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 1y96_1_B DATA FIRST_RESID 47 DATA SEQUENCE AQESLESQEQ RARAALRERY LRSLLAMVGH QVSFTLHEGV RVAAHFGATD DATA SEQUENCE LDVANFYVSQ LQTPIGVQAE ALLRCSDIIS YTFKP 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 47 A HA 0.000 nan 4.320 nan 0.000 0.244 47 A C 0.000 177.585 177.584 0.002 0.000 1.274 47 A CA 0.000 52.038 52.037 0.002 0.000 0.836 47 A CB 0.000 19.001 19.000 0.002 0.000 0.831 48 Q N 1.179 120.980 119.800 0.002 0.000 2.293 48 Q HA 0.264 4.604 4.340 -0.000 0.000 0.263 48 Q C 0.076 176.078 176.000 0.002 0.000 1.002 48 Q CA 0.019 55.824 55.803 0.002 0.000 0.910 48 Q CB 0.592 29.331 28.738 0.002 0.000 1.185 48 Q HN 0.715 nan 8.270 nan 0.000 0.401 49 E N 2.551 122.753 120.200 0.003 0.000 2.338 49 E HA 0.042 4.392 4.350 -0.000 0.000 0.272 49 E C -0.713 175.889 176.600 0.003 0.000 1.029 49 E CA -0.200 56.202 56.400 0.003 0.000 0.872 49 E CB 1.013 30.716 29.700 0.003 0.000 1.015 49 E HN 0.600 nan 8.360 nan 0.000 0.417 50 S N 3.597 119.299 115.700 0.003 0.000 2.573 50 S HA -0.078 4.392 4.470 -0.000 0.000 0.297 50 S C 1.333 175.935 174.600 0.003 0.000 1.280 50 S CA -0.125 58.077 58.200 0.003 0.000 1.061 50 S CB 0.280 63.482 63.200 0.003 0.000 0.812 50 S HN 0.609 nan 8.310 nan 0.000 0.500 51 L N 3.821 125.045 121.223 0.003 0.000 2.201 51 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 51 L C 2.615 179.487 176.870 0.004 0.000 1.105 51 L CA 1.369 56.211 54.840 0.003 0.000 0.775 51 L CB -0.394 41.667 42.059 0.002 0.000 0.913 51 L HN 0.816 nan 8.230 nan 0.000 0.440 52 E N -0.364 119.839 120.200 0.004 0.000 2.077 52 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 52 E C 2.339 178.942 176.600 0.005 0.000 0.989 52 E CA 1.465 57.868 56.400 0.004 0.000 0.800 52 E CB 0.064 29.767 29.700 0.004 0.000 0.746 52 E HN 0.296 nan 8.360 nan 0.000 0.452 53 S N -0.206 115.497 115.700 0.005 0.000 2.368 53 S HA -0.186 4.283 4.470 -0.000 0.000 0.224 53 S C 1.958 176.562 174.600 0.006 0.000 1.029 53 S CA 1.363 59.567 58.200 0.006 0.000 0.988 53 S CB -0.125 63.078 63.200 0.005 0.000 0.838 53 S HN 0.319 nan 8.310 nan 0.000 0.462 54 Q N 0.273 120.077 119.800 0.005 0.000 2.084 54 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 54 Q C 2.190 178.194 176.000 0.006 0.000 0.978 54 Q CA 1.672 57.478 55.803 0.006 0.000 0.844 54 Q CB -0.249 28.492 28.738 0.005 0.000 0.898 54 Q HN 0.659 nan 8.270 nan 0.000 0.426 55 E N 0.334 120.538 120.200 0.006 0.000 2.077 55 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 55 E C 2.213 178.817 176.600 0.007 0.000 0.989 55 E CA 0.899 57.302 56.400 0.006 0.000 0.800 55 E CB 0.101 29.803 29.700 0.004 0.000 0.746 55 E HN 0.294 nan 8.360 nan 0.000 0.452 56 Q N 0.165 119.970 119.800 0.008 0.000 2.119 56 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 56 Q C 2.177 178.184 176.000 0.012 0.000 0.972 56 Q CA 0.901 56.710 55.803 0.010 0.000 0.847 56 Q CB -0.238 28.506 28.738 0.009 0.000 0.903 56 Q HN 0.230 nan 8.270 nan 0.000 0.433 57 R N 0.539 121.045 120.500 0.011 0.000 2.075 57 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 57 R C 2.093 178.401 176.300 0.014 0.000 1.126 57 R CA 1.218 57.325 56.100 0.012 0.000 0.963 57 R CB -0.124 30.183 30.300 0.011 0.000 0.858 57 R HN 0.184 nan 8.270 nan 0.000 0.435 58 A N 1.116 123.943 122.820 0.012 0.000 1.930 58 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 58 A C 2.206 179.800 177.584 0.016 0.000 1.175 58 A CA 1.350 53.395 52.037 0.013 0.000 0.627 58 A CB -0.533 18.473 19.000 0.010 0.000 0.815 58 A HN 0.402 nan 8.150 nan 0.000 0.443 59 R N -0.356 120.153 120.500 0.015 0.000 2.083 59 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 59 R C 2.313 178.629 176.300 0.026 0.000 1.137 59 R CA 1.569 57.679 56.100 0.017 0.000 0.951 59 R CB -0.416 29.892 30.300 0.014 0.000 0.851 59 R HN 0.449 nan 8.270 nan 0.000 0.434 60 A N 0.478 123.313 122.820 0.025 0.000 1.902 60 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 60 A C 2.343 179.949 177.584 0.036 0.000 1.181 60 A CA 1.738 53.793 52.037 0.030 0.000 0.623 60 A CB -0.850 18.165 19.000 0.024 0.000 0.818 60 A HN 0.542 nan 8.150 nan 0.000 0.443 61 A N -0.315 122.524 122.820 0.031 0.000 1.902 61 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 61 A C 2.175 179.787 177.584 0.047 0.000 1.181 61 A CA 1.472 53.530 52.037 0.034 0.000 0.623 61 A CB -0.615 18.400 19.000 0.026 0.000 0.818 61 A HN 0.469 nan 8.150 nan 0.000 0.443 62 L N -1.230 120.020 121.223 0.045 0.000 2.046 62 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 62 L C 2.775 179.701 176.870 0.093 0.000 1.077 62 L CA 1.729 56.603 54.840 0.056 0.000 0.747 62 L CB -0.386 41.692 42.059 0.031 0.000 0.896 62 L HN 0.371 nan 8.230 nan 0.000 0.432 63 R N 0.290 120.841 120.500 0.085 0.000 2.073 63 R HA -0.160 4.180 4.340 -0.000 0.000 0.229 63 R C 2.247 178.630 176.300 0.138 0.000 1.120 63 R CA 1.324 57.498 56.100 0.123 0.000 0.967 63 R CB -0.415 29.936 30.300 0.085 0.000 0.862 63 R HN 0.236 nan 8.270 nan 0.000 0.436 64 E N 0.825 121.079 120.200 0.090 0.000 2.077 64 E HA -0.199 4.150 4.350 -0.000 0.000 0.193 64 E C 1.792 178.437 176.600 0.076 0.000 0.989 64 E CA 1.334 57.776 56.400 0.070 0.000 0.800 64 E CB -0.002 29.727 29.700 0.048 0.000 0.746 64 E HN 0.365 nan 8.360 nan 0.000 0.452 65 R N -0.835 119.718 120.500 0.090 0.000 2.092 65 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 65 R C 2.430 178.803 176.300 0.122 0.000 1.119 65 R CA 1.466 57.620 56.100 0.089 0.000 0.970 65 R CB -0.534 29.818 30.300 0.086 0.000 0.864 65 R HN 0.221 nan 8.270 nan 0.000 0.440 66 Y N 1.523 121.849 120.300 0.044 0.000 2.200 66 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 66 Y C 1.877 177.810 175.900 0.055 0.000 1.137 66 Y CA 1.330 59.465 58.100 0.059 0.000 1.163 66 Y CB -0.210 38.291 38.460 0.067 0.000 0.988 66 Y HN -0.069 nan 8.280 nan 0.000 0.518 67 L N -0.350 120.879 121.223 0.010 0.000 2.046 67 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 67 L C 2.674 179.494 176.870 -0.085 0.000 1.077 67 L CA 1.693 56.495 54.840 -0.065 0.000 0.747 67 L CB -0.553 41.519 42.059 0.021 0.000 0.896 67 L HN 0.111 nan 8.230 nan 0.000 0.432 68 R N 0.366 120.846 120.500 -0.034 0.000 2.091 68 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 68 R C 2.631 178.904 176.300 -0.044 0.000 1.136 68 R CA 1.875 57.962 56.100 -0.022 0.000 0.959 68 R CB -0.196 30.109 30.300 0.008 0.000 0.856 68 R HN 0.471 nan 8.270 nan 0.000 0.437 69 S N 0.154 115.809 115.700 -0.074 0.000 2.382 69 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 69 S C 2.043 176.549 174.600 -0.155 0.000 1.027 69 S CA 1.102 59.262 58.200 -0.067 0.000 0.991 69 S CB -0.418 62.762 63.200 -0.034 0.000 0.823 69 S HN 0.365 nan 8.310 nan 0.000 0.469 70 L N 0.501 121.546 121.223 -0.297 0.000 2.072 70 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 70 L C 2.665 179.472 176.870 -0.104 0.000 1.079 70 L CA 0.973 55.619 54.840 -0.322 0.000 0.752 70 L CB -0.578 41.277 42.059 -0.341 0.000 0.906 70 L HN 0.299 nan 8.230 nan 0.000 0.436 71 L N -0.226 120.959 121.223 -0.062 0.000 2.083 71 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 71 L C 2.778 179.654 176.870 0.009 0.000 1.083 71 L CA 1.093 55.929 54.840 -0.006 0.000 0.752 71 L CB -0.620 41.432 42.059 -0.012 0.000 0.899 71 L HN 0.235 nan 8.230 nan 0.000 0.433 72 A N -0.840 121.975 122.820 -0.007 0.000 2.067 72 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 72 A C 2.260 179.809 177.584 -0.059 0.000 1.158 72 A CA 1.350 53.407 52.037 0.033 0.000 0.661 72 A CB -0.444 18.603 19.000 0.077 0.000 0.801 72 A HN 0.431 nan 8.150 nan 0.000 0.452 73 M N -0.311 119.117 119.600 -0.287 0.000 2.506 73 M HA 0.083 4.563 4.480 -0.000 0.000 0.260 73 M C -0.117 176.143 176.300 -0.066 0.000 1.104 73 M CA 0.290 55.132 55.300 -0.764 0.000 1.112 73 M CB -0.025 31.847 32.600 -1.213 0.000 1.401 73 M HN 0.076 nan 8.290 nan 0.000 0.473 74 V N 1.674 121.697 119.914 0.181 0.000 2.617 74 V HA 0.062 4.182 4.120 -0.000 0.000 0.304 74 V C 1.359 177.572 176.094 0.198 0.000 1.040 74 V CA 1.365 63.786 62.300 0.202 0.000 1.149 74 V CB 0.000 31.859 31.823 0.060 0.000 0.914 74 V HN 0.802 nan 8.190 nan 0.000 0.487 75 G N 3.296 112.188 108.800 0.153 0.000 2.179 75 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 75 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 75 G C 0.206 175.156 174.900 0.084 0.000 0.977 75 G CA 0.249 45.428 45.100 0.131 0.000 0.641 75 G HN 0.777 nan 8.290 nan 0.000 0.533 76 H N -0.040 119.024 119.070 -0.010 0.000 2.483 76 H HA 0.474 5.030 4.556 -0.000 0.000 0.338 76 H C 0.469 175.605 175.328 -0.319 0.000 1.152 76 H CA -0.345 55.638 56.048 -0.107 0.000 1.264 76 H CB 1.358 31.103 29.762 -0.029 0.000 1.510 76 H HN 0.296 nan 8.280 nan 0.000 0.530 77 Q N 1.943 121.540 119.800 -0.338 0.000 2.297 77 Q HA 0.265 4.605 4.340 -0.000 0.000 0.267 77 Q C -0.961 175.007 176.000 -0.053 0.000 1.006 77 Q CA -0.326 55.269 55.803 -0.347 0.000 0.896 77 Q CB 0.593 29.188 28.738 -0.238 0.000 1.186 77 Q HN 0.433 nan 8.270 nan 0.000 0.392 78 V N 2.136 122.021 119.914 -0.049 0.000 2.823 78 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 78 V C -1.130 174.845 176.094 -0.199 0.000 1.072 78 V CA -0.479 61.738 62.300 -0.139 0.000 0.937 78 V CB 2.247 33.879 31.823 -0.319 0.000 1.013 78 V HN 0.783 nan 8.190 nan 0.000 0.430 79 S N 5.211 120.782 115.700 -0.216 0.000 2.438 79 S HA 0.706 5.176 4.470 -0.000 0.000 0.316 79 S C -1.044 173.433 174.600 -0.206 0.000 1.084 79 S CA -0.452 57.686 58.200 -0.104 0.000 1.107 79 S CB 0.114 63.306 63.200 -0.014 0.000 0.981 79 S HN 0.606 nan 8.310 nan 0.000 0.466 80 F N 2.908 122.925 119.950 0.111 0.000 2.410 80 F HA 0.344 4.871 4.527 -0.000 0.000 0.349 80 F C 1.078 176.918 175.800 0.067 0.000 1.117 80 F CA -0.556 57.505 58.000 0.101 0.000 1.104 80 F CB 1.750 40.794 39.000 0.073 0.000 1.122 80 F HN 0.340 nan 8.300 nan 0.000 0.483 81 T N 5.413 120.085 114.554 0.197 0.000 2.743 81 T HA 0.477 4.827 4.350 -0.000 0.000 0.293 81 T C -0.264 174.516 174.700 0.133 0.000 0.945 81 T CA -0.375 61.803 62.100 0.131 0.000 1.030 81 T CB 0.424 69.337 68.868 0.075 0.000 0.912 81 T HN 0.115 nan 8.240 nan 0.000 0.483 82 L N 3.046 124.345 121.223 0.128 0.000 2.332 82 L HA 0.454 4.794 4.340 -0.000 0.000 0.269 82 L C 0.893 177.868 176.870 0.175 0.000 1.016 82 L CA -0.834 54.084 54.840 0.131 0.000 0.809 82 L CB 0.972 43.120 42.059 0.148 0.000 1.280 82 L HN 0.764 nan 8.230 nan 0.000 0.447 83 H N -0.628 118.449 119.070 0.012 0.000 2.671 83 H HA 0.273 4.829 4.556 -0.000 0.000 0.372 83 H C -0.556 174.776 175.328 0.006 0.000 1.227 83 H CA -0.146 55.906 56.048 0.006 0.000 1.426 83 H CB 0.332 30.093 29.762 -0.002 0.000 1.480 83 H HN 0.624 nan 8.280 nan 0.000 0.611 84 E N 0.207 120.383 120.200 -0.040 0.000 3.070 84 E HA -0.239 4.111 4.350 -0.000 0.000 0.285 84 E C 1.014 177.605 176.600 -0.015 0.000 0.972 84 E CA 0.625 56.969 56.400 -0.093 0.000 0.915 84 E CB -1.705 27.877 29.700 -0.198 0.000 1.466 84 E HN 1.130 nan 8.360 nan 0.000 0.432 85 G N -1.242 107.572 108.800 0.024 0.000 2.168 85 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 85 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 85 G C 0.418 175.342 174.900 0.039 0.000 0.977 85 G CA 0.340 45.457 45.100 0.028 0.000 0.659 85 G HN 0.409 nan 8.290 nan 0.000 0.533 86 V N -0.217 119.730 119.914 0.054 0.000 2.743 86 V HA 0.776 4.896 4.120 -0.000 0.000 0.301 86 V C 0.674 176.817 176.094 0.082 0.000 1.057 86 V CA -0.622 61.715 62.300 0.061 0.000 1.006 86 V CB 1.691 33.551 31.823 0.062 0.000 1.024 86 V HN 0.338 nan 8.190 nan 0.000 0.473 87 R N 1.367 121.916 120.500 0.081 0.000 2.599 87 R HA 0.811 5.151 4.340 -0.000 0.000 0.295 87 R C -1.340 175.031 176.300 0.118 0.000 0.963 87 R CA -0.346 55.815 56.100 0.103 0.000 0.883 87 R CB 1.886 32.234 30.300 0.080 0.000 1.171 87 R HN 0.551 nan 8.270 nan 0.000 0.450 88 V N 1.784 121.802 119.914 0.172 0.000 3.049 88 V HA 0.896 5.016 4.120 -0.000 0.000 0.309 88 V C -1.390 174.872 176.094 0.280 0.000 1.148 88 V CA -0.570 61.840 62.300 0.184 0.000 0.990 88 V CB 2.238 34.146 31.823 0.142 0.000 1.039 88 V HN 0.887 nan 8.190 nan 0.000 0.430 89 A N 3.907 126.867 122.820 0.233 0.000 2.350 89 A HA 1.065 5.385 4.320 -0.000 0.000 0.324 89 A C -0.357 177.400 177.584 0.287 0.000 1.118 89 A CA 0.077 52.265 52.037 0.251 0.000 0.783 89 A CB 1.695 20.788 19.000 0.155 0.000 1.236 89 A HN 2.185 nan 8.150 nan 0.000 0.457 90 A N 1.224 124.257 122.820 0.354 0.000 2.608 90 A HA 0.656 4.975 4.320 -0.000 0.000 0.292 90 A C -1.044 176.750 177.584 0.349 0.000 1.066 90 A CA -0.679 51.576 52.037 0.362 0.000 0.676 90 A CB 0.591 19.807 19.000 0.360 0.000 1.277 90 A HN 0.898 nan 8.150 nan 0.000 0.413 91 H N 0.266 119.459 119.070 0.205 0.000 2.646 91 H HA 0.300 4.856 4.556 -0.000 0.000 0.325 91 H C -1.019 174.450 175.328 0.235 0.000 1.075 91 H CA 0.422 56.581 56.048 0.186 0.000 1.421 91 H CB 1.016 30.840 29.762 0.103 0.000 1.461 91 H HN 0.537 nan 8.280 nan 0.000 0.525 92 F N 2.340 122.362 119.950 0.121 0.000 2.427 92 F HA 0.248 4.775 4.527 -0.000 0.000 0.352 92 F C 0.850 176.663 175.800 0.022 0.000 1.100 92 F CA -0.164 57.872 58.000 0.059 0.000 1.191 92 F CB 1.018 39.962 39.000 -0.093 0.000 1.128 92 F HN 0.586 nan 8.300 nan 0.000 0.533 93 G N 3.411 111.784 108.800 -0.712 0.000 2.742 93 G HA2 0.541 4.501 3.960 -0.000 0.000 0.204 93 G HA3 0.541 4.501 3.960 -0.000 0.000 0.204 93 G C -0.338 174.020 174.900 -0.903 0.000 1.126 93 G CA 0.481 45.227 45.100 -0.591 0.000 0.829 93 G HN 1.066 nan 8.290 nan 0.000 0.574 94 A N -1.177 120.952 122.820 -1.151 0.000 2.544 94 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 94 A C -0.520 176.863 177.584 -0.335 0.000 1.055 94 A CA 0.327 51.938 52.037 -0.711 0.000 0.651 94 A CB 0.587 19.313 19.000 -0.457 0.000 1.296 94 A HN 1.021 nan 8.150 nan 0.000 0.431 95 T N -1.510 112.998 114.554 -0.076 0.000 2.907 95 T HA 0.703 5.053 4.350 -0.000 0.000 0.290 95 T C -0.499 174.312 174.700 0.184 0.000 1.066 95 T CA 0.036 62.224 62.100 0.148 0.000 1.012 95 T CB 1.252 70.159 68.868 0.065 0.000 1.184 95 T HN 1.089 nan 8.240 nan 0.000 0.522 96 D N 0.628 121.203 120.400 0.292 0.000 2.358 96 D HA 0.245 4.885 4.640 -0.000 0.000 0.244 96 D C 1.121 177.507 176.300 0.145 0.000 1.163 96 D CA -0.878 53.237 54.000 0.191 0.000 0.945 96 D CB 0.416 41.343 40.800 0.212 0.000 1.152 96 D HN 0.214 nan 8.370 nan 0.000 0.451 97 L N 0.401 121.686 121.223 0.103 0.000 2.131 97 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 97 L C 1.359 178.297 176.870 0.113 0.000 1.092 97 L CA 1.559 56.459 54.840 0.099 0.000 0.759 97 L CB -0.940 41.159 42.059 0.066 0.000 0.903 97 L HN 0.493 nan 8.230 nan 0.000 0.435 98 D N -0.755 119.708 120.400 0.106 0.000 2.371 98 D HA -0.020 4.620 4.640 -0.000 0.000 0.221 98 D C 1.033 177.410 176.300 0.128 0.000 0.986 98 D CA 0.419 54.477 54.000 0.098 0.000 0.899 98 D CB 0.148 40.994 40.800 0.077 0.000 0.902 98 D HN 0.089 nan 8.370 nan 0.000 0.530 99 V N -0.106 119.918 119.914 0.184 0.000 5.325 99 V HA -0.312 3.808 4.120 -0.000 0.000 0.291 99 V C 1.576 177.797 176.094 0.212 0.000 0.541 99 V CA 0.744 63.203 62.300 0.265 0.000 0.687 99 V CB -2.521 29.489 31.823 0.311 0.000 0.491 99 V HN 0.350 nan 8.190 nan 0.000 1.145 100 A N -1.028 121.885 122.820 0.155 0.000 2.044 100 A HA 0.241 4.561 4.320 -0.000 0.000 0.213 100 A C 0.837 178.458 177.584 0.061 0.000 1.169 100 A CA 1.073 53.160 52.037 0.084 0.000 0.724 100 A CB 0.150 19.182 19.000 0.053 0.000 0.840 100 A HN 0.683 nan 8.150 nan 0.000 0.463 101 N N -0.812 117.960 118.700 0.120 0.000 2.235 101 N HA 0.461 5.200 4.740 -0.000 0.000 0.293 101 N C -1.974 173.702 175.510 0.278 0.000 1.083 101 N CA -0.340 52.734 53.050 0.040 0.000 0.801 101 N CB 1.532 39.904 38.487 -0.192 0.000 1.559 101 N HN 0.008 nan 8.380 nan 0.000 0.472 102 F N 1.507 121.379 119.950 -0.131 0.000 2.420 102 F HA 0.382 4.909 4.527 -0.000 0.000 0.342 102 F C 0.005 175.695 175.800 -0.184 0.000 1.113 102 F CA -0.813 57.183 58.000 -0.007 0.000 1.059 102 F CB 0.344 39.385 39.000 0.067 0.000 1.128 102 F HN 0.293 nan 8.300 nan 0.000 0.475 103 Y N 2.737 123.039 120.300 0.004 0.000 2.341 103 Y HA 0.524 5.074 4.550 -0.000 0.000 0.340 103 Y C 0.285 176.122 175.900 -0.105 0.000 0.997 103 Y CA -0.889 57.164 58.100 -0.078 0.000 1.149 103 Y CB 1.084 39.453 38.460 -0.151 0.000 1.171 103 Y HN 0.391 nan 8.280 nan 0.000 0.494 104 V N -0.027 119.939 119.914 0.086 0.000 3.074 104 V HA 0.961 5.081 4.120 -0.000 0.000 0.314 104 V C -0.448 175.698 176.094 0.087 0.000 1.117 104 V CA -0.904 61.462 62.300 0.110 0.000 1.014 104 V CB 1.904 33.829 31.823 0.170 0.000 1.057 104 V HN 0.693 nan 8.190 nan 0.000 0.438 105 S N 0.565 116.334 115.700 0.116 0.000 2.632 105 S HA 0.621 5.090 4.470 -0.000 0.000 0.289 105 S C -0.377 174.285 174.600 0.104 0.000 1.115 105 S CA -0.348 57.898 58.200 0.076 0.000 0.889 105 S CB 1.576 64.792 63.200 0.028 0.000 1.116 105 S HN 1.308 nan 8.310 nan 0.000 0.486 106 Q N 0.131 119.958 119.800 0.045 0.000 2.452 106 Q HA -0.137 4.203 4.340 -0.000 0.000 0.318 106 Q C -0.735 175.339 176.000 0.123 0.000 1.386 106 Q CA 0.283 56.117 55.803 0.051 0.000 0.872 106 Q CB -1.410 27.313 28.738 -0.025 0.000 1.151 106 Q HN 0.683 nan 8.270 nan 0.000 0.417 107 L N 1.705 122.987 121.223 0.099 0.000 2.418 107 L HA 0.064 4.404 4.340 -0.000 0.000 0.274 107 L C 0.728 177.651 176.870 0.088 0.000 1.135 107 L CA 0.439 55.341 54.840 0.104 0.000 0.870 107 L CB 0.518 42.614 42.059 0.062 0.000 1.154 107 L HN 0.308 nan 8.230 nan 0.000 0.462 108 Q N 3.928 123.792 119.800 0.107 0.000 2.332 108 Q HA 0.242 4.582 4.340 -0.000 0.000 0.263 108 Q C 0.033 176.072 176.000 0.066 0.000 0.979 108 Q CA 0.034 55.888 55.803 0.085 0.000 0.885 108 Q CB 1.209 30.005 28.738 0.097 0.000 1.218 108 Q HN 0.706 nan 8.270 nan 0.000 0.405 109 T N -1.561 113.023 114.554 0.050 0.000 2.864 109 T HA 0.381 4.731 4.350 -0.000 0.000 0.299 109 T C -2.238 172.482 174.700 0.034 0.000 1.166 109 T CA -1.723 60.401 62.100 0.040 0.000 1.007 109 T CB 1.422 70.309 68.868 0.030 0.000 1.219 109 T HN 0.146 nan 8.240 nan 0.000 0.506 110 P HA 0.061 nan 4.420 nan 0.000 0.219 110 P C 1.399 178.711 177.300 0.021 0.000 1.146 110 P CA 0.844 63.959 63.100 0.025 0.000 0.808 110 P CB -0.232 31.481 31.700 0.021 0.000 0.779 111 I N -5.789 114.792 120.570 0.019 0.000 3.793 111 I HA 0.457 4.627 4.170 -0.000 0.000 0.315 111 I C 0.738 176.865 176.117 0.017 0.000 1.275 111 I CA 0.004 61.314 61.300 0.016 0.000 1.214 111 I CB -0.164 37.844 38.000 0.013 0.000 1.018 111 I HN -0.066 nan 8.210 nan 0.000 0.439 112 G N 0.600 109.412 108.800 0.021 0.000 2.355 112 G HA2 0.044 4.004 3.960 -0.000 0.000 0.619 112 G HA3 0.044 4.004 3.960 -0.000 0.000 0.619 112 G C -0.961 173.955 174.900 0.026 0.000 1.337 112 G CA -0.600 44.513 45.100 0.022 0.000 0.993 112 G HN -0.004 nan 8.290 nan 0.000 0.599 113 V N 1.980 121.909 119.914 0.026 0.000 2.572 113 V HA 0.337 4.457 4.120 -0.000 0.000 0.291 113 V C 0.248 176.356 176.094 0.022 0.000 1.039 113 V CA -0.144 62.175 62.300 0.031 0.000 1.055 113 V CB 1.319 33.159 31.823 0.028 0.000 0.969 113 V HN 0.638 nan 8.190 nan 0.000 0.482 114 Q N 3.025 122.841 119.800 0.026 0.000 2.241 114 Q HA 0.515 4.855 4.340 -0.000 0.000 0.254 114 Q C 1.000 177.010 176.000 0.017 0.000 0.917 114 Q CA -0.078 55.736 55.803 0.018 0.000 0.919 114 Q CB 1.805 30.554 28.738 0.018 0.000 1.237 114 Q HN 0.781 nan 8.270 nan 0.000 0.434 115 A N 2.958 125.782 122.820 0.008 0.000 1.902 115 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 115 A C 0.365 177.954 177.584 0.008 0.000 1.181 115 A CA 1.395 53.432 52.037 0.001 0.000 0.623 115 A CB 0.245 19.242 19.000 -0.005 0.000 0.818 115 A HN 0.722 nan 8.150 nan 0.000 0.443 116 E N -2.751 117.457 120.200 0.014 0.000 2.390 116 E HA 0.652 5.002 4.350 -0.000 0.000 0.277 116 E C -1.057 175.553 176.600 0.015 0.000 0.939 116 E CA -0.311 56.102 56.400 0.022 0.000 0.769 116 E CB 2.182 31.896 29.700 0.023 0.000 1.251 116 E HN 0.463 nan 8.360 nan 0.000 0.450 117 A N 1.659 124.486 122.820 0.012 0.000 2.599 117 A HA 0.674 4.994 4.320 -0.000 0.000 0.290 117 A C -1.924 175.622 177.584 -0.062 0.000 1.101 117 A CA -0.634 51.390 52.037 -0.021 0.000 0.674 117 A CB 1.318 20.302 19.000 -0.027 0.000 1.277 117 A HN 0.463 nan 8.150 nan 0.000 0.419 118 L N 1.280 122.432 121.223 -0.118 0.000 2.325 118 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 118 L C -1.292 175.464 176.870 -0.189 0.000 1.004 118 L CA -0.583 54.123 54.840 -0.224 0.000 0.823 118 L CB 1.376 43.273 42.059 -0.271 0.000 1.236 118 L HN 0.647 nan 8.230 nan 0.000 0.415 119 L N 4.527 125.625 121.223 -0.208 0.000 2.296 119 L HA 0.512 4.852 4.340 -0.000 0.000 0.286 119 L C -0.085 176.651 176.870 -0.225 0.000 1.023 119 L CA -0.756 53.940 54.840 -0.240 0.000 0.812 119 L CB 1.573 43.398 42.059 -0.389 0.000 1.223 119 L HN 0.546 nan 8.230 nan 0.000 0.421 120 R N 1.364 121.745 120.500 -0.198 0.000 2.389 120 R HA 0.144 4.484 4.340 -0.000 0.000 0.295 120 R C 0.624 176.792 176.300 -0.220 0.000 1.075 120 R CA -0.480 55.518 56.100 -0.169 0.000 1.005 120 R CB 0.875 31.098 30.300 -0.128 0.000 0.987 120 R HN 0.736 nan 8.270 nan 0.000 0.452 121 C N 0.966 120.150 119.300 -0.193 0.000 2.432 121 C HA -0.127 4.332 4.460 -0.000 0.000 0.280 121 C C 2.619 177.504 174.990 -0.175 0.000 1.353 121 C CA 1.225 60.105 59.018 -0.230 0.000 1.766 121 C CB -0.912 26.746 27.740 -0.136 0.000 1.924 121 C HN 0.995 nan 8.230 nan 0.000 0.509 122 S N 1.122 116.735 115.700 -0.145 0.000 2.440 122 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 122 S C 1.029 175.460 174.600 -0.282 0.000 1.010 122 S CA 1.771 59.882 58.200 -0.149 0.000 0.972 122 S CB -0.432 62.708 63.200 -0.100 0.000 0.774 122 S HN 0.595 nan 8.310 nan 0.000 0.501 123 D N 0.930 121.109 120.400 -0.369 0.000 2.349 123 D HA 0.308 4.948 4.640 -0.000 0.000 0.215 123 D C 0.323 176.345 176.300 -0.464 0.000 1.016 123 D CA 0.241 53.831 54.000 -0.684 0.000 0.870 123 D CB 0.109 40.650 40.800 -0.432 0.000 0.917 123 D HN 0.478 nan 8.370 nan 0.000 0.524 124 I N 0.667 121.077 120.570 -0.266 0.000 2.437 124 I HA 0.224 4.394 4.170 -0.000 0.000 0.298 124 I C 1.261 177.346 176.117 -0.054 0.000 0.984 124 I CA -0.551 60.678 61.300 -0.119 0.000 1.214 124 I CB 2.338 40.258 38.000 -0.132 0.000 1.365 124 I HN -0.294 nan 8.210 nan 0.000 0.469 125 I N 2.652 123.233 120.570 0.017 0.000 2.685 125 I HA 0.015 4.185 4.170 -0.000 0.000 0.251 125 I C 0.719 176.859 176.117 0.037 0.000 1.102 125 I CA 0.605 61.919 61.300 0.025 0.000 1.442 125 I CB 0.357 38.378 38.000 0.035 0.000 1.194 125 I HN 0.709 nan 8.210 nan 0.000 0.448 126 S N -0.370 115.369 115.700 0.066 0.000 2.607 126 S HA 0.599 5.069 4.470 -0.000 0.000 0.273 126 S C -1.215 173.459 174.600 0.123 0.000 1.148 126 S CA -0.654 57.559 58.200 0.022 0.000 0.833 126 S CB 1.894 65.062 63.200 -0.054 0.000 1.130 126 S HN 0.215 nan 8.310 nan 0.000 0.470 127 Y N -1.547 118.752 120.300 -0.003 0.000 2.492 127 Y HA 0.867 5.417 4.550 -0.000 0.000 0.346 127 Y C -0.828 175.010 175.900 -0.103 0.000 0.997 127 Y CA -0.892 57.120 58.100 -0.147 0.000 1.025 127 Y CB 1.589 39.947 38.460 -0.172 0.000 1.263 127 Y HN 0.722 nan 8.280 nan 0.000 0.454 128 T N 4.697 119.239 114.554 -0.020 0.000 2.909 128 T HA 0.707 5.057 4.350 -0.000 0.000 0.299 128 T C -1.343 173.433 174.700 0.127 0.000 1.073 128 T CA -0.735 61.374 62.100 0.016 0.000 0.999 128 T CB 1.586 70.421 68.868 -0.056 0.000 1.098 128 T HN 0.805 nan 8.240 nan 0.000 0.477 129 F N -0.651 119.234 119.950 -0.108 0.000 2.789 129 F HA 0.787 5.314 4.527 -0.000 0.000 0.319 129 F C -1.868 173.873 175.800 -0.098 0.000 1.168 129 F CA -1.323 56.614 58.000 -0.106 0.000 0.934 129 F CB 1.587 40.507 39.000 -0.134 0.000 1.375 129 F HN 0.211 nan 8.300 nan 0.000 0.480 130 K N 2.508 122.755 120.400 -0.255 0.000 2.483 130 K HA 0.443 4.763 4.320 -0.000 0.000 0.256 130 K C -2.692 173.764 176.600 -0.239 0.000 0.961 130 K CA -1.628 54.460 56.287 -0.332 0.000 0.873 130 K CB 1.887 34.331 32.500 -0.094 0.000 1.107 130 K HN 0.408 nan 8.250 nan 0.000 0.432 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P CA 0.000 63.024 63.100 -0.127 0.000 0.800 131 P CB 0.000 31.591 31.700 -0.182 0.000 0.726