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 3nja_1_C DATA FIRST_RESID 13 DATA SEQUENCE AGIGSWVLHX ESGRLEWSQA VHDIFGTDSA TFDATEDAYF QRVHPDDRAR DATA SEQUENCE VRRELDRHVL GDRPFDVEYR IVRPDGQVRE LLERNHIQRQ ASGQVDHLWG DATA SEQUENCE TVIDXTEH 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.576 177.584 -0.014 0.000 1.274 13 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 13 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 14 G N 1.154 109.945 108.800 -0.015 0.000 2.977 14 G HA2 0.518 4.478 3.960 0.001 0.000 0.306 14 G HA3 0.518 4.478 3.960 0.001 0.000 0.306 14 G C -0.067 174.821 174.900 -0.020 0.000 0.885 14 G CA -0.052 45.040 45.100 -0.014 0.000 1.649 14 G HN 0.527 nan 8.290 nan 0.000 0.514 15 I N 1.337 121.897 120.570 -0.018 0.000 2.437 15 I HA 0.483 4.653 4.170 0.001 0.000 0.298 15 I C 0.914 177.021 176.117 -0.017 0.000 0.984 15 I CA -0.789 60.499 61.300 -0.020 0.000 1.214 15 I CB 2.088 40.077 38.000 -0.017 0.000 1.365 15 I HN 0.350 nan 8.210 nan 0.000 0.469 16 G N 3.066 111.855 108.800 -0.019 0.000 2.400 16 G HA2 0.561 4.522 3.960 0.001 0.000 0.333 16 G HA3 0.561 4.522 3.960 0.001 0.000 0.333 16 G C -1.001 173.915 174.900 0.027 0.000 1.143 16 G CA -0.257 44.831 45.100 -0.020 0.000 0.914 16 G HN 0.526 nan 8.290 nan 0.000 0.480 17 S N 0.968 116.683 115.700 0.026 0.000 2.532 17 S HA 0.802 5.272 4.470 0.001 0.000 0.301 17 S C -1.045 173.628 174.600 0.122 0.000 1.083 17 S CA -0.654 57.553 58.200 0.011 0.000 1.025 17 S CB 1.219 64.396 63.200 -0.038 0.000 1.056 17 S HN 0.675 nan 8.310 nan 0.000 0.494 18 W N 0.772 122.049 121.300 -0.039 0.000 3.296 18 W HA 0.732 5.393 4.660 0.001 0.000 0.314 18 W C -2.365 174.170 176.519 0.026 0.000 1.238 18 W CA -0.905 56.473 57.345 0.054 0.000 1.193 18 W CB 0.181 29.654 29.460 0.022 0.000 1.383 18 W HN 0.339 nan 8.180 nan 0.000 0.545 19 V N 3.830 123.889 119.914 0.242 0.000 2.656 19 V HA 0.421 4.542 4.120 0.001 0.000 0.307 19 V C -0.800 175.399 176.094 0.174 0.000 1.051 19 V CA -0.796 61.512 62.300 0.013 0.000 0.893 19 V CB 1.974 33.694 31.823 -0.171 0.000 0.999 19 V HN 0.440 nan 8.190 nan 0.000 0.426 20 L N 5.298 126.597 121.223 0.127 0.000 2.294 20 L HA 0.558 4.898 4.340 0.001 0.000 0.283 20 L C 0.124 176.968 176.870 -0.044 0.000 1.015 20 L CA 0.232 55.143 54.840 0.118 0.000 0.831 20 L CB 0.440 42.621 42.059 0.203 0.000 1.217 20 L HN 0.659 nan 8.230 nan 0.000 0.420 24 S N -0.461 115.273 115.700 0.058 0.000 2.368 24 S HA 0.053 4.524 4.470 0.001 0.000 0.224 24 S C 1.647 176.265 174.600 0.031 0.000 1.029 24 S CA 2.315 60.532 58.200 0.027 0.000 0.988 24 S CB -0.294 62.907 63.200 0.002 0.000 0.838 24 S HN 0.802 nan 8.310 nan 0.000 0.462 25 G N 0.978 109.816 108.800 0.063 0.000 2.176 25 G HA2 -0.307 3.653 3.960 0.001 0.000 0.253 25 G HA3 -0.307 3.653 3.960 0.001 0.000 0.253 25 G C 0.194 175.118 174.900 0.039 0.000 0.979 25 G CA 0.435 45.566 45.100 0.052 0.000 0.641 25 G HN 0.815 nan 8.290 nan 0.000 0.530 26 R N 0.022 120.552 120.500 0.050 0.000 2.442 26 R HA 0.554 4.894 4.340 0.001 0.000 0.291 26 R C -0.180 176.186 176.300 0.111 0.000 1.069 26 R CA -0.550 55.568 56.100 0.030 0.000 1.022 26 R CB 0.438 30.728 30.300 -0.016 0.000 0.976 26 R HN 0.436 nan 8.270 nan 0.000 0.443 27 L N 3.175 124.409 121.223 0.018 0.000 2.287 27 L HA 0.405 4.745 4.340 0.001 0.000 0.287 27 L C -0.818 176.060 176.870 0.014 0.000 1.022 27 L CA -0.033 54.820 54.840 0.022 0.000 0.814 27 L CB 1.578 43.561 42.059 -0.127 0.000 1.217 27 L HN 0.733 nan 8.230 nan 0.000 0.420 28 E N 4.071 124.388 120.200 0.196 0.000 2.166 28 E HA 0.273 4.623 4.350 0.001 0.000 0.275 28 E C -1.794 175.082 176.600 0.460 0.000 0.941 28 E CA -0.458 56.090 56.400 0.246 0.000 0.784 28 E CB 1.197 31.067 29.700 0.282 0.000 1.115 28 E HN 0.509 nan 8.360 nan 0.000 0.399 29 W N 1.294 122.661 121.300 0.111 0.000 2.702 29 W HA 0.237 4.897 4.660 0.000 0.000 0.331 29 W C 0.515 177.076 176.519 0.069 0.000 1.049 29 W CA -0.980 56.380 57.345 0.024 0.000 1.230 29 W CB 1.513 30.815 29.460 -0.265 0.000 1.408 29 W HN 0.301 nan 8.180 nan 0.000 0.492 30 S N 1.495 117.332 115.700 0.228 0.000 2.576 30 S HA -0.079 4.391 4.470 0.001 0.000 0.272 30 S C 1.242 175.950 174.600 0.180 0.000 1.352 30 S CA 0.243 58.532 58.200 0.149 0.000 1.021 30 S CB 1.140 64.379 63.200 0.065 0.000 0.887 30 S HN 0.498 nan 8.310 nan 0.000 0.542 31 Q N 3.198 123.106 119.800 0.179 0.000 2.135 31 Q HA -0.035 4.306 4.340 0.001 0.000 0.204 31 Q C 2.169 178.254 176.000 0.143 0.000 0.981 31 Q CA 2.465 58.394 55.803 0.210 0.000 0.856 31 Q CB -1.018 27.800 28.738 0.133 0.000 0.902 31 Q HN 0.874 nan 8.270 nan 0.000 0.425 32 A N -0.621 122.238 122.820 0.064 0.000 1.948 32 A HA -0.183 4.138 4.320 0.001 0.000 0.220 32 A C 2.222 179.783 177.584 -0.038 0.000 1.177 32 A CA 1.820 53.865 52.037 0.014 0.000 0.636 32 A CB -0.865 18.132 19.000 -0.005 0.000 0.815 32 A HN 0.280 nan 8.150 nan 0.000 0.449 33 V N -0.375 119.461 119.914 -0.131 0.000 2.261 33 V HA -0.271 3.849 4.120 0.001 0.000 0.246 33 V C 2.420 178.371 176.094 -0.239 0.000 1.047 33 V CA 2.065 64.139 62.300 -0.377 0.000 1.015 33 V CB -1.240 29.980 31.823 -1.005 0.000 0.642 33 V HN 0.652 nan 8.190 nan 0.000 0.446 34 H N 0.713 119.782 119.070 -0.001 0.000 2.289 34 H HA -0.193 4.364 4.556 0.001 0.000 0.296 34 H C 2.293 177.674 175.328 0.089 0.000 1.091 34 H CA 2.180 58.302 56.048 0.123 0.000 1.274 34 H CB -0.530 29.324 29.762 0.154 0.000 1.364 34 H HN 0.471 nan 8.280 nan 0.000 0.490 35 D N 0.501 121.008 120.400 0.178 0.000 2.158 35 D HA -0.133 4.507 4.640 0.001 0.000 0.197 35 D C 2.375 178.699 176.300 0.040 0.000 0.995 35 D CA 0.790 54.846 54.000 0.093 0.000 0.846 35 D CB -0.473 40.364 40.800 0.061 0.000 0.941 35 D HN 0.418 nan 8.370 nan 0.000 0.456 36 I N -0.766 119.803 120.570 -0.001 0.000 2.353 36 I HA -0.177 3.993 4.170 0.001 0.000 0.248 36 I C 1.597 177.631 176.117 -0.140 0.000 1.119 36 I CA 0.741 61.982 61.300 -0.099 0.000 1.417 36 I CB -0.156 37.731 38.000 -0.187 0.000 1.078 36 I HN -0.102 nan 8.210 nan 0.000 0.421 37 F N 0.925 120.794 119.950 -0.134 0.000 2.797 37 F HA 0.193 4.720 4.527 0.001 0.000 0.302 37 F C 1.786 177.586 175.800 0.001 0.000 1.130 37 F CA 0.525 58.477 58.000 -0.080 0.000 1.387 37 F CB -0.075 38.870 39.000 -0.091 0.000 1.107 37 F HN 0.179 nan 8.300 nan 0.000 0.577 38 G N 1.434 110.327 108.800 0.154 0.000 2.249 38 G HA2 -0.301 3.659 3.960 0.001 0.000 0.273 38 G HA3 -0.301 3.659 3.960 0.001 0.000 0.273 38 G C 0.371 175.372 174.900 0.168 0.000 1.036 38 G CA 0.675 45.849 45.100 0.125 0.000 0.824 38 G HN 0.401 nan 8.290 nan 0.000 0.504 39 T N -0.600 114.104 114.554 0.249 0.000 2.923 39 T HA 0.560 4.911 4.350 0.001 0.000 0.281 39 T C -0.570 174.260 174.700 0.217 0.000 0.995 39 T CA 0.163 62.424 62.100 0.268 0.000 0.985 39 T CB 0.895 69.937 68.868 0.291 0.000 1.114 39 T HN 0.287 nan 8.240 nan 0.000 0.548 40 D N 1.316 121.801 120.400 0.141 0.000 2.441 40 D HA 0.351 4.991 4.640 0.001 0.000 0.231 40 D C 0.998 177.174 176.300 -0.207 0.000 1.073 40 D CA -0.550 53.433 54.000 -0.029 0.000 0.850 40 D CB 1.321 42.140 40.800 0.033 0.000 1.062 40 D HN 0.340 nan 8.370 nan 0.000 0.524 41 S N 2.454 117.784 115.700 -0.618 0.000 2.381 41 S HA -0.350 4.120 4.470 0.001 0.000 0.230 41 S C 1.944 176.470 174.600 -0.124 0.000 1.052 41 S CA 1.919 59.770 58.200 -0.581 0.000 1.068 41 S CB -0.319 62.674 63.200 -0.345 0.000 0.918 41 S HN 0.617 nan 8.310 nan 0.000 0.448 42 A N 0.257 123.031 122.820 -0.077 0.000 1.851 42 A HA -0.085 4.236 4.320 0.001 0.000 0.216 42 A C 2.445 180.037 177.584 0.013 0.000 1.195 42 A CA 2.414 54.440 52.037 -0.017 0.000 0.622 42 A CB -1.573 17.418 19.000 -0.014 0.000 0.831 42 A HN 0.643 nan 8.150 nan 0.000 0.444 43 T N -1.129 113.446 114.554 0.036 0.000 2.985 43 T HA 0.083 4.434 4.350 0.001 0.000 0.266 43 T C 0.559 175.312 174.700 0.088 0.000 1.076 43 T CA 0.411 62.545 62.100 0.055 0.000 1.135 43 T CB -0.323 68.586 68.868 0.069 0.000 0.890 43 T HN 0.297 nan 8.240 nan 0.000 0.480 44 F N 3.306 123.248 119.950 -0.014 0.000 2.529 44 F HA 0.132 4.659 4.527 0.001 0.000 0.365 44 F C 0.662 176.419 175.800 -0.072 0.000 1.102 44 F CA -1.259 56.729 58.000 -0.019 0.000 1.271 44 F CB 0.600 39.639 39.000 0.064 0.000 1.120 44 F HN -0.031 nan 8.300 nan 0.000 0.579 45 D N 5.135 124.879 120.400 -1.092 0.000 2.336 45 D HA 0.085 4.725 4.640 0.001 0.000 0.229 45 D C 1.077 176.886 176.300 -0.819 0.000 1.061 45 D CA 1.030 54.567 54.000 -0.773 0.000 0.875 45 D CB -0.441 40.016 40.800 -0.572 0.000 0.904 45 D HN 0.731 nan 8.370 nan 0.000 0.525 46 A N 1.122 123.263 122.820 -1.133 0.000 2.364 46 A HA -0.136 4.184 4.320 0.001 0.000 0.288 46 A C 0.622 177.985 177.584 -0.368 0.000 1.433 46 A CA 1.299 53.028 52.037 -0.512 0.000 0.757 46 A CB -2.151 16.724 19.000 -0.208 0.000 1.098 46 A HN 0.382 nan 8.150 nan 0.000 0.380 47 T N -3.967 110.342 114.554 -0.409 0.000 2.889 47 T HA 0.618 4.968 4.350 0.001 0.000 0.315 47 T C 0.458 175.124 174.700 -0.058 0.000 1.291 47 T CA 0.170 62.165 62.100 -0.176 0.000 1.028 47 T CB 1.580 70.358 68.868 -0.151 0.000 1.235 47 T HN 0.454 nan 8.240 nan 0.000 0.491 48 E N 0.437 120.663 120.200 0.043 0.000 2.085 48 E HA -0.239 4.111 4.350 0.001 0.000 0.194 48 E C 1.316 178.124 176.600 0.347 0.000 0.994 48 E CA 1.601 58.103 56.400 0.171 0.000 0.801 48 E CB -0.053 29.767 29.700 0.200 0.000 0.743 48 E HN 0.723 nan 8.360 nan 0.000 0.453 49 D N -0.222 120.323 120.400 0.242 0.000 2.104 49 D HA -0.165 4.475 4.640 0.001 0.000 0.194 49 D C 1.827 178.248 176.300 0.202 0.000 0.994 49 D CA 1.398 55.547 54.000 0.248 0.000 0.830 49 D CB -0.091 40.772 40.800 0.105 0.000 0.959 49 D HN 0.282 nan 8.370 nan 0.000 0.452 50 A N -0.031 122.833 122.820 0.073 0.000 1.933 50 A HA -0.218 4.102 4.320 0.001 0.000 0.218 50 A C 2.196 179.917 177.584 0.229 0.000 1.175 50 A CA 1.548 53.609 52.037 0.041 0.000 0.628 50 A CB -1.150 17.667 19.000 -0.306 0.000 0.814 50 A HN 0.511 nan 8.150 nan 0.000 0.444 51 Y N -0.818 119.558 120.300 0.126 0.000 2.224 51 Y HA -0.193 4.357 4.550 0.001 0.000 0.289 51 Y C 1.696 177.622 175.900 0.043 0.000 1.146 51 Y CA 1.689 59.824 58.100 0.058 0.000 1.182 51 Y CB -0.547 37.857 38.460 -0.093 0.000 0.983 51 Y HN 0.210 nan 8.280 nan 0.000 0.524 52 F N 0.940 120.743 119.950 -0.246 0.000 2.451 52 F HA -0.139 4.388 4.527 0.001 0.000 0.299 52 F C 2.175 177.879 175.800 -0.160 0.000 1.101 52 F CA 1.180 58.980 58.000 -0.332 0.000 1.436 52 F CB -0.270 38.682 39.000 -0.081 0.000 1.074 52 F HN 0.196 nan 8.300 nan 0.000 0.553 53 Q N -0.408 119.453 119.800 0.102 0.000 2.378 53 Q HA 0.014 4.354 4.340 0.001 0.000 0.205 53 Q C 1.891 177.939 176.000 0.080 0.000 0.954 53 Q CA 0.602 56.460 55.803 0.092 0.000 0.901 53 Q CB -0.037 28.760 28.738 0.098 0.000 0.981 53 Q HN 0.341 nan 8.270 nan 0.000 0.483 54 R N 0.030 120.579 120.500 0.082 0.000 2.312 54 R HA 0.169 4.510 4.340 0.001 0.000 0.205 54 R C 0.237 176.591 176.300 0.090 0.000 0.904 54 R CA -0.001 56.190 56.100 0.150 0.000 1.052 54 R CB 0.455 30.968 30.300 0.355 0.000 1.014 54 R HN -0.014 nan 8.270 nan 0.000 0.503 55 V N 2.931 122.837 119.914 -0.013 0.000 2.530 55 V HA 0.000 4.121 4.120 0.001 0.000 0.282 55 V C 0.785 176.926 176.094 0.079 0.000 1.048 55 V CA -0.633 61.659 62.300 -0.013 0.000 0.997 55 V CB 0.781 32.546 31.823 -0.096 0.000 0.987 55 V HN 0.272 nan 8.190 nan 0.000 0.477 56 H N 7.883 126.950 119.070 -0.005 0.000 3.140 56 H HA -0.025 4.532 4.556 0.001 0.000 0.316 56 H C -1.757 173.585 175.328 0.023 0.000 0.986 56 H CA -0.953 55.099 56.048 0.006 0.000 1.397 56 H CB 1.338 31.096 29.762 -0.005 0.000 1.377 56 H HN 0.391 nan 8.280 nan 0.000 0.585 57 P HA -0.129 nan 4.420 nan 0.000 0.215 57 P C 0.667 178.103 177.300 0.225 0.000 1.153 57 P CA 1.481 64.653 63.100 0.120 0.000 0.853 57 P CB 0.309 32.003 31.700 -0.010 0.000 0.788 58 D N -1.600 119.064 120.400 0.440 0.000 2.363 58 D HA -0.054 4.586 4.640 0.001 0.000 0.226 58 D C 0.841 177.191 176.300 0.084 0.000 1.020 58 D CA 0.828 54.942 54.000 0.189 0.000 0.892 58 D CB -0.362 40.500 40.800 0.103 0.000 0.900 58 D HN 0.175 nan 8.370 nan 0.000 0.531 59 D N -1.059 119.415 120.400 0.124 0.000 2.479 59 D HA 0.113 4.753 4.640 0.001 0.000 0.221 59 D C 1.837 178.212 176.300 0.124 0.000 1.104 59 D CA 0.008 54.054 54.000 0.076 0.000 0.849 59 D CB 0.364 41.192 40.800 0.045 0.000 1.072 59 D HN 0.082 nan 8.370 nan 0.000 0.502 60 R N 1.071 121.661 120.500 0.150 0.000 2.075 60 R HA 0.053 4.393 4.340 0.001 0.000 0.232 60 R C 2.143 178.512 176.300 0.114 0.000 1.126 60 R CA 1.301 57.522 56.100 0.202 0.000 0.963 60 R CB -0.170 30.219 30.300 0.149 0.000 0.858 60 R HN 0.029 nan 8.270 nan 0.000 0.435 61 A N 1.723 124.574 122.820 0.052 0.000 1.845 61 A HA -0.207 4.114 4.320 0.001 0.000 0.215 61 A C 2.197 179.816 177.584 0.057 0.000 1.195 61 A CA 1.482 53.531 52.037 0.019 0.000 0.616 61 A CB -0.594 18.413 19.000 0.013 0.000 0.832 61 A HN 0.269 nan 8.150 nan 0.000 0.443 62 R N -0.388 120.154 120.500 0.070 0.000 2.115 62 R HA -0.180 4.160 4.340 0.001 0.000 0.239 62 R C 1.968 178.341 176.300 0.120 0.000 1.133 62 R CA 2.365 58.513 56.100 0.081 0.000 0.935 62 R CB -0.721 29.620 30.300 0.068 0.000 0.853 62 R HN 0.273 nan 8.270 nan 0.000 0.433 63 V N 1.173 121.187 119.914 0.165 0.000 2.287 63 V HA -0.288 3.832 4.120 0.001 0.000 0.248 63 V C 2.556 178.810 176.094 0.267 0.000 1.053 63 V CA 2.268 64.703 62.300 0.225 0.000 1.027 63 V CB -0.591 31.406 31.823 0.290 0.000 0.646 63 V HN 0.434 nan 8.190 nan 0.000 0.447 64 R N -0.473 120.193 120.500 0.277 0.000 2.117 64 R HA -0.174 4.167 4.340 0.001 0.000 0.243 64 R C 2.509 178.900 176.300 0.152 0.000 1.143 64 R CA 1.654 57.883 56.100 0.216 0.000 0.968 64 R CB -0.351 29.968 30.300 0.031 0.000 0.863 64 R HN 0.492 nan 8.270 nan 0.000 0.444 65 R N 0.302 120.873 120.500 0.118 0.000 2.115 65 R HA -0.087 4.254 4.340 0.001 0.000 0.226 65 R C 2.028 178.403 176.300 0.125 0.000 1.100 65 R CA 1.076 57.235 56.100 0.099 0.000 0.980 65 R CB -0.002 30.341 30.300 0.072 0.000 0.875 65 R HN 0.370 nan 8.270 nan 0.000 0.445 66 E N 0.304 120.598 120.200 0.157 0.000 2.072 66 E HA -0.152 4.198 4.350 0.001 0.000 0.190 66 E C 1.800 178.567 176.600 0.280 0.000 0.982 66 E CA 0.682 57.209 56.400 0.212 0.000 0.803 66 E CB 0.056 29.873 29.700 0.196 0.000 0.755 66 E HN 0.050 nan 8.360 nan 0.000 0.453 67 L N 1.706 123.061 121.223 0.221 0.000 1.971 67 L HA -0.250 4.091 4.340 0.001 0.000 0.215 67 L C 1.956 178.945 176.870 0.198 0.000 1.072 67 L CA 1.879 56.844 54.840 0.208 0.000 0.758 67 L CB -0.814 41.369 42.059 0.205 0.000 0.889 67 L HN 0.058 nan 8.230 nan 0.000 0.433 68 D N -0.970 119.526 120.400 0.159 0.000 2.116 68 D HA -0.223 4.417 4.640 0.001 0.000 0.193 68 D C 2.414 178.776 176.300 0.103 0.000 0.998 68 D CA 1.130 55.201 54.000 0.119 0.000 0.836 68 D CB -0.121 40.734 40.800 0.092 0.000 0.951 68 D HN 0.150 nan 8.370 nan 0.000 0.449 69 R N -0.789 119.766 120.500 0.091 0.000 2.170 69 R HA -0.165 4.175 4.340 0.001 0.000 0.242 69 R C 1.607 177.865 176.300 -0.071 0.000 1.145 69 R CA 1.429 57.530 56.100 0.003 0.000 0.984 69 R CB -0.077 30.203 30.300 -0.033 0.000 0.869 69 R HN 0.361 nan 8.270 nan 0.000 0.455 70 H N -2.061 117.050 119.070 0.069 0.000 2.547 70 H HA 0.102 4.658 4.556 0.001 0.000 0.272 70 H C 1.618 176.980 175.328 0.058 0.000 0.971 70 H CA 0.786 56.871 56.048 0.062 0.000 1.245 70 H CB 0.741 30.541 29.762 0.063 0.000 1.440 70 H HN -0.041 nan 8.280 nan 0.000 0.540 71 V N -0.287 119.726 119.914 0.166 0.000 2.575 71 V HA -0.053 4.067 4.120 0.001 0.000 0.242 71 V C 1.154 177.299 176.094 0.085 0.000 1.045 71 V CA 1.115 63.485 62.300 0.118 0.000 1.065 71 V CB 0.136 32.027 31.823 0.114 0.000 0.717 71 V HN 0.231 nan 8.190 nan 0.000 0.467 72 L N -0.074 121.196 121.223 0.078 0.000 2.693 72 L HA 0.436 4.777 4.340 0.001 0.000 0.235 72 L C 1.322 178.228 176.870 0.061 0.000 1.127 72 L CA 0.535 55.413 54.840 0.064 0.000 0.914 72 L CB -0.397 41.697 42.059 0.059 0.000 1.193 72 L HN 0.285 nan 8.230 nan 0.000 0.502 73 G N -0.974 107.856 108.800 0.051 0.000 2.572 73 G HA2 0.205 4.166 3.960 0.001 0.000 0.261 73 G HA3 0.205 4.166 3.960 0.001 0.000 0.261 73 G C -0.857 174.077 174.900 0.057 0.000 1.197 73 G CA -0.306 44.817 45.100 0.039 0.000 0.870 73 G HN 0.104 nan 8.290 nan 0.000 0.548 74 D N -0.532 119.920 120.400 0.087 0.000 2.348 74 D HA 0.195 4.835 4.640 0.001 0.000 0.253 74 D C 0.190 176.517 176.300 0.045 0.000 1.161 74 D CA 0.027 54.087 54.000 0.101 0.000 0.876 74 D CB 0.435 41.360 40.800 0.209 0.000 1.160 74 D HN 0.189 nan 8.370 nan 0.000 0.459 75 R N 4.827 125.346 120.500 0.031 0.000 2.415 75 R HA 0.304 4.644 4.340 0.001 0.000 0.292 75 R C -2.320 173.999 176.300 0.032 0.000 1.295 75 R CA -1.697 54.417 56.100 0.023 0.000 1.137 75 R CB 1.477 31.801 30.300 0.040 0.000 1.135 75 R HN 0.380 nan 8.270 nan 0.000 0.560 76 P HA -0.021 nan 4.420 nan 0.000 0.265 76 P C -0.924 176.324 177.300 -0.086 0.000 1.193 76 P CA 0.288 63.179 63.100 -0.348 0.000 0.765 76 P CB 0.297 31.686 31.700 -0.519 0.000 0.823 77 F N -0.323 119.468 119.950 -0.264 0.000 2.599 77 F HA 0.615 5.142 4.527 0.001 0.000 0.311 77 F C -0.531 175.186 175.800 -0.138 0.000 1.076 77 F CA -1.286 56.619 58.000 -0.158 0.000 0.937 77 F CB 1.321 40.257 39.000 -0.107 0.000 1.282 77 F HN 0.041 nan 8.300 nan 0.000 0.460 78 D N 1.472 121.886 120.400 0.024 0.000 2.253 78 D HA 0.574 5.214 4.640 0.001 0.000 0.249 78 D C -0.788 175.574 176.300 0.104 0.000 1.049 78 D CA -0.187 53.799 54.000 -0.023 0.000 0.929 78 D CB 2.459 43.255 40.800 -0.006 0.000 1.176 78 D HN 0.431 nan 8.370 nan 0.000 0.437 79 V N 1.257 121.217 119.914 0.077 0.000 2.668 79 V HA 0.219 4.340 4.120 0.001 0.000 0.304 79 V C -0.156 176.036 176.094 0.162 0.000 1.071 79 V CA -0.851 61.553 62.300 0.174 0.000 0.894 79 V CB 2.198 34.167 31.823 0.242 0.000 1.008 79 V HN 0.368 nan 8.190 nan 0.000 0.425 80 E N 3.743 124.028 120.200 0.142 0.000 2.175 80 E HA 0.673 5.023 4.350 0.001 0.000 0.278 80 E C -1.618 175.094 176.600 0.186 0.000 0.969 80 E CA -0.428 56.010 56.400 0.064 0.000 0.796 80 E CB 2.212 31.924 29.700 0.020 0.000 1.104 80 E HN 0.740 nan 8.360 nan 0.000 0.395 81 Y N -0.785 119.516 120.300 0.003 0.000 2.656 81 Y HA 0.524 5.074 4.550 0.001 0.000 0.334 81 Y C -0.779 175.120 175.900 -0.001 0.000 1.179 81 Y CA -1.430 56.672 58.100 0.003 0.000 1.050 81 Y CB 0.835 39.299 38.460 0.007 0.000 1.308 81 Y HN 0.219 nan 8.280 nan 0.000 0.456 82 R N 1.564 122.148 120.500 0.140 0.000 2.457 82 R HA 0.600 4.941 4.340 0.001 0.000 0.284 82 R C -1.065 175.328 176.300 0.154 0.000 1.024 82 R CA -0.761 55.377 56.100 0.064 0.000 1.025 82 R CB 1.031 31.357 30.300 0.044 0.000 1.063 82 R HN 0.522 nan 8.270 nan 0.000 0.493 83 I N 1.825 122.443 120.570 0.079 0.000 2.693 83 I HA 0.292 4.462 4.170 0.001 0.000 0.303 83 I C -0.360 175.790 176.117 0.055 0.000 1.025 83 I CA -1.008 60.355 61.300 0.103 0.000 1.086 83 I CB 2.164 40.213 38.000 0.081 0.000 1.268 83 I HN 0.277 nan 8.210 nan 0.000 0.440 84 V N 6.133 126.078 119.914 0.052 0.000 2.313 84 V HA 0.414 4.534 4.120 0.001 0.000 0.278 84 V C 0.506 176.618 176.094 0.029 0.000 1.017 84 V CA -0.880 61.439 62.300 0.032 0.000 0.823 84 V CB 0.967 32.806 31.823 0.026 0.000 1.010 84 V HN 0.630 nan 8.190 nan 0.000 0.443 85 R N 4.954 125.467 120.500 0.022 0.000 2.734 85 R HA 0.155 4.495 4.340 0.001 0.000 0.266 85 R C -1.416 174.895 176.300 0.018 0.000 1.044 85 R CA -1.103 55.009 56.100 0.020 0.000 1.128 85 R CB 0.371 30.680 30.300 0.015 0.000 1.010 85 R HN 0.408 nan 8.270 nan 0.000 0.461 86 P HA -0.164 nan 4.420 nan 0.000 0.219 86 P C 0.087 177.394 177.300 0.012 0.000 1.146 86 P CA 1.229 64.338 63.100 0.014 0.000 0.808 86 P CB 0.071 31.779 31.700 0.014 0.000 0.779 87 D N -1.815 118.592 120.400 0.012 0.000 2.319 87 D HA 0.111 4.751 4.640 0.001 0.000 0.230 87 D C 1.380 177.686 176.300 0.009 0.000 1.094 87 D CA 0.355 54.361 54.000 0.010 0.000 0.856 87 D CB -0.985 39.821 40.800 0.010 0.000 0.915 87 D HN 0.208 nan 8.370 nan 0.000 0.517 88 G N -0.484 108.322 108.800 0.010 0.000 2.176 88 G HA2 -0.308 3.653 3.960 0.001 0.000 0.253 88 G HA3 -0.308 3.653 3.960 0.001 0.000 0.253 88 G C 0.150 175.054 174.900 0.007 0.000 0.979 88 G CA 0.054 45.159 45.100 0.009 0.000 0.641 88 G HN 0.515 nan 8.290 nan 0.000 0.530 89 Q N 0.409 120.213 119.800 0.008 0.000 2.267 89 Q HA 0.606 4.946 4.340 0.001 0.000 0.255 89 Q C 0.129 176.131 176.000 0.004 0.000 0.923 89 Q CA -0.298 55.508 55.803 0.005 0.000 0.925 89 Q CB 1.601 30.343 28.738 0.007 0.000 1.195 89 Q HN 0.308 nan 8.270 nan 0.000 0.417 90 V N 5.635 125.547 119.914 -0.003 0.000 2.394 90 V HA 0.561 4.682 4.120 0.001 0.000 0.282 90 V C -0.127 175.958 176.094 -0.016 0.000 1.031 90 V CA -0.700 61.597 62.300 -0.005 0.000 0.881 90 V CB 1.245 33.063 31.823 -0.008 0.000 0.982 90 V HN 0.606 nan 8.190 nan 0.000 0.451 91 R N 2.958 123.449 120.500 -0.016 0.000 2.670 91 R HA 0.557 4.897 4.340 0.001 0.000 0.289 91 R C -0.683 175.582 176.300 -0.058 0.000 0.965 91 R CA -0.861 55.219 56.100 -0.035 0.000 0.899 91 R CB 2.032 32.313 30.300 -0.032 0.000 1.173 91 R HN 0.687 nan 8.270 nan 0.000 0.456 92 E N 2.383 122.538 120.200 -0.074 0.000 2.167 92 E HA 0.369 4.719 4.350 0.001 0.000 0.284 92 E C -0.367 176.137 176.600 -0.160 0.000 1.016 92 E CA -0.206 56.130 56.400 -0.107 0.000 0.817 92 E CB 1.069 30.723 29.700 -0.078 0.000 1.080 92 E HN 0.230 nan 8.360 nan 0.000 0.397 93 L N 3.222 124.267 121.223 -0.295 0.000 2.334 93 L HA 0.530 4.870 4.340 0.001 0.000 0.273 93 L C -0.822 175.832 176.870 -0.360 0.000 1.013 93 L CA -1.345 53.277 54.840 -0.363 0.000 0.816 93 L CB 0.975 42.687 42.059 -0.578 0.000 1.278 93 L HN 0.354 nan 8.230 nan 0.000 0.431 94 L N 2.263 123.350 121.223 -0.227 0.000 2.305 94 L HA 0.440 4.781 4.340 0.001 0.000 0.284 94 L C -0.459 176.334 176.870 -0.128 0.000 1.013 94 L CA 0.069 54.817 54.840 -0.154 0.000 0.819 94 L CB 1.510 43.517 42.059 -0.087 0.000 1.227 94 L HN 0.628 nan 8.230 nan 0.000 0.417 95 E N 4.019 124.170 120.200 -0.080 0.000 2.145 95 E HA 0.396 4.747 4.350 0.001 0.000 0.270 95 E C -1.053 175.493 176.600 -0.090 0.000 0.906 95 E CA -0.995 55.389 56.400 -0.028 0.000 0.761 95 E CB 1.153 30.940 29.700 0.144 0.000 1.116 95 E HN 0.584 nan 8.360 nan 0.000 0.408 96 R N 3.901 124.326 120.500 -0.124 0.000 2.229 96 R HA 0.284 4.625 4.340 0.001 0.000 0.328 96 R C -1.025 175.063 176.300 -0.352 0.000 1.009 96 R CA -0.253 55.712 56.100 -0.226 0.000 0.864 96 R CB 0.535 30.759 30.300 -0.127 0.000 1.085 96 R HN 0.475 nan 8.270 nan 0.000 0.453 97 N N 3.230 121.521 118.700 -0.682 0.000 2.362 97 N HA 0.296 5.037 4.740 0.001 0.000 0.298 97 N C -1.001 173.913 175.510 -0.994 0.000 1.048 97 N CA -0.654 51.900 53.050 -0.827 0.000 0.858 97 N CB 1.545 39.298 38.487 -1.224 0.000 1.218 97 N HN 0.575 nan 8.380 nan 0.000 0.488 98 H N 1.088 119.631 119.070 -0.878 0.000 2.622 98 H HA 0.499 5.055 4.556 0.001 0.000 0.363 98 H C -0.389 174.526 175.328 -0.687 0.000 1.151 98 H CA -0.489 54.919 56.048 -1.066 0.000 1.184 98 H CB 2.386 30.758 29.762 -2.317 0.000 1.643 98 H HN 0.337 nan 8.280 nan 0.000 0.531 99 I N 1.839 122.281 120.570 -0.214 0.000 2.404 99 I HA 0.125 4.295 4.170 0.001 0.000 0.293 99 I C -0.196 176.044 176.117 0.205 0.000 0.992 99 I CA -0.734 60.591 61.300 0.042 0.000 1.149 99 I CB 1.940 39.987 38.000 0.079 0.000 1.315 99 I HN 0.317 nan 8.210 nan 0.000 0.446 100 Q N 6.638 126.535 119.800 0.162 0.000 2.456 100 Q HA 0.394 4.734 4.340 0.001 0.000 0.252 100 Q C -0.977 174.999 176.000 -0.040 0.000 1.042 100 Q CA -0.461 55.372 55.803 0.050 0.000 0.766 100 Q CB 0.729 29.297 28.738 -0.283 0.000 1.196 100 Q HN 0.515 nan 8.270 nan 0.000 0.504 101 R N 1.586 122.102 120.500 0.026 0.000 2.546 101 R HA 0.440 4.780 4.340 0.001 0.000 0.266 101 R C -0.045 176.269 176.300 0.023 0.000 1.086 101 R CA -0.677 55.439 56.100 0.026 0.000 1.160 101 R CB 0.829 31.155 30.300 0.044 0.000 1.138 101 R HN 0.589 nan 8.270 nan 0.000 0.567 102 Q N -0.552 119.266 119.800 0.030 0.000 2.293 102 Q HA 0.340 4.681 4.340 0.001 0.000 0.216 102 Q C 1.174 177.195 176.000 0.034 0.000 1.003 102 Q CA -0.352 55.470 55.803 0.031 0.000 0.995 102 Q CB 0.943 29.701 28.738 0.033 0.000 1.172 102 Q HN 0.705 nan 8.270 nan 0.000 0.518 103 A N 0.480 123.320 122.820 0.033 0.000 1.884 103 A HA -0.280 4.040 4.320 0.001 0.000 0.219 103 A C 2.122 179.729 177.584 0.038 0.000 1.197 103 A CA 2.640 54.698 52.037 0.034 0.000 0.637 103 A CB -1.396 17.622 19.000 0.030 0.000 0.827 103 A HN 0.808 nan 8.150 nan 0.000 0.450 104 S N -1.558 114.164 115.700 0.036 0.000 2.389 104 S HA 0.080 4.550 4.470 0.001 0.000 0.231 104 S C 1.802 176.426 174.600 0.040 0.000 1.052 104 S CA 1.925 60.147 58.200 0.037 0.000 1.053 104 S CB -1.014 62.206 63.200 0.033 0.000 0.886 104 S HN 2.174 nan 8.310 nan 0.000 0.456 105 G N 0.470 109.294 108.800 0.041 0.000 2.184 105 G HA2 -0.235 3.726 3.960 0.001 0.000 0.206 105 G HA3 -0.235 3.726 3.960 0.001 0.000 0.206 105 G C -0.177 174.746 174.900 0.038 0.000 0.995 105 G CA 0.107 45.233 45.100 0.043 0.000 0.651 105 G HN 0.850 nan 8.290 nan 0.000 0.511 106 Q N 1.186 121.008 119.800 0.036 0.000 2.267 106 Q HA 0.549 4.889 4.340 0.001 0.000 0.255 106 Q C 0.478 176.500 176.000 0.036 0.000 0.923 106 Q CA -0.578 55.246 55.803 0.035 0.000 0.925 106 Q CB 1.287 30.045 28.738 0.033 0.000 1.195 106 Q HN 0.266 nan 8.270 nan 0.000 0.417 107 V N 4.770 124.708 119.914 0.039 0.000 2.599 107 V HA -0.092 4.028 4.120 0.001 0.000 0.300 107 V C 1.047 177.170 176.094 0.049 0.000 1.034 107 V CA 0.560 62.884 62.300 0.040 0.000 1.115 107 V CB 0.887 32.742 31.823 0.054 0.000 0.934 107 V HN 0.971 nan 8.190 nan 0.000 0.485 108 D N 2.990 123.411 120.400 0.035 0.000 2.323 108 D HA 0.004 4.645 4.640 0.001 0.000 0.218 108 D C 0.481 176.901 176.300 0.200 0.000 0.973 108 D CA 0.700 54.760 54.000 0.099 0.000 0.890 108 D CB 0.551 41.420 40.800 0.115 0.000 1.011 108 D HN 0.907 nan 8.370 nan 0.000 0.499 109 H N -1.694 117.446 119.070 0.117 0.000 3.081 109 H HA 0.277 4.833 4.556 0.001 0.000 0.322 109 H C -1.415 174.048 175.328 0.225 0.000 1.266 109 H CA -0.770 55.363 56.048 0.142 0.000 1.279 109 H CB 0.018 29.852 29.762 0.120 0.000 1.954 109 H HN -0.148 nan 8.280 nan 0.000 0.530 110 L N 2.071 123.478 121.223 0.306 0.000 2.325 110 L HA 0.475 4.815 4.340 0.001 0.000 0.279 110 L C -0.608 176.523 176.870 0.436 0.000 1.054 110 L CA -0.711 54.292 54.840 0.272 0.000 0.804 110 L CB 1.050 43.193 42.059 0.140 0.000 1.200 110 L HN 0.763 nan 8.230 nan 0.000 0.436 111 W N 2.131 123.527 121.300 0.160 0.000 3.083 111 W HA 0.862 5.522 4.660 0.000 0.000 0.333 111 W C -0.519 176.073 176.519 0.123 0.000 1.217 111 W CA -0.422 57.007 57.345 0.141 0.000 1.170 111 W CB 1.400 30.957 29.460 0.162 0.000 1.437 111 W HN 0.681 nan 8.180 nan 0.000 0.557 112 G N 0.359 109.214 108.800 0.092 0.000 2.348 112 G HA2 0.481 4.441 3.960 0.001 0.000 0.296 112 G HA3 0.481 4.441 3.960 0.001 0.000 0.296 112 G C -1.598 173.352 174.900 0.084 0.000 1.258 112 G CA -0.624 44.465 45.100 -0.019 0.000 0.868 112 G HN 0.627 nan 8.290 nan 0.000 0.488 113 T N -0.873 113.703 114.554 0.036 0.000 2.942 113 T HA 0.734 5.084 4.350 0.001 0.000 0.289 113 T C -1.325 173.379 174.700 0.007 0.000 1.044 113 T CA -0.358 61.764 62.100 0.038 0.000 1.023 113 T CB 1.861 70.752 68.868 0.039 0.000 1.123 113 T HN 1.207 nan 8.240 nan 0.000 0.512 114 V N 3.173 123.092 119.914 0.008 0.000 2.808 114 V HA 0.785 4.906 4.120 0.001 0.000 0.308 114 V C -1.628 174.450 176.094 -0.027 0.000 1.099 114 V CA -0.843 61.447 62.300 -0.017 0.000 0.920 114 V CB 1.604 33.427 31.823 -0.000 0.000 1.014 114 V HN 0.827 nan 8.190 nan 0.000 0.425 115 I N 2.653 123.191 120.570 -0.054 0.000 2.892 115 I HA 0.813 4.983 4.170 0.001 0.000 0.306 115 I C -0.598 175.476 176.117 -0.072 0.000 1.078 115 I CA -0.265 61.007 61.300 -0.047 0.000 1.032 115 I CB 1.822 39.801 38.000 -0.035 0.000 1.229 115 I HN 0.565 nan 8.210 nan 0.000 0.435 119 E N 2.694 122.912 120.200 0.029 0.000 2.380 119 E HA 0.365 4.716 4.350 0.001 0.000 0.281 119 E C -1.326 175.330 176.600 0.093 0.000 0.999 119 E CA -0.571 55.895 56.400 0.109 0.000 0.800 119 E CB 1.343 31.080 29.700 0.061 0.000 1.228 119 E HN 0.636 nan 8.360 nan 0.000 0.436 120 H N 0.000 119.065 119.070 -0.008 0.000 2.539 120 H HA 0.000 4.556 4.556 0.001 0.000 0.296 120 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 120 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 120 H HN 0.000 nan 8.280 nan 0.000 0.496