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 3phf_1_X DATA FIRST_RESID 24 DATA SEQUENCE WAYPccHVTQ LRAQHLLALE NISDIYLVSN QTcDGFSLAS LNSPKNGSNQ DATA SEQUENCE LVISRcANGL NVVSFFISIL KRSSSALTGH LRELLTTLET LYGSFSVEDL DATA SEQUENCE FGANLNRY 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 24 W HA 0.000 nan 4.660 nan 0.000 0.303 24 W C 0.000 176.601 176.519 0.137 0.000 1.175 24 W CA 0.000 57.389 57.345 0.073 0.000 1.226 24 W CB 0.000 29.483 29.460 0.039 0.000 1.126 25 A N 1.509 124.485 122.820 0.260 0.000 2.304 25 A HA 0.667 4.987 4.320 0.000 0.000 0.314 25 A C -1.336 176.361 177.584 0.188 0.000 1.187 25 A CA -0.342 51.788 52.037 0.154 0.000 0.810 25 A CB 0.146 19.258 19.000 0.187 0.000 1.183 25 A HN 0.217 nan 8.150 nan 0.000 0.487 26 Y N 2.369 122.635 120.300 -0.056 0.000 2.281 26 Y HA 0.299 4.849 4.550 0.000 0.000 0.337 26 Y C -1.152 174.705 175.900 -0.072 0.000 1.304 26 Y CA -1.791 56.268 58.100 -0.068 0.000 1.465 26 Y CB 0.571 38.971 38.460 -0.099 0.000 1.350 26 Y HN 0.519 nan 8.280 nan 0.000 0.575 27 P HA -0.039 nan 4.420 nan 0.000 0.257 27 P C -0.864 176.396 177.300 -0.066 0.000 1.269 27 P CA 0.046 63.135 63.100 -0.018 0.000 1.122 27 P CB -0.641 31.043 31.700 -0.027 0.000 1.285 28 c N 4.967 123.470 118.600 -0.162 0.000 2.662 28 c HA 0.070 4.640 4.570 0.000 0.000 0.402 28 c C 2.090 175.889 174.090 -0.484 0.000 1.397 28 c CA -0.744 55.371 56.329 -0.356 0.000 1.575 28 c CB -2.019 40.130 42.510 -0.601 0.000 2.406 28 c HN 0.670 nan 8.230 nan 0.000 0.609 29 c N 3.188 121.654 118.600 -0.222 0.000 2.590 29 c HA 0.758 5.328 4.570 0.000 0.000 0.354 29 c C 0.071 174.190 174.090 0.049 0.000 1.622 29 c CA -0.542 55.734 56.329 -0.088 0.000 2.050 29 c CB 0.128 42.635 42.510 -0.005 0.000 1.960 29 c HN 0.866 nan 8.230 nan 0.000 0.550 30 H N -1.280 117.812 119.070 0.036 0.000 2.895 30 H HA 0.738 5.294 4.556 0.000 0.000 0.373 30 H C -0.743 174.606 175.328 0.034 0.000 1.174 30 H CA -0.345 55.763 56.048 0.099 0.000 1.144 30 H CB 1.667 31.527 29.762 0.163 0.000 1.793 30 H HN 0.769 nan 8.280 nan 0.000 0.551 31 V N 1.280 120.824 119.914 -0.616 0.000 3.166 31 V HA 0.824 4.944 4.120 0.000 0.000 0.317 31 V C -0.624 175.168 176.094 -0.503 0.000 1.136 31 V CA -0.717 61.325 62.300 -0.429 0.000 1.035 31 V CB 1.782 33.459 31.823 -0.243 0.000 1.110 31 V HN 0.993 nan 8.190 nan 0.000 0.450 32 T N -0.898 113.507 114.554 -0.249 0.000 3.578 32 T HA 0.239 4.589 4.350 0.000 0.000 0.343 32 T C 0.022 174.653 174.700 -0.115 0.000 1.126 32 T CA -0.485 61.516 62.100 -0.164 0.000 1.092 32 T CB 1.384 70.187 68.868 -0.108 0.000 1.160 32 T HN 0.711 nan 8.240 nan 0.000 0.469 33 Q N 1.678 121.419 119.800 -0.098 0.000 2.592 33 Q HA -0.032 4.308 4.340 0.000 0.000 0.219 33 Q C 0.035 175.987 176.000 -0.081 0.000 0.984 33 Q CA 0.605 56.359 55.803 -0.082 0.000 0.911 33 Q CB -0.541 28.157 28.738 -0.066 0.000 0.962 33 Q HN 0.755 nan 8.270 nan 0.000 0.532 34 L N 0.674 121.845 121.223 -0.087 0.000 3.472 34 L HA -0.217 4.123 4.340 0.000 0.000 0.596 34 L C -0.063 176.749 176.870 -0.097 0.000 1.310 34 L CA -0.049 54.728 54.840 -0.105 0.000 0.966 34 L CB -1.329 40.655 42.059 -0.125 0.000 1.626 34 L HN 0.297 nan 8.230 nan 0.000 0.865 35 R N 2.520 122.975 120.500 -0.076 0.000 2.723 35 R HA 0.207 4.547 4.340 0.000 0.000 0.358 35 R C 1.308 177.570 176.300 -0.065 0.000 0.966 35 R CA 1.032 57.096 56.100 -0.060 0.000 1.022 35 R CB -0.036 30.238 30.300 -0.044 0.000 0.945 35 R HN 0.750 nan 8.270 nan 0.000 0.420 36 A N 2.499 125.281 122.820 -0.064 0.000 2.996 36 A HA -0.236 4.084 4.320 0.000 0.000 0.257 36 A C 0.122 177.658 177.584 -0.080 0.000 1.394 36 A CA 1.506 53.508 52.037 -0.057 0.000 0.820 36 A CB -1.791 17.185 19.000 -0.039 0.000 1.054 36 A HN 0.868 nan 8.150 nan 0.000 0.619 37 Q N -1.043 118.677 119.800 -0.132 0.000 3.156 37 Q HA 0.727 5.067 4.340 0.000 0.000 0.301 37 Q C 0.474 176.351 176.000 -0.204 0.000 1.026 37 Q CA -0.274 55.392 55.803 -0.229 0.000 0.827 37 Q CB 0.446 28.917 28.738 -0.445 0.000 1.490 37 Q HN 0.996 nan 8.270 nan 0.000 0.492 38 H N -0.569 118.489 119.070 -0.020 0.000 1.964 38 H HA 0.569 5.125 4.556 0.000 0.000 0.305 38 H C 0.495 175.805 175.328 -0.029 0.000 1.823 38 H CA -0.345 55.689 56.048 -0.023 0.000 1.402 38 H CB 0.125 29.875 29.762 -0.020 0.000 1.726 38 H HN 0.603 nan 8.280 nan 0.000 0.586 39 L N -3.072 118.260 121.223 0.182 0.000 2.816 39 L HA 0.510 4.850 4.340 0.000 0.000 0.262 39 L C -1.445 175.471 176.870 0.077 0.000 1.106 39 L CA -1.089 53.797 54.840 0.077 0.000 0.973 39 L CB 1.101 43.162 42.059 0.003 0.000 1.570 39 L HN 0.536 nan 8.230 nan 0.000 0.379 40 L N 1.136 122.368 121.223 0.016 0.000 2.333 40 L HA 0.826 5.166 4.340 0.000 0.000 0.280 40 L C 0.387 177.234 176.870 -0.038 0.000 1.004 40 L CA -0.008 54.830 54.840 -0.004 0.000 0.820 40 L CB 1.628 43.684 42.059 -0.006 0.000 1.247 40 L HN 0.917 nan 8.230 nan 0.000 0.416 41 A N 3.849 126.648 122.820 -0.035 0.000 2.287 41 A HA 0.395 4.715 4.320 0.000 0.000 0.273 41 A C 1.066 178.617 177.584 -0.055 0.000 1.091 41 A CA -0.294 51.713 52.037 -0.050 0.000 0.817 41 A CB 0.402 19.382 19.000 -0.034 0.000 1.069 41 A HN 0.880 nan 8.150 nan 0.000 0.492 42 L N -0.442 120.741 121.223 -0.067 0.000 2.191 42 L HA -0.144 4.196 4.340 0.000 0.000 0.212 42 L C 2.229 179.089 176.870 -0.017 0.000 1.103 42 L CA 1.565 56.374 54.840 -0.052 0.000 0.769 42 L CB -0.285 41.748 42.059 -0.044 0.000 0.908 42 L HN 0.972 nan 8.230 nan 0.000 0.438 43 E N 0.173 120.362 120.200 -0.017 0.000 2.455 43 E HA -0.202 4.148 4.350 0.000 0.000 0.202 43 E C 1.537 178.132 176.600 -0.008 0.000 1.045 43 E CA 1.071 57.465 56.400 -0.008 0.000 0.872 43 E CB 0.029 29.722 29.700 -0.012 0.000 0.792 43 E HN 0.531 nan 8.360 nan 0.000 0.542 44 N N -1.054 117.639 118.700 -0.011 0.000 2.545 44 N HA 0.148 4.888 4.740 0.000 0.000 0.190 44 N C -0.095 175.415 175.510 -0.001 0.000 1.043 44 N CA 0.011 53.056 53.050 -0.007 0.000 0.879 44 N CB 0.402 38.882 38.487 -0.011 0.000 1.210 44 N HN 0.071 nan 8.380 nan 0.000 0.437 45 I N 0.008 120.577 120.570 -0.002 0.000 2.588 45 I HA 0.111 4.281 4.170 0.000 0.000 0.283 45 I C 0.352 176.476 176.117 0.012 0.000 1.119 45 I CA 0.376 61.680 61.300 0.006 0.000 1.419 45 I CB 1.299 39.305 38.000 0.009 0.000 1.394 45 I HN -0.099 nan 8.210 nan 0.000 0.562 46 S N 2.540 118.240 115.700 0.000 0.000 2.847 46 S HA 0.208 4.678 4.470 0.000 0.000 0.254 46 S C -0.418 174.154 174.600 -0.048 0.000 1.039 46 S CA -0.256 57.939 58.200 -0.008 0.000 1.113 46 S CB 0.106 63.303 63.200 -0.005 0.000 1.092 46 S HN 0.748 nan 8.310 nan 0.000 0.620 47 D N 0.776 121.130 120.400 -0.078 0.000 2.937 47 D HA 0.399 5.039 4.640 0.000 0.000 0.215 47 D C -1.317 174.825 176.300 -0.262 0.000 1.274 47 D CA -0.167 53.705 54.000 -0.213 0.000 0.869 47 D CB 1.958 42.625 40.800 -0.221 0.000 1.675 47 D HN 0.114 nan 8.370 nan 0.000 0.538 48 I N 2.428 122.758 120.570 -0.400 0.000 2.529 48 I HA 0.205 4.375 4.170 0.000 0.000 0.284 48 I C -1.246 174.637 176.117 -0.390 0.000 1.088 48 I CA -0.687 60.442 61.300 -0.285 0.000 1.062 48 I CB 1.356 39.294 38.000 -0.104 0.000 1.218 48 I HN 0.172 nan 8.210 nan 0.000 0.442 49 Y N 6.253 126.525 120.300 -0.047 0.000 2.320 49 Y HA 0.591 5.141 4.550 0.000 0.000 0.334 49 Y C 0.054 175.888 175.900 -0.109 0.000 1.055 49 Y CA -0.478 57.562 58.100 -0.099 0.000 1.143 49 Y CB 1.088 39.495 38.460 -0.088 0.000 1.193 49 Y HN 0.305 nan 8.280 nan 0.000 0.477 50 L N 3.949 125.168 121.223 -0.006 0.000 2.322 50 L HA 0.775 5.115 4.340 0.000 0.000 0.269 50 L C -0.218 176.616 176.870 -0.059 0.000 1.012 50 L CA -1.429 53.401 54.840 -0.016 0.000 0.815 50 L CB 1.764 43.819 42.059 -0.006 0.000 1.295 50 L HN 0.439 nan 8.230 nan 0.000 0.438 51 V N -1.721 118.206 119.914 0.020 0.000 3.193 51 V HA 0.753 4.873 4.120 0.000 0.000 0.320 51 V C 0.143 176.314 176.094 0.127 0.000 1.112 51 V CA -0.644 61.670 62.300 0.024 0.000 1.026 51 V CB 1.562 33.430 31.823 0.075 0.000 1.128 51 V HN 0.872 nan 8.190 nan 0.000 0.452 52 S N 0.490 116.191 115.700 0.002 0.000 2.722 52 S HA 0.316 4.786 4.470 0.000 0.000 0.292 52 S C 0.595 175.064 174.600 -0.218 0.000 1.135 52 S CA -0.181 57.946 58.200 -0.122 0.000 1.003 52 S CB 1.054 64.111 63.200 -0.238 0.000 1.067 52 S HN 1.111 nan 8.310 nan 0.000 0.546 53 N N 0.365 118.730 118.700 -0.558 0.000 2.523 53 N HA -0.097 4.643 4.740 0.000 0.000 0.208 53 N C 0.539 175.884 175.510 -0.274 0.000 1.313 53 N CA 0.424 53.056 53.050 -0.696 0.000 0.853 53 N CB -0.573 37.460 38.487 -0.756 0.000 1.090 53 N HN 0.939 nan 8.380 nan 0.000 0.463 54 Q N -3.531 116.156 119.800 -0.188 0.000 1.580 54 Q HA -0.039 4.301 4.340 0.000 0.000 0.161 54 Q C 1.038 176.938 176.000 -0.168 0.000 0.694 54 Q CA 0.193 55.929 55.803 -0.112 0.000 0.719 54 Q CB -0.639 28.068 28.738 -0.053 0.000 1.184 54 Q HN 0.039 nan 8.270 nan 0.000 0.367 55 T N 0.561 114.930 114.554 -0.309 0.000 2.502 55 T HA -0.179 4.171 4.350 0.000 0.000 0.258 55 T C 1.697 176.358 174.700 -0.064 0.000 1.146 55 T CA 2.267 64.134 62.100 -0.389 0.000 1.208 55 T CB -0.563 68.134 68.868 -0.284 0.000 0.864 55 T HN 0.529 nan 8.240 nan 0.000 0.402 56 c N 0.759 119.372 118.600 0.022 0.000 7.308 56 c HA 0.278 4.848 4.570 0.000 0.000 0.282 56 c C 1.340 175.480 174.090 0.084 0.000 1.251 56 c CA 0.790 57.191 56.329 0.120 0.000 1.960 56 c CB -0.767 41.854 42.510 0.185 0.000 1.904 56 c HN 0.860 nan 8.230 nan 0.000 0.355 57 D N -1.721 118.655 120.400 -0.040 0.000 3.285 57 D HA 0.331 4.971 4.640 0.000 0.000 0.273 57 D C 0.557 176.543 176.300 -0.524 0.000 1.295 57 D CA 0.837 54.671 54.000 -0.277 0.000 0.762 57 D CB -0.296 40.278 40.800 -0.377 0.000 1.379 57 D HN 0.730 nan 8.370 nan 0.000 0.612 58 G N 0.653 109.359 108.800 -0.157 0.000 2.284 58 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 58 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 58 G C 0.228 175.279 174.900 0.252 0.000 0.997 58 G CA 0.323 45.431 45.100 0.013 0.000 0.621 58 G HN 0.354 nan 8.290 nan 0.000 0.534 59 F N 2.231 122.302 119.950 0.200 0.000 2.502 59 F HA 0.553 5.080 4.527 0.000 0.000 0.371 59 F C 1.187 176.943 175.800 -0.073 0.000 1.083 59 F CA -0.741 57.309 58.000 0.082 0.000 1.174 59 F CB 1.190 40.280 39.000 0.151 0.000 1.096 59 F HN 0.050 nan 8.300 nan 0.000 0.545 60 S N 6.057 121.560 115.700 -0.329 0.000 2.700 60 S HA 0.442 4.912 4.470 0.000 0.000 0.321 60 S C -0.323 174.099 174.600 -0.297 0.000 1.161 60 S CA -0.480 57.155 58.200 -0.942 0.000 1.078 60 S CB -0.854 61.455 63.200 -1.486 0.000 1.302 60 S HN 0.500 nan 8.310 nan 0.000 0.540 61 L N 3.705 124.871 121.223 -0.096 0.000 2.334 61 L HA 0.895 5.235 4.340 0.000 0.000 0.272 61 L C 0.136 177.000 176.870 -0.010 0.000 1.020 61 L CA -0.827 54.001 54.840 -0.020 0.000 0.812 61 L CB 1.844 43.931 42.059 0.046 0.000 1.264 61 L HN 0.631 nan 8.230 nan 0.000 0.439 62 A N 0.859 123.681 122.820 0.004 0.000 2.498 62 A HA 0.817 5.137 4.320 0.000 0.000 0.298 62 A C -1.104 176.510 177.584 0.049 0.000 1.075 62 A CA -0.481 51.574 52.037 0.030 0.000 0.714 62 A CB 1.902 20.923 19.000 0.035 0.000 1.299 62 A HN 0.535 nan 8.150 nan 0.000 0.407 63 S N 0.970 116.727 115.700 0.095 0.000 2.498 63 S HA 0.536 5.006 4.470 0.000 0.000 0.317 63 S C -0.729 173.940 174.600 0.116 0.000 1.090 63 S CA -0.375 57.904 58.200 0.131 0.000 1.089 63 S CB 0.725 64.063 63.200 0.230 0.000 0.997 63 S HN 0.516 nan 8.310 nan 0.000 0.470 64 L N 3.906 125.174 121.223 0.074 0.000 2.270 64 L HA 0.407 4.747 4.340 0.000 0.000 0.286 64 L C -0.461 176.445 176.870 0.060 0.000 1.059 64 L CA -0.583 54.284 54.840 0.045 0.000 0.839 64 L CB 0.169 42.239 42.059 0.020 0.000 1.221 64 L HN 0.480 nan 8.230 nan 0.000 0.431 65 N N 1.824 120.559 118.700 0.058 0.000 2.421 65 N HA 0.463 5.203 4.740 0.000 0.000 0.285 65 N C -0.796 174.736 175.510 0.036 0.000 1.027 65 N CA -0.313 52.785 53.050 0.079 0.000 0.918 65 N CB 1.853 40.435 38.487 0.158 0.000 1.152 65 N HN 0.493 nan 8.380 nan 0.000 0.485 66 S N 1.020 116.742 115.700 0.038 0.000 2.677 66 S HA 0.543 5.013 4.470 0.000 0.000 0.283 66 S C -3.084 171.531 174.600 0.024 0.000 1.159 66 S CA -1.381 56.832 58.200 0.023 0.000 1.001 66 S CB 2.351 65.559 63.200 0.014 0.000 1.032 66 S HN 0.258 nan 8.310 nan 0.000 0.487 67 P HA 0.214 nan 4.420 nan 0.000 0.271 67 P C -0.708 176.599 177.300 0.012 0.000 1.216 67 P CA -0.282 62.830 63.100 0.020 0.000 0.771 67 P CB 0.794 32.505 31.700 0.018 0.000 0.864 68 K N 3.125 123.532 120.400 0.012 0.000 2.132 68 K HA 0.176 4.496 4.320 0.000 0.000 0.241 68 K C 0.834 177.436 176.600 0.004 0.000 1.000 68 K CA -0.389 55.901 56.287 0.005 0.000 0.911 68 K CB 0.721 33.224 32.500 0.006 0.000 1.093 68 K HN 0.564 nan 8.250 nan 0.000 0.460 69 N N -1.029 117.671 118.700 -0.001 0.000 1.742 69 N HA -0.323 4.417 4.740 0.000 0.000 0.162 69 N C 0.846 176.356 175.510 -0.000 0.000 0.678 69 N CA 1.266 54.316 53.050 -0.001 0.000 1.210 69 N CB -1.421 37.067 38.487 0.001 0.000 1.358 69 N HN 0.710 nan 8.380 nan 0.000 0.440 70 G N -0.450 108.351 108.800 0.002 0.000 2.571 70 G HA2 0.396 4.356 3.960 0.000 0.000 0.225 70 G HA3 0.396 4.356 3.960 0.000 0.000 0.225 70 G C 0.456 175.359 174.900 0.004 0.000 1.731 70 G CA 0.980 46.081 45.100 0.002 0.000 0.858 70 G HN 0.690 nan 8.290 nan 0.000 0.611 71 S N -0.068 115.635 115.700 0.006 0.000 2.561 71 S HA 0.312 4.782 4.470 0.000 0.000 0.282 71 S C 0.169 174.776 174.600 0.012 0.000 1.123 71 S CA -0.668 57.537 58.200 0.009 0.000 1.011 71 S CB 0.344 63.549 63.200 0.008 0.000 1.244 71 S HN 0.137 nan 8.310 nan 0.000 0.503 72 N N 2.054 120.763 118.700 0.015 0.000 3.027 72 N HA 0.046 4.786 4.740 0.000 0.000 0.309 72 N C 0.651 176.172 175.510 0.018 0.000 1.222 72 N CA 0.160 53.222 53.050 0.020 0.000 1.187 72 N CB 0.091 38.593 38.487 0.025 0.000 1.458 72 N HN 0.659 nan 8.380 nan 0.000 0.535 73 Q N 0.553 120.362 119.800 0.015 0.000 2.225 73 Q HA 0.094 4.434 4.340 0.000 0.000 0.193 73 Q C -0.282 175.727 176.000 0.015 0.000 0.990 73 Q CA 0.380 56.191 55.803 0.013 0.000 0.841 73 Q CB 0.311 29.054 28.738 0.010 0.000 0.941 73 Q HN 0.300 nan 8.270 nan 0.000 0.516 74 L N 2.263 123.495 121.223 0.015 0.000 2.318 74 L HA 0.408 4.748 4.340 0.000 0.000 0.277 74 L C -1.466 175.416 176.870 0.021 0.000 1.008 74 L CA -0.533 54.316 54.840 0.017 0.000 0.846 74 L CB 1.733 43.799 42.059 0.013 0.000 1.220 74 L HN -0.017 nan 8.230 nan 0.000 0.423 75 V N 6.089 126.020 119.914 0.028 0.000 2.406 75 V HA 0.359 4.479 4.120 0.000 0.000 0.272 75 V C 0.389 176.506 176.094 0.039 0.000 1.043 75 V CA -0.596 61.726 62.300 0.037 0.000 0.915 75 V CB 1.276 33.130 31.823 0.052 0.000 0.988 75 V HN 0.471 nan 8.190 nan 0.000 0.466 76 I N 4.083 124.675 120.570 0.037 0.000 2.371 76 I HA 0.295 4.465 4.170 0.000 0.000 0.290 76 I C 0.453 176.599 176.117 0.049 0.000 1.028 76 I CA 0.639 61.961 61.300 0.037 0.000 1.345 76 I CB 1.399 39.416 38.000 0.029 0.000 1.407 76 I HN 0.661 nan 8.210 nan 0.000 0.501 77 S N 8.074 123.805 115.700 0.051 0.000 2.774 77 S HA 0.597 5.067 4.470 0.000 0.000 0.297 77 S C -0.428 174.202 174.600 0.051 0.000 1.143 77 S CA -0.836 57.403 58.200 0.066 0.000 1.090 77 S CB 0.552 63.801 63.200 0.081 0.000 1.019 77 S HN 0.729 nan 8.310 nan 0.000 0.482 78 R N 1.982 122.509 120.500 0.045 0.000 2.803 78 R HA 0.737 5.077 4.340 0.000 0.000 0.276 78 R C -0.642 175.673 176.300 0.024 0.000 0.978 78 R CA -0.760 55.358 56.100 0.029 0.000 0.939 78 R CB 0.546 30.858 30.300 0.020 0.000 1.179 78 R HN 0.450 nan 8.270 nan 0.000 0.472 79 c N 1.303 119.908 118.600 0.009 0.000 2.605 79 c HA 0.773 5.343 4.570 0.000 0.000 0.404 79 c C 0.296 174.371 174.090 -0.025 0.000 1.284 79 c CA 0.426 56.753 56.329 -0.003 0.000 2.199 79 c CB 0.293 42.794 42.510 -0.014 0.000 2.647 79 c HN 0.872 nan 8.230 nan 0.000 0.604 80 A N 3.677 126.483 122.820 -0.023 0.000 2.564 80 A HA 0.608 4.928 4.320 0.000 0.000 0.288 80 A C -0.776 176.783 177.584 -0.041 0.000 1.164 80 A CA -0.505 51.510 52.037 -0.037 0.000 0.712 80 A CB 0.803 19.788 19.000 -0.024 0.000 1.303 80 A HN 0.815 nan 8.150 nan 0.000 0.418 81 N N 0.498 119.169 118.700 -0.049 0.000 2.406 81 N HA 0.227 4.967 4.740 0.000 0.000 0.251 81 N C 1.236 176.724 175.510 -0.036 0.000 1.069 81 N CA 0.703 53.721 53.050 -0.054 0.000 0.947 81 N CB 1.396 39.849 38.487 -0.056 0.000 1.111 81 N HN 0.758 nan 8.380 nan 0.000 0.497 82 G N 4.377 113.138 108.800 -0.064 0.000 2.628 82 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 82 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 82 G C 1.587 176.477 174.900 -0.016 0.000 1.240 82 G CA 0.816 45.876 45.100 -0.066 0.000 0.792 82 G HN 0.633 nan 8.290 nan 0.000 0.593 83 L N 0.371 121.557 121.223 -0.062 0.000 2.010 83 L HA -0.235 4.105 4.340 0.000 0.000 0.219 83 L C 2.858 179.820 176.870 0.152 0.000 1.077 83 L CA 1.645 56.558 54.840 0.120 0.000 0.773 83 L CB -0.611 41.497 42.059 0.083 0.000 0.892 83 L HN 0.231 nan 8.230 nan 0.000 0.436 84 N N -0.287 118.456 118.700 0.072 0.000 2.069 84 N HA -0.153 4.587 4.740 0.000 0.000 0.191 84 N C 1.869 177.421 175.510 0.071 0.000 1.031 84 N CA 1.607 54.688 53.050 0.052 0.000 0.852 84 N CB -0.317 38.175 38.487 0.008 0.000 1.018 84 N HN 0.138 nan 8.380 nan 0.000 0.423 85 V N 1.339 121.302 119.914 0.081 0.000 2.233 85 V HA -0.194 3.926 4.120 0.000 0.000 0.247 85 V C 2.572 178.867 176.094 0.336 0.000 1.050 85 V CA 1.333 63.733 62.300 0.167 0.000 1.010 85 V CB -0.663 31.266 31.823 0.177 0.000 0.637 85 V HN 0.053 nan 8.190 nan 0.000 0.444 86 V N 1.089 121.155 119.914 0.253 0.000 2.324 86 V HA -0.284 3.836 4.120 0.000 0.000 0.250 86 V C 2.788 178.930 176.094 0.081 0.000 1.060 86 V CA 2.452 64.890 62.300 0.229 0.000 1.042 86 V CB -1.028 30.912 31.823 0.194 0.000 0.650 86 V HN 0.791 nan 8.190 nan 0.000 0.450 87 S N 0.437 116.096 115.700 -0.068 0.000 2.370 87 S HA -0.291 4.179 4.470 0.000 0.000 0.226 87 S C 1.969 176.520 174.600 -0.082 0.000 1.033 87 S CA 1.845 59.896 58.200 -0.248 0.000 1.011 87 S CB -0.879 62.190 63.200 -0.218 0.000 0.852 87 S HN 0.576 nan 8.310 nan 0.000 0.457 88 F N 2.072 121.945 119.950 -0.128 0.000 2.025 88 F HA -0.077 4.450 4.527 0.000 0.000 0.297 88 F C 1.823 177.506 175.800 -0.194 0.000 1.132 88 F CA 1.602 59.486 58.000 -0.195 0.000 1.191 88 F CB -0.934 37.887 39.000 -0.298 0.000 0.963 88 F HN 0.192 nan 8.300 nan 0.000 0.481 89 F N 0.854 120.663 119.950 -0.235 0.000 2.091 89 F HA -0.229 4.298 4.527 0.000 0.000 0.299 89 F C 2.446 178.076 175.800 -0.283 0.000 1.103 89 F CA 1.938 59.739 58.000 -0.332 0.000 1.228 89 F CB -1.006 37.969 39.000 -0.042 0.000 0.984 89 F HN 0.016 nan 8.300 nan 0.000 0.477 90 I N -0.931 119.631 120.570 -0.014 0.000 2.248 90 I HA -0.362 3.808 4.170 0.000 0.000 0.248 90 I C 2.379 178.417 176.117 -0.131 0.000 1.107 90 I CA 1.426 62.681 61.300 -0.075 0.000 1.373 90 I CB -0.573 37.345 38.000 -0.136 0.000 1.055 90 I HN 0.072 nan 8.210 nan 0.000 0.418 91 S N 0.712 116.293 115.700 -0.199 0.000 2.345 91 S HA -0.086 4.384 4.470 0.000 0.000 0.220 91 S C 2.030 176.494 174.600 -0.225 0.000 1.031 91 S CA 1.093 59.174 58.200 -0.198 0.000 0.996 91 S CB -0.230 62.849 63.200 -0.203 0.000 0.882 91 S HN 0.325 nan 8.310 nan 0.000 0.445 92 I N 1.616 121.964 120.570 -0.369 0.000 2.208 92 I HA -0.216 3.954 4.170 0.000 0.000 0.245 92 I C 2.108 178.124 176.117 -0.169 0.000 1.097 92 I CA 1.217 62.322 61.300 -0.324 0.000 1.363 92 I CB -0.487 37.212 38.000 -0.501 0.000 1.051 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 L N 0.429 121.576 121.223 -0.126 0.000 2.012 93 L HA -0.249 4.091 4.340 0.000 0.000 0.210 93 L C 2.586 179.421 176.870 -0.057 0.000 1.073 93 L CA 1.693 56.496 54.840 -0.061 0.000 0.748 93 L CB -0.646 41.394 42.059 -0.031 0.000 0.891 93 L HN 0.197 nan 8.230 nan 0.000 0.431 94 K N 0.026 120.386 120.400 -0.067 0.000 2.057 94 K HA -0.157 4.163 4.320 0.000 0.000 0.207 94 K C 2.127 178.696 176.600 -0.052 0.000 1.049 94 K CA 1.243 57.499 56.287 -0.052 0.000 0.931 94 K CB -0.145 32.322 32.500 -0.054 0.000 0.714 94 K HN 0.183 nan 8.250 nan 0.000 0.440 95 R N 0.531 120.989 120.500 -0.070 0.000 2.328 95 R HA -0.031 4.309 4.340 0.000 0.000 0.207 95 R C 0.740 177.010 176.300 -0.049 0.000 1.056 95 R CA 1.215 57.278 56.100 -0.062 0.000 1.016 95 R CB 0.132 30.384 30.300 -0.080 0.000 0.872 95 R HN 0.151 nan 8.270 nan 0.000 0.471 96 S N -2.307 113.365 115.700 -0.046 0.000 2.941 96 S HA 0.122 4.592 4.470 0.000 0.000 0.248 96 S C 0.753 175.338 174.600 -0.024 0.000 0.962 96 S CA -0.571 57.609 58.200 -0.034 0.000 1.092 96 S CB 0.974 64.153 63.200 -0.036 0.000 1.113 96 S HN 0.019 nan 8.310 nan 0.000 0.512 97 S N 2.656 118.342 115.700 -0.023 0.000 2.400 97 S HA -0.147 4.323 4.470 0.000 0.000 0.232 97 S C 2.050 176.643 174.600 -0.011 0.000 1.025 97 S CA 1.859 60.049 58.200 -0.016 0.000 0.993 97 S CB -0.574 62.617 63.200 -0.016 0.000 0.808 97 S HN 0.881 nan 8.310 nan 0.000 0.478 98 S N 0.187 115.880 115.700 -0.012 0.000 2.547 98 S HA 0.263 4.733 4.470 0.000 0.000 0.235 98 S C 0.884 175.480 174.600 -0.007 0.000 0.980 98 S CA 0.579 58.774 58.200 -0.009 0.000 0.941 98 S CB -0.174 63.020 63.200 -0.009 0.000 0.763 98 S HN 0.624 nan 8.310 nan 0.000 0.532 99 A N 0.599 123.414 122.820 -0.008 0.000 2.795 99 A HA 0.626 4.946 4.320 0.000 0.000 0.282 99 A C -0.462 177.121 177.584 -0.002 0.000 0.964 99 A CA -0.769 51.265 52.037 -0.005 0.000 1.045 99 A CB -0.118 18.878 19.000 -0.007 0.000 1.174 99 A HN 0.655 nan 8.150 nan 0.000 0.493 100 L N -3.804 117.419 121.223 -0.000 0.000 2.592 100 L HA 0.887 5.227 4.340 0.000 0.000 0.258 100 L C -0.679 176.197 176.870 0.009 0.000 0.926 100 L CA -0.376 54.467 54.840 0.005 0.000 0.885 100 L CB 0.891 42.953 42.059 0.005 0.000 1.380 100 L HN -0.040 nan 8.230 nan 0.000 0.415 101 T N -0.505 114.060 114.554 0.017 0.000 2.696 101 T HA 0.937 5.287 4.350 0.000 0.000 0.291 101 T C 0.329 175.053 174.700 0.040 0.000 1.095 101 T CA -0.067 62.045 62.100 0.020 0.000 1.026 101 T CB 1.481 70.359 68.868 0.016 0.000 1.390 101 T HN 1.693 nan 8.240 nan 0.000 0.513 102 G N 0.589 109.414 108.800 0.042 0.000 2.527 102 G HA2 -0.306 3.654 3.960 0.000 0.000 0.268 102 G HA3 -0.306 3.654 3.960 0.000 0.000 0.268 102 G C 0.450 175.398 174.900 0.081 0.000 1.175 102 G CA 1.014 46.164 45.100 0.083 0.000 0.962 102 G HN 0.881 nan 8.290 nan 0.000 0.560 103 H N 0.234 119.296 119.070 -0.012 0.000 2.352 103 H HA 0.078 4.634 4.556 0.000 0.000 0.299 103 H C 2.466 177.783 175.328 -0.018 0.000 1.097 103 H CA 1.631 57.669 56.048 -0.016 0.000 1.311 103 H CB -0.324 29.427 29.762 -0.020 0.000 1.377 103 H HN 0.310 nan 8.280 nan 0.000 0.504 104 L N 0.534 121.828 121.223 0.119 0.000 2.786 104 L HA -0.046 4.294 4.340 0.000 0.000 0.250 104 L C 2.042 178.928 176.870 0.026 0.000 1.151 104 L CA 0.640 55.512 54.840 0.054 0.000 0.910 104 L CB -0.098 41.984 42.059 0.038 0.000 1.082 104 L HN 0.269 nan 8.230 nan 0.000 0.433 105 R N -0.859 119.652 120.500 0.018 0.000 2.561 105 R HA 0.041 4.381 4.340 0.000 0.000 0.213 105 R C 1.578 177.871 176.300 -0.012 0.000 0.885 105 R CA 0.108 56.209 56.100 0.001 0.000 1.002 105 R CB 0.447 30.747 30.300 -0.001 0.000 1.432 105 R HN 0.258 nan 8.270 nan 0.000 0.651 106 E N 0.933 121.118 120.200 -0.025 0.000 2.170 106 E HA -0.100 4.250 4.350 0.000 0.000 0.191 106 E C 1.705 178.286 176.600 -0.031 0.000 0.981 106 E CA 0.646 57.020 56.400 -0.043 0.000 0.830 106 E CB 0.113 29.758 29.700 -0.091 0.000 0.775 106 E HN 0.111 nan 8.360 nan 0.000 0.470 107 L N 1.318 122.530 121.223 -0.018 0.000 2.079 107 L HA -0.166 4.174 4.340 0.000 0.000 0.210 107 L C 2.070 178.934 176.870 -0.010 0.000 1.081 107 L CA 1.401 56.234 54.840 -0.011 0.000 0.752 107 L CB -0.426 41.635 42.059 0.003 0.000 0.896 107 L HN 0.142 nan 8.230 nan 0.000 0.433 108 L N -0.422 120.798 121.223 -0.005 0.000 1.976 108 L HA -0.187 4.153 4.340 0.000 0.000 0.209 108 L C 2.642 179.514 176.870 0.004 0.000 1.071 108 L CA 2.647 57.486 54.840 -0.002 0.000 0.746 108 L CB -1.245 40.810 42.059 -0.007 0.000 0.890 108 L HN 0.601 nan 8.230 nan 0.000 0.432 109 T N -3.660 110.893 114.554 -0.001 0.000 2.759 109 T HA -0.223 4.127 4.350 0.000 0.000 0.269 109 T C 1.727 176.432 174.700 0.008 0.000 1.042 109 T CA 1.908 64.010 62.100 0.003 0.000 1.140 109 T CB -1.522 67.343 68.868 -0.005 0.000 0.864 109 T HN 0.614 nan 8.240 nan 0.000 0.455 110 T N -0.157 114.397 114.554 -0.000 0.000 2.942 110 T HA 0.176 4.526 4.350 0.000 0.000 0.265 110 T C 1.832 176.543 174.700 0.019 0.000 1.062 110 T CA 0.319 62.419 62.100 0.001 0.000 1.139 110 T CB -0.505 68.354 68.868 -0.015 0.000 0.883 110 T HN 0.185 nan 8.240 nan 0.000 0.468 111 L N 1.368 122.605 121.223 0.023 0.000 2.156 111 L HA 0.187 4.527 4.340 0.000 0.000 0.208 111 L C 2.484 179.412 176.870 0.097 0.000 1.095 111 L CA 1.496 56.364 54.840 0.046 0.000 0.770 111 L CB -0.598 41.474 42.059 0.023 0.000 0.914 111 L HN 0.300 nan 8.230 nan 0.000 0.439 112 E N -1.230 119.019 120.200 0.081 0.000 2.072 112 E HA -0.184 4.166 4.350 0.000 0.000 0.191 112 E C 1.926 178.618 176.600 0.152 0.000 0.985 112 E CA 1.731 58.207 56.400 0.127 0.000 0.801 112 E CB -0.205 29.543 29.700 0.079 0.000 0.750 112 E HN 0.606 nan 8.360 nan 0.000 0.452 113 T N 0.993 115.597 114.554 0.084 0.000 2.788 113 T HA -0.179 4.171 4.350 0.000 0.000 0.268 113 T C 1.970 176.701 174.700 0.051 0.000 1.044 113 T CA 0.987 63.119 62.100 0.052 0.000 1.139 113 T CB -0.295 68.583 68.868 0.017 0.000 0.867 113 T HN 0.047 nan 8.240 nan 0.000 0.454 114 L N 0.148 121.420 121.223 0.082 0.000 2.027 114 L HA 0.039 4.379 4.340 0.000 0.000 0.206 114 L C 2.350 179.348 176.870 0.214 0.000 1.074 114 L CA 1.555 56.450 54.840 0.092 0.000 0.745 114 L CB -1.196 40.939 42.059 0.126 0.000 0.898 114 L HN 0.241 nan 8.230 nan 0.000 0.433 115 Y N 0.786 121.173 120.300 0.145 0.000 2.193 115 Y HA -0.122 4.428 4.550 0.000 0.000 0.285 115 Y C 2.112 178.120 175.900 0.180 0.000 1.166 115 Y CA 1.698 59.914 58.100 0.194 0.000 1.181 115 Y CB -0.773 37.757 38.460 0.117 0.000 0.976 115 Y HN 0.250 nan 8.280 nan 0.000 0.520 116 G N -1.591 107.234 108.800 0.042 0.000 3.088 116 G HA2 -0.017 3.943 3.960 0.000 0.000 0.212 116 G HA3 -0.017 3.943 3.960 0.000 0.000 0.212 116 G C 1.444 176.294 174.900 -0.083 0.000 1.173 116 G CA 0.581 45.637 45.100 -0.074 0.000 0.779 116 G HN 0.495 nan 8.290 nan 0.000 0.540 117 S N -0.454 115.180 115.700 -0.110 0.000 2.478 117 S HA 0.312 4.782 4.470 0.000 0.000 0.222 117 S C 0.454 174.850 174.600 -0.340 0.000 1.008 117 S CA -0.452 57.599 58.200 -0.248 0.000 0.928 117 S CB -0.126 62.855 63.200 -0.365 0.000 0.781 117 S HN 0.026 nan 8.310 nan 0.000 0.518 118 F N 3.279 123.168 119.950 -0.103 0.000 2.375 118 F HA 0.540 5.067 4.527 0.000 0.000 0.333 118 F C 0.815 176.542 175.800 -0.121 0.000 1.104 118 F CA -0.651 57.292 58.000 -0.096 0.000 1.149 118 F CB 1.403 40.354 39.000 -0.082 0.000 1.190 118 F HN 0.135 nan 8.300 nan 0.000 0.533 119 S N 1.240 117.003 115.700 0.105 0.000 2.566 119 S HA 0.461 4.931 4.470 0.000 0.000 0.324 119 S C 0.198 174.790 174.600 -0.014 0.000 1.081 119 S CA -0.798 57.407 58.200 0.008 0.000 1.105 119 S CB 1.010 64.201 63.200 -0.014 0.000 0.981 119 S HN 0.360 nan 8.310 nan 0.000 0.464 120 V N 2.967 122.836 119.914 -0.074 0.000 2.244 120 V HA -0.149 3.971 4.120 0.000 0.000 0.244 120 V C 2.234 178.128 176.094 -0.332 0.000 1.042 120 V CA 1.978 64.188 62.300 -0.149 0.000 1.006 120 V CB -1.240 30.495 31.823 -0.146 0.000 0.641 120 V HN 0.892 nan 8.190 nan 0.000 0.446 121 E N 0.924 120.905 120.200 -0.365 0.000 2.448 121 E HA -0.219 4.131 4.350 0.000 0.000 0.203 121 E C 1.269 177.643 176.600 -0.378 0.000 1.046 121 E CA 1.338 57.399 56.400 -0.566 0.000 0.871 121 E CB -0.556 29.069 29.700 -0.125 0.000 0.790 121 E HN 0.642 nan 8.360 nan 0.000 0.545 122 D N -0.589 119.687 120.400 -0.207 0.000 2.305 122 D HA 0.026 4.666 4.640 0.000 0.000 0.206 122 D C 1.004 177.288 176.300 -0.026 0.000 0.974 122 D CA 0.246 54.210 54.000 -0.059 0.000 0.871 122 D CB 0.071 40.860 40.800 -0.019 0.000 0.947 122 D HN 0.098 nan 8.370 nan 0.000 0.516 123 L N 0.057 121.226 121.223 -0.089 0.000 2.456 123 L HA -0.032 4.308 4.340 0.000 0.000 0.224 123 L C 1.455 178.371 176.870 0.077 0.000 1.148 123 L CA 0.721 55.586 54.840 0.042 0.000 0.825 123 L CB -0.539 41.538 42.059 0.029 0.000 0.937 123 L HN -0.013 nan 8.230 nan 0.000 0.450 124 F N 0.215 120.209 119.950 0.074 0.000 2.069 124 F HA -0.116 4.411 4.527 0.000 0.000 0.298 124 F C 2.399 178.228 175.800 0.049 0.000 1.113 124 F CA 1.319 59.349 58.000 0.050 0.000 1.214 124 F CB -1.429 37.594 39.000 0.038 0.000 0.978 124 F HN 0.114 nan 8.300 nan 0.000 0.474 125 G N -1.019 107.936 108.800 0.259 0.000 3.088 125 G HA2 0.371 4.331 3.960 0.000 0.000 0.212 125 G HA3 0.371 4.331 3.960 0.000 0.000 0.212 125 G C 0.411 175.385 174.900 0.123 0.000 1.173 125 G CA 0.445 45.638 45.100 0.155 0.000 0.779 125 G HN 0.462 nan 8.290 nan 0.000 0.540 126 A N 0.282 123.190 122.820 0.147 0.000 2.279 126 A HA 0.546 4.866 4.320 0.000 0.000 0.303 126 A C 0.143 177.817 177.584 0.151 0.000 1.108 126 A CA -0.755 51.377 52.037 0.159 0.000 0.830 126 A CB 0.578 19.727 19.000 0.249 0.000 1.106 126 A HN 0.169 nan 8.150 nan 0.000 0.493 127 N N 2.011 120.797 118.700 0.143 0.000 2.645 127 N HA 0.169 4.910 4.740 0.000 0.000 0.233 127 N C -0.226 175.336 175.510 0.087 0.000 1.058 127 N CA -0.292 52.806 53.050 0.080 0.000 0.942 127 N CB 0.414 38.922 38.487 0.034 0.000 1.210 127 N HN 0.488 nan 8.380 nan 0.000 0.512 128 L N 2.317 123.543 121.223 0.006 0.000 2.633 128 L HA 0.042 4.382 4.340 0.000 0.000 0.235 128 L C 0.828 177.590 176.870 -0.179 0.000 1.163 128 L CA 0.529 55.249 54.840 -0.201 0.000 0.859 128 L CB -0.426 41.503 42.059 -0.217 0.000 0.973 128 L HN 0.388 nan 8.230 nan 0.000 0.451 129 N N -0.065 118.541 118.700 -0.156 0.000 2.458 129 N HA 0.086 4.826 4.740 0.000 0.000 0.274 129 N C 1.269 176.566 175.510 -0.355 0.000 1.242 129 N CA -0.009 52.861 53.050 -0.300 0.000 0.904 129 N CB 0.288 38.666 38.487 -0.182 0.000 1.206 129 N HN 0.281 nan 8.380 nan 0.000 0.510 130 R N 0.077 120.324 120.500 -0.422 0.000 2.328 130 R HA -0.047 4.293 4.340 0.000 0.000 0.207 130 R C -0.455 175.408 176.300 -0.728 0.000 1.056 130 R CA 1.090 56.846 56.100 -0.574 0.000 1.016 130 R CB 0.170 30.063 30.300 -0.679 0.000 0.872 130 R HN 0.089 nan 8.270 nan 0.000 0.471 131 Y N 0.000 120.214 120.300 -0.143 0.000 2.660 131 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 131 Y CA 0.000 58.032 58.100 -0.113 0.000 1.940 131 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758