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 2obk_1_G DATA FIRST_RESID 4 DATA SEQUENCE RKPEVIITYC TQCQWLLRAA WLAQELLSTF SDDLGKVSLE PATGGAFRIT DATA SEQUENCE CDGVQIWERK ADGGFPEAKV LKQRVRDQID PERD 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.295 176.300 -0.008 0.000 0.893 4 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 4 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 5 K N 1.699 122.091 120.400 -0.012 0.000 7.156 5 K HA -0.093 4.228 4.320 0.002 0.000 0.723 5 K C -2.767 173.825 176.600 -0.014 0.000 2.501 5 K CA 0.494 56.773 56.287 -0.014 0.000 1.807 5 K CB -0.448 32.049 32.500 -0.005 0.000 1.947 5 K HN 0.198 nan 8.250 nan 0.000 0.300 6 P HA -0.076 nan 4.420 nan 0.000 0.266 6 P C -0.763 176.532 177.300 -0.009 0.000 1.186 6 P CA 0.535 63.620 63.100 -0.026 0.000 0.767 6 P CB 0.488 32.157 31.700 -0.053 0.000 0.820 7 E N 0.919 121.116 120.200 -0.004 0.000 2.191 7 E HA 0.357 4.708 4.350 0.002 0.000 0.263 7 E C -1.046 175.559 176.600 0.008 0.000 0.881 7 E CA -0.845 55.558 56.400 0.006 0.000 0.757 7 E CB 1.662 31.365 29.700 0.006 0.000 1.147 7 E HN 0.090 nan 8.360 nan 0.000 0.414 8 V N 4.338 124.262 119.914 0.016 0.000 2.427 8 V HA 0.347 4.468 4.120 0.002 0.000 0.286 8 V C -0.333 175.768 176.094 0.012 0.000 1.034 8 V CA -0.652 61.657 62.300 0.016 0.000 0.893 8 V CB 1.084 32.924 31.823 0.030 0.000 0.982 8 V HN 0.548 nan 8.190 nan 0.000 0.452 9 I N 5.626 126.200 120.570 0.005 0.000 2.389 9 I HA 0.462 4.633 4.170 0.002 0.000 0.288 9 I C -0.181 175.928 176.117 -0.014 0.000 0.999 9 I CA -0.220 61.083 61.300 0.006 0.000 1.129 9 I CB 1.707 39.712 38.000 0.008 0.000 1.288 9 I HN 0.425 nan 8.210 nan 0.000 0.444 10 I N 5.964 126.531 120.570 -0.005 0.000 2.306 10 I HA 0.259 4.430 4.170 0.002 0.000 0.288 10 I C -0.152 175.981 176.117 0.025 0.000 1.036 10 I CA -0.252 61.015 61.300 -0.054 0.000 1.221 10 I CB 0.831 38.815 38.000 -0.026 0.000 1.385 10 I HN 0.453 nan 8.210 nan 0.000 0.472 11 T N 6.299 120.822 114.554 -0.051 0.000 2.767 11 T HA 0.454 4.805 4.350 0.002 0.000 0.288 11 T C -0.590 174.189 174.700 0.131 0.000 0.963 11 T CA -0.213 61.899 62.100 0.020 0.000 1.019 11 T CB 0.452 69.319 68.868 -0.003 0.000 0.923 11 T HN 0.448 nan 8.240 nan 0.000 0.468 12 Y N -0.027 120.422 120.300 0.248 0.000 2.634 12 Y HA 0.734 5.285 4.550 0.002 0.000 0.340 12 Y C -0.301 175.861 175.900 0.438 0.000 1.058 12 Y CA -1.979 56.469 58.100 0.580 0.000 1.081 12 Y CB 0.547 39.402 38.460 0.658 0.000 1.295 12 Y HN 0.631 nan 8.280 nan 0.000 0.487 13 C N 3.454 123.113 119.300 0.599 0.000 2.265 13 C HA 0.400 4.861 4.460 0.002 0.000 0.332 13 C C 1.636 176.692 174.990 0.110 0.000 1.248 13 C CA 0.560 59.658 59.018 0.133 0.000 1.727 13 C CB -0.683 27.018 27.740 -0.064 0.000 2.348 13 C HN 1.111 nan 8.230 nan 0.000 0.519 14 T N 2.867 117.424 114.554 0.004 0.000 2.529 14 T HA -0.289 4.062 4.350 0.002 0.000 0.261 14 T C 1.715 176.425 174.700 0.015 0.000 1.110 14 T CA 2.091 64.265 62.100 0.122 0.000 1.192 14 T CB -0.633 68.256 68.868 0.035 0.000 0.864 14 T HN 0.895 nan 8.240 nan 0.000 0.407 15 Q N 0.962 120.724 119.800 -0.063 0.000 2.449 15 Q HA -0.090 4.251 4.340 0.002 0.000 0.214 15 Q C 2.203 178.082 176.000 -0.202 0.000 0.986 15 Q CA 1.496 57.239 55.803 -0.101 0.000 0.893 15 Q CB -1.493 27.193 28.738 -0.087 0.000 0.940 15 Q HN 0.720 nan 8.270 nan 0.000 0.477 16 C N 0.700 119.772 119.300 -0.380 0.000 2.618 16 C HA 0.103 4.564 4.460 0.002 0.000 0.264 16 C C 0.329 174.954 174.990 -0.608 0.000 1.334 16 C CA -0.365 58.221 59.018 -0.720 0.000 1.731 16 C CB -0.402 26.320 27.740 -1.698 0.000 1.852 16 C HN 0.501 nan 8.230 nan 0.000 0.566 17 Q N -0.944 118.690 119.800 -0.276 0.000 2.459 17 Q HA -0.177 4.164 4.340 0.002 0.000 0.314 17 Q C -0.423 175.620 176.000 0.072 0.000 1.432 17 Q CA 0.778 56.538 55.803 -0.072 0.000 0.823 17 Q CB -2.004 26.704 28.738 -0.049 0.000 1.124 17 Q HN 0.851 nan 8.270 nan 0.000 0.392 18 W N -0.191 121.128 121.300 0.031 0.000 2.991 18 W HA 0.255 4.917 4.660 0.003 0.000 0.391 18 W C 1.435 177.792 176.519 -0.269 0.000 1.054 18 W CA -0.776 56.518 57.345 -0.084 0.000 1.856 18 W CB -0.351 29.135 29.460 0.044 0.000 1.132 18 W HN 0.358 nan 8.180 nan 0.000 0.601 19 L N 0.876 121.973 121.223 -0.209 0.000 2.046 19 L HA -0.123 4.218 4.340 0.002 0.000 0.208 19 L C 2.040 178.763 176.870 -0.246 0.000 1.077 19 L CA 2.019 56.521 54.840 -0.563 0.000 0.747 19 L CB -0.815 41.072 42.059 -0.288 0.000 0.896 19 L HN -0.064 nan 8.230 nan 0.000 0.432 20 L N -0.982 120.176 121.223 -0.108 0.000 2.046 20 L HA -0.238 4.103 4.340 0.002 0.000 0.208 20 L C 2.799 179.654 176.870 -0.025 0.000 1.077 20 L CA 1.438 56.242 54.840 -0.059 0.000 0.747 20 L CB -0.372 41.650 42.059 -0.063 0.000 0.896 20 L HN 0.274 nan 8.230 nan 0.000 0.432 21 R N -0.465 119.993 120.500 -0.071 0.000 2.066 21 R HA -0.131 4.210 4.340 0.002 0.000 0.232 21 R C 2.374 178.756 176.300 0.136 0.000 1.131 21 R CA 1.354 57.414 56.100 -0.067 0.000 0.955 21 R CB -0.259 29.776 30.300 -0.443 0.000 0.851 21 R HN 0.356 nan 8.270 nan 0.000 0.432 22 A N 0.586 123.473 122.820 0.111 0.000 1.877 22 A HA -0.132 4.189 4.320 0.002 0.000 0.216 22 A C 2.320 179.943 177.584 0.066 0.000 1.186 22 A CA 1.772 53.908 52.037 0.164 0.000 0.620 22 A CB -0.915 18.104 19.000 0.031 0.000 0.822 22 A HN 0.483 nan 8.150 nan 0.000 0.443 23 A N -1.494 121.333 122.820 0.012 0.000 1.908 23 A HA -0.167 4.154 4.320 0.002 0.000 0.218 23 A C 1.973 179.597 177.584 0.068 0.000 1.181 23 A CA 1.732 53.781 52.037 0.021 0.000 0.627 23 A CB -0.914 18.088 19.000 0.004 0.000 0.818 23 A HN 0.912 nan 8.150 nan 0.000 0.445 24 W N 0.750 122.007 121.300 -0.071 0.000 2.353 24 W HA -0.166 4.495 4.660 0.001 0.000 0.319 24 W C 1.745 178.224 176.519 -0.067 0.000 1.207 24 W CA 1.965 59.266 57.345 -0.073 0.000 1.291 24 W CB -0.702 28.702 29.460 -0.093 0.000 1.159 24 W HN 0.235 nan 8.180 nan 0.000 0.478 25 L N 0.873 121.891 121.223 -0.341 0.000 2.042 25 L HA -0.204 4.138 4.340 0.002 0.000 0.210 25 L C 2.781 179.443 176.870 -0.346 0.000 1.076 25 L CA 1.602 56.101 54.840 -0.569 0.000 0.749 25 L CB -1.568 40.338 42.059 -0.256 0.000 0.893 25 L HN 0.145 nan 8.230 nan 0.000 0.432 26 A N -0.175 122.545 122.820 -0.167 0.000 1.851 26 A HA -0.290 4.031 4.320 0.002 0.000 0.216 26 A C 2.239 179.734 177.584 -0.148 0.000 1.195 26 A CA 1.916 53.887 52.037 -0.111 0.000 0.622 26 A CB -0.659 18.317 19.000 -0.041 0.000 0.831 26 A HN 0.497 nan 8.150 nan 0.000 0.444 27 Q N -0.930 118.783 119.800 -0.146 0.000 2.226 27 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 27 Q C 1.956 177.818 176.000 -0.230 0.000 0.975 27 Q CA 1.207 56.926 55.803 -0.140 0.000 0.866 27 Q CB -0.129 28.562 28.738 -0.077 0.000 0.915 27 Q HN 0.606 nan 8.270 nan 0.000 0.440 28 E N 0.667 120.638 120.200 -0.381 0.000 2.072 28 E HA -0.129 4.222 4.350 0.002 0.000 0.191 28 E C 2.075 178.425 176.600 -0.417 0.000 0.985 28 E CA 0.837 56.960 56.400 -0.462 0.000 0.801 28 E CB -0.053 29.194 29.700 -0.755 0.000 0.750 28 E HN 0.397 nan 8.360 nan 0.000 0.452 29 L N 0.238 121.245 121.223 -0.360 0.000 2.027 29 L HA -0.130 4.211 4.340 0.002 0.000 0.206 29 L C 2.596 179.278 176.870 -0.312 0.000 1.074 29 L CA 0.814 55.444 54.840 -0.348 0.000 0.745 29 L CB -0.481 41.515 42.059 -0.105 0.000 0.898 29 L HN 0.099 nan 8.230 nan 0.000 0.433 30 L N -0.890 120.231 121.223 -0.170 0.000 2.275 30 L HA -0.136 4.205 4.340 0.002 0.000 0.215 30 L C 2.427 179.217 176.870 -0.133 0.000 1.119 30 L CA 0.715 55.495 54.840 -0.100 0.000 0.790 30 L CB -0.304 41.719 42.059 -0.061 0.000 0.919 30 L HN 0.174 nan 8.230 nan 0.000 0.443 31 S N -1.717 113.865 115.700 -0.198 0.000 2.605 31 S HA 0.017 4.488 4.470 0.002 0.000 0.217 31 S C 1.307 175.770 174.600 -0.227 0.000 0.958 31 S CA 0.678 58.775 58.200 -0.172 0.000 0.919 31 S CB -0.081 63.025 63.200 -0.155 0.000 0.780 31 S HN 0.411 nan 8.310 nan 0.000 0.507 32 T N -0.091 114.237 114.554 -0.376 0.000 2.992 32 T HA 0.326 4.677 4.350 0.002 0.000 0.255 32 T C -0.148 174.320 174.700 -0.387 0.000 0.938 32 T CA -0.136 61.668 62.100 -0.493 0.000 0.895 32 T CB 0.075 68.434 68.868 -0.847 0.000 1.221 32 T HN 0.350 nan 8.240 nan 0.000 0.512 33 F N 2.222 122.147 119.950 -0.043 0.000 2.835 33 F HA 0.382 4.909 4.527 -0.000 0.000 0.342 33 F C 1.869 177.652 175.800 -0.028 0.000 1.202 33 F CA -1.488 56.492 58.000 -0.033 0.000 1.240 33 F CB -0.541 38.438 39.000 -0.035 0.000 1.005 33 F HN 0.050 nan 8.300 nan 0.000 0.507 34 S N -0.533 115.215 115.700 0.081 0.000 2.381 34 S HA -0.267 4.204 4.470 0.002 0.000 0.230 34 S C 1.323 175.956 174.600 0.054 0.000 1.052 34 S CA 2.172 60.399 58.200 0.044 0.000 1.068 34 S CB -0.238 62.968 63.200 0.011 0.000 0.918 34 S HN 0.371 nan 8.310 nan 0.000 0.448 35 D N 1.018 121.454 120.400 0.061 0.000 2.350 35 D HA 0.131 4.772 4.640 0.002 0.000 0.213 35 D C 0.877 177.202 176.300 0.042 0.000 1.031 35 D CA 0.433 54.459 54.000 0.043 0.000 0.861 35 D CB -0.045 40.774 40.800 0.032 0.000 0.926 35 D HN 0.537 nan 8.370 nan 0.000 0.520 36 D N -0.015 120.424 120.400 0.066 0.000 2.379 36 D HA 0.076 4.717 4.640 0.002 0.000 0.218 36 D C 0.969 177.278 176.300 0.015 0.000 1.006 36 D CA 0.067 54.082 54.000 0.025 0.000 0.893 36 D CB 1.423 42.219 40.800 -0.006 0.000 1.019 36 D HN 0.153 nan 8.370 nan 0.000 0.503 37 L N 0.827 122.088 121.223 0.064 0.000 2.350 37 L HA 0.317 4.658 4.340 0.002 0.000 0.275 37 L C 1.710 178.600 176.870 0.034 0.000 1.099 37 L CA -0.389 54.482 54.840 0.052 0.000 0.808 37 L CB 1.848 43.975 42.059 0.113 0.000 1.149 37 L HN -0.043 nan 8.230 nan 0.000 0.442 38 G N 2.340 111.152 108.800 0.020 0.000 2.439 38 G HA2 0.011 3.972 3.960 0.002 0.000 0.212 38 G HA3 0.011 3.972 3.960 0.002 0.000 0.212 38 G C 0.032 174.943 174.900 0.018 0.000 1.199 38 G CA 0.211 45.320 45.100 0.015 0.000 0.807 38 G HN 0.643 nan 8.290 nan 0.000 0.537 39 K N -0.262 120.150 120.400 0.019 0.000 2.635 39 K HA 0.465 4.786 4.320 0.002 0.000 0.266 39 K C -1.724 174.888 176.600 0.021 0.000 1.033 39 K CA -0.694 55.605 56.287 0.019 0.000 0.919 39 K CB 1.698 34.207 32.500 0.016 0.000 1.289 39 K HN -0.061 nan 8.250 nan 0.000 0.463 40 V N 2.244 122.171 119.914 0.023 0.000 2.530 40 V HA 0.274 4.395 4.120 0.002 0.000 0.282 40 V C -0.031 176.077 176.094 0.023 0.000 1.048 40 V CA -0.176 62.137 62.300 0.021 0.000 0.997 40 V CB 1.308 33.140 31.823 0.014 0.000 0.987 40 V HN 0.851 nan 8.190 nan 0.000 0.477 41 S N 5.107 120.824 115.700 0.029 0.000 2.568 41 S HA 0.719 5.190 4.470 0.002 0.000 0.302 41 S C -0.629 174.012 174.600 0.069 0.000 1.082 41 S CA -0.662 57.564 58.200 0.043 0.000 1.009 41 S CB 1.627 64.849 63.200 0.037 0.000 1.069 41 S HN 0.514 nan 8.310 nan 0.000 0.500 42 L N 2.126 123.412 121.223 0.105 0.000 2.298 42 L HA 0.476 4.818 4.340 0.002 0.000 0.284 42 L C 0.029 177.026 176.870 0.211 0.000 1.013 42 L CA -0.216 54.744 54.840 0.200 0.000 0.824 42 L CB 1.274 43.464 42.059 0.217 0.000 1.221 42 L HN 0.645 nan 8.230 nan 0.000 0.418 43 E N 6.517 126.820 120.200 0.172 0.000 2.073 43 E HA 0.318 4.669 4.350 0.002 0.000 0.269 43 E C -2.376 174.103 176.600 -0.201 0.000 0.917 43 E CA -1.961 54.456 56.400 0.027 0.000 0.757 43 E CB 1.529 31.230 29.700 0.003 0.000 1.111 43 E HN 0.240 nan 8.360 nan 0.000 0.410 44 P HA 0.118 nan 4.420 nan 0.000 0.271 44 P C -1.069 176.008 177.300 -0.371 0.000 1.216 44 P CA 0.095 62.836 63.100 -0.599 0.000 0.771 44 P CB 1.635 33.215 31.700 -0.200 0.000 0.864 45 A N 3.156 125.734 122.820 -0.403 0.000 2.701 45 A HA 0.912 5.233 4.320 0.002 0.000 0.290 45 A C -0.112 177.412 177.584 -0.099 0.000 1.267 45 A CA -0.171 51.769 52.037 -0.163 0.000 0.709 45 A CB 1.084 20.036 19.000 -0.080 0.000 1.352 45 A HN 0.590 nan 8.150 nan 0.000 0.519 46 T N -4.141 110.394 114.554 -0.032 0.000 2.669 46 T HA 0.601 4.953 4.350 0.002 0.000 0.283 46 T C 0.692 175.403 174.700 0.019 0.000 1.019 46 T CA 0.209 62.295 62.100 -0.022 0.000 1.039 46 T CB 0.589 69.443 68.868 -0.023 0.000 1.374 46 T HN 2.527 nan 8.240 nan 0.000 0.523 47 G N 0.206 109.008 108.800 0.004 0.000 2.247 47 G HA2 0.231 4.192 3.960 0.002 0.000 0.265 47 G HA3 0.231 4.192 3.960 0.002 0.000 0.265 47 G C 1.201 176.159 174.900 0.097 0.000 0.861 47 G CA 0.491 45.611 45.100 0.033 0.000 1.289 47 G HN 2.308 nan 8.290 nan 0.000 0.403 48 G N -0.457 108.393 108.800 0.084 0.000 2.473 48 G HA2 0.130 4.091 3.960 0.002 0.000 0.307 48 G HA3 0.130 4.091 3.960 0.002 0.000 0.307 48 G C 0.770 175.978 174.900 0.513 0.000 0.937 48 G CA 1.210 46.490 45.100 0.300 0.000 0.947 48 G HN 2.324 nan 8.290 nan 0.000 0.513 49 A N -0.442 122.634 122.820 0.427 0.000 2.320 49 A HA 0.736 5.057 4.320 0.002 0.000 0.287 49 A C -0.519 177.433 177.584 0.613 0.000 1.181 49 A CA -0.460 51.815 52.037 0.396 0.000 0.831 49 A CB 0.750 19.879 19.000 0.215 0.000 1.102 49 A HN 1.162 nan 8.150 nan 0.000 0.513 50 F N 2.876 123.027 119.950 0.334 0.000 3.050 50 F HA 0.427 4.955 4.527 0.001 0.000 0.382 50 F C -0.187 175.782 175.800 0.283 0.000 1.246 50 F CA -0.246 57.961 58.000 0.344 0.000 1.217 50 F CB 0.832 40.034 39.000 0.336 0.000 1.795 50 F HN 0.664 nan 8.300 nan 0.000 0.622 51 R N 5.062 125.537 120.500 -0.041 0.000 2.637 51 R HA 0.801 5.142 4.340 0.002 0.000 0.291 51 R C -1.513 174.716 176.300 -0.118 0.000 0.963 51 R CA -0.595 55.494 56.100 -0.018 0.000 0.901 51 R CB 1.435 31.755 30.300 0.034 0.000 1.160 51 R HN 0.576 nan 8.270 nan 0.000 0.457 52 I N 3.703 124.257 120.570 -0.027 0.000 2.439 52 I HA 0.291 4.462 4.170 0.002 0.000 0.285 52 I C -0.206 175.927 176.117 0.025 0.000 1.021 52 I CA -0.738 60.543 61.300 -0.033 0.000 1.091 52 I CB 2.086 40.069 38.000 -0.027 0.000 1.242 52 I HN 0.707 nan 8.210 nan 0.000 0.439 53 T N 1.498 116.057 114.554 0.008 0.000 2.942 53 T HA 0.501 4.853 4.350 0.002 0.000 0.289 53 T C -0.750 173.957 174.700 0.011 0.000 1.044 53 T CA -0.800 61.309 62.100 0.016 0.000 1.023 53 T CB 2.007 70.880 68.868 0.009 0.000 1.123 53 T HN 0.623 nan 8.240 nan 0.000 0.512 54 C N 2.846 122.151 119.300 0.009 0.000 2.321 54 C HA 0.525 4.987 4.460 0.002 0.000 0.323 54 C C 0.140 175.127 174.990 -0.005 0.000 1.191 54 C CA -0.143 58.875 59.018 -0.000 0.000 1.455 54 C CB -1.705 26.031 27.740 -0.006 0.000 2.083 54 C HN 1.021 nan 8.230 nan 0.000 0.442 55 D N 3.780 124.177 120.400 -0.005 0.000 2.983 55 D HA -0.179 4.462 4.640 0.002 0.000 0.225 55 D C 1.024 177.322 176.300 -0.003 0.000 1.174 55 D CA 2.129 56.126 54.000 -0.006 0.000 0.831 55 D CB -1.320 39.473 40.800 -0.011 0.000 1.104 55 D HN 1.681 nan 8.370 nan 0.000 0.421 56 G N -1.468 107.332 108.800 -0.000 0.000 2.140 56 G HA2 -0.198 3.763 3.960 0.002 0.000 0.211 56 G HA3 -0.198 3.763 3.960 0.002 0.000 0.211 56 G C 0.102 175.003 174.900 0.001 0.000 1.013 56 G CA 0.063 45.163 45.100 0.001 0.000 0.705 56 G HN 0.634 nan 8.290 nan 0.000 0.508 57 V N 1.382 121.297 119.914 0.003 0.000 2.327 57 V HA 0.340 4.461 4.120 0.002 0.000 0.272 57 V C 0.747 176.848 176.094 0.012 0.000 1.019 57 V CA -0.528 61.774 62.300 0.004 0.000 0.814 57 V CB 1.411 33.233 31.823 -0.001 0.000 1.040 57 V HN 0.570 nan 8.190 nan 0.000 0.440 58 Q N 3.458 123.266 119.800 0.015 0.000 2.368 58 Q HA -0.020 4.321 4.340 0.002 0.000 0.331 58 Q C 0.737 176.763 176.000 0.044 0.000 1.086 58 Q CA 0.878 56.698 55.803 0.028 0.000 1.031 58 Q CB 0.532 29.280 28.738 0.017 0.000 1.125 58 Q HN 0.916 nan 8.270 nan 0.000 0.389 59 I N 1.555 122.177 120.570 0.086 0.000 4.240 59 I HA 0.430 4.601 4.170 0.002 0.000 0.331 59 I C -0.310 175.957 176.117 0.251 0.000 1.381 59 I CA -0.646 60.730 61.300 0.126 0.000 1.136 59 I CB 0.525 38.596 38.000 0.118 0.000 1.137 59 I HN 0.467 nan 8.210 nan 0.000 0.411 60 W N 2.486 123.784 121.300 -0.003 0.000 3.953 60 W HA 0.424 5.085 4.660 0.003 0.000 0.286 60 W C -2.251 174.272 176.519 0.006 0.000 1.256 60 W CA -0.359 56.994 57.345 0.013 0.000 1.244 60 W CB 1.755 31.237 29.460 0.038 0.000 1.262 60 W HN -0.086 nan 8.180 nan 0.000 0.522 61 E N 5.748 125.812 120.200 -0.227 0.000 2.281 61 E HA 0.209 4.560 4.350 0.002 0.000 0.266 61 E C 0.935 177.441 176.600 -0.156 0.000 0.893 61 E CA -0.337 56.028 56.400 -0.058 0.000 0.798 61 E CB 1.974 31.629 29.700 -0.075 0.000 1.245 61 E HN 0.747 nan 8.360 nan 0.000 0.410 62 R N 3.384 123.972 120.500 0.146 0.000 2.234 62 R HA -0.293 4.049 4.340 0.002 0.000 0.241 62 R C 1.446 177.683 176.300 -0.105 0.000 1.115 62 R CA 2.809 58.959 56.100 0.083 0.000 0.913 62 R CB 0.071 30.445 30.300 0.124 0.000 0.911 62 R HN 0.430 nan 8.270 nan 0.000 0.430 63 K N -0.861 119.500 120.400 -0.065 0.000 1.985 63 K HA -0.099 4.223 4.320 0.002 0.000 0.210 63 K C 2.107 178.624 176.600 -0.138 0.000 1.047 63 K CA 1.436 57.674 56.287 -0.082 0.000 0.932 63 K CB -0.233 32.248 32.500 -0.031 0.000 0.716 63 K HN 0.342 nan 8.250 nan 0.000 0.439 64 A N 1.283 124.008 122.820 -0.158 0.000 2.070 64 A HA -0.162 4.159 4.320 0.002 0.000 0.220 64 A C 1.202 178.608 177.584 -0.297 0.000 1.159 64 A CA 1.644 53.569 52.037 -0.186 0.000 0.656 64 A CB -0.098 18.805 19.000 -0.161 0.000 0.800 64 A HN 0.222 nan 8.150 nan 0.000 0.453 65 D N -1.142 118.978 120.400 -0.467 0.000 2.395 65 D HA 0.248 4.889 4.640 0.002 0.000 0.213 65 D C 0.930 176.944 176.300 -0.475 0.000 1.110 65 D CA 0.762 54.318 54.000 -0.739 0.000 0.835 65 D CB 0.101 39.829 40.800 -1.787 0.000 0.965 65 D HN 0.459 nan 8.370 nan 0.000 0.505 66 G N 1.040 109.680 108.800 -0.266 0.000 2.372 66 G HA2 0.010 3.971 3.960 0.002 0.000 0.290 66 G HA3 0.010 3.971 3.960 0.002 0.000 0.290 66 G C 0.769 175.616 174.900 -0.088 0.000 0.965 66 G CA 0.673 45.687 45.100 -0.144 0.000 1.263 66 G HN 0.709 nan 8.290 nan 0.000 0.498 67 G N -1.001 107.711 108.800 -0.146 0.000 2.297 67 G HA2 0.348 4.309 3.960 0.002 0.000 0.209 67 G HA3 0.348 4.309 3.960 0.002 0.000 0.209 67 G C -0.519 174.284 174.900 -0.162 0.000 1.267 67 G CA -0.309 44.622 45.100 -0.283 0.000 1.127 67 G HN 1.113 nan 8.290 nan 0.000 0.498 68 F N 2.900 122.969 119.950 0.198 0.000 2.436 68 F HA 0.578 5.106 4.527 0.001 0.000 0.340 68 F C -1.362 174.338 175.800 -0.166 0.000 1.113 68 F CA -1.942 56.051 58.000 -0.012 0.000 1.022 68 F CB 1.662 40.478 39.000 -0.307 0.000 1.128 68 F HN 0.294 nan 8.300 nan 0.000 0.466 69 P HA 0.029 nan 4.420 nan 0.000 0.265 69 P C -0.585 176.537 177.300 -0.298 0.000 1.193 69 P CA -0.046 62.343 63.100 -1.185 0.000 0.765 69 P CB 1.122 31.879 31.700 -1.572 0.000 0.823 70 E N 2.718 122.839 120.200 -0.131 0.000 3.837 70 E HA 0.488 4.839 4.350 0.002 0.000 0.280 70 E C 1.365 177.996 176.600 0.052 0.000 1.282 70 E CA -0.830 55.605 56.400 0.059 0.000 1.431 70 E CB -0.249 29.501 29.700 0.083 0.000 1.509 70 E HN 0.268 nan 8.360 nan 0.000 0.728 71 A N 1.024 123.911 122.820 0.112 0.000 2.106 71 A HA -0.329 3.993 4.320 0.002 0.000 0.207 71 A C 2.119 179.692 177.584 -0.019 0.000 1.226 71 A CA 2.838 54.916 52.037 0.067 0.000 0.783 71 A CB -1.345 17.704 19.000 0.083 0.000 0.826 71 A HN 0.747 nan 8.150 nan 0.000 0.507 72 K N -0.510 119.895 120.400 0.009 0.000 2.147 72 K HA -0.021 4.300 4.320 0.002 0.000 0.205 72 K C 1.757 178.369 176.600 0.020 0.000 1.049 72 K CA 1.351 57.644 56.287 0.009 0.000 0.936 72 K CB -0.831 31.686 32.500 0.028 0.000 0.722 72 K HN 0.254 nan 8.250 nan 0.000 0.446 73 V N 1.745 121.677 119.914 0.029 0.000 2.219 73 V HA -0.264 3.857 4.120 0.002 0.000 0.248 73 V C 2.125 178.245 176.094 0.043 0.000 1.053 73 V CA 2.027 64.364 62.300 0.062 0.000 1.009 73 V CB -0.412 31.475 31.823 0.107 0.000 0.636 73 V HN 0.486 nan 8.190 nan 0.000 0.445 74 L N 0.129 121.320 121.223 -0.053 0.000 2.261 74 L HA -0.171 4.170 4.340 0.002 0.000 0.216 74 L C 2.370 179.253 176.870 0.022 0.000 1.114 74 L CA 2.010 56.815 54.840 -0.058 0.000 0.777 74 L CB -0.851 41.090 42.059 -0.197 0.000 0.910 74 L HN 0.358 nan 8.230 nan 0.000 0.440 75 K N -1.293 119.120 120.400 0.023 0.000 2.044 75 K HA -0.094 4.227 4.320 0.002 0.000 0.204 75 K C 2.049 178.790 176.600 0.236 0.000 1.049 75 K CA 1.388 57.756 56.287 0.136 0.000 0.945 75 K CB -0.134 32.373 32.500 0.013 0.000 0.724 75 K HN 0.444 nan 8.250 nan 0.000 0.440 76 Q N 0.473 120.351 119.800 0.130 0.000 2.119 76 Q HA -0.088 4.253 4.340 0.002 0.000 0.201 76 Q C 1.942 177.987 176.000 0.076 0.000 0.972 76 Q CA 1.096 56.960 55.803 0.102 0.000 0.847 76 Q CB 0.004 28.788 28.738 0.076 0.000 0.903 76 Q HN 0.226 nan 8.270 nan 0.000 0.433 77 R N -0.108 120.445 120.500 0.089 0.000 2.241 77 R HA -0.077 4.264 4.340 0.002 0.000 0.224 77 R C 1.885 178.209 176.300 0.039 0.000 1.101 77 R CA 0.947 57.093 56.100 0.077 0.000 0.995 77 R CB 0.026 30.401 30.300 0.125 0.000 0.870 77 R HN 0.136 nan 8.270 nan 0.000 0.463 78 V N -0.172 119.763 119.914 0.035 0.000 3.085 78 V HA -0.018 4.103 4.120 0.002 0.000 0.245 78 V C 2.222 178.175 176.094 -0.235 0.000 1.114 78 V CA 0.696 62.956 62.300 -0.066 0.000 1.108 78 V CB -0.277 31.562 31.823 0.027 0.000 0.798 78 V HN 0.168 nan 8.190 nan 0.000 0.471 79 R N 0.955 121.365 120.500 -0.149 0.000 2.096 79 R HA -0.127 4.214 4.340 0.002 0.000 0.235 79 R C 0.452 176.681 176.300 -0.118 0.000 1.127 79 R CA 1.686 57.676 56.100 -0.182 0.000 0.968 79 R CB -0.041 30.277 30.300 0.030 0.000 0.861 79 R HN 0.411 nan 8.270 nan 0.000 0.440 80 D N -0.047 120.319 120.400 -0.057 0.000 3.168 80 D HA 0.053 4.694 4.640 0.002 0.000 0.255 80 D C -0.005 176.268 176.300 -0.045 0.000 1.314 80 D CA 0.242 54.219 54.000 -0.038 0.000 0.900 80 D CB 1.216 42.013 40.800 -0.006 0.000 1.072 80 D HN 0.255 nan 8.370 nan 0.000 0.487 81 Q N -0.526 119.226 119.800 -0.081 0.000 1.793 81 Q HA 0.275 4.616 4.340 0.002 0.000 0.186 81 Q C 0.528 176.470 176.000 -0.097 0.000 0.714 81 Q CA 0.245 56.005 55.803 -0.071 0.000 0.808 81 Q CB 0.711 29.413 28.738 -0.060 0.000 1.211 81 Q HN 0.185 nan 8.270 nan 0.000 0.402 82 I N -0.220 120.266 120.570 -0.141 0.000 4.439 82 I HA 0.358 4.529 4.170 0.002 0.000 0.331 82 I C -0.504 175.539 176.117 -0.123 0.000 1.345 82 I CA 0.086 61.296 61.300 -0.149 0.000 1.193 82 I CB 1.357 39.214 38.000 -0.238 0.000 1.221 82 I HN -0.021 nan 8.210 nan 0.000 0.429 83 D N 1.739 122.074 120.400 -0.109 0.000 2.349 83 D HA 0.086 4.727 4.640 0.002 0.000 0.224 83 D C -2.400 173.866 176.300 -0.056 0.000 1.323 83 D CA -0.823 53.132 54.000 -0.076 0.000 0.917 83 D CB 1.518 42.270 40.800 -0.080 0.000 1.524 83 D HN -0.149 nan 8.370 nan 0.000 0.505 84 P HA 0.060 nan 4.420 nan 0.000 0.263 84 P C 0.401 177.690 177.300 -0.018 0.000 1.386 84 P CA 0.517 63.602 63.100 -0.026 0.000 0.797 84 P CB 0.321 32.008 31.700 -0.022 0.000 1.381 85 E N -0.956 119.232 120.200 -0.019 0.000 2.633 85 E HA 0.087 4.438 4.350 0.002 0.000 0.222 85 E C 0.653 177.249 176.600 -0.007 0.000 0.899 85 E CA -0.364 56.030 56.400 -0.011 0.000 1.292 85 E CB 0.593 30.287 29.700 -0.010 0.000 1.257 85 E HN 0.002 nan 8.360 nan 0.000 0.626 86 R N 1.567 122.060 120.500 -0.013 0.000 2.490 86 R HA 0.096 4.437 4.340 0.002 0.000 0.280 86 R C -0.832 175.476 176.300 0.012 0.000 1.077 86 R CA 0.436 56.534 56.100 -0.004 0.000 1.065 86 R CB 0.506 30.794 30.300 -0.020 0.000 1.003 86 R HN 0.100 nan 8.270 nan 0.000 0.470 87 D N 0.000 120.416 120.400 0.026 0.000 6.856 87 D HA 0.000 4.641 4.640 0.002 0.000 0.175 87 D CA 0.000 54.022 54.000 0.036 0.000 0.868 87 D CB 0.000 40.815 40.800 0.025 0.000 0.688 87 D HN 0.000 nan 8.370 nan 0.000 0.683