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 1auc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASECE VKCMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 V N 2.385 122.182 119.914 -0.196 0.000 2.488 2 V HA 0.342 4.463 4.120 0.003 0.000 0.277 2 V C -0.289 175.799 176.094 -0.011 0.000 1.046 2 V CA -0.452 61.773 62.300 -0.124 0.000 0.986 2 V CB 0.776 32.399 31.823 -0.334 0.000 0.989 2 V HN 0.623 nan 8.190 nan 0.000 0.475 3 K N 3.811 124.237 120.400 0.042 0.000 2.227 3 K HA 0.421 4.743 4.320 0.003 0.000 0.280 3 K C -0.325 176.302 176.600 0.045 0.000 1.041 3 K CA -0.554 55.754 56.287 0.035 0.000 0.905 3 K CB 1.004 33.518 32.500 0.023 0.000 1.068 3 K HN 0.563 nan 8.250 nan 0.000 0.470 4 Q N 3.678 123.501 119.800 0.039 0.000 2.337 4 Q HA 0.170 4.511 4.340 0.003 0.000 0.255 4 Q C -0.793 175.221 176.000 0.024 0.000 0.997 4 Q CA -0.232 55.592 55.803 0.035 0.000 0.925 4 Q CB 0.477 29.238 28.738 0.039 0.000 1.212 4 Q HN 0.446 nan 8.270 nan 0.000 0.436 5 I N 4.230 124.811 120.570 0.018 0.000 2.352 5 I HA 0.168 4.340 4.170 0.003 0.000 0.290 5 I C 0.263 176.387 176.117 0.011 0.000 1.036 5 I CA 0.021 61.339 61.300 0.030 0.000 1.336 5 I CB 1.254 39.297 38.000 0.070 0.000 1.407 5 I HN 0.715 nan 8.210 nan 0.000 0.497 6 E N 4.319 124.529 120.200 0.018 0.000 2.995 6 E HA 0.202 4.554 4.350 0.003 0.000 0.203 6 E C -0.345 176.262 176.600 0.012 0.000 0.980 6 E CA -0.112 56.294 56.400 0.010 0.000 1.172 6 E CB 0.739 30.446 29.700 0.010 0.000 1.088 6 E HN 0.687 nan 8.360 nan 0.000 0.463 7 S N -1.415 114.297 115.700 0.020 0.000 2.622 7 S HA 0.203 4.675 4.470 0.003 0.000 0.275 7 S C 0.323 174.949 174.600 0.044 0.000 1.112 7 S CA -0.776 57.437 58.200 0.022 0.000 0.837 7 S CB 1.707 64.921 63.200 0.023 0.000 1.082 7 S HN 0.007 nan 8.310 nan 0.000 0.456 8 K N 0.535 120.957 120.400 0.035 0.000 2.155 8 K HA -0.013 4.309 4.320 0.003 0.000 0.203 8 K C 1.543 178.203 176.600 0.099 0.000 1.052 8 K CA 1.929 58.254 56.287 0.063 0.000 0.948 8 K CB -0.651 31.869 32.500 0.033 0.000 0.728 8 K HN 0.700 nan 8.250 nan 0.000 0.448 9 T N 0.570 115.160 114.554 0.060 0.000 2.777 9 T HA -0.070 4.281 4.350 0.003 0.000 0.266 9 T C 1.855 176.582 174.700 0.045 0.000 1.040 9 T CA 1.228 63.354 62.100 0.044 0.000 1.141 9 T CB -0.215 68.668 68.868 0.025 0.000 0.868 9 T HN 0.380 nan 8.240 nan 0.000 0.444 10 A N 0.841 123.693 122.820 0.054 0.000 1.972 10 A HA 0.005 4.327 4.320 0.003 0.000 0.219 10 A C 1.976 179.597 177.584 0.062 0.000 1.169 10 A CA 1.093 53.157 52.037 0.044 0.000 0.635 10 A CB -0.878 18.148 19.000 0.044 0.000 0.810 10 A HN 0.447 nan 8.150 nan 0.000 0.446 11 F N 0.964 120.874 119.950 -0.066 0.000 2.075 11 F HA -0.195 4.334 4.527 0.003 0.000 0.297 11 F C 2.581 178.308 175.800 -0.121 0.000 1.113 11 F CA 2.177 60.116 58.000 -0.102 0.000 1.218 11 F CB -0.524 38.422 39.000 -0.090 0.000 0.984 11 F HN 0.352 nan 8.300 nan 0.000 0.472 12 Q N -0.151 119.637 119.800 -0.020 0.000 2.084 12 Q HA -0.197 4.144 4.340 0.003 0.000 0.202 12 Q C 2.067 177.977 176.000 -0.151 0.000 0.978 12 Q CA 1.646 57.377 55.803 -0.121 0.000 0.844 12 Q CB -0.466 28.264 28.738 -0.013 0.000 0.898 12 Q HN 0.465 nan 8.270 nan 0.000 0.426 13 E N 0.986 121.132 120.200 -0.091 0.000 2.058 13 E HA -0.193 4.159 4.350 0.003 0.000 0.194 13 E C 2.074 178.603 176.600 -0.119 0.000 0.997 13 E CA 1.310 57.661 56.400 -0.082 0.000 0.801 13 E CB -0.246 29.426 29.700 -0.046 0.000 0.746 13 E HN 0.384 nan 8.360 nan 0.000 0.450 14 A N 1.391 124.119 122.820 -0.152 0.000 1.933 14 A HA -0.118 4.204 4.320 0.003 0.000 0.218 14 A C 2.346 179.790 177.584 -0.234 0.000 1.175 14 A CA 0.903 52.837 52.037 -0.172 0.000 0.628 14 A CB -0.587 18.309 19.000 -0.174 0.000 0.814 14 A HN 0.141 nan 8.150 nan 0.000 0.444 15 L N -0.622 120.388 121.223 -0.354 0.000 2.093 15 L HA -0.164 4.178 4.340 0.003 0.000 0.208 15 L C 2.478 179.224 176.870 -0.208 0.000 1.085 15 L CA 1.834 56.449 54.840 -0.374 0.000 0.755 15 L CB -0.531 41.193 42.059 -0.557 0.000 0.904 15 L HN 0.564 nan 8.230 nan 0.000 0.435 16 D N 0.399 120.699 120.400 -0.166 0.000 2.097 16 D HA -0.159 4.483 4.640 0.003 0.000 0.197 16 D C 1.942 178.195 176.300 -0.078 0.000 0.984 16 D CA 1.339 55.279 54.000 -0.100 0.000 0.826 16 D CB 0.422 41.175 40.800 -0.079 0.000 0.973 16 D HN 0.262 nan 8.370 nan 0.000 0.460 17 A N 0.479 123.250 122.820 -0.081 0.000 2.209 17 A HA 0.187 4.509 4.320 0.003 0.000 0.212 17 A C 2.153 179.702 177.584 -0.058 0.000 1.158 17 A CA 1.222 53.223 52.037 -0.060 0.000 0.742 17 A CB -0.335 18.632 19.000 -0.054 0.000 0.790 17 A HN 0.327 nan 8.150 nan 0.000 0.472 18 A N -1.049 121.726 122.820 -0.075 0.000 2.066 18 A HA 0.350 4.672 4.320 0.003 0.000 0.218 18 A C 2.171 179.729 177.584 -0.043 0.000 1.157 18 A CA 1.554 53.552 52.037 -0.065 0.000 0.670 18 A CB -1.049 17.900 19.000 -0.086 0.000 0.804 18 A HN 1.728 nan 8.150 nan 0.000 0.453 19 G N -0.179 108.597 108.800 -0.040 0.000 2.698 19 G HA2 -0.496 3.465 3.960 0.003 0.000 0.337 19 G HA3 -0.496 3.465 3.960 0.003 0.000 0.337 19 G C 0.906 175.797 174.900 -0.016 0.000 1.196 19 G CA 1.099 46.184 45.100 -0.025 0.000 0.965 19 G HN 0.422 nan 8.290 nan 0.000 0.550 20 D N 1.194 121.587 120.400 -0.011 0.000 2.249 20 D HA 0.156 4.798 4.640 0.003 0.000 0.205 20 D C 1.450 177.748 176.300 -0.005 0.000 0.962 20 D CA 0.780 54.777 54.000 -0.004 0.000 0.860 20 D CB -0.021 40.777 40.800 -0.002 0.000 0.955 20 D HN 0.518 nan 8.370 nan 0.000 0.505 21 K N 0.033 120.426 120.400 -0.013 0.000 2.336 21 K HA 0.147 4.469 4.320 0.003 0.000 0.262 21 K C -0.099 176.488 176.600 -0.022 0.000 0.992 21 K CA -0.460 55.816 56.287 -0.019 0.000 0.927 21 K CB 0.685 33.167 32.500 -0.030 0.000 0.956 21 K HN -0.010 nan 8.250 nan 0.000 0.495 22 L N 2.043 123.246 121.223 -0.032 0.000 2.349 22 L HA 0.241 4.582 4.340 0.003 0.000 0.275 22 L C -1.091 175.733 176.870 -0.077 0.000 1.115 22 L CA -0.121 54.708 54.840 -0.019 0.000 0.820 22 L CB 1.069 43.118 42.059 -0.018 0.000 1.135 22 L HN 0.294 nan 8.230 nan 0.000 0.445 23 V N 5.749 125.656 119.914 -0.012 0.000 2.417 23 V HA 0.485 4.607 4.120 0.003 0.000 0.291 23 V C -0.378 175.687 176.094 -0.048 0.000 1.024 23 V CA -0.705 61.553 62.300 -0.070 0.000 0.861 23 V CB 1.624 33.427 31.823 -0.033 0.000 0.985 23 V HN 0.557 nan 8.190 nan 0.000 0.436 24 V N 5.546 125.325 119.914 -0.224 0.000 2.357 24 V HA 0.466 4.587 4.120 0.003 0.000 0.284 24 V C -0.178 175.898 176.094 -0.031 0.000 1.018 24 V CA -0.562 61.574 62.300 -0.275 0.000 0.841 24 V CB 1.772 33.404 31.823 -0.319 0.000 0.991 24 V HN 0.627 nan 8.190 nan 0.000 0.437 25 V N 3.518 123.408 119.914 -0.040 0.000 2.435 25 V HA 0.440 4.561 4.120 0.003 0.000 0.290 25 V C -0.373 175.599 176.094 -0.203 0.000 1.030 25 V CA -0.502 61.758 62.300 -0.067 0.000 0.881 25 V CB 1.930 33.722 31.823 -0.051 0.000 0.983 25 V HN 0.904 nan 8.190 nan 0.000 0.445 26 D N 3.831 124.018 120.400 -0.356 0.000 2.392 26 D HA 0.345 4.986 4.640 0.003 0.000 0.228 26 D C -0.977 174.952 176.300 -0.618 0.000 1.074 26 D CA -0.392 53.243 54.000 -0.608 0.000 0.838 26 D CB 0.737 40.945 40.800 -0.986 0.000 1.067 26 D HN 0.250 nan 8.370 nan 0.000 0.511 27 F N 2.716 122.384 119.950 -0.471 0.000 2.390 27 F HA 0.289 4.818 4.527 0.002 0.000 0.361 27 F C 1.127 176.689 175.800 -0.398 0.000 1.124 27 F CA -0.255 57.536 58.000 -0.349 0.000 1.149 27 F CB 1.041 39.866 39.000 -0.292 0.000 1.160 27 F HN 0.233 nan 8.300 nan 0.000 0.501 28 S N 2.612 118.196 115.700 -0.193 0.000 2.745 28 S HA 0.979 5.451 4.470 0.003 0.000 0.306 28 S C -0.969 173.468 174.600 -0.272 0.000 1.137 28 S CA -0.746 57.295 58.200 -0.266 0.000 0.900 28 S CB 2.066 65.103 63.200 -0.273 0.000 1.176 28 S HN 0.810 nan 8.310 nan 0.000 0.520 29 A N 0.520 123.085 122.820 -0.426 0.000 2.488 29 A HA 0.630 4.952 4.320 0.003 0.000 0.298 29 A C 0.740 177.984 177.584 -0.567 0.000 1.044 29 A CA -0.141 51.557 52.037 -0.565 0.000 0.693 29 A CB 0.879 19.242 19.000 -1.061 0.000 1.272 29 A HN 1.475 nan 8.150 nan 0.000 0.402 30 T N -0.895 113.472 114.554 -0.310 0.000 2.849 30 T HA -0.160 4.192 4.350 0.003 0.000 0.270 30 T C 1.355 176.000 174.700 -0.091 0.000 1.066 30 T CA 1.973 63.986 62.100 -0.146 0.000 1.130 30 T CB -0.465 68.395 68.868 -0.014 0.000 0.864 30 T HN 0.977 nan 8.240 nan 0.000 0.481 31 W N 0.075 121.369 121.300 -0.010 0.000 2.770 31 W HA 0.382 5.043 4.660 0.001 0.000 0.256 31 W C 0.676 177.191 176.519 -0.006 0.000 1.291 31 W CA -1.190 56.151 57.345 -0.007 0.000 1.396 31 W CB -1.167 28.287 29.460 -0.009 0.000 1.114 31 W HN 0.165 nan 8.180 nan 0.000 0.637 32 C N 3.852 122.842 119.300 -0.517 0.000 2.627 32 C HA 0.390 4.852 4.460 0.003 0.000 0.404 32 C C 2.313 177.222 174.990 -0.134 0.000 1.340 32 C CA 0.898 59.684 59.018 -0.386 0.000 1.758 32 C CB -0.077 27.221 27.740 -0.736 0.000 2.501 32 C HN 0.527 nan 8.230 nan 0.000 0.588 33 G N 6.778 115.574 108.800 -0.006 0.000 2.511 33 G HA2 -0.125 3.836 3.960 0.003 0.000 0.216 33 G HA3 -0.125 3.836 3.960 0.003 0.000 0.216 33 G C -0.575 174.317 174.900 -0.012 0.000 1.218 33 G CA 1.038 46.144 45.100 0.009 0.000 0.788 33 G HN 0.616 nan 8.290 nan 0.000 0.560 34 P HA -0.134 nan 4.420 nan 0.000 0.218 34 P C 1.943 179.241 177.300 -0.003 0.000 1.152 34 P CA 1.398 64.504 63.100 0.009 0.000 0.857 34 P CB -0.222 31.488 31.700 0.017 0.000 0.787 35 C N -0.657 118.599 119.300 -0.073 0.000 2.413 35 C HA -0.128 4.333 4.460 0.003 0.000 0.277 35 C C 2.475 177.438 174.990 -0.045 0.000 1.265 35 C CA 0.892 59.850 59.018 -0.099 0.000 1.752 35 C CB -1.380 26.229 27.740 -0.218 0.000 1.998 35 C HN 0.318 nan 8.230 nan 0.000 0.489 36 K N -0.024 120.351 120.400 -0.042 0.000 2.103 36 K HA -0.061 4.261 4.320 0.003 0.000 0.204 36 K C 2.015 178.627 176.600 0.019 0.000 1.052 36 K CA 1.152 57.429 56.287 -0.016 0.000 0.945 36 K CB -0.264 32.225 32.500 -0.018 0.000 0.722 36 K HN 0.386 nan 8.250 nan 0.000 0.443 37 M N 0.886 120.503 119.600 0.029 0.000 2.108 37 M HA -0.127 4.355 4.480 0.003 0.000 0.261 37 M C 1.959 178.311 176.300 0.087 0.000 1.066 37 M CA 1.494 56.823 55.300 0.048 0.000 1.107 37 M CB 0.040 32.664 32.600 0.040 0.000 1.356 37 M HN 0.103 nan 8.290 nan 0.000 0.406 38 I N -0.633 120.010 120.570 0.123 0.000 3.684 38 I HA -0.149 4.023 4.170 0.003 0.000 0.304 38 I C 1.867 178.162 176.117 0.296 0.000 1.278 38 I CA 0.403 61.836 61.300 0.221 0.000 1.272 38 I CB -0.159 38.009 38.000 0.279 0.000 1.029 38 I HN 0.275 nan 8.210 nan 0.000 0.458 39 K N 1.657 122.171 120.400 0.191 0.000 2.026 39 K HA -0.133 4.189 4.320 0.003 0.000 0.208 39 K C -0.731 176.008 176.600 0.232 0.000 1.048 39 K CA 1.654 58.066 56.287 0.208 0.000 0.929 39 K CB -0.715 31.816 32.500 0.052 0.000 0.713 39 K HN 0.221 nan 8.250 nan 0.000 0.439 40 P HA -0.163 nan 4.420 nan 0.000 0.215 40 P C 1.028 178.454 177.300 0.210 0.000 1.153 40 P CA 1.048 64.208 63.100 0.101 0.000 0.853 40 P CB -0.058 31.688 31.700 0.077 0.000 0.788 41 F N -0.776 119.252 119.950 0.130 0.000 2.146 41 F HA -0.138 4.391 4.527 0.004 0.000 0.298 41 F C 2.106 177.995 175.800 0.149 0.000 1.096 41 F CA 1.098 59.170 58.000 0.121 0.000 1.275 41 F CB -0.843 38.231 39.000 0.124 0.000 1.008 41 F HN -0.216 nan 8.300 nan 0.000 0.480 42 F N 0.367 120.418 119.950 0.168 0.000 2.171 42 F HA -0.180 4.348 4.527 0.003 0.000 0.300 42 F C 2.333 178.064 175.800 -0.114 0.000 1.090 42 F CA 2.028 60.063 58.000 0.059 0.000 1.293 42 F CB -0.707 38.450 39.000 0.262 0.000 1.013 42 F HN 0.003 nan 8.300 nan 0.000 0.486 43 H N -0.872 118.140 119.070 -0.097 0.000 2.363 43 H HA -0.064 4.494 4.556 0.003 0.000 0.301 43 H C 2.675 177.791 175.328 -0.353 0.000 1.074 43 H CA 1.558 57.472 56.048 -0.224 0.000 1.354 43 H CB -0.774 28.960 29.762 -0.046 0.000 1.397 43 H HN 0.317 nan 8.280 nan 0.000 0.516 44 S N 0.238 115.837 115.700 -0.167 0.000 2.383 44 S HA -0.150 4.322 4.470 0.003 0.000 0.229 44 S C 2.108 176.458 174.600 -0.416 0.000 1.030 44 S CA 1.098 59.151 58.200 -0.245 0.000 1.002 44 S CB -0.462 62.619 63.200 -0.198 0.000 0.829 44 S HN 0.171 nan 8.310 nan 0.000 0.467 45 L N 2.653 123.498 121.223 -0.629 0.000 2.093 45 L HA 0.012 4.354 4.340 0.003 0.000 0.208 45 L C 2.966 179.295 176.870 -0.902 0.000 1.085 45 L CA 1.988 56.436 54.840 -0.653 0.000 0.755 45 L CB -1.341 40.288 42.059 -0.717 0.000 0.904 45 L HN 0.693 nan 8.230 nan 0.000 0.435 46 S N -1.901 112.957 115.700 -1.404 0.000 2.447 46 S HA -0.169 4.302 4.470 0.003 0.000 0.233 46 S C 1.788 176.118 174.600 -0.450 0.000 1.006 46 S CA 1.109 58.517 58.200 -1.320 0.000 0.957 46 S CB -0.364 62.224 63.200 -1.020 0.000 0.773 46 S HN 0.532 nan 8.310 nan 0.000 0.507 47 E N 0.965 120.949 120.200 -0.361 0.000 2.318 47 E HA 0.084 4.436 4.350 0.003 0.000 0.193 47 E C 1.998 178.491 176.600 -0.179 0.000 0.998 47 E CA 0.467 56.746 56.400 -0.200 0.000 0.859 47 E CB 0.049 29.650 29.700 -0.165 0.000 0.812 47 E HN 0.671 nan 8.360 nan 0.000 0.492 48 K N -0.085 120.176 120.400 -0.232 0.000 2.098 48 K HA -0.026 4.296 4.320 0.003 0.000 0.203 48 K C -0.244 176.145 176.600 -0.352 0.000 1.051 48 K CA 0.687 56.787 56.287 -0.311 0.000 0.957 48 K CB 0.257 32.511 32.500 -0.410 0.000 0.738 48 K HN -0.006 nan 8.250 nan 0.000 0.447 49 Y N 1.359 121.633 120.300 -0.043 0.000 2.593 49 Y HA 0.161 4.712 4.550 0.002 0.000 0.331 49 Y C 0.706 176.678 175.900 0.120 0.000 0.986 49 Y CA -0.745 57.399 58.100 0.074 0.000 1.262 49 Y CB 1.605 40.179 38.460 0.189 0.000 1.098 49 Y HN 0.101 nan 8.280 nan 0.000 0.506 50 S N -0.533 115.257 115.700 0.151 0.000 2.527 50 S HA -0.116 4.355 4.470 0.003 0.000 0.222 50 S C 0.893 175.560 174.600 0.112 0.000 0.985 50 S CA 0.483 58.750 58.200 0.112 0.000 0.921 50 S CB -0.557 62.667 63.200 0.040 0.000 0.772 50 S HN 0.840 nan 8.310 nan 0.000 0.529 51 N N 0.629 119.406 118.700 0.130 0.000 2.383 51 N HA 0.205 4.946 4.740 0.003 0.000 0.192 51 N C -0.437 175.107 175.510 0.057 0.000 1.141 51 N CA -0.178 52.922 53.050 0.083 0.000 0.851 51 N CB 0.326 38.863 38.487 0.083 0.000 0.976 51 N HN 0.163 nan 8.380 nan 0.000 0.465 52 V N 1.549 121.509 119.914 0.075 0.000 2.656 52 V HA 0.326 4.448 4.120 0.003 0.000 0.307 52 V C -0.409 175.572 176.094 -0.188 0.000 1.051 52 V CA -0.966 61.269 62.300 -0.107 0.000 0.893 52 V CB 2.161 33.846 31.823 -0.229 0.000 0.999 52 V HN 0.145 nan 8.190 nan 0.000 0.426 53 I N 4.273 124.674 120.570 -0.282 0.000 2.342 53 I HA 0.389 4.560 4.170 0.003 0.000 0.291 53 I C -0.656 175.215 176.117 -0.410 0.000 1.010 53 I CA 0.112 61.292 61.300 -0.199 0.000 1.308 53 I CB 0.652 38.577 38.000 -0.125 0.000 1.400 53 I HN 0.418 nan 8.210 nan 0.000 0.488 54 F N 6.640 126.543 119.950 -0.079 0.000 2.411 54 F HA 0.453 4.982 4.527 0.003 0.000 0.352 54 F C -0.060 175.764 175.800 0.040 0.000 1.123 54 F CA -0.723 57.234 58.000 -0.072 0.000 1.044 54 F CB 1.327 40.111 39.000 -0.360 0.000 1.135 54 F HN 0.170 nan 8.300 nan 0.000 0.461 55 L N 3.278 124.651 121.223 0.251 0.000 2.334 55 L HA 0.479 4.820 4.340 0.003 0.000 0.276 55 L C -0.324 176.624 176.870 0.129 0.000 1.014 55 L CA -0.857 54.069 54.840 0.142 0.000 0.815 55 L CB 1.729 43.806 42.059 0.030 0.000 1.268 55 L HN 0.497 nan 8.230 nan 0.000 0.428 56 E N 2.003 122.228 120.200 0.042 0.000 2.191 56 E HA 0.530 4.881 4.350 0.003 0.000 0.263 56 E C -1.645 174.875 176.600 -0.134 0.000 0.881 56 E CA -0.412 55.946 56.400 -0.071 0.000 0.757 56 E CB 2.358 32.075 29.700 0.029 0.000 1.147 56 E HN 0.265 nan 8.360 nan 0.000 0.414 57 V N 4.076 123.829 119.914 -0.268 0.000 2.409 57 V HA 0.122 4.243 4.120 0.003 0.000 0.290 57 V C -0.178 175.830 176.094 -0.144 0.000 1.017 57 V CA -0.925 61.234 62.300 -0.233 0.000 0.841 57 V CB 1.719 33.279 31.823 -0.438 0.000 1.003 57 V HN 0.574 nan 8.190 nan 0.000 0.426 58 D N 3.623 123.975 120.400 -0.080 0.000 2.317 58 D HA 0.119 4.761 4.640 0.003 0.000 0.252 58 D C 1.256 177.547 176.300 -0.016 0.000 1.174 58 D CA -0.129 53.835 54.000 -0.059 0.000 0.866 58 D CB 2.219 42.993 40.800 -0.043 0.000 1.127 58 D HN 0.434 nan 8.370 nan 0.000 0.467 59 V N 1.967 121.880 119.914 -0.001 0.000 2.568 59 V HA -0.189 3.932 4.120 0.003 0.000 0.253 59 V C 1.345 177.461 176.094 0.037 0.000 1.072 59 V CA 1.441 63.760 62.300 0.032 0.000 1.084 59 V CB -0.280 31.559 31.823 0.026 0.000 0.676 59 V HN 0.423 nan 8.190 nan 0.000 0.469 60 D N 0.762 121.190 120.400 0.047 0.000 2.097 60 D HA -0.154 4.488 4.640 0.003 0.000 0.197 60 D C 1.885 178.205 176.300 0.033 0.000 0.984 60 D CA 1.873 55.911 54.000 0.064 0.000 0.826 60 D CB -0.287 40.565 40.800 0.088 0.000 0.973 60 D HN 0.486 nan 8.370 nan 0.000 0.460 61 D N 0.207 120.618 120.400 0.018 0.000 2.097 61 D HA -0.077 4.565 4.640 0.003 0.000 0.195 61 D C 0.693 176.994 176.300 0.001 0.000 0.989 61 D CA 0.712 54.717 54.000 0.008 0.000 0.827 61 D CB -0.138 40.663 40.800 0.001 0.000 0.966 61 D HN 0.169 nan 8.370 nan 0.000 0.456 62 C N 2.095 121.392 119.300 -0.005 0.000 2.503 62 C HA 0.259 4.720 4.460 0.003 0.000 0.356 62 C C 1.634 176.614 174.990 -0.017 0.000 1.168 62 C CA -0.814 58.193 59.018 -0.018 0.000 1.655 62 C CB -0.628 27.086 27.740 -0.042 0.000 1.660 62 C HN 0.228 nan 8.230 nan 0.000 0.484 63 Q N 1.289 121.083 119.800 -0.010 0.000 2.170 63 Q HA -0.182 4.160 4.340 0.003 0.000 0.203 63 Q C 1.639 177.620 176.000 -0.032 0.000 0.976 63 Q CA 1.749 57.544 55.803 -0.014 0.000 0.858 63 Q CB 0.103 28.838 28.738 -0.005 0.000 0.907 63 Q HN 0.811 nan 8.270 nan 0.000 0.433 64 D N 0.342 120.723 120.400 -0.032 0.000 2.144 64 D HA -0.113 4.528 4.640 0.003 0.000 0.200 64 D C 1.895 178.157 176.300 -0.063 0.000 0.978 64 D CA 0.862 54.839 54.000 -0.038 0.000 0.833 64 D CB -0.559 40.227 40.800 -0.024 0.000 0.961 64 D HN 0.096 nan 8.370 nan 0.000 0.470 65 V N 1.263 121.122 119.914 -0.091 0.000 2.453 65 V HA -0.090 4.031 4.120 0.003 0.000 0.247 65 V C 2.811 178.817 176.094 -0.146 0.000 1.048 65 V CA 1.452 63.648 62.300 -0.173 0.000 1.049 65 V CB -0.899 30.740 31.823 -0.307 0.000 0.672 65 V HN 0.341 nan 8.190 nan 0.000 0.457 66 A N 0.209 122.968 122.820 -0.100 0.000 1.865 66 A HA -0.233 4.089 4.320 0.003 0.000 0.217 66 A C 2.510 179.966 177.584 -0.213 0.000 1.191 66 A CA 2.510 54.436 52.037 -0.185 0.000 0.623 66 A CB -0.867 18.078 19.000 -0.093 0.000 0.826 66 A HN 0.504 nan 8.150 nan 0.000 0.444 67 S N -0.172 115.455 115.700 -0.122 0.000 2.356 67 S HA -0.177 4.294 4.470 0.003 0.000 0.223 67 S C 1.815 176.361 174.600 -0.089 0.000 1.032 67 S CA 1.556 59.700 58.200 -0.094 0.000 1.005 67 S CB -0.412 62.755 63.200 -0.056 0.000 0.867 67 S HN 0.694 nan 8.310 nan 0.000 0.449 68 E N -0.131 120.024 120.200 -0.075 0.000 2.204 68 E HA -0.098 4.254 4.350 0.003 0.000 0.195 68 E C 1.421 178.001 176.600 -0.033 0.000 0.990 68 E CA 0.875 57.252 56.400 -0.038 0.000 0.821 68 E CB -0.187 29.505 29.700 -0.013 0.000 0.750 68 E HN 0.450 nan 8.360 nan 0.000 0.477 69 C N 0.944 120.181 119.300 -0.105 0.000 2.697 69 C HA 0.091 4.552 4.460 0.003 0.000 0.267 69 C C 0.226 175.109 174.990 -0.178 0.000 1.278 69 C CA -0.316 58.640 59.018 -0.103 0.000 1.708 69 C CB -1.042 26.579 27.740 -0.198 0.000 1.860 69 C HN 0.404 nan 8.230 nan 0.000 0.589 70 E N -0.210 119.894 120.200 -0.160 0.000 2.360 70 E HA -0.178 4.173 4.350 0.003 0.000 0.238 70 E C -0.181 176.303 176.600 -0.195 0.000 1.186 70 E CA 0.072 56.389 56.400 -0.138 0.000 0.719 70 E CB -1.493 28.163 29.700 -0.074 0.000 1.236 70 E HN 0.472 nan 8.360 nan 0.000 0.386 71 V N 1.107 120.832 119.914 -0.314 0.000 2.614 71 V HA 0.044 4.166 4.120 0.003 0.000 0.291 71 V C 1.525 177.505 176.094 -0.189 0.000 1.049 71 V CA 1.258 63.348 62.300 -0.351 0.000 1.038 71 V CB 1.377 32.842 31.823 -0.597 0.000 0.980 71 V HN 0.418 nan 8.190 nan 0.000 0.481 72 K N 1.644 121.965 120.400 -0.132 0.000 2.574 72 K HA 0.284 4.606 4.320 0.003 0.000 0.215 72 K C 0.098 176.682 176.600 -0.028 0.000 1.485 72 K CA -0.170 56.079 56.287 -0.062 0.000 1.006 72 K CB 0.501 32.976 32.500 -0.041 0.000 1.254 72 K HN 0.528 nan 8.250 nan 0.000 0.580 73 C N 1.270 120.541 119.300 -0.049 0.000 2.595 73 C HA 0.686 5.148 4.460 0.003 0.000 0.338 73 C C -0.855 174.087 174.990 -0.080 0.000 1.219 73 C CA -0.673 58.330 59.018 -0.025 0.000 1.811 73 C CB 1.314 29.051 27.740 -0.005 0.000 2.313 73 C HN 0.460 nan 8.230 nan 0.000 0.499 74 M N 3.634 123.185 119.600 -0.082 0.000 2.263 74 M HA 0.471 4.953 4.480 0.003 0.000 0.295 74 M C -2.449 173.761 176.300 -0.151 0.000 1.028 74 M CA -1.240 53.952 55.300 -0.179 0.000 0.921 74 M CB 2.254 34.682 32.600 -0.287 0.000 1.601 74 M HN 0.472 nan 8.290 nan 0.000 0.440 75 P HA 0.413 nan 4.420 nan 0.000 0.282 75 P C -1.173 175.833 177.300 -0.489 0.000 1.259 75 P CA -0.431 62.434 63.100 -0.392 0.000 0.826 75 P CB 1.171 32.577 31.700 -0.491 0.000 1.064 76 T N 1.754 115.969 114.554 -0.564 0.000 2.824 76 T HA 0.548 4.899 4.350 0.003 0.000 0.282 76 T C -0.848 173.459 174.700 -0.655 0.000 0.993 76 T CA -0.036 61.787 62.100 -0.463 0.000 0.967 76 T CB 0.126 68.865 68.868 -0.216 0.000 0.960 76 T HN 0.101 nan 8.240 nan 0.000 0.441 77 F N 2.566 122.321 119.950 -0.325 0.000 2.426 77 F HA 0.466 4.994 4.527 0.002 0.000 0.348 77 F C 0.739 176.367 175.800 -0.287 0.000 1.124 77 F CA -0.871 56.897 58.000 -0.387 0.000 1.008 77 F CB 1.452 40.083 39.000 -0.615 0.000 1.139 77 F HN 0.287 nan 8.300 nan 0.000 0.452 78 Q N 3.102 122.861 119.800 -0.068 0.000 2.312 78 Q HA 0.530 4.872 4.340 0.003 0.000 0.263 78 Q C -1.494 174.316 176.000 -0.317 0.000 0.995 78 Q CA -0.836 54.946 55.803 -0.034 0.000 0.853 78 Q CB 2.514 31.408 28.738 0.260 0.000 1.300 78 Q HN 0.476 nan 8.270 nan 0.000 0.448 79 F N 1.877 121.753 119.950 -0.124 0.000 2.436 79 F HA 0.505 5.033 4.527 0.002 0.000 0.340 79 F C -0.512 175.090 175.800 -0.330 0.000 1.113 79 F CA -0.530 57.415 58.000 -0.092 0.000 1.022 79 F CB 0.855 39.834 39.000 -0.035 0.000 1.128 79 F HN 0.384 nan 8.300 nan 0.000 0.466 80 F N 1.811 121.835 119.950 0.123 0.000 2.532 80 F HA 0.591 5.119 4.527 0.003 0.000 0.321 80 F C -0.310 175.507 175.800 0.028 0.000 1.089 80 F CA -1.018 57.017 58.000 0.059 0.000 0.926 80 F CB 2.294 41.285 39.000 -0.014 0.000 1.168 80 F HN 0.227 nan 8.300 nan 0.000 0.459 81 K N 2.340 122.859 120.400 0.198 0.000 2.613 81 K HA 0.355 4.677 4.320 0.003 0.000 0.248 81 K C -0.989 175.666 176.600 0.092 0.000 0.959 81 K CA -0.728 55.622 56.287 0.106 0.000 0.855 81 K CB 0.960 33.500 32.500 0.065 0.000 1.143 81 K HN 0.564 nan 8.250 nan 0.000 0.437 82 K N 2.382 122.818 120.400 0.059 0.000 3.244 82 K HA -0.252 4.070 4.320 0.003 0.000 0.270 82 K C 0.567 177.200 176.600 0.055 0.000 1.016 82 K CA 0.680 56.990 56.287 0.037 0.000 0.754 82 K CB -1.523 30.995 32.500 0.030 0.000 1.326 82 K HN 1.166 nan 8.250 nan 0.000 0.465 83 G N -0.209 108.626 108.800 0.058 0.000 2.228 83 G HA2 -0.410 3.552 3.960 0.003 0.000 0.270 83 G HA3 -0.410 3.552 3.960 0.003 0.000 0.270 83 G C 0.006 175.029 174.900 0.206 0.000 0.976 83 G CA 0.919 46.058 45.100 0.065 0.000 0.636 83 G HN 0.513 nan 8.290 nan 0.000 0.542 84 Q N 0.270 120.202 119.800 0.220 0.000 2.256 84 Q HA 0.495 4.837 4.340 0.003 0.000 0.257 84 Q C 0.055 176.165 176.000 0.184 0.000 0.936 84 Q CA -0.749 55.177 55.803 0.205 0.000 0.903 84 Q CB 0.837 29.637 28.738 0.102 0.000 1.263 84 Q HN 0.319 nan 8.270 nan 0.000 0.440 85 K N 2.468 122.894 120.400 0.044 0.000 2.379 85 K HA 0.110 4.432 4.320 0.003 0.000 0.284 85 K C 0.390 176.903 176.600 -0.146 0.000 1.044 85 K CA -0.011 56.056 56.287 -0.367 0.000 0.974 85 K CB 0.549 32.799 32.500 -0.417 0.000 0.962 85 K HN 0.538 nan 8.250 nan 0.000 0.474 86 V N 0.552 120.393 119.914 -0.120 0.000 3.477 86 V HA 0.487 4.609 4.120 0.003 0.000 0.297 86 V C 0.335 176.423 176.094 -0.009 0.000 1.433 86 V CA 0.275 62.557 62.300 -0.031 0.000 1.052 86 V CB 0.277 32.098 31.823 -0.003 0.000 0.895 86 V HN 0.746 nan 8.190 nan 0.000 0.438 87 G N -0.175 108.650 108.800 0.043 0.000 2.547 87 G HA2 0.616 4.577 3.960 0.003 0.000 0.291 87 G HA3 0.616 4.577 3.960 0.003 0.000 0.291 87 G C -1.820 173.273 174.900 0.321 0.000 1.471 87 G CA -0.068 45.106 45.100 0.123 0.000 0.798 87 G HN 0.439 nan 8.290 nan 0.000 0.504 88 E N -0.866 119.551 120.200 0.362 0.000 2.552 88 E HA 0.519 4.871 4.350 0.003 0.000 0.297 88 E C -1.919 174.933 176.600 0.420 0.000 1.038 88 E CA -0.875 55.741 56.400 0.360 0.000 0.856 88 E CB 1.707 31.498 29.700 0.152 0.000 1.222 88 E HN 1.234 nan 8.360 nan 0.000 0.422 89 F N 0.804 120.929 119.950 0.291 0.000 2.741 89 F HA 0.760 5.288 4.527 0.002 0.000 0.311 89 F C -1.507 174.436 175.800 0.240 0.000 1.149 89 F CA -0.462 57.674 58.000 0.228 0.000 0.930 89 F CB 1.164 40.301 39.000 0.228 0.000 1.312 89 F HN 0.356 nan 8.300 nan 0.000 0.450 90 S N 0.541 116.441 115.700 0.333 0.000 2.634 90 S HA 0.996 5.468 4.470 0.003 0.000 0.296 90 S C -0.321 174.482 174.600 0.339 0.000 1.104 90 S CA -0.551 57.733 58.200 0.140 0.000 0.920 90 S CB 1.214 64.444 63.200 0.049 0.000 1.111 90 S HN 2.611 nan 8.310 nan 0.000 0.493 91 G N -0.422 108.511 108.800 0.222 0.000 2.674 91 G HA2 0.461 4.423 3.960 0.003 0.000 0.686 91 G HA3 0.461 4.423 3.960 0.003 0.000 0.686 91 G C -0.164 174.975 174.900 0.398 0.000 1.195 91 G CA -0.524 44.736 45.100 0.267 0.000 0.776 91 G HN 1.789 nan 8.290 nan 0.000 0.654 92 A N 1.250 124.237 122.820 0.279 0.000 3.118 92 A HA 0.522 4.844 4.320 0.003 0.000 0.256 92 A C 0.667 178.393 177.584 0.237 0.000 1.667 92 A CA -0.002 52.219 52.037 0.307 0.000 1.338 92 A CB -0.324 18.785 19.000 0.181 0.000 1.127 92 A HN 0.897 nan 8.150 nan 0.000 0.634 93 N N 1.075 119.966 118.700 0.319 0.000 2.462 93 N HA 0.166 4.907 4.740 0.003 0.000 0.242 93 N C 0.775 176.335 175.510 0.083 0.000 1.010 93 N CA -0.078 53.058 53.050 0.143 0.000 0.939 93 N CB 0.812 39.351 38.487 0.087 0.000 1.127 93 N HN 0.462 nan 8.380 nan 0.000 0.509 94 K N 2.272 122.615 120.400 -0.096 0.000 2.002 94 K HA -0.132 4.190 4.320 0.003 0.000 0.209 94 K C 1.315 177.869 176.600 -0.077 0.000 1.048 94 K CA 1.167 57.263 56.287 -0.319 0.000 0.930 94 K CB 0.123 32.105 32.500 -0.863 0.000 0.714 94 K HN 0.600 nan 8.250 nan 0.000 0.438 95 E N 1.149 121.300 120.200 -0.081 0.000 2.038 95 E HA -0.255 4.096 4.350 0.003 0.000 0.195 95 E C 2.089 178.683 176.600 -0.010 0.000 1.000 95 E CA 1.436 57.829 56.400 -0.012 0.000 0.803 95 E CB 0.073 29.748 29.700 -0.040 0.000 0.750 95 E HN 0.143 nan 8.360 nan 0.000 0.448 96 K N 0.606 120.951 120.400 -0.091 0.000 2.147 96 K HA -0.144 4.178 4.320 0.003 0.000 0.205 96 K C 2.296 178.814 176.600 -0.138 0.000 1.049 96 K CA 0.670 56.818 56.287 -0.231 0.000 0.936 96 K CB -0.094 32.102 32.500 -0.507 0.000 0.722 96 K HN 0.175 nan 8.250 nan 0.000 0.446 97 L N 1.009 122.297 121.223 0.108 0.000 1.976 97 L HA -0.217 4.125 4.340 0.003 0.000 0.209 97 L C 2.465 179.481 176.870 0.243 0.000 1.071 97 L CA 1.921 56.962 54.840 0.335 0.000 0.746 97 L CB -0.386 41.847 42.059 0.289 0.000 0.890 97 L HN 0.356 nan 8.230 nan 0.000 0.432 98 E N -0.424 119.921 120.200 0.242 0.000 2.110 98 E HA -0.240 4.112 4.350 0.003 0.000 0.193 98 E C 2.036 178.670 176.600 0.057 0.000 0.988 98 E CA 1.227 57.727 56.400 0.166 0.000 0.804 98 E CB -0.036 29.833 29.700 0.281 0.000 0.745 98 E HN 0.575 nan 8.360 nan 0.000 0.458 99 A N 0.019 122.860 122.820 0.035 0.000 1.940 99 A HA -0.186 4.136 4.320 0.003 0.000 0.219 99 A C 2.357 179.887 177.584 -0.091 0.000 1.176 99 A CA 2.057 54.078 52.037 -0.027 0.000 0.631 99 A CB -0.880 18.087 19.000 -0.054 0.000 0.814 99 A HN 0.345 nan 8.150 nan 0.000 0.446 100 T N -0.030 114.446 114.554 -0.130 0.000 2.904 100 T HA 0.007 4.359 4.350 0.003 0.000 0.267 100 T C 1.773 176.279 174.700 -0.324 0.000 1.059 100 T CA 1.219 63.148 62.100 -0.285 0.000 1.137 100 T CB -0.316 68.301 68.868 -0.418 0.000 0.879 100 T HN 0.410 nan 8.240 nan 0.000 0.467 101 I N 1.686 122.155 120.570 -0.169 0.000 2.226 101 I HA -0.167 4.005 4.170 0.003 0.000 0.245 101 I C 2.377 178.384 176.117 -0.183 0.000 1.100 101 I CA 0.959 62.168 61.300 -0.152 0.000 1.374 101 I CB -0.267 37.612 38.000 -0.201 0.000 1.057 101 I HN 0.201 nan 8.210 nan 0.000 0.413 102 N N 0.266 118.882 118.700 -0.141 0.000 2.453 102 N HA -0.177 4.565 4.740 0.003 0.000 0.183 102 N C 1.730 177.202 175.510 -0.062 0.000 1.041 102 N CA 0.837 53.848 53.050 -0.066 0.000 0.900 102 N CB -0.051 38.438 38.487 0.004 0.000 0.961 102 N HN 0.405 nan 8.380 nan 0.000 0.443 103 E N 0.766 120.904 120.200 -0.103 0.000 2.140 103 E HA 0.047 4.399 4.350 0.003 0.000 0.191 103 E C 1.693 178.235 176.600 -0.097 0.000 0.973 103 E CA 0.320 56.662 56.400 -0.097 0.000 0.829 103 E CB 0.294 29.919 29.700 -0.125 0.000 0.781 103 E HN 0.318 nan 8.360 nan 0.000 0.466 104 L N 0.271 121.416 121.223 -0.129 0.000 2.554 104 L HA 0.138 4.480 4.340 0.003 0.000 0.225 104 L C 1.471 178.310 176.870 -0.052 0.000 1.104 104 L CA -0.216 54.566 54.840 -0.096 0.000 0.866 104 L CB 0.526 42.505 42.059 -0.133 0.000 1.047 104 L HN -0.120 nan 8.230 nan 0.000 0.468 105 V N 0.000 119.881 119.914 -0.055 0.000 2.409 105 V HA 0.000 4.122 4.120 0.003 0.000 0.244 105 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 105 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556