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 2zwd_1_B DATA FIRST_RESID 40 DATA SEQUENCE AAPESFDEVY KGRRIQGRPA XXXXXXXXXX XGYEVFVDGV QLHVMRNADG DATA SEQUENCE SWISVVSHYD PVPTPRAAAR AAVDELQGAP LLPF 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.642 177.584 0.096 0.000 1.274 40 A CA 0.000 52.077 52.037 0.067 0.000 0.836 40 A CB 0.000 19.034 19.000 0.057 0.000 0.831 41 A N 2.019 124.917 122.820 0.129 0.000 2.287 41 A HA 0.821 5.140 4.320 -0.000 0.000 0.273 41 A C -2.137 175.552 177.584 0.175 0.000 1.091 41 A CA -1.192 50.962 52.037 0.195 0.000 0.817 41 A CB -0.720 18.447 19.000 0.278 0.000 1.069 41 A HN 0.641 nan 8.150 nan 0.000 0.492 42 P HA 0.121 nan 4.420 nan 0.000 0.270 42 P C -0.237 177.177 177.300 0.190 0.000 1.227 42 P CA -0.176 62.958 63.100 0.057 0.000 0.788 42 P CB 0.340 31.892 31.700 -0.247 0.000 0.926 43 E N 0.135 120.421 120.200 0.143 0.000 2.422 43 E HA 0.081 4.431 4.350 -0.000 0.000 0.260 43 E C 0.432 177.196 176.600 0.273 0.000 1.108 43 E CA 0.104 56.604 56.400 0.167 0.000 0.943 43 E CB 0.098 29.863 29.700 0.108 0.000 0.961 43 E HN 0.510 nan 8.360 nan 0.000 0.443 44 S N 0.725 116.530 115.700 0.175 0.000 2.608 44 S HA 0.506 4.976 4.470 -0.000 0.000 0.261 44 S C -0.062 174.662 174.600 0.207 0.000 1.314 44 S CA -0.551 57.718 58.200 0.115 0.000 0.992 44 S CB 0.180 63.363 63.200 -0.028 0.000 0.935 44 S HN 0.451 nan 8.310 nan 0.000 0.564 45 F N -1.966 118.015 119.950 0.052 0.000 2.668 45 F HA 0.806 5.333 4.527 -0.000 0.000 0.309 45 F C -1.653 174.160 175.800 0.023 0.000 1.117 45 F CA -1.061 56.956 58.000 0.028 0.000 0.951 45 F CB 1.528 40.538 39.000 0.015 0.000 1.323 45 F HN 0.590 nan 8.300 nan 0.000 0.451 46 D N 1.091 121.617 120.400 0.209 0.000 2.764 46 D HA 0.373 5.013 4.640 -0.000 0.000 0.227 46 D C -1.608 174.799 176.300 0.178 0.000 1.347 46 D CA 0.013 54.082 54.000 0.115 0.000 0.953 46 D CB 1.859 42.666 40.800 0.012 0.000 1.476 46 D HN 0.956 nan 8.370 nan 0.000 0.585 47 E N 0.626 120.950 120.200 0.207 0.000 2.423 47 E HA 0.560 4.910 4.350 -0.000 0.000 0.280 47 E C -1.435 175.259 176.600 0.158 0.000 1.030 47 E CA -1.053 55.444 56.400 0.161 0.000 0.812 47 E CB 1.216 31.012 29.700 0.161 0.000 1.313 47 E HN 0.038 nan 8.360 nan 0.000 0.456 48 V N 2.036 122.028 119.914 0.129 0.000 2.364 48 V HA 0.261 4.381 4.120 -0.000 0.000 0.272 48 V C -1.183 175.013 176.094 0.170 0.000 1.036 48 V CA -0.412 61.963 62.300 0.125 0.000 0.880 48 V CB 0.154 32.021 31.823 0.072 0.000 0.991 48 V HN 0.622 nan 8.190 nan 0.000 0.460 49 Y N 4.720 125.049 120.300 0.048 0.000 2.326 49 Y HA 0.428 4.978 4.550 -0.000 0.000 0.331 49 Y C 0.687 176.605 175.900 0.030 0.000 0.962 49 Y CA -1.329 56.791 58.100 0.034 0.000 1.167 49 Y CB 0.981 39.462 38.460 0.035 0.000 1.148 49 Y HN 0.735 nan 8.280 nan 0.000 0.463 50 K N 4.931 125.029 120.400 -0.503 0.000 3.077 50 K HA -0.242 4.078 4.320 -0.000 0.000 0.264 50 K C 0.877 177.392 176.600 -0.142 0.000 1.008 50 K CA 1.003 57.062 56.287 -0.380 0.000 0.740 50 K CB -1.624 30.555 32.500 -0.536 0.000 1.273 50 K HN 1.363 nan 8.250 nan 0.000 0.477 51 G N -0.385 108.372 108.800 -0.072 0.000 2.179 51 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 51 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 51 G C -0.010 174.902 174.900 0.019 0.000 0.977 51 G CA 0.706 45.795 45.100 -0.019 0.000 0.641 51 G HN 0.400 nan 8.290 nan 0.000 0.533 52 R N -0.507 120.023 120.500 0.050 0.000 2.740 52 R HA 0.604 4.944 4.340 -0.000 0.000 0.282 52 R C 0.073 176.446 176.300 0.120 0.000 0.969 52 R CA -1.002 55.149 56.100 0.085 0.000 0.918 52 R CB 1.515 31.876 30.300 0.102 0.000 1.175 52 R HN 0.173 nan 8.270 nan 0.000 0.464 53 R N 3.450 124.012 120.500 0.104 0.000 2.267 53 R HA 0.272 4.612 4.340 -0.000 0.000 0.319 53 R C -0.378 176.010 176.300 0.147 0.000 1.067 53 R CA -0.214 55.952 56.100 0.111 0.000 0.936 53 R CB 0.286 30.626 30.300 0.068 0.000 1.006 53 R HN 0.582 nan 8.270 nan 0.000 0.452 54 I N 0.934 121.619 120.570 0.191 0.000 2.474 54 I HA 0.447 4.617 4.170 -0.000 0.000 0.294 54 I C -0.985 175.239 176.117 0.178 0.000 1.005 54 I CA -0.969 60.476 61.300 0.241 0.000 1.113 54 I CB 2.136 40.329 38.000 0.323 0.000 1.289 54 I HN 0.515 nan 8.210 nan 0.000 0.436 55 Q N 3.634 123.438 119.800 0.007 0.000 2.394 55 Q HA 0.784 5.124 4.340 -0.000 0.000 0.273 55 Q C -0.621 174.961 176.000 -0.696 0.000 1.089 55 Q CA -0.942 54.666 55.803 -0.325 0.000 0.812 55 Q CB 2.860 31.517 28.738 -0.136 0.000 1.353 55 Q HN 0.998 nan 8.270 nan 0.000 0.438 56 G N 1.284 109.297 108.800 -1.311 0.000 2.620 56 G HA2 0.789 4.748 3.960 -0.000 0.000 0.301 56 G HA3 0.789 4.748 3.960 -0.000 0.000 0.301 56 G C -1.491 173.019 174.900 -0.651 0.000 1.347 56 G CA -0.707 43.851 45.100 -0.904 0.000 0.971 56 G HN 0.593 nan 8.290 nan 0.000 0.488 57 R N 1.115 121.066 120.500 -0.915 0.000 2.629 57 R HA 0.569 4.909 4.340 -0.000 0.000 0.266 57 R C -3.239 172.457 176.300 -1.006 0.000 1.051 57 R CA -1.700 53.977 56.100 -0.705 0.000 0.895 57 R CB 2.312 32.423 30.300 -0.315 0.000 1.246 57 R HN 0.405 nan 8.270 nan 0.000 0.459 58 P HA 0.139 nan 4.420 nan 0.000 0.271 58 P C -0.726 176.502 177.300 -0.119 0.000 1.218 58 P CA -0.061 62.935 63.100 -0.172 0.000 0.780 58 P CB 1.368 33.096 31.700 0.047 0.000 0.901 72 Y N 0.791 121.176 120.300 0.142 0.000 2.479 72 Y HA 0.609 5.158 4.550 -0.000 0.000 0.338 72 Y C -1.013 174.902 175.900 0.024 0.000 1.055 72 Y CA -0.750 57.407 58.100 0.094 0.000 1.023 72 Y CB 1.850 40.382 38.460 0.120 0.000 1.287 72 Y HN 0.091 nan 8.280 nan 0.000 0.447 73 E N 3.762 123.803 120.200 -0.264 0.000 2.212 73 E HA 0.676 5.026 4.350 -0.000 0.000 0.268 73 E C -1.562 174.869 176.600 -0.282 0.000 0.902 73 E CA -1.062 55.208 56.400 -0.217 0.000 0.779 73 E CB 2.883 32.492 29.700 -0.151 0.000 1.172 73 E HN 0.323 nan 8.360 nan 0.000 0.409 74 V N 3.224 122.940 119.914 -0.330 0.000 2.735 74 V HA 0.498 4.618 4.120 -0.000 0.000 0.310 74 V C -1.214 174.605 176.094 -0.458 0.000 1.061 74 V CA -0.735 61.443 62.300 -0.204 0.000 0.913 74 V CB 1.181 33.006 31.823 0.003 0.000 1.005 74 V HN 0.523 nan 8.190 nan 0.000 0.428 75 F N 2.521 122.462 119.950 -0.016 0.000 2.551 75 F HA 0.697 5.224 4.527 0.000 0.000 0.316 75 F C -0.154 175.674 175.800 0.046 0.000 1.089 75 F CA -0.959 57.053 58.000 0.020 0.000 0.915 75 F CB 2.174 41.161 39.000 -0.021 0.000 1.186 75 F HN 0.128 nan 8.300 nan 0.000 0.456 76 V N 2.457 122.503 119.914 0.221 0.000 2.350 76 V HA 0.259 4.379 4.120 -0.000 0.000 0.285 76 V C -0.657 175.530 176.094 0.156 0.000 1.014 76 V CA -1.074 61.330 62.300 0.174 0.000 0.831 76 V CB 1.077 32.985 31.823 0.143 0.000 1.000 76 V HN 0.826 nan 8.190 nan 0.000 0.433 77 D N 4.492 124.970 120.400 0.131 0.000 2.701 77 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 77 D C 1.365 177.722 176.300 0.094 0.000 1.155 77 D CA 1.619 55.675 54.000 0.093 0.000 0.649 77 D CB -0.982 39.865 40.800 0.078 0.000 1.050 77 D HN 1.394 nan 8.370 nan 0.000 0.425 78 G N -2.125 106.748 108.800 0.121 0.000 2.184 78 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 78 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 78 G C 0.360 175.395 174.900 0.224 0.000 0.975 78 G CA 0.335 45.495 45.100 0.099 0.000 0.642 78 G HN 0.612 nan 8.290 nan 0.000 0.536 79 V N 1.136 121.199 119.914 0.250 0.000 2.398 79 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 79 V C 0.711 176.946 176.094 0.236 0.000 1.026 79 V CA -0.578 61.853 62.300 0.219 0.000 0.868 79 V CB 1.742 33.646 31.823 0.136 0.000 0.982 79 V HN 0.460 nan 8.190 nan 0.000 0.443 80 Q N 2.945 122.848 119.800 0.171 0.000 2.311 80 Q HA 0.314 4.654 4.340 -0.000 0.000 0.272 80 Q C -0.884 175.219 176.000 0.171 0.000 1.012 80 Q CA -0.345 55.412 55.803 -0.078 0.000 0.891 80 Q CB 1.010 29.735 28.738 -0.021 0.000 1.201 80 Q HN 0.652 nan 8.270 nan 0.000 0.391 81 L N 4.904 126.133 121.223 0.011 0.000 2.287 81 L HA 0.284 4.624 4.340 -0.000 0.000 0.287 81 L C -0.897 175.920 176.870 -0.087 0.000 1.022 81 L CA -0.474 54.396 54.840 0.051 0.000 0.814 81 L CB 1.043 43.118 42.059 0.027 0.000 1.217 81 L HN 0.700 nan 8.230 nan 0.000 0.420 82 H N 4.570 123.437 119.070 -0.338 0.000 3.004 82 H HA 0.478 5.034 4.556 0.000 0.000 0.316 82 H C -0.674 174.552 175.328 -0.170 0.000 1.014 82 H CA 0.432 56.163 56.048 -0.528 0.000 1.454 82 H CB 0.610 29.972 29.762 -0.668 0.000 1.472 82 H HN 0.544 nan 8.280 nan 0.000 0.571 83 V N 3.069 122.651 119.914 -0.554 0.000 3.074 83 V HA 0.641 4.761 4.120 -0.000 0.000 0.314 83 V C -0.433 175.431 176.094 -0.384 0.000 1.117 83 V CA -1.188 60.907 62.300 -0.341 0.000 1.014 83 V CB 2.225 34.060 31.823 0.020 0.000 1.057 83 V HN 0.834 nan 8.190 nan 0.000 0.438 84 M N 2.243 121.728 119.600 -0.192 0.000 2.421 84 M HA 0.537 5.017 4.480 -0.000 0.000 0.287 84 M C -0.897 175.129 176.300 -0.457 0.000 1.183 84 M CA -0.480 54.667 55.300 -0.254 0.000 0.916 84 M CB 3.031 35.482 32.600 -0.248 0.000 1.701 84 M HN 0.868 nan 8.290 nan 0.000 0.470 85 R N 2.102 122.108 120.500 -0.822 0.000 2.368 85 R HA 0.441 4.781 4.340 -0.000 0.000 0.302 85 R C -0.922 174.972 176.300 -0.677 0.000 1.002 85 R CA -0.470 54.837 56.100 -1.322 0.000 0.929 85 R CB 0.931 30.293 30.300 -1.562 0.000 1.073 85 R HN 0.678 nan 8.270 nan 0.000 0.464 86 N N 1.827 120.179 118.700 -0.580 0.000 2.495 86 N HA 0.118 4.858 4.740 -0.000 0.000 0.280 86 N C 0.628 175.968 175.510 -0.283 0.000 1.168 86 N CA 0.104 52.952 53.050 -0.337 0.000 0.978 86 N CB 1.565 39.900 38.487 -0.252 0.000 1.191 86 N HN 0.698 nan 8.380 nan 0.000 0.497 87 A N 0.754 123.462 122.820 -0.187 0.000 1.986 87 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 87 A C 1.279 178.787 177.584 -0.127 0.000 1.171 87 A CA 2.023 53.976 52.037 -0.139 0.000 0.640 87 A CB -0.467 18.475 19.000 -0.095 0.000 0.811 87 A HN 0.796 nan 8.150 nan 0.000 0.451 88 D N -2.325 118.000 120.400 -0.126 0.000 2.336 88 D HA 0.275 4.915 4.640 -0.000 0.000 0.229 88 D C 1.144 177.381 176.300 -0.105 0.000 1.061 88 D CA 1.036 54.979 54.000 -0.095 0.000 0.875 88 D CB -0.491 40.265 40.800 -0.074 0.000 0.904 88 D HN 0.823 nan 8.370 nan 0.000 0.525 89 G N 0.041 108.738 108.800 -0.171 0.000 2.213 89 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.236 89 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.236 89 G C 0.472 175.263 174.900 -0.182 0.000 0.991 89 G CA 0.364 45.368 45.100 -0.160 0.000 0.629 89 G HN 0.810 nan 8.290 nan 0.000 0.517 90 S N -0.872 114.714 115.700 -0.189 0.000 2.634 90 S HA 0.684 5.154 4.470 -0.000 0.000 0.261 90 S C -0.225 174.151 174.600 -0.373 0.000 1.271 90 S CA 0.040 58.169 58.200 -0.117 0.000 0.985 90 S CB 1.194 64.349 63.200 -0.075 0.000 0.968 90 S HN 0.617 nan 8.310 nan 0.000 0.568 91 W N 0.164 121.375 121.300 -0.147 0.000 2.864 91 W HA 0.746 5.406 4.660 0.000 0.000 0.343 91 W C -0.242 176.158 176.519 -0.198 0.000 1.109 91 W CA -0.943 56.294 57.345 -0.180 0.000 1.192 91 W CB 1.420 30.770 29.460 -0.184 0.000 1.426 91 W HN 0.824 nan 8.180 nan 0.000 0.529 92 I N -0.219 120.329 120.570 -0.037 0.000 3.174 92 I HA 0.863 5.033 4.170 -0.000 0.000 0.313 92 I C -0.299 175.732 176.117 -0.143 0.000 1.155 92 I CA -1.115 60.087 61.300 -0.164 0.000 0.977 92 I CB 1.967 39.706 38.000 -0.436 0.000 1.248 92 I HN 0.363 nan 8.210 nan 0.000 0.453 93 S N 1.174 116.813 115.700 -0.102 0.000 2.709 93 S HA 0.411 4.881 4.470 -0.000 0.000 0.302 93 S C 0.337 175.034 174.600 0.161 0.000 1.127 93 S CA -0.279 57.905 58.200 -0.025 0.000 0.905 93 S CB 1.913 65.122 63.200 0.013 0.000 1.151 93 S HN 0.716 nan 8.310 nan 0.000 0.510 94 V N 1.198 121.278 119.914 0.277 0.000 2.913 94 V HA -0.029 4.091 4.120 -0.000 0.000 0.260 94 V C 1.630 177.824 176.094 0.167 0.000 1.098 94 V CA 1.968 64.456 62.300 0.313 0.000 1.121 94 V CB -0.355 31.610 31.823 0.237 0.000 0.714 94 V HN 0.931 nan 8.190 nan 0.000 0.487 95 V N -0.928 119.064 119.914 0.130 0.000 3.596 95 V HA 0.395 4.515 4.120 -0.000 0.000 0.289 95 V C 0.734 176.893 176.094 0.109 0.000 1.336 95 V CA 0.726 63.092 62.300 0.109 0.000 1.137 95 V CB -0.112 31.767 31.823 0.093 0.000 0.966 95 V HN 0.679 nan 8.190 nan 0.000 0.428 96 S N -1.367 114.396 115.700 0.105 0.000 2.593 96 S HA 0.302 4.772 4.470 -0.000 0.000 0.178 96 S C 0.277 174.909 174.600 0.052 0.000 1.114 96 S CA -0.431 57.823 58.200 0.091 0.000 1.199 96 S CB -0.638 62.595 63.200 0.056 0.000 1.564 96 S HN 0.546 nan 8.310 nan 0.000 0.407 97 H N 0.781 119.808 119.070 -0.073 0.000 2.524 97 H HA 0.281 4.838 4.556 0.000 0.000 0.280 97 H C -0.608 174.415 175.328 -0.510 0.000 1.018 97 H CA 0.381 56.265 56.048 -0.274 0.000 1.165 97 H CB 0.258 29.800 29.762 -0.368 0.000 1.411 97 H HN 0.722 nan 8.280 nan 0.000 0.569 98 Y N -0.859 119.494 120.300 0.088 0.000 2.682 98 Y HA 0.184 4.733 4.550 -0.001 0.000 0.251 98 Y C 0.003 175.911 175.900 0.012 0.000 1.172 98 Y CA -0.465 57.665 58.100 0.049 0.000 1.186 98 Y CB 1.033 39.526 38.460 0.054 0.000 1.216 98 Y HN 0.017 nan 8.280 nan 0.000 0.540 99 D N 1.408 121.861 120.400 0.087 0.000 2.400 99 D HA 0.269 4.909 4.640 -0.000 0.000 0.272 99 D C -2.981 173.321 176.300 0.003 0.000 1.220 99 D CA -2.113 51.919 54.000 0.054 0.000 0.897 99 D CB 1.330 42.170 40.800 0.068 0.000 1.134 99 D HN -0.089 nan 8.370 nan 0.000 0.507 100 P HA 0.132 nan 4.420 nan 0.000 0.271 100 P C -0.359 176.936 177.300 -0.008 0.000 1.216 100 P CA -0.398 62.683 63.100 -0.032 0.000 0.776 100 P CB 1.068 32.741 31.700 -0.045 0.000 0.881 101 V N 0.335 120.253 119.914 0.008 0.000 3.001 101 V HA 0.548 4.668 4.120 -0.000 0.000 0.314 101 V C -2.049 174.074 176.094 0.049 0.000 1.099 101 V CA -2.287 60.019 62.300 0.010 0.000 0.989 101 V CB 1.865 33.680 31.823 -0.013 0.000 1.040 101 V HN 0.243 nan 8.190 nan 0.000 0.434 102 P HA 0.065 nan 4.420 nan 0.000 0.225 102 P C 0.555 177.923 177.300 0.113 0.000 1.156 102 P CA 1.453 64.583 63.100 0.050 0.000 0.787 102 P CB 0.021 31.718 31.700 -0.005 0.000 0.802 103 T N -6.175 108.370 114.554 -0.015 0.000 2.864 103 T HA 0.424 4.774 4.350 -0.000 0.000 0.299 103 T C -2.587 171.749 174.700 -0.608 0.000 1.166 103 T CA -2.021 59.912 62.100 -0.279 0.000 1.007 103 T CB 2.083 70.775 68.868 -0.294 0.000 1.219 103 T HN -0.316 nan 8.240 nan 0.000 0.506 104 P HA -0.044 nan 4.420 nan 0.000 0.218 104 P C 1.430 178.445 177.300 -0.476 0.000 1.149 104 P CA 0.765 63.292 63.100 -0.956 0.000 0.817 104 P CB 0.127 31.011 31.700 -1.359 0.000 0.785 105 R N 0.391 120.462 120.500 -0.714 0.000 2.096 105 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 105 R C 2.182 178.143 176.300 -0.564 0.000 1.127 105 R CA 1.553 57.015 56.100 -1.063 0.000 0.968 105 R CB -0.781 28.720 30.300 -1.332 0.000 0.861 105 R HN 0.043 nan 8.270 nan 0.000 0.440 106 A N 0.610 123.179 122.820 -0.418 0.000 1.972 106 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 106 A C 2.303 179.764 177.584 -0.205 0.000 1.169 106 A CA 1.543 53.410 52.037 -0.284 0.000 0.635 106 A CB -0.606 18.280 19.000 -0.190 0.000 0.810 106 A HN 0.539 nan 8.150 nan 0.000 0.446 107 A N -0.200 122.515 122.820 -0.175 0.000 1.930 107 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 107 A C 2.472 180.013 177.584 -0.070 0.000 1.175 107 A CA 1.784 53.770 52.037 -0.085 0.000 0.627 107 A CB -0.894 18.082 19.000 -0.041 0.000 0.815 107 A HN 0.966 nan 8.150 nan 0.000 0.443 108 A N 0.043 122.816 122.820 -0.079 0.000 1.902 108 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 108 A C 2.242 179.781 177.584 -0.074 0.000 1.181 108 A CA 1.509 53.546 52.037 0.000 0.000 0.623 108 A CB -0.472 18.617 19.000 0.149 0.000 0.818 108 A HN 0.540 nan 8.150 nan 0.000 0.443 109 R N -0.533 119.798 120.500 -0.282 0.000 2.081 109 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 109 R C 2.465 178.685 176.300 -0.133 0.000 1.131 109 R CA 1.219 56.998 56.100 -0.534 0.000 0.960 109 R CB -0.499 29.243 30.300 -0.931 0.000 0.856 109 R HN 0.514 nan 8.270 nan 0.000 0.436 110 A N 1.243 124.009 122.820 -0.089 0.000 1.933 110 A HA -0.124 4.195 4.320 -0.000 0.000 0.218 110 A C 2.353 179.968 177.584 0.051 0.000 1.175 110 A CA 1.713 53.753 52.037 0.004 0.000 0.628 110 A CB -0.550 18.445 19.000 -0.008 0.000 0.814 110 A HN 0.411 nan 8.150 nan 0.000 0.444 111 A N -0.659 122.188 122.820 0.046 0.000 1.898 111 A HA 0.049 4.368 4.320 -0.000 0.000 0.216 111 A C 2.204 179.853 177.584 0.109 0.000 1.181 111 A CA 1.610 53.693 52.037 0.076 0.000 0.620 111 A CB -0.842 18.201 19.000 0.072 0.000 0.819 111 A HN 0.364 nan 8.150 nan 0.000 0.442 112 V N 0.824 120.829 119.914 0.151 0.000 2.343 112 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 112 V C 2.144 178.344 176.094 0.178 0.000 1.051 112 V CA 2.307 64.729 62.300 0.203 0.000 1.036 112 V CB -0.823 31.222 31.823 0.369 0.000 0.654 112 V HN 0.504 nan 8.190 nan 0.000 0.451 113 D N -0.390 120.133 120.400 0.206 0.000 2.123 113 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 113 D C 2.248 178.604 176.300 0.094 0.000 0.992 113 D CA 1.204 55.291 54.000 0.144 0.000 0.833 113 D CB -0.245 40.640 40.800 0.141 0.000 0.954 113 D HN 0.401 nan 8.370 nan 0.000 0.455 114 E N 0.644 120.898 120.200 0.090 0.000 2.106 114 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 114 E C 2.300 178.942 176.600 0.069 0.000 0.984 114 E CA 0.352 56.796 56.400 0.075 0.000 0.806 114 E CB -0.160 29.586 29.700 0.077 0.000 0.750 114 E HN 0.303 nan 8.360 nan 0.000 0.458 115 L N 0.233 121.501 121.223 0.075 0.000 2.291 115 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 115 L C 0.901 177.803 176.870 0.054 0.000 1.120 115 L CA 0.543 55.424 54.840 0.067 0.000 0.799 115 L CB -0.212 41.893 42.059 0.076 0.000 0.925 115 L HN 0.143 nan 8.230 nan 0.000 0.446 116 Q N -0.321 119.510 119.800 0.051 0.000 2.453 116 Q HA -0.290 4.050 4.340 -0.000 0.000 0.294 116 Q C 1.076 177.094 176.000 0.030 0.000 1.295 116 Q CA 0.254 56.078 55.803 0.035 0.000 0.853 116 Q CB -1.773 26.984 28.738 0.031 0.000 1.193 116 Q HN 0.708 nan 8.270 nan 0.000 0.461 117 G N -2.034 106.787 108.800 0.034 0.000 2.225 117 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 117 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 117 G C 0.291 175.213 174.900 0.037 0.000 0.988 117 G CA 0.085 45.204 45.100 0.031 0.000 0.625 117 G HN 1.167 nan 8.290 nan 0.000 0.527 118 A N 1.298 124.143 122.820 0.041 0.000 2.477 118 A HA 0.618 4.938 4.320 -0.000 0.000 0.246 118 A C -1.329 176.285 177.584 0.050 0.000 1.078 118 A CA -0.424 51.639 52.037 0.042 0.000 0.770 118 A CB 0.053 19.079 19.000 0.044 0.000 1.011 118 A HN 0.220 nan 8.150 nan 0.000 0.494 119 P HA 0.147 nan 4.420 nan 0.000 0.266 119 P C -0.340 176.996 177.300 0.060 0.000 1.195 119 P CA -0.203 62.928 63.100 0.053 0.000 0.768 119 P CB 0.328 32.054 31.700 0.043 0.000 0.838 120 L N 3.961 125.228 121.223 0.073 0.000 2.397 120 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 120 L C -0.469 176.447 176.870 0.076 0.000 1.148 120 L CA 0.077 54.967 54.840 0.083 0.000 0.825 120 L CB -0.009 42.111 42.059 0.101 0.000 1.117 120 L HN 0.221 nan 8.230 nan 0.000 0.456 121 L N 5.747 127.017 121.223 0.077 0.000 2.312 121 L HA 0.422 4.762 4.340 -0.000 0.000 0.281 121 L C -1.858 175.062 176.870 0.083 0.000 1.070 121 L CA -2.023 52.857 54.840 0.066 0.000 0.805 121 L CB 0.765 42.858 42.059 0.055 0.000 1.174 121 L HN 0.544 nan 8.230 nan 0.000 0.434 122 P HA -0.052 nan 4.420 nan 0.000 0.262 122 P C -0.511 176.795 177.300 0.010 0.000 1.182 122 P CA 0.081 63.176 63.100 -0.008 0.000 0.761 122 P CB 0.135 31.793 31.700 -0.069 0.000 0.795 123 F N 0.000 119.960 119.950 0.017 0.000 2.286 123 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 123 F CA 0.000 58.002 58.000 0.003 0.000 1.383 123 F CB 0.000 39.005 39.000 0.007 0.000 1.145 123 F HN 0.000 nan 8.300 nan 0.000 0.574