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 3hqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLQKKIEEIA AKYKHSVVKK ccYDGACVNN DETcEQRAAR ISLGPRcIKA DATA SEQUENCE FTEccVVASQ LRA 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 1.683 122.912 121.223 0.009 0.000 2.346 2 L HA 0.472 4.809 4.340 -0.004 0.000 0.274 2 L C 1.278 178.154 176.870 0.009 0.000 1.007 2 L CA -0.920 53.925 54.840 0.008 0.000 0.818 2 L CB 1.886 43.949 42.059 0.006 0.000 1.284 2 L HN 0.864 nan 8.230 nan 0.000 0.424 3 Q N 1.390 121.196 119.800 0.009 0.000 2.468 3 Q HA -0.270 4.067 4.340 -0.004 0.000 0.216 3 Q C 1.571 177.578 176.000 0.012 0.000 0.991 3 Q CA 1.666 57.475 55.803 0.010 0.000 0.900 3 Q CB 0.032 28.775 28.738 0.009 0.000 0.930 3 Q HN 0.510 nan 8.270 nan 0.000 0.473 4 K N 1.037 121.444 120.400 0.011 0.000 2.141 4 K HA -0.104 4.213 4.320 -0.004 0.000 0.202 4 K C 1.954 178.563 176.600 0.014 0.000 1.045 4 K CA 0.823 57.117 56.287 0.012 0.000 0.971 4 K CB 0.009 32.515 32.500 0.009 0.000 0.795 4 K HN -0.089 nan 8.250 nan 0.000 0.459 5 K N 1.234 121.642 120.400 0.013 0.000 2.113 5 K HA -0.143 4.174 4.320 -0.004 0.000 0.208 5 K C 2.014 178.626 176.600 0.021 0.000 1.047 5 K CA 1.479 57.775 56.287 0.014 0.000 0.928 5 K CB -0.165 32.342 32.500 0.013 0.000 0.716 5 K HN 0.211 nan 8.250 nan 0.000 0.446 6 I N 1.182 121.765 120.570 0.022 0.000 2.068 6 I HA -0.362 3.806 4.170 -0.004 0.000 0.238 6 I C 2.190 178.328 176.117 0.035 0.000 1.046 6 I CA 2.019 63.335 61.300 0.028 0.000 1.306 6 I CB -0.366 37.647 38.000 0.022 0.000 1.023 6 I HN 0.374 nan 8.210 nan 0.000 0.399 7 E N 0.209 120.427 120.200 0.029 0.000 2.118 7 E HA -0.287 4.060 4.350 -0.004 0.000 0.195 7 E C 2.062 178.683 176.600 0.034 0.000 0.992 7 E CA 1.180 57.599 56.400 0.033 0.000 0.804 7 E CB -0.211 29.504 29.700 0.026 0.000 0.741 7 E HN 0.429 nan 8.360 nan 0.000 0.458 8 E N 0.834 121.049 120.200 0.025 0.000 2.147 8 E HA -0.249 4.099 4.350 -0.004 0.000 0.199 8 E C 1.970 178.580 176.600 0.016 0.000 1.005 8 E CA 1.160 57.569 56.400 0.015 0.000 0.810 8 E CB -0.034 29.672 29.700 0.010 0.000 0.736 8 E HN 0.326 nan 8.360 nan 0.000 0.460 9 I N 0.155 120.749 120.570 0.041 0.000 2.333 9 I HA -0.148 4.020 4.170 -0.004 0.000 0.246 9 I C 2.553 178.750 176.117 0.133 0.000 1.106 9 I CA 0.827 62.170 61.300 0.071 0.000 1.411 9 I CB -0.349 37.716 38.000 0.109 0.000 1.082 9 I HN 0.095 nan 8.210 nan 0.000 0.420 10 A N 0.838 123.744 122.820 0.144 0.000 2.014 10 A HA 0.028 4.345 4.320 -0.004 0.000 0.218 10 A C 2.529 180.209 177.584 0.159 0.000 1.163 10 A CA 1.310 53.470 52.037 0.206 0.000 0.652 10 A CB -0.524 18.542 19.000 0.111 0.000 0.808 10 A HN 0.391 nan 8.150 nan 0.000 0.449 11 A N 0.417 123.282 122.820 0.075 0.000 1.873 11 A HA -0.245 4.072 4.320 -0.004 0.000 0.218 11 A C 2.094 179.673 177.584 -0.008 0.000 1.193 11 A CA 2.107 54.170 52.037 0.043 0.000 0.629 11 A CB -0.655 18.360 19.000 0.025 0.000 0.826 11 A HN 0.498 nan 8.150 nan 0.000 0.447 12 K N -1.615 118.722 120.400 -0.106 0.000 2.184 12 K HA -0.274 4.043 4.320 -0.004 0.000 0.210 12 K C 1.513 177.865 176.600 -0.414 0.000 1.048 12 K CA 2.417 58.515 56.287 -0.314 0.000 0.931 12 K CB -0.350 31.846 32.500 -0.505 0.000 0.718 12 K HN 0.672 nan 8.250 nan 0.000 0.465 13 Y N 0.142 120.439 120.300 -0.005 0.000 2.500 13 Y HA 0.142 4.690 4.550 -0.004 0.000 0.270 13 Y C 0.326 176.203 175.900 -0.039 0.000 1.134 13 Y CA 0.139 58.229 58.100 -0.018 0.000 1.293 13 Y CB 0.408 38.854 38.460 -0.023 0.000 1.063 13 Y HN -0.185 nan 8.280 nan 0.000 0.534 14 K N 1.325 121.761 120.400 0.060 0.000 2.297 14 K HA 0.096 4.414 4.320 -0.004 0.000 0.286 14 K C -0.463 176.125 176.600 -0.021 0.000 1.053 14 K CA -0.196 56.049 56.287 -0.071 0.000 0.940 14 K CB 0.224 32.695 32.500 -0.048 0.000 1.019 14 K HN 0.340 nan 8.250 nan 0.000 0.475 15 H N 0.443 119.539 119.070 0.043 0.000 2.862 15 H HA -0.153 4.401 4.556 -0.003 0.000 0.290 15 H C 0.568 175.914 175.328 0.030 0.000 1.211 15 H CA 0.564 56.633 56.048 0.034 0.000 1.140 15 H CB -1.841 27.937 29.762 0.027 0.000 1.341 15 H HN 0.646 nan 8.280 nan 0.000 0.392 16 S N -0.329 115.425 115.700 0.089 0.000 2.420 16 S HA -0.129 4.338 4.470 -0.004 0.000 0.237 16 S C 2.296 176.935 174.600 0.066 0.000 1.023 16 S CA 1.320 59.556 58.200 0.059 0.000 0.991 16 S CB 0.090 63.318 63.200 0.047 0.000 0.792 16 S HN 0.329 nan 8.310 nan 0.000 0.488 17 V N 1.394 121.357 119.914 0.082 0.000 2.231 17 V HA -0.144 3.974 4.120 -0.004 0.000 0.240 17 V C 2.311 178.460 176.094 0.092 0.000 1.039 17 V CA 1.590 63.938 62.300 0.080 0.000 0.998 17 V CB -1.099 30.770 31.823 0.078 0.000 0.639 17 V HN 0.373 nan 8.190 nan 0.000 0.451 18 V N 0.192 120.166 119.914 0.099 0.000 2.242 18 V HA -0.453 3.664 4.120 -0.004 0.000 0.257 18 V C 2.334 178.475 176.094 0.080 0.000 1.073 18 V CA 2.733 65.085 62.300 0.086 0.000 1.058 18 V CB -1.276 30.595 31.823 0.079 0.000 0.664 18 V HN 0.514 nan 8.190 nan 0.000 0.451 19 K N -0.271 120.179 120.400 0.083 0.000 2.000 19 K HA -0.251 4.067 4.320 -0.004 0.000 0.218 19 K C 2.402 179.052 176.600 0.083 0.000 1.053 19 K CA 1.996 58.325 56.287 0.069 0.000 0.946 19 K CB -0.332 32.200 32.500 0.055 0.000 0.723 19 K HN 0.316 nan 8.250 nan 0.000 0.446 20 K N 0.625 121.070 120.400 0.075 0.000 1.984 20 K HA -0.074 4.244 4.320 -0.004 0.000 0.209 20 K C 2.299 178.992 176.600 0.154 0.000 1.046 20 K CA 1.163 57.505 56.287 0.091 0.000 0.934 20 K CB -0.864 31.670 32.500 0.057 0.000 0.717 20 K HN 0.237 nan 8.250 nan 0.000 0.438 21 c N 0.811 119.503 118.600 0.153 0.000 2.397 21 c HA -0.182 4.385 4.570 -0.004 0.000 0.286 21 c C 3.062 177.268 174.090 0.194 0.000 1.308 21 c CA 0.634 57.099 56.329 0.227 0.000 1.805 21 c CB -1.217 41.412 42.510 0.197 0.000 1.952 21 c HN 0.604 nan 8.230 nan 0.000 0.518 22 c N -0.985 117.680 118.600 0.109 0.000 2.518 22 c HA -0.087 4.480 4.570 -0.004 0.000 0.279 22 c C 2.548 176.629 174.090 -0.014 0.000 1.279 22 c CA 1.205 57.543 56.329 0.015 0.000 1.703 22 c CB -1.564 40.958 42.510 0.020 0.000 2.072 22 c HN 0.679 nan 8.230 nan 0.000 0.487 23 Y N 2.313 122.589 120.300 -0.040 0.000 2.053 23 Y HA -0.219 4.328 4.550 -0.004 0.000 0.277 23 Y C 2.137 178.001 175.900 -0.061 0.000 1.159 23 Y CA 2.609 60.682 58.100 -0.045 0.000 1.125 23 Y CB -0.614 37.839 38.460 -0.012 0.000 0.969 23 Y HN 0.399 nan 8.280 nan 0.000 0.492 24 D N -0.451 120.106 120.400 0.261 0.000 2.123 24 D HA -0.183 4.455 4.640 -0.004 0.000 0.196 24 D C 2.413 178.616 176.300 -0.162 0.000 0.992 24 D CA 1.564 55.686 54.000 0.204 0.000 0.833 24 D CB -1.167 39.879 40.800 0.410 0.000 0.954 24 D HN 0.551 nan 8.370 nan 0.000 0.455 25 G N 0.663 109.087 108.800 -0.627 0.000 2.469 25 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.220 25 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.220 25 G C 1.676 176.146 174.900 -0.716 0.000 1.136 25 G CA 1.462 45.651 45.100 -1.518 0.000 0.759 25 G HN 0.450 nan 8.290 nan 0.000 0.562 26 A N -0.309 122.245 122.820 -0.443 0.000 1.874 26 A HA 0.135 4.452 4.320 -0.004 0.000 0.214 26 A C 1.529 178.933 177.584 -0.299 0.000 1.189 26 A CA 0.578 52.414 52.037 -0.335 0.000 0.615 26 A CB -0.818 17.994 19.000 -0.312 0.000 0.830 26 A HN 0.349 nan 8.150 nan 0.000 0.443 27 C N 1.684 120.776 119.300 -0.347 0.000 2.334 27 C HA 0.228 4.686 4.460 -0.004 0.000 0.395 27 C C 1.010 175.923 174.990 -0.128 0.000 1.507 27 C CA -0.572 58.296 59.018 -0.249 0.000 1.494 27 C CB -1.867 25.755 27.740 -0.197 0.000 2.509 27 C HN 0.419 nan 8.230 nan 0.000 0.599 28 V N 5.064 124.918 119.914 -0.100 0.000 2.975 28 V HA 0.040 4.158 4.120 -0.004 0.000 0.300 28 V C 0.350 176.429 176.094 -0.024 0.000 1.186 28 V CA 0.602 62.866 62.300 -0.059 0.000 1.311 28 V CB 0.145 31.942 31.823 -0.042 0.000 0.917 28 V HN 0.959 nan 8.190 nan 0.000 0.512 29 N N 2.132 120.824 118.700 -0.013 0.000 2.905 29 N HA 0.236 4.973 4.740 -0.004 0.000 0.255 29 N C -0.329 175.185 175.510 0.007 0.000 1.199 29 N CA -0.451 52.605 53.050 0.010 0.000 0.911 29 N CB 0.951 39.460 38.487 0.036 0.000 1.550 29 N HN 0.547 nan 8.380 nan 0.000 0.599 30 N N 1.440 120.143 118.700 0.005 0.000 2.236 30 N HA 0.085 4.822 4.740 -0.004 0.000 0.196 30 N C -0.222 175.293 175.510 0.008 0.000 1.114 30 N CA 0.114 53.166 53.050 0.003 0.000 0.859 30 N CB 0.683 39.169 38.487 -0.002 0.000 0.982 30 N HN 0.588 nan 8.380 nan 0.000 0.493 31 D N 0.887 121.294 120.400 0.012 0.000 2.323 31 D HA 0.029 4.666 4.640 -0.004 0.000 0.209 31 D C 0.107 176.417 176.300 0.017 0.000 0.973 31 D CA 0.843 54.851 54.000 0.014 0.000 0.874 31 D CB 0.785 41.594 40.800 0.014 0.000 0.930 31 D HN 0.339 nan 8.370 nan 0.000 0.521 32 E N 0.357 120.571 120.200 0.024 0.000 2.314 32 E HA 0.215 4.562 4.350 -0.004 0.000 0.272 32 E C -0.397 176.225 176.600 0.036 0.000 0.884 32 E CA -0.503 55.915 56.400 0.030 0.000 0.753 32 E CB 2.344 32.067 29.700 0.038 0.000 1.213 32 E HN -0.061 nan 8.360 nan 0.000 0.432 33 T N -1.854 112.721 114.554 0.034 0.000 2.868 33 T HA 0.073 4.420 4.350 -0.004 0.000 0.292 33 T C 1.354 176.093 174.700 0.066 0.000 1.028 33 T CA -0.633 61.490 62.100 0.038 0.000 1.059 33 T CB 0.727 69.612 68.868 0.029 0.000 0.991 33 T HN 0.627 nan 8.240 nan 0.000 0.531 34 c N 1.795 120.440 118.600 0.076 0.000 2.393 34 c HA -0.080 4.488 4.570 -0.004 0.000 0.276 34 c C 2.776 176.946 174.090 0.135 0.000 1.215 34 c CA 1.182 57.595 56.329 0.140 0.000 1.743 34 c CB -1.538 41.035 42.510 0.105 0.000 2.044 34 c HN 1.050 nan 8.230 nan 0.000 0.464 35 E N 0.759 121.007 120.200 0.080 0.000 2.086 35 E HA -0.276 4.072 4.350 -0.004 0.000 0.205 35 E C 2.066 178.687 176.600 0.036 0.000 1.027 35 E CA 1.829 58.261 56.400 0.054 0.000 0.830 35 E CB -0.475 29.246 29.700 0.034 0.000 0.751 35 E HN 0.698 nan 8.360 nan 0.000 0.456 36 Q N 0.015 119.834 119.800 0.033 0.000 2.030 36 Q HA -0.151 4.186 4.340 -0.004 0.000 0.204 36 Q C 2.324 178.325 176.000 0.001 0.000 0.986 36 Q CA 1.765 57.577 55.803 0.015 0.000 0.843 36 Q CB -0.251 28.499 28.738 0.019 0.000 0.904 36 Q HN 0.212 nan 8.270 nan 0.000 0.420 37 R N 0.550 121.067 120.500 0.029 0.000 2.091 37 R HA -0.119 4.218 4.340 -0.004 0.000 0.238 37 R C 2.277 178.477 176.300 -0.168 0.000 1.136 37 R CA 1.355 57.453 56.100 -0.003 0.000 0.959 37 R CB -0.529 29.860 30.300 0.148 0.000 0.856 37 R HN 0.228 nan 8.270 nan 0.000 0.437 38 A N 1.220 123.965 122.820 -0.124 0.000 2.067 38 A HA 0.017 4.335 4.320 -0.004 0.000 0.219 38 A C 2.326 179.811 177.584 -0.165 0.000 1.158 38 A CA 1.287 53.172 52.037 -0.255 0.000 0.661 38 A CB -0.490 18.498 19.000 -0.021 0.000 0.801 38 A HN 0.392 nan 8.150 nan 0.000 0.452 39 A N 0.306 123.072 122.820 -0.090 0.000 1.972 39 A HA -0.153 4.165 4.320 -0.004 0.000 0.219 39 A C 2.141 179.675 177.584 -0.083 0.000 1.169 39 A CA 1.424 53.422 52.037 -0.066 0.000 0.635 39 A CB -0.377 18.602 19.000 -0.035 0.000 0.810 39 A HN 0.576 nan 8.150 nan 0.000 0.446 40 R N -0.610 119.824 120.500 -0.110 0.000 2.276 40 R HA 0.227 4.564 4.340 -0.004 0.000 0.203 40 R C 0.051 176.278 176.300 -0.122 0.000 1.017 40 R CA -0.015 56.026 56.100 -0.099 0.000 1.010 40 R CB -0.276 29.971 30.300 -0.088 0.000 0.900 40 R HN 0.459 nan 8.270 nan 0.000 0.469 41 I N 1.470 121.932 120.570 -0.180 0.000 2.752 41 I HA -0.111 4.056 4.170 -0.004 0.000 0.287 41 I C 1.123 177.182 176.117 -0.097 0.000 1.188 41 I CA 0.558 61.752 61.300 -0.176 0.000 1.427 41 I CB 1.055 38.905 38.000 -0.250 0.000 1.365 41 I HN 0.135 nan 8.210 nan 0.000 0.585 42 S N 5.761 121.419 115.700 -0.070 0.000 2.749 42 S HA 0.321 4.788 4.470 -0.004 0.000 0.246 42 S C 0.525 175.110 174.600 -0.026 0.000 1.023 42 S CA -0.535 57.641 58.200 -0.041 0.000 1.012 42 S CB 0.061 63.242 63.200 -0.032 0.000 0.942 42 S HN 0.614 nan 8.310 nan 0.000 0.531 43 L N 1.630 122.838 121.223 -0.026 0.000 2.857 43 L HA 0.431 4.768 4.340 -0.004 0.000 0.249 43 L C 1.098 177.969 176.870 0.001 0.000 1.172 43 L CA 0.170 55.006 54.840 -0.006 0.000 0.980 43 L CB -0.525 41.536 42.059 0.004 0.000 1.299 43 L HN 0.602 nan 8.230 nan 0.000 0.535 44 G N 1.336 110.132 108.800 -0.006 0.000 2.825 44 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.684 44 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.684 44 G C -1.935 172.973 174.900 0.013 0.000 1.528 44 G CA -0.621 44.480 45.100 0.002 0.000 0.963 44 G HN 0.092 nan 8.290 nan 0.000 0.577 45 P HA -0.299 nan 4.420 nan 0.000 0.214 45 P C 2.101 179.425 177.300 0.039 0.000 1.099 45 P CA 2.171 65.286 63.100 0.025 0.000 0.976 45 P CB -0.159 31.555 31.700 0.023 0.000 0.774 46 R N -1.058 119.466 120.500 0.040 0.000 2.234 46 R HA -0.321 4.017 4.340 -0.004 0.000 0.241 46 R C 2.480 178.820 176.300 0.067 0.000 1.115 46 R CA 2.645 58.776 56.100 0.052 0.000 0.913 46 R CB -1.525 28.806 30.300 0.053 0.000 0.911 46 R HN 0.316 nan 8.270 nan 0.000 0.430 47 c N 0.421 119.061 118.600 0.066 0.000 2.393 47 c HA -0.137 4.431 4.570 -0.004 0.000 0.276 47 c C 2.641 176.800 174.090 0.115 0.000 1.215 47 c CA 1.161 57.544 56.329 0.089 0.000 1.743 47 c CB -1.083 41.464 42.510 0.062 0.000 2.044 47 c HN 0.556 nan 8.230 nan 0.000 0.464 48 I N 1.331 121.942 120.570 0.068 0.000 2.069 48 I HA -0.276 3.892 4.170 -0.004 0.000 0.237 48 I C 2.696 178.891 176.117 0.129 0.000 1.053 48 I CA 2.399 63.738 61.300 0.066 0.000 1.311 48 I CB -0.663 37.351 38.000 0.022 0.000 1.030 48 I HN 0.451 nan 8.210 nan 0.000 0.398 49 K N 1.208 121.663 120.400 0.091 0.000 1.988 49 K HA -0.264 4.054 4.320 -0.004 0.000 0.221 49 K C 2.247 178.907 176.600 0.100 0.000 1.053 49 K CA 1.817 58.154 56.287 0.083 0.000 0.959 49 K CB -0.786 31.748 32.500 0.055 0.000 0.728 49 K HN 0.370 nan 8.250 nan 0.000 0.447 50 A N 1.920 124.796 122.820 0.093 0.000 1.887 50 A HA -0.311 4.006 4.320 -0.004 0.000 0.225 50 A C 2.105 179.751 177.584 0.103 0.000 1.464 50 A CA 2.373 54.462 52.037 0.087 0.000 0.717 50 A CB -1.357 17.704 19.000 0.101 0.000 0.848 50 A HN 0.457 nan 8.150 nan 0.000 0.477 51 F N 0.893 120.853 119.950 0.018 0.000 2.043 51 F HA -0.266 4.260 4.527 -0.002 0.000 0.297 51 F C 2.601 178.405 175.800 0.005 0.000 1.118 51 F CA 2.861 60.870 58.000 0.016 0.000 1.202 51 F CB -0.840 38.171 39.000 0.019 0.000 0.965 51 F HN 0.297 nan 8.300 nan 0.000 0.482 52 T N -0.018 114.708 114.554 0.286 0.000 2.555 52 T HA -0.338 4.010 4.350 -0.004 0.000 0.264 52 T C 1.719 176.420 174.700 0.001 0.000 1.083 52 T CA 1.799 63.998 62.100 0.165 0.000 1.179 52 T CB -0.696 68.267 68.868 0.157 0.000 0.863 52 T HN 0.533 nan 8.240 nan 0.000 0.412 53 E N 0.121 120.327 120.200 0.009 0.000 2.082 53 E HA -0.269 4.078 4.350 -0.004 0.000 0.215 53 E C 2.375 178.936 176.600 -0.064 0.000 1.048 53 E CA 2.181 58.570 56.400 -0.020 0.000 0.869 53 E CB -0.524 29.171 29.700 -0.010 0.000 0.773 53 E HN 0.552 nan 8.360 nan 0.000 0.466 54 c N 0.491 119.032 118.600 -0.098 0.000 2.398 54 c HA -0.215 4.353 4.570 -0.004 0.000 0.276 54 c C 3.095 177.072 174.090 -0.188 0.000 1.222 54 c CA 0.742 56.986 56.329 -0.141 0.000 1.746 54 c CB -1.448 40.961 42.510 -0.168 0.000 2.039 54 c HN 0.775 nan 8.230 nan 0.000 0.470 55 c N 0.637 119.075 118.600 -0.270 0.000 2.396 55 c HA -0.126 4.442 4.570 -0.004 0.000 0.281 55 c C 2.800 176.812 174.090 -0.130 0.000 1.208 55 c CA 1.987 58.163 56.329 -0.255 0.000 1.754 55 c CB -1.296 41.037 42.510 -0.294 0.000 2.044 55 c HN 0.483 nan 8.230 nan 0.000 0.449 56 V N 0.888 120.753 119.914 -0.082 0.000 2.250 56 V HA -0.241 3.876 4.120 -0.004 0.000 0.250 56 V C 2.487 178.550 176.094 -0.052 0.000 1.060 56 V CA 2.486 64.758 62.300 -0.046 0.000 1.030 56 V CB -0.948 30.861 31.823 -0.023 0.000 0.643 56 V HN 0.593 nan 8.190 nan 0.000 0.445 57 V N 0.142 120.021 119.914 -0.058 0.000 2.219 57 V HA -0.343 3.774 4.120 -0.004 0.000 0.248 57 V C 2.736 178.793 176.094 -0.062 0.000 1.053 57 V CA 2.415 64.683 62.300 -0.054 0.000 1.009 57 V CB -1.435 30.354 31.823 -0.056 0.000 0.636 57 V HN 0.589 nan 8.190 nan 0.000 0.445 58 A N -0.193 122.576 122.820 -0.084 0.000 1.881 58 A HA -0.338 3.979 4.320 -0.004 0.000 0.219 58 A C 2.448 179.990 177.584 -0.071 0.000 1.215 58 A CA 3.012 54.996 52.037 -0.089 0.000 0.648 58 A CB -1.225 17.700 19.000 -0.125 0.000 0.832 58 A HN 0.544 nan 8.150 nan 0.000 0.455 59 S N -0.305 115.353 115.700 -0.070 0.000 2.368 59 S HA -0.291 4.177 4.470 -0.004 0.000 0.226 59 S C 2.093 176.669 174.600 -0.040 0.000 1.044 59 S CA 1.783 59.953 58.200 -0.051 0.000 1.062 59 S CB -0.531 62.643 63.200 -0.043 0.000 0.931 59 S HN 0.698 nan 8.310 nan 0.000 0.440 60 Q N 0.401 120.179 119.800 -0.037 0.000 2.135 60 Q HA -0.071 4.267 4.340 -0.004 0.000 0.204 60 Q C 2.216 178.199 176.000 -0.029 0.000 0.981 60 Q CA 1.002 56.788 55.803 -0.029 0.000 0.856 60 Q CB -0.446 28.276 28.738 -0.026 0.000 0.902 60 Q HN 0.531 nan 8.270 nan 0.000 0.425 61 L N -0.004 121.198 121.223 -0.035 0.000 2.156 61 L HA -0.111 4.226 4.340 -0.004 0.000 0.208 61 L C 2.387 179.237 176.870 -0.033 0.000 1.095 61 L CA 0.755 55.575 54.840 -0.034 0.000 0.770 61 L CB -0.392 41.643 42.059 -0.040 0.000 0.914 61 L HN 0.170 nan 8.230 nan 0.000 0.439 62 R N 0.406 120.884 120.500 -0.037 0.000 2.200 62 R HA -0.053 4.284 4.340 -0.004 0.000 0.234 62 R C 1.204 177.489 176.300 -0.025 0.000 1.127 62 R CA 0.665 56.746 56.100 -0.032 0.000 0.989 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