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 1z9m_1_A DATA FIRST_RESID 38 DATA SEQUENCE QDDSQPWTSD ETVVAGGTVV LKcQVKDHED SSLQWSNPAQ QTLYFGEKRA DATA SEQUENCE LRDNRIQLVT STPHELSISI SNVALADEGE YTcSIFTMPV RTAKSLVTVL DATA SEQUENCE GIPQ 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 38 Q HA 0.000 nan 4.340 nan 0.000 0.214 38 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 38 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 38 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 39 D N 0.956 121.352 120.400 -0.008 0.000 2.937 39 D HA 0.208 4.848 4.640 -0.000 0.000 0.215 39 D C -0.161 176.151 176.300 0.020 0.000 1.274 39 D CA -0.388 53.614 54.000 0.005 0.000 0.869 39 D CB 1.516 42.323 40.800 0.011 0.000 1.675 39 D HN 0.330 nan 8.370 nan 0.000 0.538 40 D N 0.870 121.280 120.400 0.018 0.000 2.178 40 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 40 D C 1.167 177.507 176.300 0.066 0.000 0.980 40 D CA 0.946 54.968 54.000 0.037 0.000 0.842 40 D CB 0.164 40.974 40.800 0.017 0.000 0.948 40 D HN 0.224 nan 8.370 nan 0.000 0.472 41 S N -0.221 115.505 115.700 0.044 0.000 2.593 41 S HA -0.027 4.443 4.470 -0.000 0.000 0.217 41 S C 0.751 175.376 174.600 0.040 0.000 0.966 41 S CA -0.204 58.020 58.200 0.040 0.000 0.914 41 S CB 0.226 63.438 63.200 0.020 0.000 0.776 41 S HN 0.154 nan 8.310 nan 0.000 0.523 42 Q N 2.741 122.579 119.800 0.063 0.000 2.337 42 Q HA 0.294 4.634 4.340 -0.000 0.000 0.255 42 Q C -2.834 173.250 176.000 0.140 0.000 0.997 42 Q CA -2.181 53.661 55.803 0.065 0.000 0.925 42 Q CB 0.476 29.250 28.738 0.060 0.000 1.212 42 Q HN 0.059 nan 8.270 nan 0.000 0.436 43 P HA 0.298 nan 4.420 nan 0.000 0.274 43 P C -1.427 175.985 177.300 0.186 0.000 1.256 43 P CA -0.264 62.857 63.100 0.036 0.000 0.795 43 P CB 0.305 31.906 31.700 -0.164 0.000 1.038 44 W N -1.006 120.262 121.300 -0.054 0.000 3.217 44 W HA 0.738 5.398 4.660 -0.000 0.000 0.323 44 W C -1.729 174.794 176.519 0.007 0.000 1.216 44 W CA -0.598 56.734 57.345 -0.021 0.000 1.194 44 W CB 0.903 30.358 29.460 -0.008 0.000 1.397 44 W HN 0.488 nan 8.180 nan 0.000 0.537 45 T N 1.168 115.810 114.554 0.147 0.000 2.792 45 T HA 0.704 5.054 4.350 -0.000 0.000 0.303 45 T C -1.016 173.810 174.700 0.211 0.000 1.310 45 T CA -0.107 62.072 62.100 0.130 0.000 1.007 45 T CB 1.085 70.089 68.868 0.228 0.000 1.335 45 T HN 1.219 nan 8.240 nan 0.000 0.504 46 S N 1.418 117.223 115.700 0.175 0.000 2.677 46 S HA 0.742 5.212 4.470 -0.000 0.000 0.304 46 S C -0.996 173.665 174.600 0.103 0.000 1.108 46 S CA -0.915 57.369 58.200 0.140 0.000 0.944 46 S CB 1.351 64.624 63.200 0.121 0.000 1.127 46 S HN 0.707 nan 8.310 nan 0.000 0.511 47 D N 1.285 121.733 120.400 0.080 0.000 2.360 47 D HA 0.391 5.031 4.640 -0.000 0.000 0.242 47 D C -0.272 176.037 176.300 0.015 0.000 1.184 47 D CA 0.181 54.213 54.000 0.053 0.000 0.930 47 D CB 0.360 41.191 40.800 0.053 0.000 1.161 47 D HN 0.515 nan 8.370 nan 0.000 0.447 48 E N 0.289 120.479 120.200 -0.016 0.000 2.260 48 E HA 0.313 4.663 4.350 -0.000 0.000 0.266 48 E C -0.876 175.702 176.600 -0.036 0.000 0.887 48 E CA -0.639 55.734 56.400 -0.045 0.000 0.777 48 E CB 1.942 31.578 29.700 -0.107 0.000 1.205 48 E HN 0.143 nan 8.360 nan 0.000 0.414 49 T N 1.566 116.105 114.554 -0.024 0.000 2.779 49 T HA 0.490 4.840 4.350 -0.000 0.000 0.280 49 T C -0.480 174.206 174.700 -0.024 0.000 0.987 49 T CA -0.505 61.586 62.100 -0.015 0.000 0.966 49 T CB 1.460 70.326 68.868 -0.003 0.000 0.933 49 T HN 0.208 nan 8.240 nan 0.000 0.442 50 V N 3.930 123.829 119.914 -0.025 0.000 3.040 50 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 50 V C -0.999 175.084 176.094 -0.018 0.000 1.115 50 V CA -0.697 61.586 62.300 -0.028 0.000 0.998 50 V CB 2.396 34.191 31.823 -0.046 0.000 1.042 50 V HN 0.668 nan 8.190 nan 0.000 0.433 51 V N 4.457 124.361 119.914 -0.016 0.000 2.465 51 V HA 0.624 4.744 4.120 -0.000 0.000 0.279 51 V C 0.811 176.899 176.094 -0.011 0.000 1.045 51 V CA -0.141 62.153 62.300 -0.011 0.000 0.938 51 V CB 1.168 32.986 31.823 -0.009 0.000 0.986 51 V HN 1.212 nan 8.190 nan 0.000 0.467 52 A N 3.882 126.698 122.820 -0.006 0.000 2.584 52 A HA 0.446 4.766 4.320 -0.000 0.000 0.239 52 A C 1.564 179.143 177.584 -0.007 0.000 1.043 52 A CA 0.890 52.924 52.037 -0.005 0.000 0.756 52 A CB -0.627 18.372 19.000 -0.000 0.000 0.963 52 A HN 2.201 nan 8.150 nan 0.000 0.511 53 G N 1.365 110.160 108.800 -0.009 0.000 2.232 53 G HA2 0.023 3.983 3.960 -0.000 0.000 0.226 53 G HA3 0.023 3.983 3.960 -0.000 0.000 0.226 53 G C 0.940 175.831 174.900 -0.014 0.000 0.996 53 G CA 0.442 45.536 45.100 -0.009 0.000 0.626 53 G HN 1.956 nan 8.290 nan 0.000 0.509 54 G N -0.747 108.042 108.800 -0.019 0.000 2.537 54 G HA2 0.591 4.551 3.960 -0.000 0.000 0.297 54 G HA3 0.591 4.551 3.960 -0.000 0.000 0.297 54 G C -0.273 174.606 174.900 -0.035 0.000 1.310 54 G CA 0.559 45.644 45.100 -0.025 0.000 1.027 54 G HN 0.594 nan 8.290 nan 0.000 0.505 55 T N -0.476 114.052 114.554 -0.043 0.000 2.794 55 T HA 0.458 4.808 4.350 -0.000 0.000 0.280 55 T C -0.726 173.926 174.700 -0.080 0.000 0.987 55 T CA -0.293 61.772 62.100 -0.059 0.000 0.993 55 T CB 1.757 70.593 68.868 -0.053 0.000 0.939 55 T HN 0.419 nan 8.240 nan 0.000 0.449 56 V N 4.631 124.477 119.914 -0.114 0.000 2.448 56 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 56 V C -0.810 175.166 176.094 -0.197 0.000 1.025 56 V CA -0.492 61.714 62.300 -0.156 0.000 0.859 56 V CB 1.491 33.191 31.823 -0.205 0.000 0.988 56 V HN 0.720 nan 8.190 nan 0.000 0.431 57 V N 8.028 127.832 119.914 -0.183 0.000 2.398 57 V HA 0.468 4.588 4.120 -0.000 0.000 0.286 57 V C -0.087 175.853 176.094 -0.256 0.000 1.026 57 V CA -0.539 61.642 62.300 -0.198 0.000 0.868 57 V CB 1.556 33.305 31.823 -0.124 0.000 0.982 57 V HN 0.701 nan 8.190 nan 0.000 0.443 58 L N 5.568 126.554 121.223 -0.395 0.000 2.262 58 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 58 L C 0.055 176.813 176.870 -0.187 0.000 1.035 58 L CA -0.163 54.348 54.840 -0.547 0.000 0.820 58 L CB 1.077 42.344 42.059 -1.321 0.000 1.204 58 L HN 0.574 nan 8.230 nan 0.000 0.424 59 K N 3.518 123.972 120.400 0.089 0.000 2.323 59 K HA 0.509 4.829 4.320 -0.000 0.000 0.259 59 K C -1.554 175.179 176.600 0.221 0.000 0.947 59 K CA -0.441 55.949 56.287 0.172 0.000 0.819 59 K CB 1.985 34.503 32.500 0.030 0.000 1.109 59 K HN 0.627 nan 8.250 nan 0.000 0.429 60 c N 4.161 122.835 118.600 0.122 0.000 2.563 60 c HA 0.565 5.135 4.570 -0.000 0.000 0.314 60 c C -1.275 172.578 174.090 -0.396 0.000 1.199 60 c CA -0.227 55.973 56.329 -0.215 0.000 1.564 60 c CB 1.326 43.557 42.510 -0.465 0.000 2.173 60 c HN 0.982 nan 8.230 nan 0.000 0.485 61 Q N 2.859 122.227 119.800 -0.720 0.000 2.495 61 Q HA 0.848 5.188 4.340 -0.000 0.000 0.287 61 Q C -1.587 173.979 176.000 -0.724 0.000 1.078 61 Q CA -0.857 54.487 55.803 -0.764 0.000 0.793 61 Q CB 2.495 30.572 28.738 -1.100 0.000 1.459 61 Q HN 0.601 nan 8.270 nan 0.000 0.422 62 V N 0.331 120.054 119.914 -0.318 0.000 2.891 62 V HA 0.243 4.363 4.120 -0.000 0.000 0.304 62 V C 0.299 176.502 176.094 0.181 0.000 1.171 62 V CA -0.893 61.408 62.300 0.002 0.000 0.943 62 V CB 1.804 33.635 31.823 0.012 0.000 1.037 62 V HN 0.813 nan 8.190 nan 0.000 0.427 63 K N 1.332 121.895 120.400 0.273 0.000 2.031 63 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 63 K C 0.392 177.058 176.600 0.110 0.000 1.049 63 K CA 1.568 57.964 56.287 0.183 0.000 0.939 63 K CB 0.232 32.824 32.500 0.152 0.000 0.717 63 K HN 0.812 nan 8.250 nan 0.000 0.438 64 D N 0.081 120.520 120.400 0.064 0.000 2.454 64 D HA 0.029 4.669 4.640 -0.000 0.000 0.247 64 D C 0.414 176.678 176.300 -0.061 0.000 1.129 64 D CA -0.506 53.462 54.000 -0.053 0.000 0.877 64 D CB 0.557 41.334 40.800 -0.038 0.000 1.082 64 D HN 0.368 nan 8.370 nan 0.000 0.537 65 H N 2.657 121.750 119.070 0.039 0.000 2.547 65 H HA 0.092 4.648 4.556 -0.000 0.000 0.272 65 H C -0.253 175.053 175.328 -0.037 0.000 0.989 65 H CA 0.495 56.515 56.048 -0.046 0.000 1.214 65 H CB 0.038 29.709 29.762 -0.152 0.000 1.389 65 H HN 0.500 nan 8.280 nan 0.000 0.577 66 E N 1.053 121.297 120.200 0.074 0.000 2.660 66 E HA -0.215 4.135 4.350 -0.000 0.000 0.260 66 E C -0.860 175.848 176.600 0.180 0.000 1.122 66 E CA 0.684 57.144 56.400 0.101 0.000 0.755 66 E CB -1.208 28.526 29.700 0.057 0.000 1.345 66 E HN 0.646 nan 8.360 nan 0.000 0.421 67 D N -0.855 119.793 120.400 0.414 0.000 2.699 67 D HA -0.138 4.502 4.640 -0.000 0.000 0.239 67 D C -0.717 175.594 176.300 0.018 0.000 1.136 67 D CA 1.553 55.630 54.000 0.129 0.000 0.668 67 D CB -1.249 39.604 40.800 0.088 0.000 1.060 67 D HN 0.194 nan 8.370 nan 0.000 0.429 68 S N -0.309 115.396 115.700 0.009 0.000 2.513 68 S HA 0.535 5.004 4.470 -0.000 0.000 0.299 68 S C 0.198 174.743 174.600 -0.092 0.000 1.087 68 S CA -0.721 57.479 58.200 -0.000 0.000 1.012 68 S CB 2.313 65.544 63.200 0.052 0.000 1.044 68 S HN 0.100 nan 8.310 nan 0.000 0.485 69 S N 1.847 117.484 115.700 -0.104 0.000 2.585 69 S HA 0.394 4.864 4.470 -0.000 0.000 0.273 69 S C -0.162 174.265 174.600 -0.288 0.000 1.339 69 S CA -0.532 57.508 58.200 -0.267 0.000 1.028 69 S CB 0.112 62.989 63.200 -0.539 0.000 0.906 69 S HN 0.465 nan 8.310 nan 0.000 0.528 70 L N 2.128 123.146 121.223 -0.340 0.000 2.325 70 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 70 L C 0.046 176.718 176.870 -0.330 0.000 1.023 70 L CA -0.355 54.274 54.840 -0.352 0.000 0.811 70 L CB 1.365 43.233 42.059 -0.318 0.000 1.249 70 L HN 0.608 nan 8.230 nan 0.000 0.431 71 Q N 2.163 121.780 119.800 -0.306 0.000 2.284 71 Q HA 0.291 4.631 4.340 -0.000 0.000 0.269 71 Q C -2.146 173.812 176.000 -0.071 0.000 1.026 71 Q CA -0.651 55.118 55.803 -0.058 0.000 0.831 71 Q CB 1.944 30.819 28.738 0.228 0.000 1.322 71 Q HN 0.592 nan 8.270 nan 0.000 0.419 72 W N 2.303 123.680 121.300 0.128 0.000 2.469 72 W HA 0.526 5.186 4.660 -0.000 0.000 0.320 72 W C -0.123 176.500 176.519 0.173 0.000 1.086 72 W CA -0.350 57.078 57.345 0.138 0.000 1.211 72 W CB 2.017 31.570 29.460 0.155 0.000 1.298 72 W HN 0.672 nan 8.180 nan 0.000 0.525 73 S N 1.920 117.908 115.700 0.481 0.000 2.599 73 S HA 0.540 5.010 4.470 -0.000 0.000 0.287 73 S C -0.462 174.263 174.600 0.207 0.000 1.105 73 S CA -1.177 57.196 58.200 0.288 0.000 0.899 73 S CB 1.577 64.893 63.200 0.192 0.000 1.100 73 S HN 0.534 nan 8.310 nan 0.000 0.482 74 N N 0.210 118.922 118.700 0.019 0.000 2.431 74 N HA 0.460 5.200 4.740 -0.000 0.000 0.289 74 N C -2.396 172.874 175.510 -0.400 0.000 1.277 74 N CA -2.010 50.825 53.050 -0.358 0.000 0.972 74 N CB -1.056 37.283 38.487 -0.247 0.000 1.143 74 N HN 0.244 nan 8.380 nan 0.000 0.578 75 P HA 0.006 nan 4.420 nan 0.000 0.222 75 P C 0.235 177.452 177.300 -0.138 0.000 1.147 75 P CA 1.660 64.582 63.100 -0.297 0.000 0.790 75 P CB -0.032 31.505 31.700 -0.272 0.000 0.780 76 A N -1.140 121.609 122.820 -0.118 0.000 2.307 76 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 76 A C 0.654 178.219 177.584 -0.031 0.000 1.228 76 A CA 0.189 52.192 52.037 -0.056 0.000 0.857 76 A CB -0.430 18.545 19.000 -0.042 0.000 0.897 76 A HN -0.009 nan 8.150 nan 0.000 0.495 77 Q N -1.240 118.541 119.800 -0.031 0.000 2.424 77 Q HA -0.216 4.124 4.340 -0.000 0.000 0.234 77 Q C -0.482 175.540 176.000 0.036 0.000 0.748 77 Q CA 1.274 57.086 55.803 0.014 0.000 1.286 77 Q CB -2.286 26.466 28.738 0.022 0.000 1.494 77 Q HN 0.902 nan 8.270 nan 0.000 0.683 78 Q N 0.809 120.622 119.800 0.021 0.000 2.286 78 Q HA 0.299 4.638 4.340 -0.000 0.000 0.257 78 Q C -0.041 176.006 176.000 0.079 0.000 0.941 78 Q CA 0.048 55.873 55.803 0.037 0.000 0.912 78 Q CB 0.752 29.500 28.738 0.017 0.000 1.192 78 Q HN 0.018 nan 8.270 nan 0.000 0.410 79 T N 3.384 117.994 114.554 0.093 0.000 2.908 79 T HA 0.002 4.352 4.350 -0.000 0.000 0.301 79 T C 1.061 175.838 174.700 0.128 0.000 1.019 79 T CA 0.374 62.560 62.100 0.144 0.000 1.152 79 T CB 0.335 69.281 68.868 0.130 0.000 0.966 79 T HN 0.487 nan 8.240 nan 0.000 0.540 80 L N 1.761 123.109 121.223 0.210 0.000 2.349 80 L HA 0.337 4.677 4.340 -0.000 0.000 0.200 80 L C -0.283 176.667 176.870 0.133 0.000 1.064 80 L CA 0.455 55.413 54.840 0.197 0.000 0.821 80 L CB 0.309 42.565 42.059 0.329 0.000 1.027 80 L HN 0.581 nan 8.230 nan 0.000 0.476 81 Y N -1.389 119.058 120.300 0.245 0.000 2.442 81 Y HA 0.318 4.868 4.550 -0.000 0.000 0.330 81 Y C -1.213 174.846 175.900 0.265 0.000 1.100 81 Y CA -0.780 57.457 58.100 0.229 0.000 1.034 81 Y CB 2.151 40.736 38.460 0.208 0.000 1.285 81 Y HN -0.182 nan 8.280 nan 0.000 0.440 82 F N 3.833 123.918 119.950 0.224 0.000 2.347 82 F HA 0.627 5.154 4.527 -0.000 0.000 0.366 82 F C 0.695 176.590 175.800 0.159 0.000 1.107 82 F CA 0.354 58.456 58.000 0.170 0.000 1.058 82 F CB 0.299 39.361 39.000 0.103 0.000 1.236 82 F HN 0.735 nan 8.300 nan 0.000 0.456 83 G N 5.378 114.105 108.800 -0.122 0.000 2.566 83 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.280 83 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.280 83 G C 0.755 175.731 174.900 0.128 0.000 1.225 83 G CA 0.470 45.530 45.100 -0.066 0.000 0.966 83 G HN 0.863 nan 8.290 nan 0.000 0.560 84 E N 0.402 120.682 120.200 0.134 0.000 2.489 84 E HA 0.178 4.528 4.350 -0.000 0.000 0.193 84 E C 0.610 177.423 176.600 0.355 0.000 1.057 84 E CA 0.411 56.934 56.400 0.205 0.000 0.866 84 E CB 0.012 29.774 29.700 0.104 0.000 0.916 84 E HN 0.490 nan 8.360 nan 0.000 0.500 85 K N 2.403 122.983 120.400 0.300 0.000 2.349 85 K HA 0.147 4.467 4.320 -0.000 0.000 0.289 85 K C 0.031 176.658 176.600 0.045 0.000 1.064 85 K CA -0.404 56.000 56.287 0.196 0.000 0.947 85 K CB 1.161 33.768 32.500 0.180 0.000 1.007 85 K HN 0.066 nan 8.250 nan 0.000 0.478 86 R N 2.149 122.531 120.500 -0.196 0.000 2.643 86 R HA 0.131 4.471 4.340 -0.000 0.000 0.270 86 R C -0.139 175.941 176.300 -0.367 0.000 1.061 86 R CA 0.328 55.984 56.100 -0.739 0.000 1.107 86 R CB 0.821 30.816 30.300 -0.508 0.000 0.999 86 R HN 0.807 nan 8.270 nan 0.000 0.460 87 A N 4.339 126.932 122.820 -0.379 0.000 2.185 87 A HA 0.206 4.526 4.320 -0.000 0.000 0.208 87 A C -0.463 177.048 177.584 -0.122 0.000 2.237 87 A CA -0.481 51.461 52.037 -0.159 0.000 1.587 87 A CB -0.568 18.394 19.000 -0.063 0.000 1.091 87 A HN 0.559 nan 8.150 nan 0.000 0.449 88 L N 1.894 123.074 121.223 -0.073 0.000 2.578 88 L HA 0.100 4.440 4.340 -0.000 0.000 0.279 88 L C -0.036 176.807 176.870 -0.044 0.000 1.227 88 L CA 0.362 55.181 54.840 -0.036 0.000 0.900 88 L CB 0.061 42.123 42.059 0.005 0.000 1.144 88 L HN 0.316 nan 8.230 nan 0.000 0.496 89 R N 3.993 124.476 120.500 -0.028 0.000 2.220 89 R HA 0.265 4.605 4.340 -0.000 0.000 0.340 89 R C -0.878 175.422 176.300 -0.000 0.000 1.076 89 R CA -0.209 55.879 56.100 -0.020 0.000 0.920 89 R CB 0.020 30.309 30.300 -0.019 0.000 1.062 89 R HN 0.523 nan 8.270 nan 0.000 0.469 90 D N 2.442 122.848 120.400 0.011 0.000 2.478 90 D HA 0.099 4.739 4.640 -0.000 0.000 0.240 90 D C 0.556 176.873 176.300 0.028 0.000 1.364 90 D CA -0.410 53.604 54.000 0.022 0.000 0.987 90 D CB 0.738 41.559 40.800 0.035 0.000 1.328 90 D HN 0.204 nan 8.370 nan 0.000 0.584 91 N N 2.167 120.880 118.700 0.021 0.000 2.182 91 N HA -0.189 4.551 4.740 -0.000 0.000 0.192 91 N C 1.353 176.879 175.510 0.026 0.000 1.007 91 N CA 1.110 54.173 53.050 0.022 0.000 0.873 91 N CB 0.159 38.655 38.487 0.015 0.000 0.998 91 N HN 0.510 nan 8.380 nan 0.000 0.436 92 R N -0.018 120.495 120.500 0.023 0.000 2.189 92 R HA 0.096 4.436 4.340 -0.000 0.000 0.223 92 R C 0.560 176.872 176.300 0.020 0.000 1.092 92 R CA 0.440 56.550 56.100 0.016 0.000 0.989 92 R CB 0.096 30.403 30.300 0.011 0.000 0.876 92 R HN 0.209 nan 8.270 nan 0.000 0.457 93 I N 1.872 122.469 120.570 0.046 0.000 2.325 93 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 93 I C 0.025 176.212 176.117 0.116 0.000 1.019 93 I CA -0.051 61.293 61.300 0.073 0.000 1.302 93 I CB 1.182 39.256 38.000 0.124 0.000 1.401 93 I HN 0.050 nan 8.210 nan 0.000 0.485 94 Q N 4.867 124.705 119.800 0.064 0.000 2.351 94 Q HA 0.563 4.903 4.340 -0.000 0.000 0.273 94 Q C -1.095 174.866 176.000 -0.064 0.000 1.077 94 Q CA -1.142 54.692 55.803 0.053 0.000 0.843 94 Q CB 3.171 31.911 28.738 0.004 0.000 1.367 94 Q HN 0.447 nan 8.270 nan 0.000 0.449 95 L N 1.393 122.533 121.223 -0.137 0.000 2.276 95 L HA 0.189 4.529 4.340 -0.000 0.000 0.286 95 L C 0.044 176.798 176.870 -0.192 0.000 1.061 95 L CA 0.197 54.801 54.840 -0.393 0.000 0.807 95 L CB 1.179 42.961 42.059 -0.461 0.000 1.177 95 L HN 0.614 nan 8.230 nan 0.000 0.429 96 V N 2.977 122.781 119.914 -0.183 0.000 2.500 96 V HA 0.162 4.282 4.120 -0.000 0.000 0.243 96 V C 0.743 176.784 176.094 -0.088 0.000 1.039 96 V CA 1.357 63.591 62.300 -0.109 0.000 1.053 96 V CB 0.140 31.904 31.823 -0.097 0.000 0.695 96 V HN 0.908 nan 8.190 nan 0.000 0.463 97 T N -1.402 113.092 114.554 -0.100 0.000 3.128 97 T HA 0.299 4.649 4.350 -0.000 0.000 0.363 97 T C -1.511 173.146 174.700 -0.071 0.000 1.610 97 T CA -0.181 61.877 62.100 -0.069 0.000 1.126 97 T CB 1.533 70.375 68.868 -0.043 0.000 1.416 97 T HN 0.092 nan 8.240 nan 0.000 0.480 98 S N 2.819 118.484 115.700 -0.059 0.000 2.774 98 S HA 0.717 5.186 4.470 -0.000 0.000 0.297 98 S C -0.156 174.411 174.600 -0.054 0.000 1.143 98 S CA -0.089 58.076 58.200 -0.059 0.000 1.090 98 S CB 0.415 63.583 63.200 -0.053 0.000 1.019 98 S HN 1.012 nan 8.310 nan 0.000 0.482 99 T N 2.283 116.800 114.554 -0.061 0.000 2.883 99 T HA 0.655 5.005 4.350 -0.000 0.000 0.284 99 T C -2.384 172.232 174.700 -0.139 0.000 1.041 99 T CA -1.754 60.308 62.100 -0.063 0.000 1.007 99 T CB 0.951 69.818 68.868 -0.001 0.000 1.220 99 T HN 0.219 nan 8.240 nan 0.000 0.552 100 P HA 0.087 nan 4.420 nan 0.000 0.229 100 P C 0.860 177.931 177.300 -0.381 0.000 1.160 100 P CA 0.719 63.533 63.100 -0.477 0.000 0.777 100 P CB 0.017 31.254 31.700 -0.772 0.000 0.814 101 H N -1.844 117.247 119.070 0.035 0.000 2.705 101 H HA 0.298 4.854 4.556 -0.000 0.000 0.269 101 H C 0.411 175.682 175.328 -0.095 0.000 0.998 101 H CA 0.291 56.359 56.048 0.032 0.000 1.193 101 H CB 1.147 30.939 29.762 0.049 0.000 1.485 101 H HN 0.255 nan 8.280 nan 0.000 0.521 102 E N 1.031 121.219 120.200 -0.019 0.000 2.321 102 E HA 0.349 4.699 4.350 -0.000 0.000 0.278 102 E C -1.905 174.648 176.600 -0.079 0.000 0.902 102 E CA -0.848 55.505 56.400 -0.078 0.000 0.758 102 E CB 2.191 31.863 29.700 -0.046 0.000 1.213 102 E HN -0.012 nan 8.360 nan 0.000 0.426 103 L N 2.993 124.173 121.223 -0.072 0.000 2.446 103 L HA 0.540 4.879 4.340 -0.000 0.000 0.268 103 L C -1.744 175.240 176.870 0.191 0.000 0.975 103 L CA -0.114 54.727 54.840 0.002 0.000 0.848 103 L CB 1.851 43.874 42.059 -0.061 0.000 1.225 103 L HN 0.447 nan 8.230 nan 0.000 0.410 104 S N 5.942 121.699 115.700 0.095 0.000 2.521 104 S HA 0.842 5.312 4.470 -0.000 0.000 0.295 104 S C -0.605 173.936 174.600 -0.099 0.000 1.098 104 S CA -0.564 57.674 58.200 0.062 0.000 0.999 104 S CB 1.557 64.751 63.200 -0.011 0.000 1.034 104 S HN 0.659 nan 8.310 nan 0.000 0.483 105 I N -0.269 120.165 120.570 -0.225 0.000 3.042 105 I HA 0.908 5.078 4.170 -0.000 0.000 0.310 105 I C -0.592 175.363 176.117 -0.269 0.000 1.117 105 I CA -0.880 60.249 61.300 -0.285 0.000 1.003 105 I CB 2.404 40.218 38.000 -0.310 0.000 1.228 105 I HN 0.621 nan 8.210 nan 0.000 0.443 106 S N 3.248 118.834 115.700 -0.190 0.000 2.568 106 S HA 0.789 5.259 4.470 -0.000 0.000 0.293 106 S C -0.838 173.687 174.600 -0.126 0.000 1.089 106 S CA -0.734 57.366 58.200 -0.166 0.000 0.945 106 S CB 1.923 65.054 63.200 -0.115 0.000 1.077 106 S HN 0.635 nan 8.310 nan 0.000 0.485 107 I N 2.671 123.161 120.570 -0.133 0.000 2.448 107 I HA 0.324 4.494 4.170 -0.000 0.000 0.281 107 I C 0.125 176.201 176.117 -0.068 0.000 1.027 107 I CA -0.512 60.736 61.300 -0.087 0.000 1.111 107 I CB 1.992 39.926 38.000 -0.110 0.000 1.236 107 I HN 0.860 nan 8.210 nan 0.000 0.452 108 S N 4.599 120.275 115.700 -0.039 0.000 2.632 108 S HA 0.346 4.816 4.470 -0.000 0.000 0.271 108 S C 0.638 175.226 174.600 -0.021 0.000 1.260 108 S CA -0.494 57.687 58.200 -0.032 0.000 1.010 108 S CB 1.357 64.544 63.200 -0.022 0.000 0.965 108 S HN 0.773 nan 8.310 nan 0.000 0.534 109 N N 0.223 118.911 118.700 -0.019 0.000 2.714 109 N HA -0.137 4.603 4.740 -0.000 0.000 0.253 109 N C -0.533 174.971 175.510 -0.010 0.000 1.024 109 N CA 0.403 53.445 53.050 -0.012 0.000 0.726 109 N CB -1.107 37.376 38.487 -0.006 0.000 0.908 109 N HN 0.586 nan 8.380 nan 0.000 0.542 110 V N 0.557 120.460 119.914 -0.017 0.000 2.788 110 V HA 0.348 4.468 4.120 -0.000 0.000 0.307 110 V C 1.118 177.212 176.094 -0.001 0.000 1.069 110 V CA 0.945 63.237 62.300 -0.013 0.000 1.173 110 V CB 1.258 33.065 31.823 -0.028 0.000 0.925 110 V HN 0.506 nan 8.190 nan 0.000 0.492 111 A N 3.846 126.672 122.820 0.010 0.000 2.485 111 A HA 0.725 5.045 4.320 -0.000 0.000 0.292 111 A C 0.578 178.175 177.584 0.023 0.000 1.147 111 A CA -0.766 51.279 52.037 0.014 0.000 0.750 111 A CB 1.131 20.140 19.000 0.015 0.000 1.331 111 A HN 0.698 nan 8.150 nan 0.000 0.419 112 L N 0.310 121.545 121.223 0.020 0.000 2.079 112 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 112 L C 2.757 179.646 176.870 0.031 0.000 1.081 112 L CA 1.770 56.624 54.840 0.024 0.000 0.752 112 L CB -0.551 41.519 42.059 0.017 0.000 0.896 112 L HN 0.867 nan 8.230 nan 0.000 0.433 113 A N -0.652 122.185 122.820 0.028 0.000 2.234 113 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 113 A C 1.665 179.277 177.584 0.046 0.000 1.167 113 A CA 1.552 53.606 52.037 0.028 0.000 0.698 113 A CB -0.412 18.601 19.000 0.022 0.000 0.779 113 A HN 0.420 nan 8.150 nan 0.000 0.475 114 D N -0.222 120.218 120.400 0.068 0.000 2.367 114 D HA 0.024 4.664 4.640 -0.000 0.000 0.207 114 D C 0.224 176.636 176.300 0.185 0.000 1.034 114 D CA 0.001 54.079 54.000 0.131 0.000 0.861 114 D CB 0.013 40.883 40.800 0.116 0.000 0.943 114 D HN 0.553 nan 8.370 nan 0.000 0.515 115 E N 0.789 121.057 120.200 0.114 0.000 2.481 115 E HA 0.301 4.651 4.350 -0.000 0.000 0.263 115 E C 0.641 177.314 176.600 0.122 0.000 0.992 115 E CA 0.446 56.918 56.400 0.120 0.000 0.938 115 E CB 0.836 30.576 29.700 0.066 0.000 0.933 115 E HN 0.209 nan 8.360 nan 0.000 0.453 116 G N 2.464 111.362 108.800 0.164 0.000 2.350 116 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.282 116 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.282 116 G C -1.381 173.624 174.900 0.174 0.000 1.314 116 G CA -0.935 44.225 45.100 0.100 0.000 0.915 116 G HN 0.454 nan 8.290 nan 0.000 0.499 117 E N 0.238 120.485 120.200 0.078 0.000 2.081 117 E HA 0.471 4.821 4.350 -0.000 0.000 0.276 117 E C -1.133 175.518 176.600 0.085 0.000 0.950 117 E CA -0.335 56.150 56.400 0.143 0.000 0.776 117 E CB 1.143 30.898 29.700 0.093 0.000 1.094 117 E HN 0.344 nan 8.360 nan 0.000 0.402 118 Y N 1.137 121.518 120.300 0.134 0.000 2.323 118 Y HA 0.226 4.776 4.550 -0.000 0.000 0.331 118 Y C 0.677 176.786 175.900 0.348 0.000 1.092 118 Y CA -0.452 57.781 58.100 0.221 0.000 1.150 118 Y CB 1.596 40.141 38.460 0.142 0.000 1.200 118 Y HN 0.240 nan 8.280 nan 0.000 0.472 119 T N 2.444 117.249 114.554 0.419 0.000 2.823 119 T HA 0.306 4.656 4.350 -0.000 0.000 0.279 119 T C -1.005 173.723 174.700 0.048 0.000 0.998 119 T CA -0.553 61.679 62.100 0.221 0.000 0.994 119 T CB 0.866 69.792 68.868 0.097 0.000 0.960 119 T HN 0.764 nan 8.240 nan 0.000 0.448 120 c N 3.769 122.176 118.600 -0.322 0.000 2.281 120 c HA 0.731 5.301 4.570 -0.000 0.000 0.325 120 c C 0.169 173.971 174.090 -0.479 0.000 1.282 120 c CA -0.281 55.572 56.329 -0.793 0.000 1.640 120 c CB -1.047 40.738 42.510 -1.208 0.000 2.288 120 c HN 0.892 nan 8.230 nan 0.000 0.507 121 S N 4.729 120.139 115.700 -0.483 0.000 2.537 121 S HA 0.718 5.188 4.470 -0.000 0.000 0.301 121 S C -0.825 173.375 174.600 -0.667 0.000 1.092 121 S CA -0.456 57.408 58.200 -0.561 0.000 1.048 121 S CB 1.601 64.382 63.200 -0.698 0.000 1.053 121 S HN 0.766 nan 8.310 nan 0.000 0.501 122 I N 1.902 122.112 120.570 -0.599 0.000 2.410 122 I HA 0.449 4.619 4.170 -0.000 0.000 0.286 122 I C -1.193 174.658 176.117 -0.444 0.000 1.009 122 I CA -0.918 60.122 61.300 -0.433 0.000 1.111 122 I CB 0.367 38.233 38.000 -0.225 0.000 1.262 122 I HN 0.633 nan 8.210 nan 0.000 0.443 123 F N 6.570 126.484 119.950 -0.059 0.000 2.783 123 F HA 0.145 4.671 4.527 -0.000 0.000 0.338 123 F C 1.286 177.087 175.800 0.001 0.000 1.178 123 F CA -0.272 57.722 58.000 -0.010 0.000 1.343 123 F CB -0.426 38.591 39.000 0.028 0.000 1.496 123 F HN 0.522 nan 8.300 nan 0.000 0.583 124 T N -1.961 112.647 114.554 0.090 0.000 2.771 124 T HA 0.269 4.619 4.350 -0.000 0.000 0.290 124 T C 0.049 174.801 174.700 0.086 0.000 1.005 124 T CA -0.896 61.249 62.100 0.075 0.000 0.944 124 T CB 1.408 70.296 68.868 0.034 0.000 1.147 124 T HN 0.271 nan 8.240 nan 0.000 0.534 125 M N 2.553 122.191 119.600 0.063 0.000 2.043 125 M HA 0.366 4.846 4.480 -0.000 0.000 0.322 125 M C -2.335 173.988 176.300 0.040 0.000 0.962 125 M CA -1.956 53.378 55.300 0.057 0.000 0.927 125 M CB 1.284 33.914 32.600 0.050 0.000 1.466 125 M HN 0.665 nan 8.290 nan 0.000 0.412 126 P HA 0.252 nan 4.420 nan 0.000 0.302 126 P C -0.803 176.526 177.300 0.049 0.000 1.307 126 P CA -0.537 62.592 63.100 0.048 0.000 0.754 126 P CB 0.929 32.652 31.700 0.037 0.000 1.298 127 V N -0.008 119.943 119.914 0.060 0.000 2.881 127 V HA 0.265 4.384 4.120 -0.000 0.000 0.303 127 V C 0.049 176.125 176.094 -0.030 0.000 1.070 127 V CA -0.131 62.186 62.300 0.028 0.000 1.074 127 V CB 0.343 32.218 31.823 0.087 0.000 1.012 127 V HN 0.519 nan 8.190 nan 0.000 0.482 128 R N 2.604 123.043 120.500 -0.101 0.000 2.686 128 R HA 0.729 5.069 4.340 -0.000 0.000 0.286 128 R C -0.692 175.516 176.300 -0.154 0.000 0.969 128 R CA -0.192 55.851 56.100 -0.094 0.000 0.898 128 R CB 2.315 32.575 30.300 -0.067 0.000 1.183 128 R HN 0.964 nan 8.270 nan 0.000 0.456 129 T N -1.301 113.191 114.554 -0.103 0.000 2.901 129 T HA 0.898 5.248 4.350 -0.000 0.000 0.293 129 T C -1.069 173.591 174.700 -0.067 0.000 1.084 129 T CA -1.043 60.987 62.100 -0.117 0.000 1.008 129 T CB 2.191 71.013 68.868 -0.077 0.000 1.170 129 T HN 0.563 nan 8.240 nan 0.000 0.509 130 A N 1.340 124.115 122.820 -0.076 0.000 2.456 130 A HA 0.717 5.037 4.320 -0.000 0.000 0.288 130 A C -0.998 176.604 177.584 0.030 0.000 1.042 130 A CA -0.936 51.096 52.037 -0.009 0.000 0.738 130 A CB 1.436 20.434 19.000 -0.004 0.000 1.266 130 A HN 0.622 nan 8.150 nan 0.000 0.407 131 K N 0.750 121.202 120.400 0.087 0.000 2.205 131 K HA 0.597 4.917 4.320 -0.000 0.000 0.279 131 K C -0.004 176.716 176.600 0.199 0.000 1.027 131 K CA 0.166 56.541 56.287 0.148 0.000 0.932 131 K CB 1.403 33.970 32.500 0.112 0.000 1.032 131 K HN 0.602 nan 8.250 nan 0.000 0.466 132 S N 3.509 119.382 115.700 0.289 0.000 2.596 132 S HA 0.429 4.899 4.470 -0.000 0.000 0.318 132 S C -1.392 173.343 174.600 0.224 0.000 1.097 132 S CA -0.878 57.475 58.200 0.256 0.000 1.080 132 S CB 0.257 63.643 63.200 0.309 0.000 0.991 132 S HN 0.444 nan 8.310 nan 0.000 0.471 133 L N 6.868 128.181 121.223 0.150 0.000 2.281 133 L HA 0.588 4.928 4.340 -0.000 0.000 0.285 133 L C -0.882 176.048 176.870 0.100 0.000 1.074 133 L CA 0.031 54.954 54.840 0.138 0.000 0.817 133 L CB 1.051 43.167 42.059 0.095 0.000 1.168 133 L HN 0.472 nan 8.230 nan 0.000 0.434 134 V N 4.930 124.924 119.914 0.133 0.000 2.370 134 V HA 0.437 4.557 4.120 -0.000 0.000 0.279 134 V C 0.143 176.277 176.094 0.065 0.000 1.029 134 V CA -0.357 61.968 62.300 0.041 0.000 0.870 134 V CB 1.476 33.272 31.823 -0.046 0.000 0.984 134 V HN 0.866 nan 8.190 nan 0.000 0.451 135 T N 5.014 119.584 114.554 0.028 0.000 2.770 135 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 135 T C -0.310 174.397 174.700 0.013 0.000 0.988 135 T CA -0.334 61.783 62.100 0.028 0.000 0.957 135 T CB 1.418 70.300 68.868 0.023 0.000 0.930 135 T HN 0.324 nan 8.240 nan 0.000 0.443 136 V N 5.068 124.993 119.914 0.019 0.000 2.370 136 V HA 0.407 4.527 4.120 -0.000 0.000 0.279 136 V C -0.326 175.773 176.094 0.009 0.000 1.029 136 V CA -0.912 61.394 62.300 0.009 0.000 0.870 136 V CB 1.035 32.866 31.823 0.014 0.000 0.984 136 V HN 0.606 nan 8.190 nan 0.000 0.451 137 L N 4.152 125.377 121.223 0.003 0.000 2.325 137 L HA 0.725 5.065 4.340 -0.000 0.000 0.279 137 L C 0.928 177.799 176.870 0.003 0.000 1.054 137 L CA 0.552 55.394 54.840 0.004 0.000 0.804 137 L CB 1.356 43.416 42.059 0.002 0.000 1.200 137 L HN 0.752 nan 8.230 nan 0.000 0.436 138 G N 2.814 111.616 108.800 0.004 0.000 2.537 138 G HA2 0.533 4.493 3.960 -0.000 0.000 0.273 138 G HA3 0.533 4.493 3.960 -0.000 0.000 0.273 138 G C -0.380 174.521 174.900 0.002 0.000 1.189 138 G CA -0.566 44.536 45.100 0.003 0.000 0.881 138 G HN 0.508 nan 8.290 nan 0.000 0.535 139 I N 2.168 122.738 120.570 0.001 0.000 2.315 139 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 139 I C -1.592 174.525 176.117 0.001 0.000 1.006 139 I CA -1.676 59.624 61.300 0.000 0.000 1.265 139 I CB 1.585 39.585 38.000 -0.000 0.000 1.387 139 I HN 0.299 nan 8.210 nan 0.000 0.475 140 P HA 0.066 nan 4.420 nan 0.000 0.265 140 P C -0.432 176.868 177.300 0.001 0.000 1.193 140 P CA 0.083 63.184 63.100 0.001 0.000 0.765 140 P CB 0.693 32.394 31.700 0.001 0.000 0.823 141 Q N 0.000 119.801 119.800 0.001 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 141 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481