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 1qob_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATFKVTLINE AEGTKHEIEV PDDEYILDAA EEQGYDLPFS CRAGACSTCA DATA SEQUENCE GKLVSGTVDQ SKQSFLDDDQ IEAGYVLTCV AYPTSDVVIQ THKEEDLY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.266 177.584 -0.530 0.000 1.274 1 A CA 0.000 51.797 52.037 -0.400 0.000 0.836 1 A CB 0.000 18.667 19.000 -0.556 0.000 0.831 2 T N 1.513 115.734 114.554 -0.555 0.000 2.840 2 T HA 0.670 5.018 4.350 -0.002 0.000 0.287 2 T C -1.114 173.331 174.700 -0.424 0.000 0.991 2 T CA 0.001 61.866 62.100 -0.392 0.000 0.964 2 T CB 0.288 69.056 68.868 -0.167 0.000 0.954 2 T HN 0.386 nan 8.240 nan 0.000 0.438 3 F N 1.852 121.817 119.950 0.026 0.000 2.470 3 F HA 0.556 5.082 4.527 -0.002 0.000 0.329 3 F C 0.640 176.458 175.800 0.030 0.000 1.072 3 F CA -1.435 56.581 58.000 0.027 0.000 0.989 3 F CB 1.411 40.431 39.000 0.034 0.000 1.193 3 F HN 0.313 nan 8.300 nan 0.000 0.481 4 K N 1.977 122.525 120.400 0.247 0.000 2.276 4 K HA 0.573 4.892 4.320 -0.002 0.000 0.285 4 K C -1.596 175.075 176.600 0.119 0.000 1.062 4 K CA -0.226 56.147 56.287 0.143 0.000 0.918 4 K CB 0.626 33.187 32.500 0.102 0.000 1.055 4 K HN 0.510 nan 8.250 nan 0.000 0.477 5 V N 4.224 124.194 119.914 0.093 0.000 2.409 5 V HA 0.237 4.356 4.120 -0.002 0.000 0.291 5 V C -0.425 175.686 176.094 0.028 0.000 1.020 5 V CA -0.801 61.534 62.300 0.058 0.000 0.848 5 V CB 1.745 33.608 31.823 0.066 0.000 0.990 5 V HN 0.831 nan 8.190 nan 0.000 0.430 6 T N 6.872 121.430 114.554 0.007 0.000 2.749 6 T HA 0.560 4.909 4.350 -0.002 0.000 0.287 6 T C -0.214 174.467 174.700 -0.032 0.000 0.970 6 T CA -0.233 61.858 62.100 -0.015 0.000 0.980 6 T CB 0.486 69.344 68.868 -0.016 0.000 0.924 6 T HN 0.347 nan 8.240 nan 0.000 0.456 7 L N 4.851 126.041 121.223 -0.055 0.000 2.264 7 L HA 0.577 4.916 4.340 -0.002 0.000 0.289 7 L C -0.317 176.495 176.870 -0.096 0.000 1.044 7 L CA -0.695 54.111 54.840 -0.056 0.000 0.807 7 L CB 0.967 42.992 42.059 -0.056 0.000 1.192 7 L HN 0.515 nan 8.230 nan 0.000 0.425 8 I N 3.641 124.175 120.570 -0.059 0.000 2.418 8 I HA 0.244 4.413 4.170 -0.002 0.000 0.287 8 I C -0.190 175.907 176.117 -0.033 0.000 1.008 8 I CA -0.355 60.899 61.300 -0.077 0.000 1.104 8 I CB 1.869 39.834 38.000 -0.059 0.000 1.264 8 I HN 0.508 nan 8.210 nan 0.000 0.438 9 N N 6.045 124.706 118.700 -0.065 0.000 2.589 9 N HA 0.160 4.899 4.740 -0.002 0.000 0.232 9 N C 0.748 176.221 175.510 -0.061 0.000 1.015 9 N CA -0.050 52.977 53.050 -0.039 0.000 0.931 9 N CB 0.829 39.270 38.487 -0.076 0.000 1.150 9 N HN 0.563 nan 8.380 nan 0.000 0.512 10 E N 1.714 121.895 120.200 -0.033 0.000 2.118 10 E HA -0.196 4.152 4.350 -0.002 0.000 0.195 10 E C 1.351 177.928 176.600 -0.038 0.000 0.992 10 E CA 1.442 57.824 56.400 -0.031 0.000 0.804 10 E CB 0.161 29.854 29.700 -0.012 0.000 0.741 10 E HN 0.699 nan 8.360 nan 0.000 0.458 11 A N 1.125 123.915 122.820 -0.049 0.000 1.872 11 A HA -0.182 4.137 4.320 -0.002 0.000 0.214 11 A C 1.981 179.530 177.584 -0.059 0.000 1.187 11 A CA 1.369 53.374 52.037 -0.052 0.000 0.614 11 A CB -0.246 18.714 19.000 -0.066 0.000 0.826 11 A HN 0.055 nan 8.150 nan 0.000 0.442 12 E N -1.295 118.856 120.200 -0.081 0.000 2.358 12 E HA 0.211 4.560 4.350 -0.002 0.000 0.195 12 E C 1.113 177.683 176.600 -0.049 0.000 1.010 12 E CA 0.825 57.187 56.400 -0.063 0.000 0.856 12 E CB -0.131 29.528 29.700 -0.068 0.000 0.795 12 E HN 0.768 nan 8.360 nan 0.000 0.504 13 G N 0.886 109.651 108.800 -0.058 0.000 2.160 13 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.244 13 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.244 13 G C 0.297 175.149 174.900 -0.080 0.000 1.022 13 G CA 0.581 45.648 45.100 -0.056 0.000 0.741 13 G HN 0.379 nan 8.290 nan 0.000 0.508 14 T N -2.498 111.980 114.554 -0.127 0.000 2.945 14 T HA 0.744 5.093 4.350 -0.002 0.000 0.286 14 T C -0.376 174.118 174.700 -0.343 0.000 1.025 14 T CA -0.380 61.577 62.100 -0.238 0.000 1.039 14 T CB 2.879 71.571 68.868 -0.293 0.000 1.068 14 T HN 0.606 nan 8.240 nan 0.000 0.497 15 K N 1.606 121.748 120.400 -0.430 0.000 2.578 15 K HA 0.348 4.667 4.320 -0.002 0.000 0.250 15 K C -1.729 174.636 176.600 -0.391 0.000 0.955 15 K CA -0.659 55.420 56.287 -0.346 0.000 0.825 15 K CB 1.009 33.416 32.500 -0.155 0.000 1.151 15 K HN 0.964 nan 8.250 nan 0.000 0.432 16 H N 1.631 120.611 119.070 -0.150 0.000 2.538 16 H HA 0.300 4.854 4.556 -0.002 0.000 0.353 16 H C -1.091 174.115 175.328 -0.204 0.000 1.109 16 H CA -0.890 55.005 56.048 -0.255 0.000 1.192 16 H CB 2.174 31.502 29.762 -0.723 0.000 1.555 16 H HN 0.452 nan 8.280 nan 0.000 0.518 17 E N 3.233 123.447 120.200 0.024 0.000 2.171 17 E HA 0.397 4.746 4.350 -0.002 0.000 0.271 17 E C -0.544 176.096 176.600 0.066 0.000 0.916 17 E CA -0.652 55.767 56.400 0.030 0.000 0.774 17 E CB 1.865 31.596 29.700 0.052 0.000 1.128 17 E HN 0.464 nan 8.360 nan 0.000 0.403 18 I N -1.264 119.345 120.570 0.065 0.000 3.002 18 I HA 0.553 4.722 4.170 -0.002 0.000 0.310 18 I C -0.606 175.569 176.117 0.096 0.000 1.087 18 I CA -1.046 60.319 61.300 0.108 0.000 1.017 18 I CB 2.152 40.229 38.000 0.128 0.000 1.226 18 I HN 0.193 nan 8.210 nan 0.000 0.443 19 E N 3.447 123.704 120.200 0.095 0.000 2.133 19 E HA 0.509 4.857 4.350 -0.002 0.000 0.274 19 E C -1.139 175.514 176.600 0.088 0.000 0.930 19 E CA -0.598 55.851 56.400 0.081 0.000 0.770 19 E CB 2.639 32.371 29.700 0.054 0.000 1.104 19 E HN 0.472 nan 8.360 nan 0.000 0.403 20 V N 4.337 124.321 119.914 0.116 0.000 2.540 20 V HA 0.335 4.453 4.120 -0.002 0.000 0.302 20 V C -2.342 173.823 176.094 0.119 0.000 1.035 20 V CA -2.337 60.040 62.300 0.129 0.000 0.873 20 V CB 1.894 33.820 31.823 0.172 0.000 0.992 20 V HN 0.458 nan 8.190 nan 0.000 0.428 21 P HA 0.175 nan 4.420 nan 0.000 0.271 21 P C 0.095 177.453 177.300 0.096 0.000 1.218 21 P CA -0.234 62.877 63.100 0.018 0.000 0.780 21 P CB 0.569 32.269 31.700 0.000 0.000 0.901 22 D N 0.610 121.030 120.400 0.034 0.000 2.311 22 D HA -0.199 4.440 4.640 -0.002 0.000 0.212 22 D C 0.408 176.722 176.300 0.023 0.000 0.972 22 D CA 1.307 55.401 54.000 0.157 0.000 0.887 22 D CB -0.774 40.083 40.800 0.096 0.000 0.915 22 D HN 0.364 nan 8.370 nan 0.000 0.497 23 D N -0.797 119.577 120.400 -0.042 0.000 2.501 23 D HA 0.117 4.756 4.640 -0.002 0.000 0.226 23 D C -0.276 176.041 176.300 0.029 0.000 1.198 23 D CA -0.474 53.409 54.000 -0.194 0.000 0.830 23 D CB -0.402 40.290 40.800 -0.181 0.000 1.014 23 D HN 0.395 nan 8.370 nan 0.000 0.496 24 E N 0.139 120.463 120.200 0.207 0.000 2.222 24 E HA 0.249 4.598 4.350 -0.002 0.000 0.267 24 E C -0.908 175.775 176.600 0.138 0.000 0.884 24 E CA -0.818 55.651 56.400 0.115 0.000 0.764 24 E CB 1.255 30.992 29.700 0.063 0.000 1.169 24 E HN -0.134 nan 8.360 nan 0.000 0.413 25 Y N 2.982 123.294 120.300 0.020 0.000 2.480 25 Y HA 0.015 4.564 4.550 -0.002 0.000 0.338 25 Y C 1.548 177.419 175.900 -0.047 0.000 1.220 25 Y CA 0.059 58.059 58.100 -0.167 0.000 1.430 25 Y CB 0.295 38.627 38.460 -0.213 0.000 1.311 25 Y HN 0.620 nan 8.280 nan 0.000 0.575 26 I N 1.289 121.948 120.570 0.149 0.000 2.163 26 I HA -0.339 3.829 4.170 -0.002 0.000 0.243 26 I C 2.221 178.384 176.117 0.078 0.000 1.085 26 I CA 1.234 62.593 61.300 0.098 0.000 1.347 26 I CB -0.257 37.778 38.000 0.059 0.000 1.044 26 I HN 0.620 nan 8.210 nan 0.000 0.408 27 L N 1.020 122.271 121.223 0.046 0.000 1.989 27 L HA -0.277 4.061 4.340 -0.002 0.000 0.211 27 L C 1.927 178.811 176.870 0.023 0.000 1.071 27 L CA 2.132 56.980 54.840 0.014 0.000 0.749 27 L CB -0.824 41.198 42.059 -0.062 0.000 0.890 27 L HN 0.187 nan 8.230 nan 0.000 0.431 28 D N -0.047 120.378 120.400 0.042 0.000 2.123 28 D HA -0.188 4.451 4.640 -0.002 0.000 0.196 28 D C 2.205 178.533 176.300 0.047 0.000 0.992 28 D CA 1.674 55.693 54.000 0.032 0.000 0.833 28 D CB -0.411 40.427 40.800 0.062 0.000 0.954 28 D HN 0.527 nan 8.370 nan 0.000 0.455 29 A N 0.778 123.641 122.820 0.072 0.000 1.902 29 A HA 0.005 4.324 4.320 -0.002 0.000 0.217 29 A C 2.280 179.927 177.584 0.104 0.000 1.181 29 A CA 2.133 54.219 52.037 0.080 0.000 0.623 29 A CB -0.786 18.271 19.000 0.095 0.000 0.818 29 A HN 0.234 nan 8.150 nan 0.000 0.443 30 A N 0.046 122.939 122.820 0.121 0.000 1.858 30 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 30 A C 1.906 179.600 177.584 0.182 0.000 1.190 30 A CA 1.754 53.907 52.037 0.192 0.000 0.617 30 A CB -0.669 18.432 19.000 0.169 0.000 0.827 30 A HN 0.615 nan 8.150 nan 0.000 0.443 31 E N -0.280 119.986 120.200 0.109 0.000 2.085 31 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 31 E C 1.975 178.595 176.600 0.032 0.000 0.994 31 E CA 1.487 57.929 56.400 0.070 0.000 0.801 31 E CB -0.219 29.503 29.700 0.036 0.000 0.743 31 E HN 0.744 nan 8.360 nan 0.000 0.453 32 E N 0.584 120.804 120.200 0.033 0.000 2.204 32 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 32 E C 1.602 178.201 176.600 -0.001 0.000 0.990 32 E CA 0.767 57.175 56.400 0.013 0.000 0.821 32 E CB 0.041 29.753 29.700 0.020 0.000 0.750 32 E HN 0.283 nan 8.360 nan 0.000 0.477 33 Q N -0.861 118.955 119.800 0.026 0.000 2.365 33 Q HA 0.107 4.445 4.340 -0.002 0.000 0.203 33 Q C 0.678 176.545 176.000 -0.221 0.000 0.929 33 Q CA 0.360 56.163 55.803 0.001 0.000 0.948 33 Q CB 0.990 29.806 28.738 0.131 0.000 1.043 33 Q HN 0.379 nan 8.270 nan 0.000 0.505 34 G N 0.168 108.826 108.800 -0.236 0.000 2.159 34 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.227 34 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.227 34 G C -0.607 173.957 174.900 -0.560 0.000 0.986 34 G CA -0.470 44.376 45.100 -0.423 0.000 0.651 34 G HN 0.294 nan 8.290 nan 0.000 0.523 35 Y N 1.775 122.062 120.300 -0.022 0.000 2.345 35 Y HA 0.498 5.046 4.550 -0.002 0.000 0.331 35 Y C -0.084 175.842 175.900 0.044 0.000 0.959 35 Y CA -1.505 56.587 58.100 -0.013 0.000 1.204 35 Y CB 1.187 39.639 38.460 -0.013 0.000 1.135 35 Y HN 0.019 nan 8.280 nan 0.000 0.477 36 D N 4.427 124.941 120.400 0.190 0.000 2.304 36 D HA 0.401 5.040 4.640 -0.002 0.000 0.250 36 D C -0.338 176.080 176.300 0.197 0.000 1.107 36 D CA 0.147 54.254 54.000 0.177 0.000 0.885 36 D CB 1.486 42.368 40.800 0.137 0.000 1.192 36 D HN 0.450 nan 8.370 nan 0.000 0.436 37 L N 2.663 123.998 121.223 0.187 0.000 2.354 37 L HA 0.415 4.753 4.340 -0.002 0.000 0.264 37 L C -2.265 174.666 176.870 0.101 0.000 1.008 37 L CA -2.033 52.867 54.840 0.101 0.000 0.819 37 L CB 2.249 44.352 42.059 0.073 0.000 1.339 37 L HN 0.127 nan 8.230 nan 0.000 0.420 38 P HA 0.301 nan 4.420 nan 0.000 0.271 38 P C -1.191 176.143 177.300 0.056 0.000 1.218 38 P CA 0.129 63.179 63.100 -0.085 0.000 0.780 38 P CB 0.449 32.048 31.700 -0.168 0.000 0.901 39 F N -1.678 118.228 119.950 -0.072 0.000 2.770 39 F HA 0.612 5.139 4.527 -0.001 0.000 0.313 39 F C -0.060 175.701 175.800 -0.065 0.000 1.154 39 F CA -0.731 57.225 58.000 -0.074 0.000 0.923 39 F CB 0.464 39.426 39.000 -0.063 0.000 1.301 39 F HN 0.254 nan 8.300 nan 0.000 0.449 40 S N -0.084 115.698 115.700 0.136 0.000 4.207 40 S HA 0.058 4.526 4.470 -0.002 0.000 0.177 40 S C 1.727 176.420 174.600 0.155 0.000 0.981 40 S CA 0.723 58.944 58.200 0.036 0.000 1.097 40 S CB -0.558 62.609 63.200 -0.056 0.000 1.525 40 S HN 1.328 nan 8.310 nan 0.000 0.686 41 C N 3.001 122.340 119.300 0.065 0.000 2.440 41 C HA 0.395 4.854 4.460 -0.002 0.000 0.278 41 C C 1.516 176.529 174.990 0.038 0.000 1.295 41 C CA 1.043 60.083 59.018 0.038 0.000 1.738 41 C CB -1.684 26.046 27.740 -0.016 0.000 1.987 41 C HN 0.796 nan 8.230 nan 0.000 0.492 42 R N -0.340 120.175 120.500 0.025 0.000 3.953 42 R HA -0.205 4.134 4.340 -0.002 0.000 0.340 42 R C 0.656 176.895 176.300 -0.101 0.000 1.195 42 R CA 0.750 56.806 56.100 -0.073 0.000 0.929 42 R CB -2.171 28.059 30.300 -0.116 0.000 1.402 42 R HN 0.854 nan 8.270 nan 0.000 0.540 43 A N -0.487 122.287 122.820 -0.076 0.000 2.603 43 A HA 0.528 4.847 4.320 -0.002 0.000 0.277 43 A C 1.310 178.851 177.584 -0.071 0.000 1.158 43 A CA 0.783 52.779 52.037 -0.070 0.000 0.962 43 A CB 0.834 19.820 19.000 -0.023 0.000 1.189 43 A HN 0.775 nan 8.150 nan 0.000 0.552 44 G N -1.293 107.452 108.800 -0.093 0.000 2.155 44 G HA2 -0.011 3.947 3.960 -0.002 0.000 0.257 44 G HA3 -0.011 3.947 3.960 -0.002 0.000 0.257 44 G C 0.730 175.640 174.900 0.017 0.000 0.983 44 G CA 0.450 45.515 45.100 -0.058 0.000 0.676 44 G HN 1.728 nan 8.290 nan 0.000 0.528 45 A N -0.868 121.955 122.820 0.004 0.000 2.630 45 A HA 0.679 4.997 4.320 -0.002 0.000 0.290 45 A C 1.024 178.574 177.584 -0.056 0.000 1.267 45 A CA 1.126 53.202 52.037 0.065 0.000 0.950 45 A CB -0.505 18.528 19.000 0.055 0.000 1.144 45 A HN 2.026 nan 8.150 nan 0.000 0.527 46 C N -2.782 116.344 119.300 -0.289 0.000 3.316 46 C HA 0.794 5.253 4.460 -0.002 0.000 0.360 46 C C 1.109 175.569 174.990 -0.882 0.000 1.560 46 C CA 0.321 58.920 59.018 -0.698 0.000 1.229 46 C CB 1.197 28.736 27.740 -0.335 0.000 1.823 46 C HN 0.550 nan 8.230 nan 0.000 0.440 47 S N -0.974 114.275 115.700 -0.752 0.000 2.559 47 S HA 0.104 4.573 4.470 -0.002 0.000 0.226 47 S C 0.997 175.520 174.600 -0.127 0.000 1.000 47 S CA 0.741 58.731 58.200 -0.351 0.000 0.948 47 S CB -0.509 62.620 63.200 -0.119 0.000 0.870 47 S HN 0.917 nan 8.310 nan 0.000 0.497 48 T N 2.657 117.127 114.554 -0.140 0.000 2.653 48 T HA -0.187 4.162 4.350 -0.002 0.000 0.268 48 T C 1.940 176.611 174.700 -0.049 0.000 1.035 48 T CA 1.870 63.924 62.100 -0.077 0.000 1.154 48 T CB -1.005 67.813 68.868 -0.083 0.000 0.862 48 T HN 0.880 nan 8.240 nan 0.000 0.441 49 C N 1.921 121.199 119.300 -0.036 0.000 2.524 49 C HA 0.784 5.243 4.460 -0.002 0.000 0.301 49 C C 1.273 176.253 174.990 -0.017 0.000 1.296 49 C CA -1.742 57.263 59.018 -0.020 0.000 1.683 49 C CB -2.058 25.681 27.740 -0.001 0.000 1.764 49 C HN 0.497 nan 8.230 nan 0.000 0.597 50 A N 0.992 123.811 122.820 -0.001 0.000 2.565 50 A HA 0.516 4.834 4.320 -0.002 0.000 0.237 50 A C 0.737 178.372 177.584 0.084 0.000 1.053 50 A CA 1.081 53.151 52.037 0.054 0.000 0.755 50 A CB -0.360 18.673 19.000 0.055 0.000 0.980 50 A HN 1.168 nan 8.150 nan 0.000 0.506 51 G N 0.493 109.366 108.800 0.122 0.000 2.733 51 G HA2 0.585 4.544 3.960 -0.002 0.000 0.288 51 G HA3 0.585 4.544 3.960 -0.002 0.000 0.288 51 G C -1.049 173.910 174.900 0.099 0.000 1.373 51 G CA -0.683 44.475 45.100 0.097 0.000 0.895 51 G HN 0.814 nan 8.290 nan 0.000 0.479 52 K N 0.801 121.192 120.400 -0.014 0.000 2.463 52 K HA 0.482 4.801 4.320 -0.002 0.000 0.255 52 K C -0.508 175.995 176.600 -0.161 0.000 0.942 52 K CA -0.669 55.491 56.287 -0.210 0.000 0.814 52 K CB 1.490 33.788 32.500 -0.336 0.000 1.122 52 K HN 0.373 nan 8.250 nan 0.000 0.425 53 L N 4.544 125.662 121.223 -0.175 0.000 2.453 53 L HA 0.035 4.374 4.340 -0.002 0.000 0.272 53 L C 0.901 177.703 176.870 -0.114 0.000 1.182 53 L CA -0.186 54.584 54.840 -0.117 0.000 0.858 53 L CB 1.159 43.154 42.059 -0.107 0.000 1.120 53 L HN 0.621 nan 8.230 nan 0.000 0.474 54 V N 1.109 120.975 119.914 -0.080 0.000 2.908 54 V HA 0.086 4.204 4.120 -0.002 0.000 0.240 54 V C 0.557 176.616 176.094 -0.057 0.000 1.117 54 V CA 0.981 63.240 62.300 -0.068 0.000 1.133 54 V CB 0.955 32.746 31.823 -0.053 0.000 0.857 54 V HN 0.884 nan 8.190 nan 0.000 0.478 55 S N -1.348 114.320 115.700 -0.053 0.000 2.588 55 S HA 0.684 5.153 4.470 -0.002 0.000 0.269 55 S C -0.332 174.236 174.600 -0.053 0.000 1.157 55 S CA 0.232 58.404 58.200 -0.048 0.000 0.824 55 S CB 1.566 64.744 63.200 -0.037 0.000 1.126 55 S HN 1.774 nan 8.310 nan 0.000 0.464 56 G N 0.879 109.644 108.800 -0.057 0.000 2.757 56 G HA2 0.313 4.272 3.960 -0.002 0.000 0.638 56 G HA3 0.313 4.272 3.960 -0.002 0.000 0.638 56 G C -0.268 174.582 174.900 -0.085 0.000 1.344 56 G CA 0.013 45.066 45.100 -0.079 0.000 0.855 56 G HN 2.304 nan 8.290 nan 0.000 0.537 57 T N -2.786 111.699 114.554 -0.115 0.000 2.916 57 T HA 0.950 5.299 4.350 -0.002 0.000 0.292 57 T C 0.178 174.816 174.700 -0.103 0.000 1.055 57 T CA 0.054 62.098 62.100 -0.094 0.000 1.009 57 T CB 1.910 70.727 68.868 -0.085 0.000 1.118 57 T HN 2.327 nan 8.240 nan 0.000 0.497 58 V N -1.566 118.319 119.914 -0.049 0.000 3.130 58 V HA 0.849 4.968 4.120 -0.002 0.000 0.310 58 V C -1.672 174.444 176.094 0.036 0.000 1.158 58 V CA -1.070 61.224 62.300 -0.009 0.000 1.029 58 V CB 2.035 33.862 31.823 0.006 0.000 1.057 58 V HN 1.018 nan 8.190 nan 0.000 0.436 59 D N 1.926 122.389 120.400 0.105 0.000 2.453 59 D HA 0.399 5.038 4.640 -0.002 0.000 0.238 59 D C 0.100 176.495 176.300 0.159 0.000 1.088 59 D CA -0.144 53.946 54.000 0.151 0.000 0.854 59 D CB 1.552 42.488 40.800 0.227 0.000 1.076 59 D HN 0.850 nan 8.370 nan 0.000 0.533 60 Q N 2.001 121.853 119.800 0.086 0.000 2.155 60 Q HA 0.165 4.503 4.340 -0.002 0.000 0.273 60 Q C 0.753 176.781 176.000 0.047 0.000 0.857 60 Q CA -0.412 55.414 55.803 0.039 0.000 1.116 60 Q CB 0.373 29.112 28.738 0.001 0.000 1.209 60 Q HN 0.262 nan 8.270 nan 0.000 0.460 61 S N 1.343 117.096 115.700 0.089 0.000 2.407 61 S HA -0.249 4.219 4.470 -0.002 0.000 0.235 61 S C 1.623 176.262 174.600 0.065 0.000 1.036 61 S CA 1.320 59.567 58.200 0.080 0.000 1.013 61 S CB -0.272 62.986 63.200 0.096 0.000 0.820 61 S HN 0.468 nan 8.310 nan 0.000 0.476 62 K N 1.315 121.754 120.400 0.066 0.000 2.432 62 K HA 0.009 4.327 4.320 -0.002 0.000 0.196 62 K C 0.860 177.467 176.600 0.011 0.000 1.038 62 K CA 0.414 56.726 56.287 0.043 0.000 0.986 62 K CB -0.127 32.400 32.500 0.046 0.000 0.782 62 K HN 0.814 nan 8.250 nan 0.000 0.485 63 Q N 0.397 120.198 119.800 0.002 0.000 2.392 63 Q HA 0.021 4.359 4.340 -0.002 0.000 0.262 63 Q C 0.419 176.442 176.000 0.040 0.000 1.003 63 Q CA 0.448 56.258 55.803 0.011 0.000 0.888 63 Q CB 1.242 29.989 28.738 0.015 0.000 1.260 63 Q HN -0.011 nan 8.270 nan 0.000 0.435 64 S N 1.070 116.811 115.700 0.069 0.000 2.817 64 S HA 0.155 4.623 4.470 -0.002 0.000 0.262 64 S C 0.432 175.089 174.600 0.096 0.000 1.051 64 S CA -0.431 57.809 58.200 0.067 0.000 1.185 64 S CB -0.292 62.944 63.200 0.061 0.000 1.152 64 S HN 0.629 nan 8.310 nan 0.000 0.653 65 F N 2.442 122.384 119.950 -0.014 0.000 2.530 65 F HA 0.527 5.053 4.527 -0.002 0.000 0.292 65 F C 0.376 176.159 175.800 -0.028 0.000 1.109 65 F CA -0.206 57.785 58.000 -0.015 0.000 1.450 65 F CB 0.176 39.170 39.000 -0.010 0.000 1.114 65 F HN 0.072 nan 8.300 nan 0.000 0.560 66 L N 1.575 122.826 121.223 0.047 0.000 2.395 66 L HA 0.201 4.540 4.340 -0.002 0.000 0.269 66 L C -0.263 176.546 176.870 -0.102 0.000 1.133 66 L CA -0.859 53.959 54.840 -0.037 0.000 0.812 66 L CB 0.476 42.568 42.059 0.055 0.000 1.125 66 L HN 0.153 nan 8.230 nan 0.000 0.452 67 D N -0.345 119.977 120.400 -0.130 0.000 2.387 67 D HA 0.043 4.682 4.640 -0.002 0.000 0.251 67 D C 0.685 176.958 176.300 -0.047 0.000 1.141 67 D CA -0.614 53.323 54.000 -0.104 0.000 0.987 67 D CB 0.612 41.338 40.800 -0.125 0.000 1.116 67 D HN 0.604 nan 8.370 nan 0.000 0.491 68 D N 0.351 120.729 120.400 -0.036 0.000 2.158 68 D HA -0.250 4.389 4.640 -0.002 0.000 0.197 68 D C 0.692 176.991 176.300 -0.003 0.000 0.995 68 D CA 1.041 55.032 54.000 -0.015 0.000 0.846 68 D CB -0.226 40.565 40.800 -0.015 0.000 0.941 68 D HN 0.394 nan 8.370 nan 0.000 0.456 69 D N 0.899 121.292 120.400 -0.011 0.000 2.117 69 D HA -0.114 4.525 4.640 -0.002 0.000 0.198 69 D C 2.335 178.658 176.300 0.039 0.000 0.982 69 D CA 0.799 54.801 54.000 0.004 0.000 0.828 69 D CB -0.224 40.569 40.800 -0.012 0.000 0.967 69 D HN 0.418 nan 8.370 nan 0.000 0.464 70 Q N 0.192 120.012 119.800 0.032 0.000 2.084 70 Q HA -0.075 4.263 4.340 -0.002 0.000 0.202 70 Q C 2.484 178.592 176.000 0.181 0.000 0.978 70 Q CA 0.788 56.660 55.803 0.115 0.000 0.844 70 Q CB 0.012 28.749 28.738 -0.002 0.000 0.898 70 Q HN 0.326 nan 8.270 nan 0.000 0.426 71 I N 0.583 121.207 120.570 0.090 0.000 2.226 71 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 71 I C 2.424 178.568 176.117 0.046 0.000 1.100 71 I CA 1.152 62.495 61.300 0.072 0.000 1.374 71 I CB -0.235 37.788 38.000 0.038 0.000 1.057 71 I HN 0.302 nan 8.210 nan 0.000 0.413 72 E N 1.242 121.464 120.200 0.037 0.000 2.110 72 E HA -0.234 4.114 4.350 -0.002 0.000 0.193 72 E C 2.142 178.748 176.600 0.008 0.000 0.988 72 E CA 1.236 57.646 56.400 0.017 0.000 0.804 72 E CB -0.028 29.681 29.700 0.015 0.000 0.745 72 E HN 0.492 nan 8.360 nan 0.000 0.458 73 A N -0.269 122.576 122.820 0.041 0.000 2.216 73 A HA 0.098 4.417 4.320 -0.002 0.000 0.214 73 A C 1.753 179.250 177.584 -0.145 0.000 1.160 73 A CA 1.231 53.275 52.037 0.011 0.000 0.725 73 A CB -0.464 18.620 19.000 0.139 0.000 0.784 73 A HN 0.516 nan 8.150 nan 0.000 0.472 74 G N -3.076 105.648 108.800 -0.127 0.000 2.179 74 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 74 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 74 G C -0.006 174.721 174.900 -0.289 0.000 0.990 74 G CA 0.006 44.978 45.100 -0.213 0.000 0.646 74 G HN 0.384 nan 8.290 nan 0.000 0.517 75 Y N 0.100 120.393 120.300 -0.012 0.000 2.497 75 Y HA 0.471 5.020 4.550 -0.002 0.000 0.334 75 Y C 0.872 176.768 175.900 -0.006 0.000 1.199 75 Y CA -0.006 58.090 58.100 -0.008 0.000 1.425 75 Y CB 1.287 39.743 38.460 -0.006 0.000 1.291 75 Y HN 0.102 nan 8.280 nan 0.000 0.562 76 V N 4.364 124.368 119.914 0.150 0.000 2.841 76 V HA 0.308 4.427 4.120 -0.002 0.000 0.310 76 V C -0.652 175.478 176.094 0.061 0.000 1.090 76 V CA -1.199 61.144 62.300 0.072 0.000 0.930 76 V CB 2.221 34.055 31.823 0.018 0.000 1.014 76 V HN 0.511 nan 8.190 nan 0.000 0.425 77 L N 3.664 124.898 121.223 0.019 0.000 2.270 77 L HA 0.262 4.600 4.340 -0.002 0.000 0.286 77 L C 1.743 178.568 176.870 -0.075 0.000 1.059 77 L CA -0.225 54.602 54.840 -0.020 0.000 0.839 77 L CB 1.357 43.401 42.059 -0.027 0.000 1.221 77 L HN 0.988 nan 8.230 nan 0.000 0.431 78 T N -2.979 111.541 114.554 -0.057 0.000 2.897 78 T HA -0.217 4.132 4.350 -0.002 0.000 0.271 78 T C 1.787 176.398 174.700 -0.148 0.000 1.084 78 T CA 1.239 63.297 62.100 -0.071 0.000 1.123 78 T CB -0.549 68.302 68.868 -0.027 0.000 0.865 78 T HN 0.832 nan 8.240 nan 0.000 0.496 79 C N 1.591 120.775 119.300 -0.192 0.000 2.437 79 C HA 0.340 4.798 4.460 -0.002 0.000 0.283 79 C C 1.943 176.500 174.990 -0.721 0.000 1.424 79 C CA -0.032 58.796 59.018 -0.317 0.000 1.782 79 C CB -1.688 25.912 27.740 -0.234 0.000 1.833 79 C HN 0.611 nan 8.230 nan 0.000 0.532 80 V N -2.372 117.131 119.914 -0.684 0.000 3.111 80 V HA 0.721 4.839 4.120 -0.002 0.000 0.343 80 V C 0.344 176.075 176.094 -0.605 0.000 1.417 80 V CA 0.266 61.924 62.300 -1.069 0.000 1.142 80 V CB -0.955 30.524 31.823 -0.574 0.000 1.114 80 V HN 0.594 nan 8.190 nan 0.000 0.520 81 A N 0.371 122.978 122.820 -0.354 0.000 2.304 81 A HA 0.872 5.191 4.320 -0.002 0.000 0.323 81 A C -1.206 176.353 177.584 -0.042 0.000 1.195 81 A CA -0.491 51.467 52.037 -0.131 0.000 0.826 81 A CB 0.765 19.729 19.000 -0.060 0.000 1.184 81 A HN 0.443 nan 8.150 nan 0.000 0.496 82 Y N 2.807 123.228 120.300 0.202 0.000 2.342 82 Y HA 0.478 5.027 4.550 -0.002 0.000 0.334 82 Y C -2.056 173.890 175.900 0.075 0.000 1.067 82 Y CA -2.548 55.649 58.100 0.161 0.000 1.128 82 Y CB 1.425 39.959 38.460 0.125 0.000 1.200 82 Y HN 0.479 nan 8.280 nan 0.000 0.464 83 P HA 0.124 nan 4.420 nan 0.000 0.279 83 P C 0.330 177.525 177.300 -0.175 0.000 1.239 83 P CA -0.340 62.764 63.100 0.007 0.000 0.789 83 P CB 1.269 32.982 31.700 0.023 0.000 0.933 84 T N -2.166 112.151 114.554 -0.396 0.000 3.044 84 T HA 0.319 4.667 4.350 -0.002 0.000 0.260 84 T C 0.472 174.671 174.700 -0.835 0.000 1.019 84 T CA -0.003 61.834 62.100 -0.438 0.000 0.921 84 T CB -0.367 68.424 68.868 -0.130 0.000 1.053 84 T HN 0.599 nan 8.240 nan 0.000 0.533 85 S N -0.314 114.668 115.700 -1.197 0.000 2.655 85 S HA 0.482 4.950 4.470 -0.002 0.000 0.266 85 S C -2.144 172.078 174.600 -0.630 0.000 1.149 85 S CA -0.998 56.663 58.200 -0.898 0.000 0.818 85 S CB 0.674 63.684 63.200 -0.317 0.000 1.130 85 S HN 0.003 nan 8.310 nan 0.000 0.476 86 D N 0.403 120.718 120.400 -0.140 0.000 2.414 86 D HA 0.573 5.212 4.640 -0.002 0.000 0.242 86 D C -0.444 175.824 176.300 -0.053 0.000 1.129 86 D CA 0.341 54.353 54.000 0.020 0.000 0.885 86 D CB 1.101 41.946 40.800 0.075 0.000 1.198 86 D HN 0.503 nan 8.370 nan 0.000 0.437 87 V N 1.996 121.896 119.914 -0.024 0.000 3.007 87 V HA 0.457 4.576 4.120 -0.002 0.000 0.311 87 V C -0.380 175.704 176.094 -0.018 0.000 1.120 87 V CA -0.847 61.430 62.300 -0.038 0.000 0.980 87 V CB 2.558 34.351 31.823 -0.050 0.000 1.033 87 V HN 0.232 nan 8.190 nan 0.000 0.429 88 V N 4.650 124.547 119.914 -0.028 0.000 2.444 88 V HA 0.618 4.737 4.120 -0.002 0.000 0.294 88 V C -0.546 175.527 176.094 -0.035 0.000 1.022 88 V CA -0.437 61.846 62.300 -0.027 0.000 0.850 88 V CB 1.659 33.465 31.823 -0.029 0.000 0.992 88 V HN 0.720 nan 8.190 nan 0.000 0.426 89 I N 3.617 124.169 120.570 -0.030 0.000 2.656 89 I HA 0.507 4.676 4.170 -0.002 0.000 0.292 89 I C -0.722 175.384 176.117 -0.019 0.000 1.144 89 I CA -0.506 60.776 61.300 -0.030 0.000 1.038 89 I CB 2.494 40.481 38.000 -0.022 0.000 1.244 89 I HN 0.648 nan 8.210 nan 0.000 0.420 90 Q N 5.473 125.263 119.800 -0.018 0.000 2.279 90 Q HA 0.318 4.656 4.340 -0.002 0.000 0.256 90 Q C -0.053 175.976 176.000 0.047 0.000 0.937 90 Q CA -0.523 55.285 55.803 0.008 0.000 0.933 90 Q CB 1.480 30.219 28.738 0.001 0.000 1.189 90 Q HN 0.713 nan 8.270 nan 0.000 0.417 91 T N -1.670 112.937 114.554 0.089 0.000 2.849 91 T HA 0.207 4.556 4.350 -0.002 0.000 0.276 91 T C -0.007 174.832 174.700 0.230 0.000 0.971 91 T CA -0.602 61.579 62.100 0.134 0.000 0.949 91 T CB 0.371 69.343 68.868 0.173 0.000 1.093 91 T HN 0.829 nan 8.240 nan 0.000 0.545 92 H N -0.835 118.267 119.070 0.053 0.000 2.692 92 H HA -0.076 4.479 4.556 -0.002 0.000 0.316 92 H C 0.203 175.570 175.328 0.066 0.000 1.176 92 H CA 0.604 56.684 56.048 0.053 0.000 1.142 92 H CB -1.313 28.474 29.762 0.042 0.000 1.475 92 H HN 0.382 nan 8.280 nan 0.000 0.423 93 K N 0.458 120.954 120.400 0.160 0.000 2.397 93 K HA 0.039 4.357 4.320 -0.002 0.000 0.202 93 K C 1.704 178.374 176.600 0.117 0.000 1.022 93 K CA 0.500 56.892 56.287 0.174 0.000 1.141 93 K CB 0.438 33.098 32.500 0.267 0.000 0.857 93 K HN 0.699 nan 8.250 nan 0.000 0.514 94 E N 1.757 122.013 120.200 0.093 0.000 2.171 94 E HA -0.228 4.120 4.350 -0.002 0.000 0.197 94 E C 1.396 178.062 176.600 0.110 0.000 0.997 94 E CA 1.294 57.742 56.400 0.080 0.000 0.810 94 E CB 0.183 29.941 29.700 0.097 0.000 0.738 94 E HN 0.301 nan 8.360 nan 0.000 0.467 95 E N -0.048 120.222 120.200 0.117 0.000 2.160 95 E HA -0.191 4.157 4.350 -0.002 0.000 0.195 95 E C 1.139 177.778 176.600 0.065 0.000 0.991 95 E CA 1.288 57.765 56.400 0.129 0.000 0.810 95 E CB 0.031 29.790 29.700 0.099 0.000 0.742 95 E HN 0.375 nan 8.360 nan 0.000 0.466 96 D N -0.077 120.323 120.400 0.000 0.000 2.378 96 D HA -0.091 4.548 4.640 -0.002 0.000 0.222 96 D C 1.538 177.669 176.300 -0.282 0.000 0.980 96 D CA 0.534 54.487 54.000 -0.078 0.000 0.907 96 D CB 0.045 40.855 40.800 0.016 0.000 0.899 96 D HN 0.261 nan 8.370 nan 0.000 0.527 97 L N -1.012 119.982 121.223 -0.382 0.000 2.477 97 L HA 0.082 4.421 4.340 -0.002 0.000 0.220 97 L C 0.164 176.486 176.870 -0.914 0.000 1.106 97 L CA 0.336 54.772 54.840 -0.673 0.000 0.851 97 L CB 0.012 41.646 42.059 -0.709 0.000 0.994 97 L HN -0.028 nan 8.230 nan 0.000 0.462 98 Y N 0.000 120.278 120.300 -0.036 0.000 2.660 98 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 98 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 98 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 98 Y HN 0.000 nan 8.280 nan 0.000 0.758