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 2uuz_1_A DATA FIRST_RESID 49 DATA SEQUENCE RLEAQSWARH YQQLAREEKE AELADDMEKG IPQHLFESLC IDHLQRHGAS DATA SEQUENCE KKSITRAFDD DVEFQERMAE HIRYMVETIA HHQVDIDSEV 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 49 R HA 0.000 nan 4.340 nan 0.000 0.208 49 R C 0.000 176.323 176.300 0.039 0.000 0.893 49 R CA 0.000 56.114 56.100 0.024 0.000 0.921 49 R CB 0.000 30.312 30.300 0.020 0.000 0.687 50 L N 0.833 122.077 121.223 0.035 0.000 2.362 50 L HA 0.183 4.522 4.340 -0.002 0.000 0.219 50 L C 1.541 178.445 176.870 0.057 0.000 1.134 50 L CA 1.808 56.673 54.840 0.042 0.000 0.807 50 L CB -0.391 41.686 42.059 0.030 0.000 0.927 50 L HN 0.210 nan 8.230 nan 0.000 0.447 51 E N 0.051 120.286 120.200 0.059 0.000 2.276 51 E HA 0.143 4.492 4.350 -0.002 0.000 0.193 51 E C 2.231 178.908 176.600 0.129 0.000 0.983 51 E CA 0.612 57.060 56.400 0.081 0.000 0.861 51 E CB 0.089 29.822 29.700 0.056 0.000 0.817 51 E HN 0.592 nan 8.360 nan 0.000 0.485 52 A N 1.179 124.058 122.820 0.097 0.000 2.016 52 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 52 A C 2.031 179.734 177.584 0.197 0.000 1.162 52 A CA 1.186 53.288 52.037 0.109 0.000 0.662 52 A CB -0.322 18.699 19.000 0.035 0.000 0.812 52 A HN 0.359 nan 8.150 nan 0.000 0.450 53 Q N -0.219 119.673 119.800 0.153 0.000 2.212 53 Q HA -0.065 4.274 4.340 -0.002 0.000 0.199 53 Q C 1.972 178.071 176.000 0.166 0.000 0.950 53 Q CA 1.503 57.397 55.803 0.152 0.000 0.863 53 Q CB -0.575 28.219 28.738 0.094 0.000 0.944 53 Q HN 0.589 nan 8.270 nan 0.000 0.465 54 S N -0.062 115.728 115.700 0.150 0.000 2.383 54 S HA -0.182 4.287 4.470 -0.002 0.000 0.227 54 S C 1.519 176.219 174.600 0.166 0.000 1.026 54 S CA 0.647 58.916 58.200 0.114 0.000 0.981 54 S CB -0.837 62.407 63.200 0.073 0.000 0.818 54 S HN 0.654 nan 8.310 nan 0.000 0.472 55 W N 2.504 123.851 121.300 0.079 0.000 2.354 55 W HA 0.040 4.698 4.660 -0.003 0.000 0.315 55 W C 2.658 179.279 176.519 0.171 0.000 1.206 55 W CA 1.610 59.030 57.345 0.125 0.000 1.290 55 W CB -0.574 28.935 29.460 0.081 0.000 1.152 55 W HN 0.353 nan 8.180 nan 0.000 0.489 56 A N 0.707 123.886 122.820 0.599 0.000 1.908 56 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 56 A C 1.925 179.601 177.584 0.153 0.000 1.181 56 A CA 2.015 54.329 52.037 0.462 0.000 0.627 56 A CB -0.800 18.419 19.000 0.365 0.000 0.818 56 A HN 0.430 nan 8.150 nan 0.000 0.445 57 R N -1.713 118.857 120.500 0.116 0.000 2.092 57 R HA -0.112 4.227 4.340 -0.002 0.000 0.231 57 R C 2.275 178.594 176.300 0.032 0.000 1.119 57 R CA 1.388 57.520 56.100 0.054 0.000 0.970 57 R CB -0.541 29.791 30.300 0.055 0.000 0.864 57 R HN 0.842 nan 8.270 nan 0.000 0.440 58 H N -0.366 118.617 119.070 -0.146 0.000 2.299 58 H HA -0.179 4.376 4.556 -0.001 0.000 0.302 58 H C 1.906 177.093 175.328 -0.235 0.000 1.078 58 H CA 1.681 57.598 56.048 -0.218 0.000 1.323 58 H CB -0.076 29.488 29.762 -0.330 0.000 1.381 58 H HN 0.299 nan 8.280 nan 0.000 0.498 59 Y N 1.284 121.207 120.300 -0.628 0.000 2.081 59 Y HA -0.357 4.193 4.550 -0.000 0.000 0.280 59 Y C 2.987 178.703 175.900 -0.307 0.000 1.163 59 Y CA 1.678 59.396 58.100 -0.637 0.000 1.135 59 Y CB -0.059 37.948 38.460 -0.755 0.000 0.970 59 Y HN 0.355 nan 8.280 nan 0.000 0.498 60 Q N 0.235 119.902 119.800 -0.221 0.000 2.124 60 Q HA -0.303 4.036 4.340 -0.002 0.000 0.202 60 Q C 2.407 178.312 176.000 -0.158 0.000 0.977 60 Q CA 1.860 57.515 55.803 -0.246 0.000 0.850 60 Q CB -0.205 28.449 28.738 -0.140 0.000 0.901 60 Q HN 0.635 nan 8.270 nan 0.000 0.429 61 Q N -0.191 119.549 119.800 -0.100 0.000 2.050 61 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 61 Q C 1.939 177.889 176.000 -0.084 0.000 0.980 61 Q CA 1.341 57.108 55.803 -0.060 0.000 0.840 61 Q CB -0.013 28.726 28.738 0.002 0.000 0.898 61 Q HN 0.374 nan 8.270 nan 0.000 0.424 62 L N 0.684 121.826 121.223 -0.134 0.000 2.083 62 L HA -0.110 4.229 4.340 -0.002 0.000 0.209 62 L C 2.437 179.253 176.870 -0.090 0.000 1.083 62 L CA 1.923 56.684 54.840 -0.132 0.000 0.752 62 L CB -1.079 40.841 42.059 -0.231 0.000 0.899 62 L HN 0.301 nan 8.230 nan 0.000 0.433 63 A N -1.096 121.655 122.820 -0.115 0.000 2.014 63 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 63 A C 2.520 180.048 177.584 -0.093 0.000 1.163 63 A CA 1.213 53.182 52.037 -0.114 0.000 0.652 63 A CB -0.457 18.396 19.000 -0.244 0.000 0.808 63 A HN 0.343 nan 8.150 nan 0.000 0.449 64 R N -0.056 120.389 120.500 -0.092 0.000 2.073 64 R HA -0.118 4.221 4.340 -0.002 0.000 0.229 64 R C 1.926 178.201 176.300 -0.042 0.000 1.120 64 R CA 1.641 57.704 56.100 -0.062 0.000 0.967 64 R CB -0.210 30.059 30.300 -0.051 0.000 0.862 64 R HN 0.663 nan 8.270 nan 0.000 0.436 65 E N 0.133 120.307 120.200 -0.045 0.000 2.072 65 E HA -0.230 4.119 4.350 -0.002 0.000 0.191 65 E C 1.889 178.469 176.600 -0.034 0.000 0.985 65 E CA 1.316 57.693 56.400 -0.038 0.000 0.801 65 E CB -0.057 29.618 29.700 -0.041 0.000 0.750 65 E HN 0.442 nan 8.360 nan 0.000 0.452 66 E N 1.657 121.836 120.200 -0.035 0.000 2.051 66 E HA -0.277 4.072 4.350 -0.002 0.000 0.192 66 E C 2.117 178.702 176.600 -0.024 0.000 0.991 66 E CA 1.278 57.663 56.400 -0.026 0.000 0.799 66 E CB 0.022 29.709 29.700 -0.021 0.000 0.748 66 E HN 0.033 nan 8.360 nan 0.000 0.449 67 K N 0.467 120.849 120.400 -0.029 0.000 2.044 67 K HA -0.239 4.080 4.320 -0.002 0.000 0.210 67 K C 2.081 178.668 176.600 -0.022 0.000 1.049 67 K CA 1.954 58.226 56.287 -0.026 0.000 0.927 67 K CB -0.042 32.438 32.500 -0.033 0.000 0.713 67 K HN 0.176 nan 8.250 nan 0.000 0.443 68 E N -0.278 119.910 120.200 -0.021 0.000 2.031 68 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 68 E C 1.996 178.583 176.600 -0.022 0.000 0.994 68 E CA 1.130 57.520 56.400 -0.017 0.000 0.800 68 E CB -0.166 29.528 29.700 -0.011 0.000 0.752 68 E HN 0.461 nan 8.360 nan 0.000 0.447 69 A N 1.300 124.106 122.820 -0.024 0.000 1.940 69 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 69 A C 1.878 179.451 177.584 -0.018 0.000 1.176 69 A CA 1.582 53.605 52.037 -0.023 0.000 0.631 69 A CB -0.416 18.571 19.000 -0.021 0.000 0.814 69 A HN 0.208 nan 8.150 nan 0.000 0.446 70 E N -1.052 119.139 120.200 -0.016 0.000 2.158 70 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 70 E C 1.884 178.477 176.600 -0.013 0.000 0.982 70 E CA 0.843 57.236 56.400 -0.012 0.000 0.823 70 E CB -0.168 29.526 29.700 -0.010 0.000 0.766 70 E HN 0.501 nan 8.360 nan 0.000 0.468 71 L N 1.017 122.231 121.223 -0.015 0.000 2.093 71 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 71 L C 2.186 179.046 176.870 -0.016 0.000 1.085 71 L CA 1.675 56.506 54.840 -0.015 0.000 0.755 71 L CB -0.444 41.605 42.059 -0.016 0.000 0.904 71 L HN -0.006 nan 8.230 nan 0.000 0.435 72 A N -1.137 121.671 122.820 -0.021 0.000 2.067 72 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 72 A C 1.859 179.431 177.584 -0.021 0.000 1.158 72 A CA 1.638 53.659 52.037 -0.027 0.000 0.661 72 A CB -0.587 18.391 19.000 -0.037 0.000 0.801 72 A HN 0.515 nan 8.150 nan 0.000 0.452 73 D N 0.142 120.533 120.400 -0.015 0.000 2.194 73 D HA -0.068 4.571 4.640 -0.002 0.000 0.204 73 D C 1.032 177.329 176.300 -0.005 0.000 0.964 73 D CA 1.023 55.017 54.000 -0.009 0.000 0.846 73 D CB -0.240 40.556 40.800 -0.007 0.000 0.962 73 D HN 0.377 nan 8.370 nan 0.000 0.490 74 D N 0.376 120.772 120.400 -0.005 0.000 2.091 74 D HA -0.053 4.586 4.640 -0.002 0.000 0.199 74 D C 2.190 178.489 176.300 -0.001 0.000 0.980 74 D CA 0.695 54.694 54.000 -0.002 0.000 0.831 74 D CB -0.307 40.490 40.800 -0.003 0.000 0.987 74 D HN 0.177 nan 8.370 nan 0.000 0.460 75 M N 0.484 120.081 119.600 -0.005 0.000 2.149 75 M HA -0.145 4.334 4.480 -0.002 0.000 0.261 75 M C 2.135 178.436 176.300 0.002 0.000 1.064 75 M CA 1.114 56.412 55.300 -0.003 0.000 1.102 75 M CB -0.223 32.371 32.600 -0.010 0.000 1.369 75 M HN 0.039 nan 8.290 nan 0.000 0.408 76 E N 0.631 120.830 120.200 -0.002 0.000 2.160 76 E HA -0.207 4.142 4.350 -0.002 0.000 0.195 76 E C 1.586 178.195 176.600 0.015 0.000 0.991 76 E CA 0.999 57.401 56.400 0.003 0.000 0.810 76 E CB 0.229 29.926 29.700 -0.005 0.000 0.742 76 E HN 0.262 nan 8.360 nan 0.000 0.466 77 K N -0.562 119.846 120.400 0.013 0.000 2.365 77 K HA -0.015 4.304 4.320 -0.002 0.000 0.199 77 K C 1.805 178.416 176.600 0.019 0.000 1.045 77 K CA 0.850 57.148 56.287 0.019 0.000 0.962 77 K CB -0.131 32.380 32.500 0.017 0.000 0.759 77 K HN 0.201 nan 8.250 nan 0.000 0.469 78 G N 1.418 110.228 108.800 0.015 0.000 2.623 78 G HA2 0.003 3.962 3.960 -0.002 0.000 0.214 78 G HA3 0.003 3.962 3.960 -0.002 0.000 0.214 78 G C 0.842 175.748 174.900 0.010 0.000 1.138 78 G CA -0.012 45.095 45.100 0.011 0.000 0.794 78 G HN 0.362 nan 8.290 nan 0.000 0.535 79 I N -0.714 119.877 120.570 0.035 0.000 2.698 79 I HA 0.369 4.538 4.170 -0.002 0.000 0.276 79 I C -2.766 173.420 176.117 0.114 0.000 1.166 79 I CA -2.502 58.845 61.300 0.079 0.000 1.101 79 I CB 1.760 39.875 38.000 0.192 0.000 1.305 79 I HN -0.220 nan 8.210 nan 0.000 0.526 80 P HA 0.184 nan 4.420 nan 0.000 0.274 80 P C 0.180 177.511 177.300 0.052 0.000 1.237 80 P CA -0.080 63.007 63.100 -0.022 0.000 0.793 80 P CB 1.402 33.030 31.700 -0.121 0.000 0.977 81 Q N 0.215 120.106 119.800 0.152 0.000 2.181 81 Q HA -0.240 4.099 4.340 -0.002 0.000 0.205 81 Q C 2.004 178.168 176.000 0.274 0.000 0.980 81 Q CA 1.975 57.972 55.803 0.323 0.000 0.862 81 Q CB -0.642 28.286 28.738 0.317 0.000 0.905 81 Q HN 0.696 nan 8.270 nan 0.000 0.429 82 H N -0.718 118.452 119.070 0.166 0.000 2.489 82 H HA -0.094 4.460 4.556 -0.002 0.000 0.295 82 H C 1.590 176.899 175.328 -0.031 0.000 1.082 82 H CA 1.188 57.255 56.048 0.032 0.000 1.295 82 H CB -0.515 29.262 29.762 0.024 0.000 1.380 82 H HN 0.191 nan 8.280 nan 0.000 0.548 83 L N -1.064 120.037 121.223 -0.204 0.000 2.156 83 L HA -0.051 4.288 4.340 -0.002 0.000 0.208 83 L C 1.706 178.420 176.870 -0.260 0.000 1.095 83 L CA 0.951 55.667 54.840 -0.207 0.000 0.770 83 L CB -0.370 41.466 42.059 -0.371 0.000 0.914 83 L HN 0.225 nan 8.230 nan 0.000 0.439 84 F N -0.032 119.893 119.950 -0.042 0.000 2.293 84 F HA -0.138 4.387 4.527 -0.002 0.000 0.297 84 F C 2.596 178.243 175.800 -0.254 0.000 1.089 84 F CA 1.128 59.148 58.000 0.034 0.000 1.377 84 F CB -0.199 38.962 39.000 0.269 0.000 1.051 84 F HN 0.100 nan 8.300 nan 0.000 0.511 85 E N 0.100 119.951 120.200 -0.583 0.000 2.072 85 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 85 E C 2.200 178.570 176.600 -0.383 0.000 0.985 85 E CA 1.486 57.198 56.400 -1.147 0.000 0.801 85 E CB -0.075 29.062 29.700 -0.938 0.000 0.750 85 E HN 0.205 nan 8.360 nan 0.000 0.452 86 S N 0.609 116.199 115.700 -0.182 0.000 2.368 86 S HA -0.152 4.317 4.470 -0.002 0.000 0.225 86 S C 1.813 176.393 174.600 -0.035 0.000 1.030 86 S CA 0.916 59.068 58.200 -0.080 0.000 0.999 86 S CB -0.321 62.862 63.200 -0.028 0.000 0.844 86 S HN 0.254 nan 8.310 nan 0.000 0.459 87 L N 1.364 122.577 121.223 -0.016 0.000 2.012 87 L HA -0.148 4.190 4.340 -0.002 0.000 0.210 87 L C 2.307 179.299 176.870 0.202 0.000 1.073 87 L CA 1.739 56.648 54.840 0.115 0.000 0.748 87 L CB -0.815 41.276 42.059 0.053 0.000 0.891 87 L HN 0.351 nan 8.230 nan 0.000 0.431 88 C N -0.859 118.525 119.300 0.140 0.000 2.440 88 C HA -0.090 4.369 4.460 -0.002 0.000 0.278 88 C C 2.695 177.751 174.990 0.110 0.000 1.295 88 C CA 0.513 59.644 59.018 0.188 0.000 1.738 88 C CB -0.879 27.035 27.740 0.290 0.000 1.987 88 C HN 0.550 nan 8.230 nan 0.000 0.492 89 I N 1.266 121.851 120.570 0.025 0.000 2.179 89 I HA -0.194 3.975 4.170 -0.002 0.000 0.242 89 I C 2.022 178.116 176.117 -0.038 0.000 1.088 89 I CA 1.627 62.922 61.300 -0.007 0.000 1.357 89 I CB -0.548 37.427 38.000 -0.042 0.000 1.051 89 I HN 0.290 nan 8.210 nan 0.000 0.409 90 D N -0.432 119.912 120.400 -0.093 0.000 2.264 90 D HA -0.154 4.485 4.640 -0.002 0.000 0.208 90 D C 1.659 177.667 176.300 -0.487 0.000 0.966 90 D CA 1.467 55.287 54.000 -0.300 0.000 0.864 90 D CB -0.108 40.440 40.800 -0.419 0.000 0.933 90 D HN 0.529 nan 8.370 nan 0.000 0.499 91 H N -1.700 117.411 119.070 0.067 0.000 3.205 91 H HA 0.328 4.883 4.556 -0.002 0.000 0.252 91 H C 1.668 177.114 175.328 0.197 0.000 1.015 91 H CA -0.063 56.053 56.048 0.114 0.000 1.192 91 H CB 0.683 30.508 29.762 0.104 0.000 1.474 91 H HN -0.059 nan 8.280 nan 0.000 0.484 92 L N 0.269 121.642 121.223 0.249 0.000 2.375 92 L HA 0.029 4.368 4.340 -0.002 0.000 0.215 92 L C 1.829 178.813 176.870 0.190 0.000 1.108 92 L CA 0.548 55.533 54.840 0.242 0.000 0.830 92 L CB -0.044 42.122 42.059 0.179 0.000 0.959 92 L HN 0.288 nan 8.230 nan 0.000 0.457 93 Q N 0.855 120.720 119.800 0.108 0.000 2.084 93 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 93 Q C 2.069 178.083 176.000 0.023 0.000 0.978 93 Q CA 1.656 57.491 55.803 0.053 0.000 0.844 93 Q CB -0.148 28.599 28.738 0.015 0.000 0.898 93 Q HN 0.554 nan 8.270 nan 0.000 0.426 94 R N -0.289 120.199 120.500 -0.020 0.000 2.357 94 R HA -0.079 4.260 4.340 -0.002 0.000 0.202 94 R C 0.699 176.838 176.300 -0.268 0.000 1.047 94 R CA 1.056 57.069 56.100 -0.144 0.000 1.034 94 R CB -0.061 30.119 30.300 -0.199 0.000 0.875 94 R HN 0.346 nan 8.270 nan 0.000 0.473 95 H N -0.561 118.530 119.070 0.035 0.000 2.672 95 H HA 0.222 4.777 4.556 -0.002 0.000 0.277 95 H C 0.820 176.165 175.328 0.028 0.000 1.074 95 H CA 0.536 56.605 56.048 0.035 0.000 1.173 95 H CB 1.598 31.388 29.762 0.047 0.000 1.558 95 H HN 0.561 nan 8.280 nan 0.000 0.539 96 G N 0.810 109.668 108.800 0.098 0.000 2.184 96 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.206 96 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.206 96 G C 0.303 175.238 174.900 0.060 0.000 0.995 96 G CA -0.052 45.088 45.100 0.066 0.000 0.651 96 G HN 0.555 nan 8.290 nan 0.000 0.511 97 A N 1.009 123.874 122.820 0.076 0.000 2.252 97 A HA 0.785 5.104 4.320 -0.002 0.000 0.309 97 A C 0.829 178.440 177.584 0.045 0.000 1.285 97 A CA 0.748 52.822 52.037 0.061 0.000 0.900 97 A CB 0.452 19.500 19.000 0.081 0.000 1.157 97 A HN 1.854 nan 8.150 nan 0.000 0.536 98 S N 2.302 118.020 115.700 0.030 0.000 2.600 98 S HA 0.166 4.635 4.470 -0.002 0.000 0.265 98 S C 1.105 175.720 174.600 0.024 0.000 1.325 98 S CA 0.086 58.299 58.200 0.021 0.000 1.002 98 S CB 0.907 64.115 63.200 0.013 0.000 0.921 98 S HN 0.761 nan 8.310 nan 0.000 0.554 99 K N 1.190 121.600 120.400 0.017 0.000 2.097 99 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 99 K C 1.968 178.582 176.600 0.022 0.000 1.049 99 K CA 1.427 57.725 56.287 0.018 0.000 0.933 99 K CB -0.240 32.265 32.500 0.007 0.000 0.717 99 K HN 0.663 nan 8.250 nan 0.000 0.442 100 K N 0.248 120.657 120.400 0.015 0.000 2.063 100 K HA -0.137 4.182 4.320 -0.002 0.000 0.208 100 K C 2.270 178.875 176.600 0.008 0.000 1.048 100 K CA 1.785 58.079 56.287 0.011 0.000 0.928 100 K CB -0.150 32.353 32.500 0.006 0.000 0.713 100 K HN 0.267 nan 8.250 nan 0.000 0.442 101 S N 1.295 116.999 115.700 0.006 0.000 2.368 101 S HA -0.130 4.339 4.470 -0.002 0.000 0.225 101 S C 2.071 176.661 174.600 -0.017 0.000 1.030 101 S CA 0.968 59.161 58.200 -0.012 0.000 0.999 101 S CB -0.586 62.610 63.200 -0.006 0.000 0.844 101 S HN 0.196 nan 8.310 nan 0.000 0.459 102 I N 1.766 122.358 120.570 0.037 0.000 2.252 102 I HA -0.140 4.028 4.170 -0.002 0.000 0.245 102 I C 2.748 178.960 176.117 0.159 0.000 1.102 102 I CA 1.475 62.848 61.300 0.121 0.000 1.385 102 I CB -0.899 37.187 38.000 0.143 0.000 1.064 102 I HN 0.321 nan 8.210 nan 0.000 0.414 103 T N 0.191 114.799 114.554 0.089 0.000 2.821 103 T HA -0.187 4.162 4.350 -0.002 0.000 0.267 103 T C 2.017 176.753 174.700 0.059 0.000 1.046 103 T CA 1.209 63.362 62.100 0.089 0.000 1.139 103 T CB -0.230 68.667 68.868 0.049 0.000 0.871 103 T HN 0.291 nan 8.240 nan 0.000 0.454 104 R N 0.713 121.214 120.500 0.002 0.000 2.075 104 R HA -0.004 4.335 4.340 -0.002 0.000 0.232 104 R C 2.562 178.799 176.300 -0.105 0.000 1.126 104 R CA 1.385 57.463 56.100 -0.037 0.000 0.963 104 R CB -0.385 29.884 30.300 -0.051 0.000 0.858 104 R HN 0.350 nan 8.270 nan 0.000 0.435 105 A N 0.089 122.763 122.820 -0.242 0.000 1.855 105 A HA -0.112 4.207 4.320 -0.002 0.000 0.215 105 A C 1.964 179.257 177.584 -0.485 0.000 1.191 105 A CA 1.183 52.833 52.037 -0.646 0.000 0.613 105 A CB -0.679 17.542 19.000 -1.298 0.000 0.829 105 A HN 0.380 nan 8.150 nan 0.000 0.442 106 F N 0.080 119.932 119.950 -0.164 0.000 2.234 106 F HA -0.056 4.470 4.527 -0.002 0.000 0.296 106 F C 1.887 177.756 175.800 0.115 0.000 1.089 106 F CA 1.472 59.548 58.000 0.127 0.000 1.343 106 F CB 0.069 39.170 39.000 0.168 0.000 1.040 106 F HN 0.193 nan 8.300 nan 0.000 0.498 107 D N -0.881 119.660 120.400 0.236 0.000 2.338 107 D HA -0.033 4.606 4.640 -0.002 0.000 0.208 107 D C 1.245 177.603 176.300 0.098 0.000 0.997 107 D CA 0.857 54.950 54.000 0.156 0.000 0.880 107 D CB -0.064 40.805 40.800 0.114 0.000 0.980 107 D HN 0.222 nan 8.370 nan 0.000 0.509 108 D N -0.012 120.426 120.400 0.064 0.000 2.525 108 D HA -0.045 4.594 4.640 -0.002 0.000 0.248 108 D C 0.439 176.755 176.300 0.026 0.000 1.000 108 D CA 0.171 54.193 54.000 0.035 0.000 0.923 108 D CB 0.112 40.921 40.800 0.015 0.000 1.101 108 D HN -0.013 nan 8.370 nan 0.000 0.493 109 D N 1.343 121.744 120.400 0.002 0.000 2.346 109 D HA -0.008 4.631 4.640 -0.002 0.000 0.260 109 D C 1.396 177.737 176.300 0.069 0.000 1.252 109 D CA -0.011 53.995 54.000 0.010 0.000 0.895 109 D CB 1.457 42.226 40.800 -0.051 0.000 1.097 109 D HN -0.226 nan 8.370 nan 0.000 0.489 110 V N 4.505 124.450 119.914 0.052 0.000 2.307 110 V HA -0.185 3.934 4.120 -0.002 0.000 0.245 110 V C 2.352 178.476 176.094 0.050 0.000 1.045 110 V CA 1.779 64.110 62.300 0.051 0.000 1.024 110 V CB -0.525 31.317 31.823 0.031 0.000 0.651 110 V HN 0.668 nan 8.190 nan 0.000 0.449 111 E N -0.247 119.982 120.200 0.048 0.000 2.028 111 E HA -0.258 4.091 4.350 -0.002 0.000 0.191 111 E C 2.145 178.762 176.600 0.029 0.000 0.988 111 E CA 1.553 57.970 56.400 0.028 0.000 0.799 111 E CB -0.238 29.476 29.700 0.023 0.000 0.755 111 E HN 0.520 nan 8.360 nan 0.000 0.447 112 F N 1.900 121.791 119.950 -0.098 0.000 2.115 112 F HA -0.296 4.230 4.527 -0.001 0.000 0.300 112 F C 2.256 177.954 175.800 -0.170 0.000 1.092 112 F CA 2.132 60.039 58.000 -0.155 0.000 1.245 112 F CB -0.124 38.753 39.000 -0.205 0.000 0.995 112 F HN 0.087 nan 8.300 nan 0.000 0.481 113 Q N -0.303 119.535 119.800 0.064 0.000 2.167 113 Q HA -0.192 4.147 4.340 -0.002 0.000 0.202 113 Q C 2.047 177.995 176.000 -0.087 0.000 0.970 113 Q CA 1.771 57.570 55.803 -0.007 0.000 0.855 113 Q CB -0.233 28.565 28.738 0.100 0.000 0.911 113 Q HN 0.614 nan 8.270 nan 0.000 0.438 114 E N 0.389 120.545 120.200 -0.073 0.000 2.086 114 E HA -0.056 4.293 4.350 -0.002 0.000 0.190 114 E C 1.927 178.455 176.600 -0.120 0.000 0.975 114 E CA 0.326 56.684 56.400 -0.071 0.000 0.813 114 E CB 0.107 29.784 29.700 -0.038 0.000 0.768 114 E HN 0.194 nan 8.360 nan 0.000 0.457 115 R N 0.016 120.414 120.500 -0.170 0.000 2.237 115 R HA -0.046 4.293 4.340 -0.002 0.000 0.219 115 R C 2.072 178.211 176.300 -0.269 0.000 1.080 115 R CA 0.753 56.734 56.100 -0.197 0.000 0.995 115 R CB -0.071 30.105 30.300 -0.207 0.000 0.875 115 R HN 0.140 nan 8.270 nan 0.000 0.462 116 M N 0.119 119.487 119.600 -0.386 0.000 2.160 116 M HA 0.063 4.542 4.480 -0.002 0.000 0.264 116 M C 2.073 178.221 176.300 -0.254 0.000 1.073 116 M CA 1.508 56.549 55.300 -0.432 0.000 1.142 116 M CB -0.137 32.113 32.600 -0.583 0.000 1.358 116 M HN 0.058 nan 8.290 nan 0.000 0.422 117 A N -0.378 122.341 122.820 -0.169 0.000 1.933 117 A HA -0.169 4.149 4.320 -0.002 0.000 0.218 117 A C 2.011 179.546 177.584 -0.081 0.000 1.175 117 A CA 1.947 53.923 52.037 -0.102 0.000 0.628 117 A CB -0.853 18.115 19.000 -0.053 0.000 0.814 117 A HN 0.660 nan 8.150 nan 0.000 0.444 118 E N -1.590 118.567 120.200 -0.073 0.000 2.106 118 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 118 E C 1.953 178.558 176.600 0.007 0.000 0.984 118 E CA 1.280 57.660 56.400 -0.033 0.000 0.806 118 E CB -0.222 29.456 29.700 -0.036 0.000 0.750 118 E HN 0.842 nan 8.360 nan 0.000 0.458 119 H N 0.608 119.612 119.070 -0.110 0.000 2.395 119 H HA 0.004 4.559 4.556 -0.001 0.000 0.299 119 H C 1.812 177.122 175.328 -0.030 0.000 1.070 119 H CA 1.268 57.283 56.048 -0.055 0.000 1.356 119 H CB -0.022 29.658 29.762 -0.137 0.000 1.401 119 H HN 0.079 nan 8.280 nan 0.000 0.524 120 I N -0.135 120.323 120.570 -0.186 0.000 2.208 120 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 120 I C 2.600 178.633 176.117 -0.139 0.000 1.097 120 I CA 1.508 62.688 61.300 -0.200 0.000 1.363 120 I CB -0.300 37.610 38.000 -0.150 0.000 1.051 120 I HN 0.189 nan 8.210 nan 0.000 0.413 121 R N 0.882 121.330 120.500 -0.087 0.000 2.073 121 R HA -0.257 4.082 4.340 -0.002 0.000 0.234 121 R C 2.414 178.671 176.300 -0.072 0.000 1.134 121 R CA 1.853 57.919 56.100 -0.057 0.000 0.952 121 R CB -1.133 29.153 30.300 -0.023 0.000 0.850 121 R HN 0.410 nan 8.270 nan 0.000 0.433 122 Y N 0.405 120.611 120.300 -0.156 0.000 2.165 122 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 122 Y C 1.924 177.724 175.900 -0.167 0.000 1.155 122 Y CA 2.295 60.306 58.100 -0.148 0.000 1.164 122 Y CB -0.270 38.106 38.460 -0.141 0.000 0.978 122 Y HN 0.073 nan 8.280 nan 0.000 0.513 123 M N -1.200 118.125 119.600 -0.458 0.000 2.086 123 M HA -0.226 4.253 4.480 -0.002 0.000 0.261 123 M C 2.001 178.136 176.300 -0.274 0.000 1.067 123 M CA 1.803 56.855 55.300 -0.413 0.000 1.116 123 M CB -0.521 31.923 32.600 -0.260 0.000 1.348 123 M HN 0.161 nan 8.290 nan 0.000 0.407 124 V N 0.209 120.011 119.914 -0.187 0.000 2.453 124 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 124 V C 2.007 178.030 176.094 -0.117 0.000 1.048 124 V CA 1.659 63.893 62.300 -0.110 0.000 1.049 124 V CB -0.677 31.107 31.823 -0.065 0.000 0.672 124 V HN 0.465 nan 8.190 nan 0.000 0.457 125 E N 0.067 120.171 120.200 -0.160 0.000 2.072 125 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 125 E C 2.283 178.793 176.600 -0.150 0.000 0.985 125 E CA 1.810 58.130 56.400 -0.134 0.000 0.801 125 E CB -0.275 29.350 29.700 -0.126 0.000 0.750 125 E HN 0.585 nan 8.360 nan 0.000 0.452 126 T N 1.495 115.884 114.554 -0.276 0.000 2.708 126 T HA -0.101 4.248 4.350 -0.002 0.000 0.266 126 T C 1.983 176.703 174.700 0.033 0.000 1.037 126 T CA 0.868 62.850 62.100 -0.197 0.000 1.146 126 T CB -0.152 68.473 68.868 -0.404 0.000 0.865 126 T HN 0.115 nan 8.240 nan 0.000 0.435 127 I N 1.280 121.853 120.570 0.006 0.000 2.493 127 I HA -0.100 4.069 4.170 -0.002 0.000 0.254 127 I C 2.847 178.995 176.117 0.052 0.000 1.160 127 I CA 0.662 62.013 61.300 0.085 0.000 1.445 127 I CB -0.443 37.563 38.000 0.010 0.000 1.086 127 I HN 0.200 nan 8.210 nan 0.000 0.433 128 A N 0.479 123.299 122.820 0.001 0.000 1.898 128 A HA -0.286 4.033 4.320 -0.002 0.000 0.216 128 A C 2.205 179.786 177.584 -0.004 0.000 1.181 128 A CA 1.916 53.949 52.037 -0.007 0.000 0.620 128 A CB -0.851 18.136 19.000 -0.021 0.000 0.819 128 A HN 0.488 nan 8.150 nan 0.000 0.442 129 H N -0.131 118.853 119.070 -0.144 0.000 2.289 129 H HA -0.216 4.339 4.556 -0.001 0.000 0.296 129 H C 1.838 177.023 175.328 -0.238 0.000 1.091 129 H CA 2.504 58.414 56.048 -0.230 0.000 1.274 129 H CB -0.626 28.919 29.762 -0.361 0.000 1.364 129 H HN 0.693 nan 8.280 nan 0.000 0.490 130 H N -1.240 117.696 119.070 -0.224 0.000 2.457 130 H HA -0.060 4.494 4.556 -0.003 0.000 0.294 130 H C 2.237 177.466 175.328 -0.166 0.000 1.064 130 H CA 1.171 57.060 56.048 -0.265 0.000 1.330 130 H CB 0.114 29.787 29.762 -0.148 0.000 1.395 130 H HN 0.337 nan 8.280 nan 0.000 0.541 131 Q N 0.906 120.701 119.800 -0.008 0.000 2.119 131 Q HA -0.088 4.251 4.340 -0.002 0.000 0.201 131 Q C 2.151 178.123 176.000 -0.046 0.000 0.972 131 Q CA 1.283 57.075 55.803 -0.018 0.000 0.847 131 Q CB -0.352 28.380 28.738 -0.011 0.000 0.903 131 Q HN 0.354 nan 8.270 nan 0.000 0.433 132 V N 1.018 120.891 119.914 -0.069 0.000 2.270 132 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 132 V C 1.813 177.855 176.094 -0.085 0.000 1.043 132 V CA 2.009 64.270 62.300 -0.066 0.000 1.014 132 V CB -0.777 31.017 31.823 -0.049 0.000 0.645 132 V HN 0.338 nan 8.190 nan 0.000 0.447 133 D N 0.304 120.612 120.400 -0.152 0.000 2.126 133 D HA -0.204 4.435 4.640 -0.002 0.000 0.190 133 D C 2.030 178.284 176.300 -0.076 0.000 1.001 133 D CA 1.713 55.630 54.000 -0.139 0.000 0.841 133 D CB -0.347 40.327 40.800 -0.211 0.000 0.949 133 D HN 0.410 nan 8.370 nan 0.000 0.446 134 I N 1.096 121.629 120.570 -0.062 0.000 2.208 134 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 134 I C 1.842 177.939 176.117 -0.033 0.000 1.097 134 I CA 1.166 62.444 61.300 -0.037 0.000 1.363 134 I CB -0.231 37.753 38.000 -0.026 0.000 1.051 134 I HN -0.053 nan 8.210 nan 0.000 0.413 135 D N 0.599 120.978 120.400 -0.036 0.000 2.117 135 D HA -0.125 4.514 4.640 -0.002 0.000 0.197 135 D C 2.178 178.460 176.300 -0.030 0.000 0.987 135 D CA 1.320 55.302 54.000 -0.030 0.000 0.829 135 D CB -0.229 40.552 40.800 -0.031 0.000 0.961 135 D HN 0.208 nan 8.370 nan 0.000 0.460 136 S N 0.394 116.073 115.700 -0.036 0.000 2.603 136 S HA -0.009 4.460 4.470 -0.002 0.000 0.229 136 S C 0.725 175.309 174.600 -0.027 0.000 0.972 136 S CA 0.380 58.560 58.200 -0.033 0.000 0.935 136 S CB 0.173 63.350 63.200 -0.038 0.000 0.769 136 S HN 0.309 nan 8.310 nan 0.000 0.536 137 E N -0.739 119.446 120.200 -0.026 0.000 2.390 137 E HA 0.862 5.211 4.350 -0.002 0.000 0.249 137 E C -0.198 176.392 176.600 -0.016 0.000 0.981 137 E CA -0.586 55.802 56.400 -0.020 0.000 0.860 137 E CB 1.391 31.079 29.700 -0.021 0.000 1.278 137 E HN 0.068 nan 8.360 nan 0.000 0.416 138 V N 0.000 119.906 119.914 -0.013 0.000 2.409 138 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 138 V CA 0.000 nan 62.300 nan 0.000 1.235 138 V CB 0.000 nan 31.823 nan 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556