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 1fav_1_A DATA FIRST_RESID 2 DATA SEQUENCE IEDKIEEILS KIYHIENEIA RIKKLIGEAR QLLSGIVQQQ NNLLRAIEAQ DATA SEQUENCE QHLLQLTVWG IKQLQARILA VERYLKDQ 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 2 I HA 0.000 nan 4.170 nan 0.000 0.000 2 I C 0.000 176.114 176.117 -0.005 0.000 0.000 2 I CA 0.000 61.298 61.300 -0.004 0.000 0.000 2 I CB 0.000 37.998 38.000 -0.004 0.000 0.000 3 E N 2.510 122.707 120.200 -0.005 0.000 1.977 3 E HA -0.247 4.103 4.350 0.000 0.000 0.201 3 E C 1.274 177.869 176.600 -0.008 0.000 0.976 3 E CA 2.112 58.508 56.400 -0.006 0.000 0.868 3 E CB -1.281 nan 29.700 nan 0.000 0.816 3 E HN 0.626 nan 8.360 nan 0.000 0.522 4 D N -0.147 120.249 120.400 -0.007 0.000 2.392 4 D HA -0.064 4.577 4.640 0.000 0.000 0.228 4 D C 1.574 177.869 176.300 -0.008 0.000 1.003 4 D CA 1.276 55.271 54.000 -0.008 0.000 0.917 4 D CB 0.232 41.028 40.800 -0.006 0.000 0.890 4 D HN 0.323 nan 8.370 nan 0.000 0.532 5 K N 1.722 122.118 120.400 -0.007 0.000 1.984 5 K HA -0.049 4.271 4.320 0.000 0.000 0.209 5 K C 1.886 178.481 176.600 -0.009 0.000 1.046 5 K CA 1.442 57.725 56.287 -0.006 0.000 0.934 5 K CB -0.764 31.733 32.500 -0.005 0.000 0.717 5 K HN 0.434 nan 8.250 nan 0.000 0.438 6 I N -1.863 118.701 120.570 -0.010 0.000 3.528 6 I HA 0.161 4.331 4.170 0.000 0.000 0.298 6 I C 1.448 177.555 176.117 -0.016 0.000 1.281 6 I CA 1.049 62.342 61.300 -0.011 0.000 1.269 6 I CB -0.490 37.504 38.000 -0.009 0.000 1.013 6 I HN 0.238 nan 8.210 nan 0.000 0.512 7 E N 1.690 121.880 120.200 -0.017 0.000 2.162 7 E HA -0.117 4.233 4.350 0.000 0.000 0.193 7 E C 2.075 178.658 176.600 -0.030 0.000 0.953 7 E CA 0.657 57.043 56.400 -0.023 0.000 0.849 7 E CB -0.559 nan 29.700 nan 0.000 0.810 7 E HN 0.710 nan 8.360 nan 0.000 0.470 8 E N 0.357 120.543 120.200 -0.023 0.000 2.118 8 E HA -0.160 4.190 4.350 0.000 0.000 0.195 8 E C 2.207 178.783 176.600 -0.040 0.000 0.992 8 E CA 1.335 57.719 56.400 -0.026 0.000 0.804 8 E CB -0.256 29.437 29.700 -0.012 0.000 0.741 8 E HN 0.602 nan 8.360 nan 0.000 0.458 9 I N 1.024 121.575 120.570 -0.030 0.000 2.099 9 I HA -0.335 3.835 4.170 0.000 0.000 0.239 9 I C 2.703 178.794 176.117 -0.043 0.000 1.066 9 I CA 1.027 62.309 61.300 -0.030 0.000 1.324 9 I CB -0.415 37.574 38.000 -0.018 0.000 1.037 9 I HN 0.156 nan 8.210 nan 0.000 0.401 10 L N 0.034 121.234 121.223 -0.038 0.000 2.051 10 L HA -0.301 4.039 4.340 0.000 0.000 0.214 10 L C 2.786 179.619 176.870 -0.062 0.000 1.076 10 L CA 1.711 56.530 54.840 -0.034 0.000 0.758 10 L CB -0.694 41.345 42.059 -0.032 0.000 0.890 10 L HN 0.320 nan 8.230 nan 0.000 0.433 11 S N -0.158 115.471 115.700 -0.119 0.000 2.348 11 S HA -0.213 4.257 4.470 0.000 0.000 0.221 11 S C 2.005 176.285 174.600 -0.534 0.000 1.033 11 S CA 1.473 59.509 58.200 -0.274 0.000 1.010 11 S CB -0.029 63.041 63.200 -0.216 0.000 0.891 11 S HN 0.325 nan 8.310 nan 0.000 0.442 12 K N 0.389 120.603 120.400 -0.310 0.000 2.063 12 K HA -0.048 4.272 4.320 0.000 0.000 0.208 12 K C 2.079 178.606 176.600 -0.121 0.000 1.048 12 K CA 1.703 57.866 56.287 -0.206 0.000 0.928 12 K CB -0.367 32.092 32.500 -0.069 0.000 0.713 12 K HN 0.444 nan 8.250 nan 0.000 0.442 13 I N 0.046 120.572 120.570 -0.073 0.000 2.286 13 I HA -0.291 3.879 4.170 0.000 0.000 0.248 13 I C 2.334 178.460 176.117 0.015 0.000 1.115 13 I CA 1.047 62.337 61.300 -0.017 0.000 1.392 13 I CB -0.225 37.776 38.000 0.002 0.000 1.065 13 I HN 0.165 nan 8.210 nan 0.000 0.418 14 Y N 1.691 121.929 120.300 -0.105 0.000 2.089 14 Y HA -0.334 4.216 4.550 -0.000 0.000 0.282 14 Y C 2.651 178.593 175.900 0.070 0.000 1.139 14 Y CA 1.930 60.014 58.100 -0.028 0.000 1.123 14 Y CB -0.865 37.579 38.460 -0.026 0.000 0.980 14 Y HN 0.229 nan 8.280 nan 0.000 0.493 15 H N -0.642 118.418 119.070 -0.016 0.000 2.353 15 H HA -0.229 4.327 4.556 0.001 0.000 0.298 15 H C 2.422 177.674 175.328 -0.127 0.000 1.103 15 H CA 1.454 57.446 56.048 -0.094 0.000 1.293 15 H CB -0.275 29.497 29.762 0.016 0.000 1.372 15 H HN 0.349 nan 8.280 nan 0.000 0.501 16 I N 1.201 121.797 120.570 0.043 0.000 2.099 16 I HA -0.282 3.888 4.170 0.000 0.000 0.239 16 I C 2.306 178.394 176.117 -0.048 0.000 1.066 16 I CA 1.551 62.851 61.300 -0.001 0.000 1.324 16 I CB -0.298 37.701 38.000 -0.002 0.000 1.037 16 I HN 0.369 nan 8.210 nan 0.000 0.401 17 E N 0.684 120.838 120.200 -0.077 0.000 2.171 17 E HA -0.240 4.111 4.350 0.000 0.000 0.197 17 E C 1.828 178.350 176.600 -0.129 0.000 0.997 17 E CA 1.214 57.559 56.400 -0.091 0.000 0.810 17 E CB -0.258 29.390 29.700 -0.087 0.000 0.738 17 E HN 0.532 nan 8.360 nan 0.000 0.467 18 N N 0.744 119.319 118.700 -0.208 0.000 2.188 18 N HA -0.130 4.610 4.740 0.000 0.000 0.184 18 N C 1.656 177.103 175.510 -0.105 0.000 1.018 18 N CA 0.844 53.774 53.050 -0.201 0.000 0.858 18 N CB -0.063 38.249 38.487 -0.291 0.000 0.989 18 N HN 0.169 nan 8.380 nan 0.000 0.426 19 E N 1.199 121.355 120.200 -0.074 0.000 2.072 19 E HA 0.004 4.354 4.350 0.000 0.000 0.191 19 E C 2.074 178.651 176.600 -0.037 0.000 0.985 19 E CA 0.371 56.745 56.400 -0.043 0.000 0.801 19 E CB -0.253 29.433 29.700 -0.022 0.000 0.750 19 E HN 0.433 nan 8.360 nan 0.000 0.452 20 I N 0.880 121.427 120.570 -0.038 0.000 3.001 20 I HA -0.152 4.018 4.170 0.000 0.000 0.268 20 I C 2.122 178.219 176.117 -0.032 0.000 1.267 20 I CA 0.423 61.705 61.300 -0.030 0.000 1.472 20 I CB -0.221 37.763 38.000 -0.026 0.000 1.089 20 I HN -0.030 nan 8.210 nan 0.000 0.468 21 A N 1.312 124.106 122.820 -0.044 0.000 1.843 21 A HA -0.128 4.192 4.320 0.000 0.000 0.213 21 A C 2.768 180.334 177.584 -0.030 0.000 1.202 21 A CA 1.737 53.750 52.037 -0.040 0.000 0.607 21 A CB -0.867 18.100 19.000 -0.055 0.000 0.847 21 A HN 0.330 nan 8.150 nan 0.000 0.445 22 R N 0.168 120.648 120.500 -0.032 0.000 2.096 22 R HA 0.029 4.369 4.340 0.000 0.000 0.235 22 R C 2.001 178.289 176.300 -0.019 0.000 1.127 22 R CA 1.657 57.742 56.100 -0.025 0.000 0.968 22 R CB -1.532 28.752 30.300 -0.026 0.000 0.861 22 R HN 0.642 nan 8.270 nan 0.000 0.440 23 I N 0.355 120.913 120.570 -0.020 0.000 2.361 23 I HA -0.234 3.937 4.170 0.000 0.000 0.251 23 I C 2.244 178.353 176.117 -0.013 0.000 1.133 23 I CA 1.484 62.775 61.300 -0.015 0.000 1.413 23 I CB -0.176 37.816 38.000 -0.015 0.000 1.073 23 I HN 0.329 nan 8.210 nan 0.000 0.424 24 K N 0.294 120.685 120.400 -0.015 0.000 2.525 24 K HA -0.109 4.211 4.320 0.000 0.000 0.192 24 K C 1.683 178.276 176.600 -0.011 0.000 1.029 24 K CA 0.537 56.816 56.287 -0.012 0.000 1.029 24 K CB 0.220 32.712 32.500 -0.013 0.000 0.814 24 K HN 0.037 nan 8.250 nan 0.000 0.503 25 K N 0.203 120.596 120.400 -0.012 0.000 2.367 25 K HA 0.130 4.450 4.320 0.000 0.000 0.198 25 K C 1.548 178.143 176.600 -0.009 0.000 1.132 25 K CA 0.062 56.343 56.287 -0.010 0.000 0.941 25 K CB 0.194 32.687 32.500 -0.011 0.000 1.052 25 K HN 0.001 nan 8.250 nan 0.000 0.507 26 L N 0.424 121.641 121.223 -0.010 0.000 2.141 26 L HA 0.052 4.393 4.340 0.000 0.000 0.209 26 L C 1.600 178.465 176.870 -0.008 0.000 1.094 26 L CA 1.314 56.149 54.840 -0.009 0.000 0.763 26 L CB -0.049 42.005 42.059 -0.010 0.000 0.908 26 L HN 0.143 nan 8.230 nan 0.000 0.437 27 I N -0.169 120.396 120.570 -0.008 0.000 2.830 27 I HA -0.113 4.057 4.170 0.000 0.000 0.263 27 I C 2.278 178.392 176.117 -0.006 0.000 1.230 27 I CA 0.867 62.163 61.300 -0.007 0.000 1.480 27 I CB -0.504 37.491 38.000 -0.007 0.000 1.095 27 I HN 0.424 nan 8.210 nan 0.000 0.455 28 G N 0.546 109.342 108.800 -0.007 0.000 2.404 28 G HA2 -0.166 3.794 3.960 0.000 0.000 0.213 28 G HA3 -0.166 3.794 3.960 0.000 0.000 0.213 28 G C 1.425 176.322 174.900 -0.006 0.000 1.189 28 G CA 0.245 45.342 45.100 -0.006 0.000 0.796 28 G HN 0.350 nan 8.290 nan 0.000 0.532 29 E N 0.838 121.035 120.200 -0.006 0.000 2.038 29 E HA -0.104 4.246 4.350 0.000 0.000 0.195 29 E C 2.511 179.108 176.600 -0.005 0.000 1.000 29 E CA 0.970 57.367 56.400 -0.005 0.000 0.803 29 E CB -0.241 29.456 29.700 -0.006 0.000 0.750 29 E HN 0.371 nan 8.360 nan 0.000 0.448 30 A N 1.043 123.860 122.820 -0.005 0.000 2.236 30 A HA -0.026 4.295 4.320 0.000 0.000 0.214 30 A C 1.753 179.334 177.584 -0.005 0.000 1.287 30 A CA 0.320 52.354 52.037 -0.005 0.000 0.909 30 A CB -0.183 18.814 19.000 -0.005 0.000 0.839 30 A HN -0.020 nan 8.150 nan 0.000 0.486 31 R N -0.368 120.129 120.500 -0.005 0.000 2.435 31 R HA 0.023 4.364 4.340 0.000 0.000 0.221 31 R C 1.644 177.941 176.300 -0.004 0.000 0.885 31 R CA 1.192 57.289 56.100 -0.005 0.000 1.018 31 R CB -0.088 30.209 30.300 -0.005 0.000 1.259 31 R HN 0.796 nan 8.270 nan 0.000 0.597 32 Q N -0.121 119.676 119.800 -0.005 0.000 2.302 32 Q HA -0.014 4.327 4.340 0.000 0.000 0.202 32 Q C 1.886 177.883 176.000 -0.005 0.000 0.936 32 Q CA 0.578 56.378 55.803 -0.004 0.000 0.886 32 Q CB -0.281 28.454 28.738 -0.004 0.000 0.986 32 Q HN 0.119 nan 8.270 nan 0.000 0.487 33 L N 0.920 122.141 121.223 -0.005 0.000 2.005 33 L HA -0.079 4.261 4.340 0.000 0.000 0.207 33 L C 2.084 178.952 176.870 -0.005 0.000 1.072 33 L CA 1.360 56.197 54.840 -0.005 0.000 0.744 33 L CB -0.651 41.405 42.059 -0.005 0.000 0.895 33 L HN 0.249 nan 8.230 nan 0.000 0.433 34 L N -0.629 120.592 121.223 -0.004 0.000 2.081 34 L HA -0.221 4.120 4.340 0.000 0.000 0.212 34 L C 2.797 179.664 176.870 -0.004 0.000 1.080 34 L CA 2.018 56.855 54.840 -0.004 0.000 0.754 34 L CB -0.889 41.168 42.059 -0.004 0.000 0.893 34 L HN 0.565 nan 8.230 nan 0.000 0.433 35 S N -0.916 114.782 115.700 -0.005 0.000 2.343 35 S HA -0.143 4.327 4.470 0.000 0.000 0.219 35 S C 2.105 176.702 174.600 -0.005 0.000 1.033 35 S CA 1.327 59.525 58.200 -0.005 0.000 1.014 35 S CB -0.805 62.392 63.200 -0.005 0.000 0.915 35 S HN 0.549 nan 8.310 nan 0.000 0.435 36 G N 1.244 110.041 108.800 -0.005 0.000 2.462 36 G HA2 -0.099 3.861 3.960 0.000 0.000 0.220 36 G HA3 -0.099 3.861 3.960 0.000 0.000 0.220 36 G C 1.440 176.337 174.900 -0.006 0.000 1.121 36 G CA 0.810 45.907 45.100 -0.005 0.000 0.758 36 G HN 0.576 nan 8.290 nan 0.000 0.559 37 I N 0.465 121.032 120.570 -0.005 0.000 2.315 37 I HA -0.137 4.033 4.170 0.000 0.000 0.248 37 I C 2.563 178.677 176.117 -0.006 0.000 1.117 37 I CA 0.620 61.916 61.300 -0.005 0.000 1.404 37 I CB -0.023 37.974 38.000 -0.005 0.000 1.071 37 I HN 0.042 nan 8.210 nan 0.000 0.419 38 V N 0.033 119.944 119.914 -0.005 0.000 2.871 38 V HA -0.213 3.907 4.120 0.000 0.000 0.256 38 V C 2.250 178.340 176.094 -0.006 0.000 1.082 38 V CA 1.326 63.623 62.300 -0.006 0.000 1.105 38 V CB -0.559 31.261 31.823 -0.005 0.000 0.713 38 V HN 0.488 nan 8.190 nan 0.000 0.473 39 Q N -0.294 119.502 119.800 -0.007 0.000 2.269 39 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 39 Q C 2.295 178.290 176.000 -0.009 0.000 0.946 39 Q CA 1.011 56.810 55.803 -0.008 0.000 0.877 39 Q CB 0.153 28.887 28.738 -0.008 0.000 0.963 39 Q HN 0.701 nan 8.270 nan 0.000 0.472 40 Q N -0.221 119.574 119.800 -0.008 0.000 2.123 40 Q HA -0.142 4.198 4.340 0.000 0.000 0.199 40 Q C 1.981 177.975 176.000 -0.009 0.000 0.966 40 Q CA 0.766 56.563 55.803 -0.009 0.000 0.845 40 Q CB 0.240 28.974 28.738 -0.008 0.000 0.907 40 Q HN 0.394 nan 8.270 nan 0.000 0.439 41 Q N 0.359 120.154 119.800 -0.008 0.000 2.152 41 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 41 Q C 1.744 177.739 176.000 -0.009 0.000 0.985 41 Q CA 1.618 57.417 55.803 -0.008 0.000 0.863 41 Q CB -0.234 28.500 28.738 -0.006 0.000 0.904 41 Q HN 0.361 nan 8.270 nan 0.000 0.422 42 N N 0.911 119.605 118.700 -0.010 0.000 2.142 42 N HA -0.128 4.612 4.740 0.000 0.000 0.186 42 N C 1.412 176.913 175.510 -0.015 0.000 1.023 42 N CA 1.189 54.232 53.050 -0.012 0.000 0.852 42 N CB -0.065 38.415 38.487 -0.012 0.000 0.998 42 N HN 0.182 nan 8.380 nan 0.000 0.424 43 N N 0.230 118.921 118.700 -0.015 0.000 2.043 43 N HA -0.140 4.600 4.740 0.000 0.000 0.193 43 N C 1.532 177.031 175.510 -0.018 0.000 1.037 43 N CA 0.934 53.974 53.050 -0.018 0.000 0.851 43 N CB -0.526 37.951 38.487 -0.015 0.000 1.027 43 N HN 0.195 nan 8.380 nan 0.000 0.422 44 L N 1.279 122.494 121.223 -0.014 0.000 2.012 44 L HA -0.139 4.201 4.340 0.000 0.000 0.210 44 L C 2.424 179.285 176.870 -0.014 0.000 1.073 44 L CA 1.055 55.887 54.840 -0.013 0.000 0.748 44 L CB -1.208 40.845 42.059 -0.010 0.000 0.891 44 L HN 0.169 nan 8.230 nan 0.000 0.431 45 L N -0.444 120.771 121.223 -0.013 0.000 1.990 45 L HA -0.264 4.076 4.340 0.000 0.000 0.213 45 L C 2.700 179.558 176.870 -0.020 0.000 1.072 45 L CA 1.802 56.634 54.840 -0.013 0.000 0.755 45 L CB -0.489 41.563 42.059 -0.011 0.000 0.889 45 L HN 0.165 nan 8.230 nan 0.000 0.432 46 R N -0.414 120.070 120.500 -0.026 0.000 2.091 46 R HA -0.169 4.172 4.340 0.000 0.000 0.238 46 R C 2.294 178.566 176.300 -0.048 0.000 1.136 46 R CA 1.429 57.505 56.100 -0.041 0.000 0.959 46 R CB -0.765 29.510 30.300 -0.042 0.000 0.856 46 R HN 0.612 nan 8.270 nan 0.000 0.437 47 A N 1.130 123.929 122.820 -0.035 0.000 1.877 47 A HA -0.144 4.176 4.320 0.000 0.000 0.216 47 A C 2.159 179.726 177.584 -0.027 0.000 1.186 47 A CA 1.253 53.271 52.037 -0.032 0.000 0.620 47 A CB -0.507 18.479 19.000 -0.023 0.000 0.822 47 A HN 0.204 nan 8.150 nan 0.000 0.443 48 I N -0.254 120.304 120.570 -0.019 0.000 2.335 48 I HA -0.267 3.903 4.170 0.000 0.000 0.251 48 I C 2.476 178.592 176.117 -0.002 0.000 1.129 48 I CA 1.506 62.801 61.300 -0.010 0.000 1.402 48 I CB -0.402 37.594 38.000 -0.006 0.000 1.069 48 I HN 0.482 nan 8.210 nan 0.000 0.424 49 E N 0.905 121.097 120.200 -0.013 0.000 2.046 49 E HA -0.169 4.181 4.350 0.000 0.000 0.190 49 E C 2.393 178.982 176.600 -0.017 0.000 0.982 49 E CA 1.216 57.618 56.400 0.004 0.000 0.800 49 E CB -0.163 29.513 29.700 -0.040 0.000 0.756 49 E HN 0.489 nan 8.360 nan 0.000 0.449 50 A N 1.516 124.277 122.820 -0.098 0.000 1.883 50 A HA -0.300 4.020 4.320 0.000 0.000 0.217 50 A C 2.141 179.717 177.584 -0.014 0.000 1.186 50 A CA 1.821 53.786 52.037 -0.120 0.000 0.624 50 A CB -0.624 18.315 19.000 -0.102 0.000 0.822 50 A HN 0.184 nan 8.150 nan 0.000 0.444 51 Q N -1.441 118.354 119.800 -0.008 0.000 2.030 51 Q HA -0.296 4.044 4.340 0.000 0.000 0.204 51 Q C 2.363 178.371 176.000 0.014 0.000 0.986 51 Q CA 2.137 57.940 55.803 -0.000 0.000 0.843 51 Q CB -0.194 28.540 28.738 -0.006 0.000 0.904 51 Q HN 0.678 nan 8.270 nan 0.000 0.420 52 Q N -0.424 119.394 119.800 0.030 0.000 2.135 52 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 52 Q C 1.581 177.579 176.000 -0.004 0.000 0.981 52 Q CA 1.817 57.629 55.803 0.014 0.000 0.856 52 Q CB -0.253 28.502 28.738 0.028 0.000 0.902 52 Q HN 0.579 nan 8.270 nan 0.000 0.425 53 H N -1.223 117.785 119.070 -0.103 0.000 2.353 53 H HA -0.123 4.433 4.556 0.000 0.000 0.300 53 H C 1.664 176.896 175.328 -0.161 0.000 1.090 53 H CA 1.429 57.395 56.048 -0.138 0.000 1.327 53 H CB 0.175 29.875 29.762 -0.104 0.000 1.383 53 H HN 0.259 nan 8.280 nan 0.000 0.508 54 L N 0.869 122.100 121.223 0.014 0.000 2.395 54 L HA -0.018 4.322 4.340 0.000 0.000 0.218 54 L C 2.067 178.895 176.870 -0.071 0.000 1.130 54 L CA 0.913 55.732 54.840 -0.036 0.000 0.826 54 L CB -0.403 41.648 42.059 -0.014 0.000 0.941 54 L HN 0.177 nan 8.230 nan 0.000 0.451 55 L N -1.207 119.971 121.223 -0.075 0.000 2.162 55 L HA -0.080 4.260 4.340 0.000 0.000 0.205 55 L C 2.276 179.061 176.870 -0.142 0.000 1.086 55 L CA 0.645 55.437 54.840 -0.079 0.000 0.778 55 L CB -0.035 41.993 42.059 -0.053 0.000 0.928 55 L HN 0.334 nan 8.230 nan 0.000 0.446 56 Q N 0.065 119.722 119.800 -0.238 0.000 2.437 56 Q HA -0.126 4.214 4.340 0.000 0.000 0.210 56 Q C 1.752 177.367 176.000 -0.641 0.000 0.972 56 Q CA 1.435 56.989 55.803 -0.413 0.000 0.903 56 Q CB -0.109 28.316 28.738 -0.522 0.000 0.967 56 Q HN 0.557 nan 8.270 nan 0.000 0.486 57 L N -1.016 119.958 121.223 -0.414 0.000 2.253 57 L HA 0.008 4.349 4.340 0.000 0.000 0.205 57 L C 2.331 179.171 176.870 -0.049 0.000 1.078 57 L CA 1.231 55.895 54.840 -0.294 0.000 0.805 57 L CB -0.663 41.282 42.059 -0.189 0.000 0.963 57 L HN 0.319 nan 8.230 nan 0.000 0.459 58 T N -2.650 111.878 114.554 -0.043 0.000 2.708 58 T HA -0.139 4.212 4.350 0.000 0.000 0.266 58 T C 1.844 176.578 174.700 0.057 0.000 1.037 58 T CA 1.215 63.324 62.100 0.015 0.000 1.146 58 T CB -0.789 68.079 68.868 -0.000 0.000 0.865 58 T HN 0.035 nan 8.240 nan 0.000 0.435 59 V N -0.259 119.681 119.914 0.044 0.000 2.392 59 V HA -0.146 3.974 4.120 0.000 0.000 0.249 59 V C 2.510 178.743 176.094 0.233 0.000 1.059 59 V CA 1.646 64.007 62.300 0.102 0.000 1.051 59 V CB -0.936 30.933 31.823 0.077 0.000 0.658 59 V HN 0.542 nan 8.190 nan 0.000 0.455 60 W N 0.707 122.001 121.300 -0.010 0.000 2.378 60 W HA 0.020 4.680 4.660 0.000 0.000 0.313 60 W C 2.636 179.150 176.519 -0.007 0.000 1.197 60 W CA 1.290 58.628 57.345 -0.010 0.000 1.304 60 W CB -1.518 27.934 29.460 -0.014 0.000 1.148 60 W HN 0.295 nan 8.180 nan 0.000 0.494 61 G N 0.235 109.181 108.800 0.244 0.000 2.442 61 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 61 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 61 G C 1.537 176.490 174.900 0.088 0.000 1.141 61 G CA 1.253 46.433 45.100 0.133 0.000 0.763 61 G HN 0.240 nan 8.290 nan 0.000 0.554 62 I N -0.043 120.580 120.570 0.088 0.000 2.546 62 I HA -0.069 4.101 4.170 0.000 0.000 0.255 62 I C 2.666 178.814 176.117 0.052 0.000 1.163 62 I CA 0.692 62.028 61.300 0.060 0.000 1.457 62 I CB -0.036 37.996 38.000 0.054 0.000 1.092 62 I HN -0.015 nan 8.210 nan 0.000 0.434 63 K N 0.691 121.131 120.400 0.067 0.000 2.097 63 K HA -0.137 4.184 4.320 0.000 0.000 0.205 63 K C 2.043 178.648 176.600 0.009 0.000 1.050 63 K CA 1.346 57.655 56.287 0.036 0.000 0.938 63 K CB -0.171 32.351 32.500 0.036 0.000 0.718 63 K HN 0.474 nan 8.250 nan 0.000 0.442 64 Q N 0.246 120.053 119.800 0.011 0.000 2.187 64 Q HA 0.045 4.385 4.340 0.000 0.000 0.199 64 Q C 2.253 178.255 176.000 0.003 0.000 0.957 64 Q CA 0.419 56.218 55.803 -0.005 0.000 0.857 64 Q CB 0.101 28.835 28.738 -0.006 0.000 0.929 64 Q HN 0.208 nan 8.270 nan 0.000 0.453 65 L N 0.693 121.926 121.223 0.016 0.000 1.994 65 L HA -0.272 4.068 4.340 0.000 0.000 0.208 65 L C 2.435 179.311 176.870 0.010 0.000 1.071 65 L CA 1.474 56.322 54.840 0.014 0.000 0.745 65 L CB -0.379 41.693 42.059 0.020 0.000 0.892 65 L HN 0.312 nan 8.230 nan 0.000 0.431 66 Q N -0.752 119.056 119.800 0.012 0.000 2.197 66 Q HA -0.299 4.042 4.340 0.000 0.000 0.211 66 Q C 2.204 178.206 176.000 0.005 0.000 0.993 66 Q CA 1.957 57.766 55.803 0.010 0.000 0.883 66 Q CB -0.272 28.472 28.738 0.010 0.000 0.916 66 Q HN 0.623 nan 8.270 nan 0.000 0.418 67 A N 0.685 123.504 122.820 -0.001 0.000 1.874 67 A HA -0.112 4.208 4.320 0.000 0.000 0.214 67 A C 1.979 179.560 177.584 -0.005 0.000 1.189 67 A CA 0.712 52.746 52.037 -0.006 0.000 0.615 67 A CB -0.279 18.711 19.000 -0.017 0.000 0.830 67 A HN 0.137 nan 8.150 nan 0.000 0.443 68 R N -0.516 119.980 120.500 -0.006 0.000 2.096 68 R HA -0.137 4.203 4.340 0.000 0.000 0.240 68 R C 1.977 178.276 176.300 -0.002 0.000 1.139 68 R CA 1.549 57.644 56.100 -0.008 0.000 0.952 68 R CB -0.660 29.636 30.300 -0.007 0.000 0.854 68 R HN 0.517 nan 8.270 nan 0.000 0.436 69 I N 0.897 121.470 120.570 0.005 0.000 2.286 69 I HA -0.213 3.957 4.170 0.000 0.000 0.245 69 I C 2.114 178.242 176.117 0.018 0.000 1.104 69 I CA 0.911 62.218 61.300 0.012 0.000 1.397 69 I CB -0.441 37.566 38.000 0.012 0.000 1.072 69 I HN 0.099 nan 8.210 nan 0.000 0.417 70 L N 1.165 122.397 121.223 0.015 0.000 2.217 70 L HA -0.007 4.333 4.340 0.000 0.000 0.211 70 L C 2.438 179.326 176.870 0.029 0.000 1.107 70 L CA 1.815 56.667 54.840 0.020 0.000 0.783 70 L CB -0.733 41.334 42.059 0.013 0.000 0.919 70 L HN 0.203 nan 8.230 nan 0.000 0.442 71 A N -1.643 121.190 122.820 0.023 0.000 1.968 71 A HA -0.054 4.266 4.320 0.000 0.000 0.217 71 A C 2.210 179.829 177.584 0.058 0.000 1.169 71 A CA 1.472 53.527 52.037 0.030 0.000 0.638 71 A CB -0.712 18.289 19.000 0.002 0.000 0.812 71 A HN 0.234 nan 8.150 nan 0.000 0.446 72 V N 0.316 120.256 119.914 0.044 0.000 2.379 72 V HA -0.229 3.891 4.120 0.000 0.000 0.245 72 V C 2.373 178.548 176.094 0.134 0.000 1.044 72 V CA 2.158 64.502 62.300 0.073 0.000 1.036 72 V CB -0.745 31.099 31.823 0.036 0.000 0.664 72 V HN 0.630 nan 8.190 nan 0.000 0.453 73 E N -0.207 120.042 120.200 0.082 0.000 2.072 73 E HA -0.233 4.117 4.350 0.000 0.000 0.191 73 E C 2.444 179.084 176.600 0.067 0.000 0.985 73 E CA 1.040 57.479 56.400 0.066 0.000 0.801 73 E CB -0.147 29.577 29.700 0.039 0.000 0.750 73 E HN 0.365 nan 8.360 nan 0.000 0.452 74 R N 0.484 121.028 120.500 0.073 0.000 2.088 74 R HA -0.182 4.159 4.340 0.000 0.000 0.232 74 R C 2.170 178.517 176.300 0.078 0.000 1.136 74 R CA 1.616 57.754 56.100 0.062 0.000 0.926 74 R CB -1.100 29.238 30.300 0.063 0.000 0.837 74 R HN 0.265 nan 8.270 nan 0.000 0.429 75 Y N 1.142 121.440 120.300 -0.003 0.000 2.096 75 Y HA -0.290 4.260 4.550 0.000 0.000 0.278 75 Y C 1.631 177.530 175.900 -0.002 0.000 1.192 75 Y CA 2.020 60.118 58.100 -0.002 0.000 1.143 75 Y CB -0.424 38.034 38.460 -0.002 0.000 0.963 75 Y HN 0.048 nan 8.280 nan 0.000 0.505 76 L N -0.090 121.104 121.223 -0.048 0.000 2.362 76 L HA -0.158 4.183 4.340 0.000 0.000 0.219 76 L C 2.072 178.868 176.870 -0.124 0.000 1.134 76 L CA 1.287 56.045 54.840 -0.135 0.000 0.807 76 L CB -0.442 41.630 42.059 0.021 0.000 0.927 76 L HN 0.229 nan 8.230 nan 0.000 0.447 77 K N -0.615 119.736 120.400 -0.082 0.000 2.356 77 K HA -0.017 4.303 4.320 0.000 0.000 0.195 77 K C 1.102 177.651 176.600 -0.085 0.000 1.037 77 K CA 0.328 56.578 56.287 -0.062 0.000 1.014 77 K CB 0.236 32.720 32.500 -0.026 0.000 0.815 77 K HN 0.200 nan 8.250 nan 0.000 0.507 78 D N 0.376 120.699 120.400 -0.129 0.000 2.249 78 D HA -0.020 4.621 4.640 0.000 0.000 0.205 78 D C 0.604 176.804 176.300 -0.167 0.000 0.962 78 D CA 0.767 54.692 54.000 -0.126 0.000 0.860 78 D CB 0.524 41.255 40.800 -0.115 0.000 0.955 78 D HN 0.136 nan 8.370 nan 0.000 0.505 79 Q N 0.000 119.644 119.800 -0.260 0.000 2.315 79 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 79 Q CA 0.000 55.658 55.803 -0.241 0.000 1.022 79 Q CB 0.000 28.642 28.738 -0.160 0.000 1.108 79 Q HN 0.000 nan 8.270 nan 0.000 0.481