.026 0.000 0.824 68 G HN 0.850 nan 8.290 nan 0.000 0.507 69 H N 0.227 119.295 119.070 -0.003 0.000 2.492 69 H HA 0.522 5.077 4.556 -0.001 0.000 0.345 69 H C -0.375 174.952 175.328 -0.002 0.000 1.136 69 H CA -0.457 55.590 56.048 -0.001 0.000 1.202 69 H CB 1.720 31.482 29.762 -0.001 0.000 1.524 69 H HN -0.087 nan 8.280 nan 0.000 0.506 70 K N 2.744 123.199 120.400 0.092 0.000 2.404 70 K HA 0.403 4.722 4.320 -0.002 0.000 0.257 70 K C -0.769 175.867 176.600 0.060 0.000 1.026 70 K CA -0.575 55.745 56.287 0.055 0.000 0.951 70 K CB 1.060 33.573 32.500 0.022 0.000 1.203 70 K HN 0.413 nan 8.250 nan 0.000 0.446 71 V N 0.113 120.061 119.914 0.057 0.000 3.158 71 V HA 0.663 4.782 4.120 -0.002 0.000 0.315 71 V C -0.351 175.762 176.094 0.031 0.000 1.148 71 V CA -1.129 61.197 62.300 0.044 0.000 1.042 71 V CB 1.703 33.551 31.823 0.041 0.000 1.101 71 V HN 0.487 nan 8.190 nan 0.000 0.448 72 I N 1.014 121.600 120.570 0.028 0.000 2.465 72 I HA 0.885 5.054 4.170 -0.002 0.000 0.291 72 I C 0.436 176.569 176.117 0.027 0.000 1.014 72 I CA -0.182 61.134 61.300 0.027 0.000 1.093 72 I CB 1.709 39.726 38.000 0.027 0.000 1.267 72 I HN 1.107 nan 8.210 nan 0.000 0.431 73 G N 2.891 111.709 108.800 0.031 0.000 2.548 73 G HA2 0.416 4.374 3.960 -0.002 0.000 0.301 73 G HA3 0.416 4.374 3.960 -0.002 0.000 0.301 73 G C -1.370 173.558 174.900 0.046 0.000 1.349 73 G CA -0.467 44.653 45.100 0.033 0.000 0.792 73 G HN 0.347 nan 8.290 nan 0.000 0.481 74 T N 0.263 114.846 114.554 0.048 0.000 2.869 74 T HA 0.515 4.863 4.350 -0.002 0.000 0.295 74 T C -0.239 174.502 174.700 0.068 0.000 0.987 74 T CA 0.014 62.155 62.100 0.067 0.000 1.109 74 T CB 1.282 70.183 68.868 0.056 0.000 0.932 74 T HN 0.478 nan 8.240 nan 0.000 0.518 75 V N 5.112 125.087 119.914 0.101 0.000 2.531 75 V HA 0.419 4.537 4.120 -0.002 0.000 0.301 75 V C -0.255 175.919 176.094 0.133 0.000 1.034 75 V CA -0.892 61.459 62.300 0.086 0.000 0.865 75 V CB 1.643 33.496 31.823 0.051 0.000 0.995 75 V HN 0.715 nan 8.190 nan 0.000 0.424 76 L N 5.031 126.308 121.223 0.089 0.000 2.307 76 L HA 0.673 5.012 4.340 -0.002 0.000 0.282 76 L C -0.580 176.333 176.870 0.071 0.000 1.051 76 L CA -0.750 54.146 54.840 0.093 0.000 0.804 76 L CB 1.706 43.797 42.059 0.054 0.000 1.197 76 L HN 0.329 nan 8.230 nan 0.000 0.431 77 V N 2.148 122.114 119.914 0.086 0.000 2.409 77 V HA 0.926 5.045 4.120 -0.002 0.000 0.291 77 V C 0.360 176.441 176.094 -0.022 0.000 1.020 77 V CA -0.199 62.115 62.300 0.023 0.000 0.848 77 V CB 1.248 33.085 31.823 0.024 0.000 0.990 77 V HN 1.026 nan 8.190 nan 0.000 0.430 78 G N 5.575 114.358 108.800 -0.028 0.000 2.340 78 G HA2 0.476 4.434 3.960 -0.002 0.000 0.299 78 G HA3 0.476 4.434 3.960 -0.002 0.000 0.299 78 G C -3.525 171.361 174.900 -0.022 0.000 1.291 78 G CA -0.830 44.250 45.100 -0.035 0.000 0.841 78 G HN 0.440 nan 8.290 nan 0.000 0.500 79 P HA 0.438 nan 4.420 nan 0.000 0.271 79 P C -0.469 176.828 177.300 -0.005 0.000 1.226 79 P CA 0.428 63.522 63.100 -0.011 0.000 0.765 79 P CB 1.434 33.129 31.700 -0.008 0.000 0.835 80 T N 3.160 117.709 114.554 -0.009 0.000 3.291 80 T HA 0.326 4.674 4.350 -0.002 0.000 0.344 80 T C -2.404 172.290 174.700 -0.011 0.000 1.293 80 T CA -1.499 60.597 62.100 -0.007 0.000 1.108 80 T CB 1.233 70.098 68.868 -0.004 0.000 1.231 80 T HN 0.123 nan 8.240 nan 0.000 0.474 81 P HA 0.319 nan 4.420 nan 0.000 0.242 81 P C -0.019 177.273 177.300 -0.013 0.000 1.197 81 P CA 0.120 63.212 63.100 -0.012 0.000 0.765 81 P CB 0.109 31.802 31.700 -0.012 0.000 0.936 82 A N -0.273 122.539 122.820 -0.013 0.000 2.540 82 A HA 0.440 4.759 4.320 -0.002 0.000 0.297 82 A C -0.861 176.714 177.584 -0.015 0.000 1.056 82 A CA -0.710 51.318 52.037 -0.015 0.000 0.700 82 A CB 0.642 19.632 19.000 -0.016 0.000 1.280 82 A HN -0.172 nan 8.150 nan 0.000 0.398 83 N N 0.765 119.454 118.700 -0.018 0.000 2.497 83 N HA 0.458 5.197 4.740 -0.002 0.000 0.268 83 N C -0.772 174.728 175.510 -0.017 0.000 1.171 83 N CA 0.498 53.537 53.050 -0.018 0.000 0.948 83 N CB 0.502 38.977 38.487 -0.021 0.000 1.069 83 N HN 0.567 nan 8.380 nan 0.000 0.460 84 I N 2.862 123.424 120.570 -0.013 0.000 2.498 84 I HA 0.301 4.470 4.170 -0.002 0.000 0.290 84 I C -0.460 175.650 176.117 -0.011 0.000 1.032 84 I CA -0.726 60.566 61.300 -0.013 0.000 1.073 84 I CB 1.833 39.828 38.000 -0.008 0.000 1.251 84 I HN 0.158 nan 8.210 nan 0.000 0.426 85 I N 5.276 125.837 120.570 -0.015 0.000 2.307 85 I HA 0.369 4.538 4.170 -0.002 0.000 0.289 85 I C 0.842 176.951 176.117 -0.013 0.000 1.021 85 I CA -0.016 61.276 61.300 -0.013 0.000 1.224 85 I CB 0.645 38.634 38.000 -0.019 0.000 1.376 85 I HN 0.624 nan 8.210 nan 0.000 0.470 86 G N 5.777 114.573 108.800 -0.007 0.000 2.543 86 G HA2 0.348 4.307 3.960 -0.002 0.000 0.290 86 G HA3 0.348 4.307 3.960 -0.002 0.000 0.290 86 G C 0.895 175.790 174.900 -0.008 0.000 1.310 86 G CA -0.496 44.601 45.100 -0.006 0.000 1.025 86 G HN 0.581 nan 8.290 nan 0.000 0.502 87 R N 0.150 120.646 120.500 -0.006 0.000 2.152 87 R HA -0.127 4.212 4.340 -0.002 0.000 0.232 87 R C 2.388 178.683 176.300 -0.007 0.000 1.117 87 R CA 1.328 57.423 56.100 -0.008 0.000 0.981 87 R CB -0.173 30.125 30.300 -0.004 0.000 0.870 87 R HN 0.709 nan 8.270 nan 0.000 0.451 88 N N 1.221 119.920 118.700 -0.002 0.000 2.272 88 N HA -0.200 4.539 4.740 -0.002 0.000 0.185 88 N C 1.494 177.002 175.510 -0.003 0.000 1.014 88 N CA 1.473 54.524 53.050 0.001 0.000 0.870 88 N CB -0.192 38.300 38.487 0.008 0.000 0.975 88 N HN 0.310 nan 8.380 nan 0.000 0.433 89 L N -0.619 120.599 121.223 -0.008 0.000 2.425 89 L HA 0.244 4.583 4.340 -0.002 0.000 0.215 89 L C 2.564 179.413 176.870 -0.035 0.000 1.065 89 L CA 0.101 54.932 54.840 -0.015 0.000 0.842 89 L CB -0.176 41.877 42.059 -0.010 0.000 1.033 89 L HN -0.026 nan 8.230 nan 0.000 0.474 90 M N 0.171 119.750 119.600 -0.035 0.000 2.213 90 M HA -0.167 4.311 4.480 -0.002 0.000 0.263 90 M C 2.398 178.662 176.300 -0.060 0.000 1.062 90 M CA 2.302 57.570 55.300 -0.052 0.000 1.105 90 M CB -0.637 31.940 32.600 -0.038 0.000 1.385 90 M HN 0.416 nan 8.290 nan 0.000 0.417 91 T N -1.592 112.939 114.554 -0.040 0.000 2.821 91 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 91 T C 1.649 176.322 174.700 -0.045 0.000 1.046 91 T CA 1.088 63.167 62.100 -0.035 0.000 1.139 91 T CB -0.459 68.398 68.868 -0.018 0.000 0.871 91 T HN 0.491 nan 8.240 nan 0.000 0.454 92 Q N 1.073 120.847 119.800 -0.043 0.000 2.297 92 Q HA 0.120 4.459 4.340 -0.002 0.000 0.204 92 Q C 2.367 178.315 176.000 -0.086 0.000 0.962 92 Q CA 1.211 56.992 55.803 -0.037 0.000 0.879 92 Q CB -0.466 28.265 28.738 -0.013 0.000 0.947 92 Q HN 0.837 nan 8.270 nan 0.000 0.462 93 I N -4.029 116.434 120.570 -0.179 0.000 3.793 93 I HA 0.367 4.535 4.170 -0.002 0.000 0.315 93 I C 0.861 176.695 176.117 -0.472 0.000 1.275 93 I CA 0.485 61.499 61.300 -0.476 0.000 1.214 93 I CB 0.001 37.722 38.000 -0.465 0.000 1.018 93 I HN 0.131 nan 8.210 nan 0.000 0.439 94 G N 1.494 110.173 108.800 -0.202 0.000 2.147 94 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.244 94 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.244 94 G C 0.212 175.057 174.900 -0.092 0.000 1.005 94 G CA 0.099 45.130 45.100 -0.114 0.000 0.713 94 G HN 0.576 nan 8.290 nan 0.000 0.515 95 C N 2.074 121.315 119.300 -0.099 0.000 2.514 95 C HA 0.793 5.252 4.460 -0.002 0.000 0.392 95 C C 1.186 176.157 174.990 -0.033 0.000 1.294 95 C CA 0.771 59.751 59.018 -0.063 0.000 1.957 95 C CB -0.430 27.270 27.740 -0.067 0.000 2.541 95 C HN 1.019 nan 8.230 nan 0.000 0.569 96 T N 4.457 119.002 114.554 -0.016 0.000 2.901 96 T HA 0.624 4.972 4.350 -0.002 0.000 0.293 96 T C -0.853 173.858 174.700 0.018 0.000 1.084 96 T CA -0.817 61.284 62.100 0.001 0.000 1.008 96 T CB 1.031 69.900 68.868 0.002 0.000 1.170 96 T HN 0.582 nan 8.240 nan 0.000 0.509 97 L N 1.773 123.020 121.223 0.041 0.000 2.309 97 L HA 0.604 4.943 4.340 -0.002 0.000 0.282 97 L C -0.574 176.361 176.870 0.108 0.000 1.036 97 L CA -0.804 54.082 54.840 0.076 0.000 0.806 97 L CB 1.278 43.392 42.059 0.092 0.000 1.220 97 L HN 0.753 nan 8.230 nan 0.000 0.429 98 N N 2.829 121.605 118.700 0.127 0.000 2.242 98 N HA 0.766 5.505 4.740 -0.002 0.000 0.292 98 N C -1.210 174.422 175.510 0.205 0.000 1.125 98 N CA -0.502 52.604 53.050 0.093 0.000 0.783 98 N CB 2.303 40.801 38.487 0.020 0.000 1.558 98 N HN 0.423 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.955 119.950 0.008 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 99 F CA 0.000 58.006 58.000 0.010 0.000 1.383 99 F CB 0.000 39.006 39.000 0.010 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574