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 2z9h_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLAVVTGQI VCTVRHHGLA HDKLLMVEMI DPQGNPDGQC AVAIDNIGAG DATA SEQUENCE TGEWVLLVSG XXXXXXXXXX XXPVDLCVIG IVDEVVSGGQ VIFHK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 0.603 120.989 120.400 -0.022 0.000 2.375 2 K HA 0.871 5.190 4.320 -0.002 0.000 0.249 2 K C -1.584 174.986 176.600 -0.050 0.000 0.942 2 K CA -0.384 55.881 56.287 -0.037 0.000 0.806 2 K CB 1.854 34.325 32.500 -0.049 0.000 1.227 2 K HN 0.635 nan 8.250 nan 0.000 0.430 3 L N 1.664 122.846 121.223 -0.070 0.000 2.399 3 L HA 0.780 5.119 4.340 -0.002 0.000 0.266 3 L C -0.290 176.445 176.870 -0.227 0.000 1.114 3 L CA -0.404 54.368 54.840 -0.113 0.000 0.804 3 L CB 1.469 43.475 42.059 -0.088 0.000 1.146 3 L HN 0.775 nan 8.230 nan 0.000 0.451 4 A N 1.808 124.439 122.820 -0.315 0.000 2.608 4 A HA 0.709 5.028 4.320 -0.002 0.000 0.292 4 A C -1.502 175.763 177.584 -0.532 0.000 1.066 4 A CA -0.516 51.285 52.037 -0.392 0.000 0.676 4 A CB 1.441 20.307 19.000 -0.224 0.000 1.277 4 A HN 0.285 nan 8.150 nan 0.000 0.413 5 V N 0.829 120.410 119.914 -0.555 0.000 2.483 5 V HA 0.450 4.569 4.120 -0.002 0.000 0.295 5 V C 0.140 176.111 176.094 -0.204 0.000 1.035 5 V CA -0.753 61.265 62.300 -0.470 0.000 0.896 5 V CB 1.556 33.096 31.823 -0.472 0.000 0.986 5 V HN 0.681 nan 8.190 nan 0.000 0.447 6 V N 4.529 124.386 119.914 -0.095 0.000 2.397 6 V HA 0.078 4.197 4.120 -0.002 0.000 0.262 6 V C 1.517 177.592 176.094 -0.030 0.000 1.047 6 V CA 0.650 62.923 62.300 -0.046 0.000 1.003 6 V CB 0.428 32.249 31.823 -0.004 0.000 1.037 6 V HN 1.144 nan 8.190 nan 0.000 0.480 7 T N 1.256 115.785 114.554 -0.043 0.000 3.054 7 T HA 0.411 4.760 4.350 -0.002 0.000 0.259 7 T C 0.864 175.557 174.700 -0.012 0.000 1.092 7 T CA 0.568 62.652 62.100 -0.027 0.000 1.121 7 T CB 0.445 69.289 68.868 -0.039 0.000 0.912 7 T HN 0.983 nan 8.240 nan 0.000 0.489 8 G N -0.576 108.217 108.800 -0.012 0.000 2.348 8 G HA2 0.509 4.468 3.960 -0.002 0.000 0.296 8 G HA3 0.509 4.468 3.960 -0.002 0.000 0.296 8 G C -2.277 172.619 174.900 -0.005 0.000 1.258 8 G CA -0.856 44.241 45.100 -0.005 0.000 0.868 8 G HN 0.183 nan 8.290 nan 0.000 0.488 9 Q N -0.740 119.058 119.800 -0.003 0.000 2.372 9 Q HA 0.589 4.928 4.340 -0.002 0.000 0.273 9 Q C -1.458 174.539 176.000 -0.005 0.000 1.078 9 Q CA -0.786 55.015 55.803 -0.003 0.000 0.806 9 Q CB 2.770 31.509 28.738 0.001 0.000 1.332 9 Q HN 0.345 nan 8.270 nan 0.000 0.435 10 I N 2.032 122.598 120.570 -0.006 0.000 2.339 10 I HA 0.230 4.399 4.170 -0.002 0.000 0.290 10 I C -0.485 175.628 176.117 -0.006 0.000 0.994 10 I CA -0.399 60.897 61.300 -0.007 0.000 1.191 10 I CB 1.727 39.722 38.000 -0.009 0.000 1.343 10 I HN 0.256 nan 8.210 nan 0.000 0.458 11 V N 5.934 125.844 119.914 -0.006 0.000 2.407 11 V HA 0.348 4.467 4.120 -0.002 0.000 0.278 11 V C -0.551 175.537 176.094 -0.009 0.000 1.037 11 V CA -0.300 61.996 62.300 -0.007 0.000 0.900 11 V CB 1.204 33.023 31.823 -0.006 0.000 0.983 11 V HN 0.826 nan 8.190 nan 0.000 0.459 12 C N 3.664 122.957 119.300 -0.013 0.000 2.654 12 C HA 0.304 4.763 4.460 -0.002 0.000 0.315 12 C C 1.605 176.580 174.990 -0.026 0.000 1.054 12 C CA -0.244 58.765 59.018 -0.015 0.000 1.419 12 C CB 0.468 28.202 27.740 -0.011 0.000 1.889 12 C HN 1.020 nan 8.230 nan 0.000 0.447 13 T N -0.942 113.596 114.554 -0.026 0.000 2.770 13 T HA -0.023 4.326 4.350 -0.002 0.000 0.263 13 T C 0.700 175.373 174.700 -0.046 0.000 1.039 13 T CA 0.912 62.989 62.100 -0.038 0.000 1.142 13 T CB -0.170 68.681 68.868 -0.028 0.000 0.868 13 T HN 0.368 nan 8.240 nan 0.000 0.435 14 V N 4.537 124.436 119.914 -0.025 0.000 2.415 14 V HA 0.442 4.561 4.120 -0.002 0.000 0.267 14 V C 0.379 176.468 176.094 -0.008 0.000 1.042 14 V CA -0.557 61.735 62.300 -0.014 0.000 1.000 14 V CB -0.601 31.224 31.823 0.004 0.000 1.015 14 V HN 0.674 nan 8.190 nan 0.000 0.478 15 R N 3.118 123.607 120.500 -0.019 0.000 2.734 15 R HA 0.432 4.771 4.340 -0.002 0.000 0.271 15 R C -0.823 175.506 176.300 0.048 0.000 1.021 15 R CA -0.956 55.146 56.100 0.003 0.000 0.893 15 R CB 1.392 31.667 30.300 -0.042 0.000 1.244 15 R HN 0.632 nan 8.270 nan 0.000 0.464 16 H N 1.482 120.561 119.070 0.015 0.000 2.848 16 H HA 0.041 4.596 4.556 -0.001 0.000 0.317 16 H C 0.179 175.547 175.328 0.067 0.000 1.046 16 H CA 0.677 56.772 56.048 0.078 0.000 1.470 16 H CB 0.790 30.579 29.762 0.044 0.000 1.483 16 H HN 0.679 nan 8.280 nan 0.000 0.548 17 H N 2.692 121.600 119.070 -0.270 0.000 2.489 17 H HA -0.080 4.474 4.556 -0.002 0.000 0.293 17 H C 2.132 177.448 175.328 -0.021 0.000 1.066 17 H CA 1.219 57.182 56.048 -0.142 0.000 1.305 17 H CB 0.024 29.684 29.762 -0.171 0.000 1.386 17 H HN 0.848 nan 8.280 nan 0.000 0.551 18 G N -0.035 108.902 108.800 0.228 0.000 2.422 18 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.218 18 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.218 18 G C 1.454 176.467 174.900 0.189 0.000 1.140 18 G CA 0.335 45.598 45.100 0.272 0.000 0.775 18 G HN 0.321 nan 8.290 nan 0.000 0.545 19 L N 1.122 122.467 121.223 0.203 0.000 2.554 19 L HA 0.513 4.852 4.340 -0.002 0.000 0.226 19 L C 1.869 178.752 176.870 0.022 0.000 1.137 19 L CA -0.228 54.663 54.840 0.085 0.000 0.863 19 L CB -0.645 41.459 42.059 0.075 0.000 0.985 19 L HN 0.207 nan 8.230 nan 0.000 0.451 20 A N -1.369 121.437 122.820 -0.023 0.000 2.492 20 A HA 0.138 4.457 4.320 -0.002 0.000 0.236 20 A C 0.400 177.946 177.584 -0.063 0.000 1.078 20 A CA 0.233 52.178 52.037 -0.152 0.000 0.773 20 A CB -0.248 18.583 19.000 -0.283 0.000 1.023 20 A HN 0.573 nan 8.150 nan 0.000 0.504 21 H N -0.466 118.591 119.070 -0.022 0.000 2.791 21 H HA -0.123 4.432 4.556 -0.002 0.000 0.302 21 H C -0.676 174.650 175.328 -0.004 0.000 1.198 21 H CA 1.361 57.402 56.048 -0.011 0.000 1.145 21 H CB -1.390 28.369 29.762 -0.005 0.000 1.385 21 H HN 0.739 nan 8.280 nan 0.000 0.409 22 D N 0.235 120.674 120.400 0.066 0.000 2.523 22 D HA 0.444 5.083 4.640 -0.002 0.000 0.236 22 D C 0.337 176.651 176.300 0.023 0.000 1.094 22 D CA -0.626 53.400 54.000 0.044 0.000 0.942 22 D CB 2.149 42.967 40.800 0.030 0.000 1.447 22 D HN 0.025 nan 8.370 nan 0.000 0.479 23 K N 0.974 121.386 120.400 0.019 0.000 2.207 23 K HA 0.448 4.767 4.320 -0.002 0.000 0.255 23 K C -1.073 175.530 176.600 0.004 0.000 0.941 23 K CA -0.736 55.558 56.287 0.011 0.000 0.825 23 K CB 1.240 33.749 32.500 0.015 0.000 1.119 23 K HN 0.155 nan 8.250 nan 0.000 0.430 24 L N 4.909 126.131 121.223 -0.001 0.000 2.287 24 L HA 0.423 4.762 4.340 -0.002 0.000 0.287 24 L C -0.705 176.161 176.870 -0.006 0.000 1.022 24 L CA -0.784 54.053 54.840 -0.005 0.000 0.814 24 L CB 0.879 42.933 42.059 -0.007 0.000 1.217 24 L HN 0.512 nan 8.230 nan 0.000 0.420 25 L N 3.617 124.834 121.223 -0.010 0.000 2.334 25 L HA 0.528 4.867 4.340 -0.002 0.000 0.273 25 L C 0.124 176.982 176.870 -0.021 0.000 1.013 25 L CA -0.222 54.610 54.840 -0.013 0.000 0.816 25 L CB 1.782 43.833 42.059 -0.013 0.000 1.278 25 L HN 0.526 nan 8.230 nan 0.000 0.431 26 M N 3.971 123.558 119.600 -0.022 0.000 2.108 26 M HA 0.570 5.049 4.480 -0.002 0.000 0.354 26 M C -0.889 175.386 176.300 -0.042 0.000 1.229 26 M CA -0.625 54.658 55.300 -0.029 0.000 1.081 26 M CB 0.760 33.346 32.600 -0.024 0.000 1.606 26 M HN 0.457 nan 8.290 nan 0.000 0.467 27 V N 1.660 121.541 119.914 -0.055 0.000 2.914 27 V HA 0.669 4.788 4.120 -0.002 0.000 0.314 27 V C -0.920 175.116 176.094 -0.097 0.000 1.084 27 V CA -0.813 61.438 62.300 -0.082 0.000 0.963 27 V CB 2.048 33.819 31.823 -0.088 0.000 1.025 27 V HN 0.807 nan 8.190 nan 0.000 0.432 28 E N 3.256 123.375 120.200 -0.135 0.000 2.187 28 E HA 0.482 4.831 4.350 -0.002 0.000 0.268 28 E C -0.978 175.500 176.600 -0.204 0.000 0.896 28 E CA -0.986 55.327 56.400 -0.146 0.000 0.766 28 E CB 1.877 31.493 29.700 -0.139 0.000 1.142 28 E HN 0.698 nan 8.360 nan 0.000 0.408 29 M N 2.651 122.150 119.600 -0.169 0.000 2.240 29 M HA 0.289 4.768 4.480 -0.002 0.000 0.333 29 M C 0.140 176.298 176.300 -0.236 0.000 1.110 29 M CA -0.206 54.981 55.300 -0.187 0.000 1.173 29 M CB 0.072 32.597 32.600 -0.124 0.000 1.458 29 M HN 0.352 nan 8.290 nan 0.000 0.458 30 I N 2.400 122.801 120.570 -0.281 0.000 2.378 30 I HA 0.187 4.356 4.170 -0.002 0.000 0.291 30 I C -0.111 175.914 176.117 -0.154 0.000 0.992 30 I CA -0.908 60.208 61.300 -0.306 0.000 1.154 30 I CB 1.415 39.067 38.000 -0.580 0.000 1.315 30 I HN 0.619 nan 8.210 nan 0.000 0.448 31 D N 7.846 128.191 120.400 -0.093 0.000 2.358 31 D HA 0.238 4.877 4.640 -0.002 0.000 0.244 31 D C -1.924 174.375 176.300 -0.002 0.000 1.163 31 D CA -1.713 52.263 54.000 -0.040 0.000 0.945 31 D CB 0.255 41.039 40.800 -0.025 0.000 1.152 31 D HN 0.162 nan 8.370 nan 0.000 0.451 32 P HA -0.248 nan 4.420 nan 0.000 0.222 32 P C 0.733 178.067 177.300 0.056 0.000 1.154 32 P CA 1.693 64.812 63.100 0.031 0.000 0.874 32 P CB 0.004 31.718 31.700 0.022 0.000 0.787 33 Q N -2.209 117.625 119.800 0.055 0.000 2.320 33 Q HA 0.280 4.619 4.340 -0.002 0.000 0.201 33 Q C 1.131 177.204 176.000 0.121 0.000 0.910 33 Q CA 0.508 56.356 55.803 0.075 0.000 0.946 33 Q CB 0.005 28.777 28.738 0.056 0.000 1.062 33 Q HN 0.278 nan 8.270 nan 0.000 0.503 34 G N 1.589 110.480 108.800 0.152 0.000 2.143 34 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.249 34 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.249 34 G C -0.147 174.902 174.900 0.248 0.000 0.981 34 G CA -0.215 45.066 45.100 0.302 0.000 0.665 34 G HN 0.297 nan 8.290 nan 0.000 0.528 35 N N 1.090 119.845 118.700 0.093 0.000 2.443 35 N HA 0.442 5.181 4.740 -0.002 0.000 0.295 35 N C -2.895 172.580 175.510 -0.058 0.000 1.076 35 N CA -1.399 51.678 53.050 0.045 0.000 0.919 35 N CB 1.776 40.287 38.487 0.039 0.000 1.176 35 N HN -0.026 nan 8.380 nan 0.000 0.487 36 P HA 0.019 nan 4.420 nan 0.000 0.264 36 P C -0.115 177.133 177.300 -0.085 0.000 1.193 36 P CA 0.253 63.272 63.100 -0.134 0.000 0.763 36 P CB 0.465 32.101 31.700 -0.106 0.000 0.810 37 D N 2.448 122.789 120.400 -0.098 0.000 2.615 37 D HA 0.215 4.854 4.640 -0.002 0.000 0.236 37 D C 1.460 177.726 176.300 -0.057 0.000 1.233 37 D CA 0.251 54.210 54.000 -0.067 0.000 0.829 37 D CB -0.612 40.145 40.800 -0.072 0.000 1.024 37 D HN 0.477 nan 8.370 nan 0.000 0.490 38 G N 1.289 110.056 108.800 -0.055 0.000 4.825 38 G HA2 -0.430 3.529 3.960 -0.002 0.000 0.224 38 G HA3 -0.430 3.529 3.960 -0.002 0.000 0.224 38 G C 0.360 175.230 174.900 -0.049 0.000 1.356 38 G CA 0.352 45.425 45.100 -0.044 0.000 0.966 38 G HN 0.646 nan 8.290 nan 0.000 0.690 39 Q N 1.890 121.660 119.800 -0.049 0.000 2.317 39 Q HA 0.334 4.673 4.340 -0.002 0.000 0.286 39 Q C 0.407 176.373 176.000 -0.058 0.000 1.198 39 Q CA 0.328 56.102 55.803 -0.048 0.000 0.973 39 Q CB -0.539 28.172 28.738 -0.045 0.000 1.207 39 Q HN 0.543 nan 8.270 nan 0.000 0.416 40 C N 2.607 121.876 119.300 -0.051 0.000 2.480 40 C HA 0.911 5.370 4.460 -0.002 0.000 0.358 40 C C 0.659 175.619 174.990 -0.049 0.000 1.309 40 C CA 0.038 59.023 59.018 -0.055 0.000 2.465 40 C CB 0.729 28.441 27.740 -0.046 0.000 2.379 40 C HN 1.044 nan 8.230 nan 0.000 0.642 41 A N 0.065 122.854 122.820 -0.050 0.000 2.536 41 A HA 0.746 5.065 4.320 -0.002 0.000 0.293 41 A C -1.678 175.882 177.584 -0.039 0.000 1.119 41 A CA -0.315 51.697 52.037 -0.043 0.000 0.654 41 A CB 0.547 19.519 19.000 -0.047 0.000 1.291 41 A HN 0.665 nan 8.150 nan 0.000 0.439 42 V N 0.456 120.350 119.914 -0.033 0.000 2.459 42 V HA 0.736 4.855 4.120 -0.002 0.000 0.295 42 V C 0.291 176.368 176.094 -0.029 0.000 1.029 42 V CA 0.188 62.471 62.300 -0.029 0.000 0.874 42 V CB 1.224 33.033 31.823 -0.023 0.000 0.985 42 V HN 1.587 nan 8.190 nan 0.000 0.438 43 A N 4.761 127.565 122.820 -0.027 0.000 2.401 43 A HA 0.853 5.172 4.320 -0.002 0.000 0.310 43 A C -0.930 176.644 177.584 -0.016 0.000 1.075 43 A CA -0.638 51.385 52.037 -0.024 0.000 0.746 43 A CB 1.351 20.334 19.000 -0.029 0.000 1.277 43 A HN 0.717 nan 8.150 nan 0.000 0.425 44 I N 1.091 121.654 120.570 -0.013 0.000 2.581 44 I HA 0.448 4.617 4.170 -0.002 0.000 0.288 44 I C -0.648 175.468 176.117 -0.002 0.000 1.047 44 I CA 0.227 61.524 61.300 -0.006 0.000 1.374 44 I CB 1.130 39.128 38.000 -0.004 0.000 1.423 44 I HN 0.617 nan 8.210 nan 0.000 0.549 45 D N 5.172 125.574 120.400 0.004 0.000 2.602 45 D HA 0.237 4.876 4.640 -0.002 0.000 0.245 45 D C -0.406 175.904 176.300 0.016 0.000 1.325 45 D CA -0.396 53.609 54.000 0.008 0.000 0.952 45 D CB 0.739 41.543 40.800 0.007 0.000 1.317 45 D HN 0.567 nan 8.370 nan 0.000 0.577 46 N N 3.664 122.375 118.700 0.017 0.000 2.184 46 N HA 0.029 4.768 4.740 -0.002 0.000 0.206 46 N C 0.628 176.149 175.510 0.018 0.000 1.151 46 N CA -0.117 52.947 53.050 0.023 0.000 0.878 46 N CB 0.309 38.811 38.487 0.025 0.000 1.014 46 N HN 0.313 nan 8.380 nan 0.000 0.512 47 I N 0.679 121.259 120.570 0.016 0.000 2.385 47 I HA 0.256 4.425 4.170 -0.002 0.000 0.244 47 I C 1.091 177.219 176.117 0.018 0.000 1.089 47 I CA 1.305 62.615 61.300 0.016 0.000 1.410 47 I CB -0.278 37.733 38.000 0.017 0.000 1.117 47 I HN 0.367 nan 8.210 nan 0.000 0.429 48 G N 0.865 109.677 108.800 0.020 0.000 2.867 48 G HA2 0.230 4.189 3.960 -0.002 0.000 0.182 48 G HA3 0.230 4.189 3.960 -0.002 0.000 0.182 48 G C -0.267 174.648 174.900 0.026 0.000 1.029 48 G CA -0.424 44.689 45.100 0.022 0.000 1.093 48 G HN 0.503 nan 8.290 nan 0.000 0.585 49 A N 0.376 123.212 122.820 0.027 0.000 2.290 49 A HA 0.947 5.266 4.320 -0.002 0.000 0.310 49 A C 0.969 178.572 177.584 0.033 0.000 1.202 49 A CA 0.372 52.430 52.037 0.035 0.000 0.837 49 A CB 1.148 20.169 19.000 0.035 0.000 1.139 49 A HN 1.828 nan 8.150 nan 0.000 0.509 50 G N 0.609 109.434 108.800 0.042 0.000 2.547 50 G HA2 0.493 4.452 3.960 -0.002 0.000 0.291 50 G HA3 0.493 4.452 3.960 -0.002 0.000 0.291 50 G C 0.096 175.024 174.900 0.047 0.000 1.211 50 G CA -0.300 44.823 45.100 0.040 0.000 0.950 50 G HN 0.703 nan 8.290 nan 0.000 0.504 51 T N -0.165 114.413 114.554 0.040 0.000 2.940 51 T HA 0.385 4.734 4.350 -0.002 0.000 0.309 51 T C 1.594 176.337 174.700 0.070 0.000 1.056 51 T CA 1.550 63.675 62.100 0.042 0.000 1.137 51 T CB 0.851 69.738 68.868 0.032 0.000 0.976 51 T HN 1.777 nan 8.240 nan 0.000 0.547 52 G N 2.525 111.377 108.800 0.085 0.000 2.336 52 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.233 52 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.233 52 G C 0.046 175.092 174.900 0.244 0.000 1.053 52 G CA -0.127 45.062 45.100 0.149 0.000 0.625 52 G HN 0.723 nan 8.290 nan 0.000 0.511 53 E N 0.087 120.406 120.200 0.198 0.000 2.398 53 E HA 0.289 4.638 4.350 -0.002 0.000 0.263 53 E C -0.242 176.530 176.600 0.285 0.000 1.046 53 E CA -0.176 56.375 56.400 0.251 0.000 0.908 53 E CB 0.509 30.303 29.700 0.156 0.000 0.963 53 E HN 0.338 nan 8.360 nan 0.000 0.431 54 W N 1.810 123.053 121.300 -0.095 0.000 2.381 54 W HA 0.330 4.990 4.660 -0.001 0.000 0.329 54 W C -0.140 176.306 176.519 -0.122 0.000 1.157 54 W CA -0.510 56.687 57.345 -0.246 0.000 1.240 54 W CB 0.754 29.826 29.460 -0.646 0.000 1.199 54 W HN 0.212 nan 8.180 nan 0.000 0.579 55 V N 1.332 121.278 119.914 0.054 0.000 3.078 55 V HA 0.668 4.787 4.120 -0.002 0.000 0.311 55 V C -1.375 174.722 176.094 0.006 0.000 1.138 55 V CA -1.495 60.824 62.300 0.031 0.000 1.007 55 V CB 1.611 33.434 31.823 -0.001 0.000 1.045 55 V HN 0.331 nan 8.190 nan 0.000 0.432 56 L N 2.851 124.084 121.223 0.017 0.000 2.289 56 L HA 0.717 5.056 4.340 -0.002 0.000 0.285 56 L C -0.788 176.077 176.870 -0.008 0.000 1.049 56 L CA -0.161 54.683 54.840 0.006 0.000 0.804 56 L CB 1.030 43.102 42.059 0.021 0.000 1.195 56 L HN 0.741 nan 8.230 nan 0.000 0.428 57 L N 5.597 126.808 121.223 -0.020 0.000 2.356 57 L HA 0.542 4.881 4.340 -0.002 0.000 0.277 57 L C -0.559 176.299 176.870 -0.018 0.000 0.996 57 L CA -0.723 54.102 54.840 -0.024 0.000 0.822 57 L CB 2.025 44.060 42.059 -0.040 0.000 1.256 57 L HN 0.367 nan 8.230 nan 0.000 0.413 58 V N 2.289 122.195 119.914 -0.013 0.000 2.644 58 V HA 0.375 4.494 4.120 -0.002 0.000 0.295 58 V C 0.190 176.275 176.094 -0.015 0.000 1.053 58 V CA -0.066 62.228 62.300 -0.011 0.000 0.987 58 V CB 2.093 33.912 31.823 -0.006 0.000 1.006 58 V HN 0.803 nan 8.190 nan 0.000 0.472 59 S N 4.508 120.199 115.700 -0.014 0.000 2.543 59 S HA 0.783 5.252 4.470 -0.002 0.000 0.299 59 S C 0.139 174.731 174.600 -0.013 0.000 1.125 59 S CA 0.183 58.373 58.200 -0.016 0.000 1.098 59 S CB 0.472 63.662 63.200 -0.017 0.000 1.063 59 S HN 1.317 nan 8.310 nan 0.000 0.493 74 V N 0.795 120.695 119.914 -0.025 0.000 5.258 74 V HA 0.126 4.245 4.120 -0.002 0.000 0.122 74 V C 0.375 176.456 176.094 -0.022 0.000 1.199 74 V CA 1.060 63.344 62.300 -0.027 0.000 1.018 74 V CB 0.035 31.840 31.823 -0.031 0.000 1.289 74 V HN 0.644 nan 8.190 nan 0.000 0.656 75 D N -1.154 119.233 120.400 -0.021 0.000 2.797 75 D HA 0.379 5.018 4.640 -0.002 0.000 0.151 75 D C -0.234 176.055 176.300 -0.019 0.000 1.472 75 D CA -0.083 53.905 54.000 -0.020 0.000 1.553 75 D CB 0.455 41.242 40.800 -0.022 0.000 1.590 75 D HN 0.176 nan 8.370 nan 0.000 0.217 76 L N 1.795 123.005 121.223 -0.022 0.000 2.276 76 L HA 0.482 4.821 4.340 -0.002 0.000 0.286 76 L C -0.788 176.070 176.870 -0.019 0.000 1.061 76 L CA -0.534 54.293 54.840 -0.023 0.000 0.807 76 L CB 1.261 43.302 42.059 -0.030 0.000 1.177 76 L HN 0.311 nan 8.230 nan 0.000 0.429 77 C N 2.946 122.236 119.300 -0.016 0.000 2.482 77 C HA 0.341 4.800 4.460 -0.002 0.000 0.317 77 C C 0.290 175.275 174.990 -0.009 0.000 1.197 77 C CA -0.958 58.054 59.018 -0.010 0.000 1.432 77 C CB 1.678 29.414 27.740 -0.006 0.000 2.062 77 C HN 0.585 nan 8.230 nan 0.000 0.471 78 V N 5.909 125.819 119.914 -0.006 0.000 2.521 78 V HA 0.292 4.411 4.120 -0.002 0.000 0.286 78 V C 0.695 176.792 176.094 0.004 0.000 1.034 78 V CA 0.450 62.749 62.300 -0.003 0.000 1.045 78 V CB 0.441 32.264 31.823 0.001 0.000 0.974 78 V HN 0.833 nan 8.190 nan 0.000 0.480 79 I N 4.725 125.298 120.570 0.005 0.000 4.009 79 I HA 0.785 4.954 4.170 -0.002 0.000 0.331 79 I C 0.479 176.605 176.117 0.014 0.000 1.462 79 I CA 0.121 61.426 61.300 0.009 0.000 1.117 79 I CB 0.234 38.237 38.000 0.006 0.000 1.091 79 I HN 0.718 nan 8.210 nan 0.000 0.410 80 G N 1.337 110.148 108.800 0.019 0.000 2.361 80 G HA2 0.396 4.355 3.960 -0.002 0.000 0.299 80 G HA3 0.396 4.355 3.960 -0.002 0.000 0.299 80 G C -1.598 173.325 174.900 0.038 0.000 1.544 80 G CA -0.773 44.343 45.100 0.026 0.000 0.860 80 G HN 0.092 nan 8.290 nan 0.000 0.610 81 I N 0.847 121.445 120.570 0.046 0.000 2.377 81 I HA 0.378 4.547 4.170 -0.002 0.000 0.293 81 I C 0.167 176.335 176.117 0.085 0.000 0.987 81 I CA -1.115 60.227 61.300 0.070 0.000 1.185 81 I CB 1.955 39.995 38.000 0.066 0.000 1.341 81 I HN 0.193 nan 8.210 nan 0.000 0.455 82 V N 6.129 126.122 119.914 0.132 0.000 2.408 82 V HA 0.065 4.184 4.120 -0.002 0.000 0.267 82 V C 0.738 176.936 176.094 0.173 0.000 1.047 82 V CA -0.165 62.226 62.300 0.150 0.000 0.937 82 V CB 0.930 32.869 31.823 0.193 0.000 0.999 82 V HN 0.732 nan 8.190 nan 0.000 0.472 83 D N 3.549 123.977 120.400 0.047 0.000 2.162 83 D HA 0.024 4.663 4.640 -0.002 0.000 0.203 83 D C 0.720 176.846 176.300 -0.290 0.000 0.967 83 D CA 0.967 54.904 54.000 -0.105 0.000 0.840 83 D CB 0.734 41.456 40.800 -0.129 0.000 0.972 83 D HN 0.900 nan 8.370 nan 0.000 0.482 84 E N -1.134 118.989 120.200 -0.128 0.000 2.396 84 E HA 0.452 4.801 4.350 -0.002 0.000 0.280 84 E C -1.651 174.977 176.600 0.046 0.000 1.065 84 E CA -0.837 55.479 56.400 -0.139 0.000 0.831 84 E CB 1.734 31.263 29.700 -0.285 0.000 1.272 84 E HN -0.258 nan 8.360 nan 0.000 0.443 85 V N 1.187 121.149 119.914 0.081 0.000 2.623 85 V HA 0.450 4.569 4.120 -0.002 0.000 0.304 85 V C -0.795 175.347 176.094 0.079 0.000 1.054 85 V CA -0.758 61.606 62.300 0.106 0.000 0.882 85 V CB 1.701 33.626 31.823 0.171 0.000 1.002 85 V HN 0.600 nan 8.190 nan 0.000 0.424 86 V N 3.824 123.777 119.914 0.066 0.000 2.555 86 V HA 0.688 4.807 4.120 -0.002 0.000 0.302 86 V C 0.501 176.628 176.094 0.055 0.000 1.038 86 V CA 0.003 62.335 62.300 0.054 0.000 0.887 86 V CB 1.800 33.647 31.823 0.040 0.000 0.991 86 V HN 1.037 nan 8.190 nan 0.000 0.434 87 S N 3.388 119.120 115.700 0.053 0.000 3.339 87 S HA 0.475 4.944 4.470 -0.002 0.000 0.221 87 S C 1.113 175.734 174.600 0.036 0.000 1.059 87 S CA 0.165 58.395 58.200 0.049 0.000 1.365 87 S CB 0.379 63.613 63.200 0.056 0.000 1.065 87 S HN 1.169 nan 8.310 nan 0.000 0.618 88 G N 0.021 108.840 108.800 0.032 0.000 2.764 88 G HA2 0.431 4.390 3.960 -0.002 0.000 0.278 88 G HA3 0.431 4.390 3.960 -0.002 0.000 0.278 88 G C 1.079 175.992 174.900 0.022 0.000 0.686 88 G CA 0.054 45.169 45.100 0.025 0.000 2.105 88 G HN 1.847 nan 8.290 nan 0.000 0.562 89 G N 0.460 109.272 108.800 0.021 0.000 2.304 89 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.252 89 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.252 89 G C 0.471 175.381 174.900 0.017 0.000 1.014 89 G CA 0.695 45.805 45.100 0.016 0.000 0.619 89 G HN 0.914 nan 8.290 nan 0.000 0.525 90 Q N 0.181 119.994 119.800 0.022 0.000 2.312 90 Q HA 0.634 4.973 4.340 -0.002 0.000 0.263 90 Q C 0.004 176.021 176.000 0.029 0.000 0.995 90 Q CA -0.638 55.178 55.803 0.021 0.000 0.853 90 Q CB 2.090 30.842 28.738 0.023 0.000 1.300 90 Q HN 0.295 nan 8.270 nan 0.000 0.448 91 V N 6.514 126.440 119.914 0.021 0.000 2.439 91 V HA 0.052 4.171 4.120 -0.002 0.000 0.271 91 V C 1.051 177.163 176.094 0.031 0.000 1.040 91 V CA 0.343 62.658 62.300 0.026 0.000 1.002 91 V CB 0.133 31.962 31.823 0.011 0.000 1.000 91 V HN 0.866 nan 8.190 nan 0.000 0.477 92 I N 1.963 122.569 120.570 0.061 0.000 3.968 92 I HA 0.469 4.638 4.170 -0.002 0.000 0.328 92 I C 0.137 176.313 176.117 0.100 0.000 1.290 92 I CA 0.492 61.847 61.300 0.092 0.000 1.163 92 I CB 0.293 38.375 38.000 0.136 0.000 1.024 92 I HN 0.473 nan 8.210 nan 0.000 0.413 93 F N 1.825 121.663 119.950 -0.187 0.000 2.635 93 F HA 0.563 5.089 4.527 -0.001 0.000 0.314 93 F C -1.594 174.047 175.800 -0.265 0.000 1.119 93 F CA -0.642 57.105 58.000 -0.422 0.000 1.000 93 F CB 1.415 39.788 39.000 -1.045 0.000 1.278 93 F HN -0.044 nan 8.300 nan 0.000 0.446 94 H N 5.024 123.302 119.070 -1.320 0.000 2.954 94 H HA 0.334 4.889 4.556 -0.001 0.000 0.361 94 H C -0.874 173.743 175.328 -1.185 0.000 1.122 94 H CA -0.662 54.789 56.048 -0.996 0.000 1.217 94 H CB 2.452 31.929 29.762 -0.474 0.000 1.776 94 H HN 0.848 nan 8.280 nan 0.000 0.533 95 K N 0.000 119.858 120.400 -0.903 0.000 2.780 95 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 95 K CA 0.000 56.010 56.287 -0.462 0.000 0.838 95 K CB 0.000 32.347 32.500 -0.255 0.000 1.064 95 K HN 0.000 nan 8.250 nan 0.000 0.543