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 1loj_1_J DATA FIRST_RESID 11 DATA SEQUENCE VQRPLDALGN SLNSPVIIKL KGDREFRGVL KSFDLHMNLV LNDAEELEDG DATA SEQUENCE EVTRRLGTVL IRGDNIVYIS RGKLAA 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 11 V HA 0.000 nan 4.120 nan 0.000 0.000 11 V C 0.000 176.098 176.094 0.006 0.000 0.000 11 V CA 0.000 62.303 62.300 0.004 0.000 0.000 11 V CB 0.000 31.824 31.823 0.002 0.000 0.000 12 Q N 3.580 123.385 119.800 0.008 0.000 2.364 12 Q HA 0.365 4.704 4.340 -0.000 0.000 0.267 12 Q C 0.032 176.038 176.000 0.011 0.000 0.999 12 Q CA -0.403 55.407 55.803 0.013 0.000 0.886 12 Q CB 0.859 29.608 28.738 0.018 0.000 1.243 12 Q HN 0.442 nan 8.270 nan 0.000 0.415 13 R N 2.495 123.003 120.500 0.014 0.000 2.694 13 R HA 0.006 4.346 4.340 -0.000 0.000 0.268 13 R C -1.653 174.653 176.300 0.010 0.000 1.061 13 R CA -1.477 54.631 56.100 0.012 0.000 1.133 13 R CB -0.482 29.828 30.300 0.017 0.000 1.020 13 R HN 0.517 nan 8.270 nan 0.000 0.475 14 P HA -0.207 nan 4.420 nan 0.000 0.218 14 P C 1.143 178.425 177.300 -0.029 0.000 1.165 14 P CA 1.578 64.668 63.100 -0.016 0.000 0.922 14 P CB 0.074 31.764 31.700 -0.017 0.000 0.794 15 L N -1.558 119.663 121.223 -0.003 0.000 2.376 15 L HA -0.112 4.228 4.340 -0.000 0.000 0.219 15 L C 1.772 178.718 176.870 0.127 0.000 1.133 15 L CA 1.106 55.959 54.840 0.022 0.000 0.816 15 L CB -0.745 41.366 42.059 0.086 0.000 0.933 15 L HN 0.008 nan 8.230 nan 0.000 0.449 16 D N 0.401 120.857 120.400 0.093 0.000 2.162 16 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 16 D C 2.298 178.653 176.300 0.092 0.000 0.964 16 D CA 1.284 55.351 54.000 0.113 0.000 0.847 16 D CB 0.126 40.965 40.800 0.065 0.000 0.988 16 D HN 0.206 nan 8.370 nan 0.000 0.480 17 A N 1.274 124.118 122.820 0.039 0.000 1.978 17 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 17 A C 2.234 179.820 177.584 0.004 0.000 1.170 17 A CA 0.769 52.818 52.037 0.019 0.000 0.636 17 A CB -0.864 18.134 19.000 -0.002 0.000 0.810 17 A HN 0.288 nan 8.150 nan 0.000 0.448 18 L N -0.404 120.783 121.223 -0.060 0.000 2.187 18 L HA -0.142 4.198 4.340 -0.000 0.000 0.213 18 L C 2.314 179.177 176.870 -0.012 0.000 1.100 18 L CA 1.238 55.960 54.840 -0.196 0.000 0.765 18 L CB -0.476 41.200 42.059 -0.638 0.000 0.904 18 L HN 0.442 nan 8.230 nan 0.000 0.437 19 G N -0.474 108.467 108.800 0.234 0.000 2.470 19 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 19 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 19 G C 1.181 176.181 174.900 0.167 0.000 1.121 19 G CA 0.539 45.845 45.100 0.343 0.000 0.766 19 G HN 0.421 nan 8.290 nan 0.000 0.553 20 N N 0.629 119.386 118.700 0.095 0.000 2.550 20 N HA -0.007 4.733 4.740 -0.000 0.000 0.186 20 N C 1.683 177.225 175.510 0.053 0.000 1.110 20 N CA 0.500 53.586 53.050 0.060 0.000 0.912 20 N CB 0.234 38.743 38.487 0.037 0.000 0.968 20 N HN 0.157 nan 8.380 nan 0.000 0.448 21 S N 0.144 115.878 115.700 0.057 0.000 2.556 21 S HA 0.255 4.725 4.470 -0.000 0.000 0.216 21 S C 0.727 175.369 174.600 0.070 0.000 0.970 21 S CA -0.352 57.874 58.200 0.043 0.000 0.912 21 S CB 0.494 63.700 63.200 0.010 0.000 0.790 21 S HN 0.206 nan 8.310 nan 0.000 0.504 22 L N 2.676 123.965 121.223 0.110 0.000 2.490 22 L HA 0.092 4.432 4.340 -0.000 0.000 0.274 22 L C 0.556 177.467 176.870 0.069 0.000 1.201 22 L CA -0.076 54.833 54.840 0.114 0.000 0.869 22 L CB 0.018 42.149 42.059 0.121 0.000 1.123 22 L HN 0.278 nan 8.230 nan 0.000 0.484 23 N N 0.154 118.890 118.700 0.061 0.000 2.878 23 N HA -0.168 4.572 4.740 -0.000 0.000 0.247 23 N C -0.357 175.176 175.510 0.038 0.000 1.021 23 N CA 1.032 54.108 53.050 0.043 0.000 0.873 23 N CB -0.877 37.630 38.487 0.034 0.000 1.128 23 N HN 0.553 nan 8.380 nan 0.000 0.571 24 S N 0.624 116.349 115.700 0.041 0.000 2.621 24 S HA 0.589 5.059 4.470 -0.000 0.000 0.302 24 S C -2.312 172.310 174.600 0.036 0.000 1.093 24 S CA -0.952 57.269 58.200 0.035 0.000 1.017 24 S CB 2.741 65.960 63.200 0.032 0.000 1.077 24 S HN -0.010 nan 8.310 nan 0.000 0.517 25 P HA 0.293 nan 4.420 nan 0.000 0.275 25 P C -0.843 176.480 177.300 0.039 0.000 1.227 25 P CA -0.238 62.884 63.100 0.037 0.000 0.781 25 P CB 0.625 32.344 31.700 0.032 0.000 0.906 26 V N 0.529 120.470 119.914 0.045 0.000 3.181 26 V HA 0.633 4.753 4.120 -0.000 0.000 0.308 26 V C -0.555 175.576 176.094 0.062 0.000 1.214 26 V CA -1.197 61.132 62.300 0.049 0.000 1.053 26 V CB 2.145 33.990 31.823 0.037 0.000 1.069 26 V HN 0.296 nan 8.190 nan 0.000 0.441 27 I N 2.524 123.139 120.570 0.075 0.000 2.406 27 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 27 I C -1.144 175.008 176.117 0.059 0.000 0.999 27 I CA -0.587 60.763 61.300 0.083 0.000 1.124 27 I CB 1.962 40.030 38.000 0.113 0.000 1.289 27 I HN 0.416 nan 8.210 nan 0.000 0.441 28 I N 5.843 126.435 120.570 0.037 0.000 2.390 28 I HA 0.293 4.463 4.170 -0.000 0.000 0.283 28 I C -0.057 176.001 176.117 -0.099 0.000 1.016 28 I CA -0.911 60.369 61.300 -0.033 0.000 1.151 28 I CB 1.108 39.110 38.000 0.004 0.000 1.293 28 I HN 0.452 nan 8.210 nan 0.000 0.458 29 K N 7.290 127.469 120.400 -0.368 0.000 2.276 29 K HA 0.595 4.915 4.320 -0.000 0.000 0.285 29 K C -0.879 175.558 176.600 -0.271 0.000 1.062 29 K CA -0.094 55.926 56.287 -0.445 0.000 0.918 29 K CB 0.620 32.451 32.500 -1.115 0.000 1.055 29 K HN 0.519 nan 8.250 nan 0.000 0.477 30 L N 3.143 124.299 121.223 -0.110 0.000 2.331 30 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 30 L C 0.252 177.097 176.870 -0.043 0.000 1.015 30 L CA -1.378 53.429 54.840 -0.054 0.000 0.807 30 L CB 1.243 43.316 42.059 0.023 0.000 1.293 30 L HN 0.508 nan 8.230 nan 0.000 0.451 31 K N 0.484 120.869 120.400 -0.025 0.000 2.401 31 K HA 0.294 4.614 4.320 -0.000 0.000 0.278 31 K C 0.750 177.349 176.600 -0.002 0.000 1.018 31 K CA 0.832 57.112 56.287 -0.012 0.000 0.981 31 K CB 0.443 32.939 32.500 -0.007 0.000 0.933 31 K HN 0.901 nan 8.250 nan 0.000 0.477 32 G N 2.497 111.297 108.800 0.000 0.000 2.157 32 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.239 32 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.239 32 G C -0.133 174.768 174.900 0.002 0.000 0.982 32 G CA -0.041 45.061 45.100 0.004 0.000 0.650 32 G HN 0.896 nan 8.290 nan 0.000 0.527 33 D N -1.004 119.393 120.400 -0.004 0.000 2.945 33 D HA -0.152 4.488 4.640 -0.000 0.000 0.225 33 D C 0.926 177.219 176.300 -0.013 0.000 1.158 33 D CA 1.660 55.655 54.000 -0.008 0.000 0.805 33 D CB -0.574 40.226 40.800 0.001 0.000 1.098 33 D HN 0.781 nan 8.370 nan 0.000 0.426 34 R N 0.235 120.733 120.500 -0.004 0.000 2.546 34 R HA 0.548 4.888 4.340 -0.000 0.000 0.266 34 R C 0.464 176.762 176.300 -0.004 0.000 1.086 34 R CA -0.260 55.836 56.100 -0.006 0.000 1.160 34 R CB 1.367 31.694 30.300 0.045 0.000 1.138 34 R HN 0.144 nan 8.270 nan 0.000 0.567 35 E N 1.083 121.260 120.200 -0.039 0.000 2.352 35 E HA 0.286 4.636 4.350 -0.000 0.000 0.280 35 E C -1.686 174.873 176.600 -0.068 0.000 0.930 35 E CA -0.490 55.905 56.400 -0.008 0.000 0.765 35 E CB 1.183 30.858 29.700 -0.040 0.000 1.219 35 E HN 0.233 nan 8.360 nan 0.000 0.434 36 F N 1.670 121.590 119.950 -0.050 0.000 2.538 36 F HA 0.613 5.140 4.527 -0.000 0.000 0.325 36 F C 0.087 175.874 175.800 -0.020 0.000 1.066 36 F CA -0.535 57.447 58.000 -0.029 0.000 0.946 36 F CB 2.046 41.029 39.000 -0.028 0.000 1.199 36 F HN 0.312 nan 8.300 nan 0.000 0.473 37 R N 0.747 121.339 120.500 0.152 0.000 2.673 37 R HA 0.820 5.160 4.340 -0.000 0.000 0.281 37 R C -0.663 175.702 176.300 0.108 0.000 0.991 37 R CA -1.099 55.060 56.100 0.097 0.000 0.896 37 R CB 2.314 32.640 30.300 0.043 0.000 1.201 37 R HN 0.899 nan 8.270 nan 0.000 0.457 38 G N 0.328 109.181 108.800 0.087 0.000 2.320 38 G HA2 0.255 4.215 3.960 -0.000 0.000 0.296 38 G HA3 0.255 4.215 3.960 -0.000 0.000 0.296 38 G C -1.804 173.132 174.900 0.059 0.000 1.306 38 G CA -0.719 44.427 45.100 0.077 0.000 0.836 38 G HN 0.300 nan 8.290 nan 0.000 0.517 39 V N 1.026 120.972 119.914 0.052 0.000 2.385 39 V HA 0.395 4.515 4.120 -0.000 0.000 0.269 39 V C 0.445 176.569 176.094 0.050 0.000 1.043 39 V CA -0.515 61.813 62.300 0.046 0.000 0.906 39 V CB 1.083 32.930 31.823 0.039 0.000 0.995 39 V HN 0.724 nan 8.190 nan 0.000 0.467 40 L N 7.329 128.585 121.223 0.055 0.000 2.562 40 L HA 0.199 4.539 4.340 -0.000 0.000 0.271 40 L C 1.165 178.084 176.870 0.081 0.000 1.167 40 L CA 0.829 55.712 54.840 0.071 0.000 0.917 40 L CB 0.206 42.311 42.059 0.076 0.000 1.187 40 L HN 0.488 nan 8.230 nan 0.000 0.482 41 K N 2.436 122.882 120.400 0.076 0.000 2.335 41 K HA 0.284 4.604 4.320 -0.000 0.000 0.195 41 K C 0.242 176.881 176.600 0.064 0.000 1.058 41 K CA 0.845 57.167 56.287 0.060 0.000 0.988 41 K CB 0.135 32.657 32.500 0.036 0.000 0.880 41 K HN 0.779 nan 8.250 nan 0.000 0.513 42 S N -0.594 115.168 115.700 0.104 0.000 2.645 42 S HA 0.612 5.082 4.470 -0.000 0.000 0.268 42 S C -1.238 173.489 174.600 0.212 0.000 1.110 42 S CA -1.100 57.144 58.200 0.072 0.000 0.823 42 S CB 0.600 63.779 63.200 -0.036 0.000 1.091 42 S HN 0.111 nan 8.310 nan 0.000 0.466 43 F N -0.524 119.421 119.950 -0.008 0.000 2.779 43 F HA 0.927 5.454 4.527 -0.000 0.000 0.316 43 F C -1.271 174.522 175.800 -0.012 0.000 1.164 43 F CA -0.691 57.304 58.000 -0.008 0.000 0.924 43 F CB 0.355 39.352 39.000 -0.006 0.000 1.348 43 F HN 0.827 nan 8.300 nan 0.000 0.467 44 D N -0.039 120.508 120.400 0.244 0.000 2.732 44 D HA 0.368 5.008 4.640 -0.000 0.000 0.292 44 D C 0.089 176.477 176.300 0.146 0.000 1.135 44 D CA -0.635 53.410 54.000 0.075 0.000 1.071 44 D CB 0.681 41.487 40.800 0.010 0.000 1.457 44 D HN 0.445 nan 8.370 nan 0.000 0.547 45 L N -0.198 121.004 121.223 -0.035 0.000 2.362 45 L HA -0.028 4.312 4.340 -0.000 0.000 0.219 45 L C 1.749 178.593 176.870 -0.042 0.000 1.134 45 L CA 1.172 55.979 54.840 -0.055 0.000 0.807 45 L CB -0.919 41.049 42.059 -0.151 0.000 0.927 45 L HN 0.459 nan 8.230 nan 0.000 0.447 46 H N -1.514 117.592 119.070 0.060 0.000 2.539 46 H HA 0.135 4.690 4.556 -0.000 0.000 0.267 46 H C 1.418 176.767 175.328 0.035 0.000 0.982 46 H CA 0.340 56.410 56.048 0.036 0.000 1.146 46 H CB 0.077 29.853 29.762 0.023 0.000 1.382 46 H HN 0.219 nan 8.280 nan 0.000 0.577 47 M N 0.575 120.275 119.600 0.168 0.000 2.879 47 M HA -0.205 4.275 4.480 -0.000 0.000 0.210 47 M C -1.091 175.266 176.300 0.095 0.000 0.550 47 M CA 0.043 55.405 55.300 0.104 0.000 0.732 47 M CB -0.771 31.852 32.600 0.037 0.000 2.662 47 M HN 0.123 nan 8.290 nan 0.000 0.516 48 N N 1.677 120.458 118.700 0.135 0.000 2.518 48 N HA 0.589 5.328 4.740 -0.000 0.000 0.266 48 N C -0.573 174.997 175.510 0.100 0.000 1.196 48 N CA 0.403 53.504 53.050 0.085 0.000 0.947 48 N CB 0.637 39.182 38.487 0.097 0.000 1.098 48 N HN 0.442 nan 8.380 nan 0.000 0.450 49 L N 0.529 121.779 121.223 0.046 0.000 2.371 49 L HA 0.588 4.928 4.340 -0.000 0.000 0.262 49 L C -0.523 176.360 176.870 0.022 0.000 1.006 49 L CA -1.116 53.762 54.840 0.063 0.000 0.818 49 L CB 2.089 44.157 42.059 0.014 0.000 1.354 49 L HN 0.026 nan 8.230 nan 0.000 0.415 50 V N 3.088 123.028 119.914 0.044 0.000 2.495 50 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 50 V C -0.286 175.823 176.094 0.026 0.000 1.031 50 V CA -0.387 61.924 62.300 0.017 0.000 0.871 50 V CB 2.090 33.925 31.823 0.020 0.000 0.988 50 V HN 0.472 nan 8.190 nan 0.000 0.432 51 L N 4.134 125.365 121.223 0.013 0.000 2.381 51 L HA 0.645 4.985 4.340 -0.000 0.000 0.268 51 L C -0.528 176.365 176.870 0.039 0.000 0.997 51 L CA -0.703 54.156 54.840 0.032 0.000 0.818 51 L CB 2.354 44.436 42.059 0.039 0.000 1.310 51 L HN 0.508 nan 8.230 nan 0.000 0.416 52 N N 0.700 119.426 118.700 0.043 0.000 2.443 52 N HA 0.237 4.977 4.740 -0.000 0.000 0.293 52 N C -0.630 174.909 175.510 0.048 0.000 1.159 52 N CA -0.372 52.702 53.050 0.040 0.000 0.904 52 N CB 1.192 39.698 38.487 0.032 0.000 1.214 52 N HN 0.525 nan 8.380 nan 0.000 0.513 53 D N -0.775 119.651 120.400 0.044 0.000 2.686 53 D HA -0.186 4.454 4.640 -0.000 0.000 0.235 53 D C -0.583 175.752 176.300 0.058 0.000 1.160 53 D CA 0.583 54.608 54.000 0.043 0.000 0.645 53 D CB -0.784 40.037 40.800 0.034 0.000 1.039 53 D HN 0.558 nan 8.370 nan 0.000 0.423 54 A N 0.735 123.604 122.820 0.082 0.000 2.340 54 A HA 0.499 4.818 4.320 -0.000 0.000 0.268 54 A C 0.485 178.128 177.584 0.100 0.000 1.100 54 A CA -0.123 51.992 52.037 0.132 0.000 0.803 54 A CB 0.998 20.124 19.000 0.210 0.000 1.043 54 A HN 0.184 nan 8.150 nan 0.000 0.488 55 E N 0.709 120.949 120.200 0.067 0.000 2.275 55 E HA 0.322 4.672 4.350 -0.000 0.000 0.270 55 E C -1.239 175.190 176.600 -0.287 0.000 0.882 55 E CA -0.549 55.814 56.400 -0.062 0.000 0.758 55 E CB 2.351 32.021 29.700 -0.049 0.000 1.195 55 E HN 0.752 nan 8.360 nan 0.000 0.419 56 E N 3.474 123.387 120.200 -0.479 0.000 2.156 56 E HA 0.347 4.697 4.350 -0.000 0.000 0.279 56 E C -1.305 175.033 176.600 -0.437 0.000 0.965 56 E CA -0.653 55.217 56.400 -0.883 0.000 0.789 56 E CB 0.720 29.878 29.700 -0.903 0.000 1.098 56 E HN 0.245 nan 8.360 nan 0.000 0.397 57 L N 3.511 124.510 121.223 -0.374 0.000 2.342 57 L HA 0.459 4.799 4.340 -0.000 0.000 0.271 57 L C -0.570 176.213 176.870 -0.146 0.000 1.008 57 L CA -0.632 54.090 54.840 -0.195 0.000 0.818 57 L CB 1.840 43.821 42.059 -0.130 0.000 1.296 57 L HN 0.563 nan 8.230 nan 0.000 0.427 58 E N 1.063 121.206 120.200 -0.096 0.000 2.244 58 E HA 0.412 4.762 4.350 -0.000 0.000 0.260 58 E C -0.603 175.972 176.600 -0.043 0.000 0.884 58 E CA -0.166 56.196 56.400 -0.063 0.000 0.777 58 E CB 0.768 30.434 29.700 -0.056 0.000 1.197 58 E HN 0.602 nan 8.360 nan 0.000 0.416 59 D N 2.602 122.985 120.400 -0.030 0.000 2.382 59 D HA -0.252 4.388 4.640 -0.000 0.000 0.163 59 D C 0.629 176.919 176.300 -0.017 0.000 1.469 59 D CA 2.035 56.025 54.000 -0.018 0.000 1.338 59 D CB -1.043 39.748 40.800 -0.016 0.000 1.241 59 D HN 0.763 nan 8.370 nan 0.000 0.441 60 G N -0.656 108.128 108.800 -0.027 0.000 2.470 60 G HA2 0.264 4.224 3.960 -0.000 0.000 0.145 60 G HA3 0.264 4.224 3.960 -0.000 0.000 0.145 60 G C -0.508 174.372 174.900 -0.034 0.000 1.223 60 G CA 0.744 45.830 45.100 -0.024 0.000 1.058 60 G HN 0.280 nan 8.290 nan 0.000 0.469 61 E N -2.210 117.974 120.200 -0.027 0.000 3.440 61 E HA -0.215 4.135 4.350 -0.000 0.000 0.328 61 E C -0.546 176.028 176.600 -0.044 0.000 1.514 61 E CA 1.718 58.099 56.400 -0.031 0.000 1.926 61 E CB -1.155 28.527 29.700 -0.031 0.000 1.874 61 E HN 1.299 nan 8.360 nan 0.000 0.471 62 V N 0.747 120.630 119.914 -0.052 0.000 2.777 62 V HA 0.043 4.163 4.120 -0.000 0.000 0.267 62 V C 0.630 176.680 176.094 -0.074 0.000 1.031 62 V CA 0.194 62.452 62.300 -0.070 0.000 0.921 62 V CB 1.429 33.220 31.823 -0.054 0.000 1.055 62 V HN 0.760 nan 8.190 nan 0.000 0.485 63 T N 3.354 117.848 114.554 -0.101 0.000 2.635 63 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 63 T C 0.694 175.347 174.700 -0.077 0.000 1.040 63 T CA 2.276 64.322 62.100 -0.091 0.000 1.156 63 T CB -0.054 68.743 68.868 -0.119 0.000 0.863 63 T HN 0.831 nan 8.240 nan 0.000 0.430 64 R N -0.767 119.675 120.500 -0.097 0.000 2.739 64 R HA 0.581 4.921 4.340 -0.000 0.000 0.266 64 R C -2.014 174.251 176.300 -0.058 0.000 1.044 64 R CA -1.035 55.027 56.100 -0.062 0.000 0.885 64 R CB 0.982 31.258 30.300 -0.040 0.000 1.260 64 R HN -0.186 nan 8.270 nan 0.000 0.477 65 R N 1.600 122.085 120.500 -0.025 0.000 2.267 65 R HA 0.331 4.671 4.340 -0.000 0.000 0.319 65 R C 0.241 176.552 176.300 0.018 0.000 1.067 65 R CA -0.108 55.989 56.100 -0.005 0.000 0.936 65 R CB 0.788 31.088 30.300 -0.000 0.000 1.006 65 R HN 0.718 nan 8.270 nan 0.000 0.452 66 L N 2.164 123.414 121.223 0.046 0.000 2.638 66 L HA 0.325 4.665 4.340 -0.000 0.000 0.232 66 L C 1.277 178.186 176.870 0.065 0.000 1.099 66 L CA 0.400 55.284 54.840 0.073 0.000 0.883 66 L CB 0.030 42.177 42.059 0.147 0.000 1.136 66 L HN 0.992 nan 8.230 nan 0.000 0.492 67 G N 0.610 109.444 108.800 0.057 0.000 2.509 67 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.259 67 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.259 67 G C 0.031 174.963 174.900 0.053 0.000 1.169 67 G CA -0.068 45.059 45.100 0.046 0.000 0.953 67 G HN 0.086 nan 8.290 nan 0.000 0.563 68 T N 1.490 116.067 114.554 0.040 0.000 2.851 68 T HA 0.535 4.885 4.350 -0.000 0.000 0.298 68 T C 0.416 175.135 174.700 0.032 0.000 0.977 68 T CA 0.540 62.661 62.100 0.034 0.000 1.126 68 T CB 0.995 69.877 68.868 0.022 0.000 0.916 68 T HN 1.825 nan 8.240 nan 0.000 0.529 69 V N 2.200 122.127 119.914 0.022 0.000 2.971 69 V HA 0.696 4.816 4.120 -0.000 0.000 0.309 69 V C -0.934 175.134 176.094 -0.044 0.000 1.130 69 V CA -1.231 61.066 62.300 -0.005 0.000 0.964 69 V CB 2.020 33.842 31.823 -0.001 0.000 1.029 69 V HN 0.806 nan 8.190 nan 0.000 0.427 70 L N 4.281 125.471 121.223 -0.055 0.000 2.287 70 L HA 0.659 4.999 4.340 -0.000 0.000 0.287 70 L C -0.924 175.880 176.870 -0.111 0.000 1.022 70 L CA -0.609 54.196 54.840 -0.059 0.000 0.814 70 L CB 1.091 43.132 42.059 -0.031 0.000 1.217 70 L HN 0.722 nan 8.230 nan 0.000 0.420 71 I N 5.280 125.766 120.570 -0.141 0.000 2.354 71 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 71 I C 0.211 176.262 176.117 -0.110 0.000 0.989 71 I CA -0.604 60.576 61.300 -0.199 0.000 1.188 71 I CB 1.607 39.428 38.000 -0.299 0.000 1.342 71 I HN 0.603 nan 8.210 nan 0.000 0.457 72 R N 4.245 124.688 120.500 -0.096 0.000 2.401 72 R HA 0.153 4.493 4.340 -0.000 0.000 0.299 72 R C 1.218 177.486 176.300 -0.052 0.000 1.064 72 R CA 0.218 56.283 56.100 -0.059 0.000 1.000 72 R CB 0.993 31.259 30.300 -0.057 0.000 0.973 72 R HN 0.895 nan 8.270 nan 0.000 0.438 73 G N 3.205 111.993 108.800 -0.020 0.000 2.450 73 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 73 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 73 G C 0.799 175.690 174.900 -0.015 0.000 1.130 73 G CA 0.856 45.953 45.100 -0.005 0.000 0.760 73 G HN 0.891 nan 8.290 nan 0.000 0.557 74 D N 0.471 120.856 120.400 -0.025 0.000 2.378 74 D HA -0.037 4.603 4.640 -0.000 0.000 0.227 74 D C 1.474 177.759 176.300 -0.025 0.000 1.012 74 D CA 0.184 54.170 54.000 -0.022 0.000 0.905 74 D CB -0.549 40.234 40.800 -0.029 0.000 0.895 74 D HN 0.240 nan 8.370 nan 0.000 0.532 75 N N 0.146 118.825 118.700 -0.035 0.000 2.424 75 N HA 0.072 4.812 4.740 -0.000 0.000 0.178 75 N C 0.536 176.021 175.510 -0.042 0.000 1.060 75 N CA 0.038 53.067 53.050 -0.036 0.000 0.901 75 N CB 0.885 39.343 38.487 -0.048 0.000 0.979 75 N HN 0.324 nan 8.380 nan 0.000 0.451 76 I N 1.077 121.619 120.570 -0.046 0.000 2.496 76 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 76 I C 1.439 177.527 176.117 -0.048 0.000 1.080 76 I CA -0.303 60.961 61.300 -0.059 0.000 1.404 76 I CB 1.468 39.434 38.000 -0.056 0.000 1.403 76 I HN -0.241 nan 8.210 nan 0.000 0.539 77 V N 6.085 125.947 119.914 -0.087 0.000 2.490 77 V HA 0.018 4.138 4.120 -0.000 0.000 0.238 77 V C -0.180 175.934 176.094 0.034 0.000 1.056 77 V CA 0.816 63.092 62.300 -0.040 0.000 1.075 77 V CB -0.228 31.553 31.823 -0.070 0.000 0.746 77 V HN 0.786 nan 8.190 nan 0.000 0.479 78 Y N -1.929 118.369 120.300 -0.002 0.000 2.638 78 Y HA 0.795 5.345 4.550 -0.000 0.000 0.335 78 Y C -1.301 174.591 175.900 -0.013 0.000 1.155 78 Y CA -2.420 55.673 58.100 -0.011 0.000 1.046 78 Y CB 1.078 39.533 38.460 -0.008 0.000 1.303 78 Y HN -0.021 nan 8.280 nan 0.000 0.460 79 I N 2.796 123.542 120.570 0.294 0.000 2.533 79 I HA 0.679 4.849 4.170 -0.000 0.000 0.290 79 I C -0.717 175.532 176.117 0.219 0.000 1.056 79 I CA -0.695 60.709 61.300 0.173 0.000 1.057 79 I CB 2.337 40.351 38.000 0.024 0.000 1.240 79 I HN 0.872 nan 8.210 nan 0.000 0.423 80 S N 5.162 120.983 115.700 0.201 0.000 2.651 80 S HA 0.651 5.121 4.470 -0.000 0.000 0.279 80 S C -0.727 173.919 174.600 0.077 0.000 1.148 80 S CA -1.181 57.091 58.200 0.119 0.000 0.837 80 S CB 2.044 65.318 63.200 0.124 0.000 1.138 80 S HN 0.541 nan 8.310 nan 0.000 0.478 81 R N 0.149 120.675 120.500 0.044 0.000 2.441 81 R HA 0.564 4.903 4.340 -0.000 0.000 0.284 81 R C 0.725 177.050 176.300 0.042 0.000 1.070 81 R CA -0.221 55.900 56.100 0.036 0.000 1.047 81 R CB 0.690 31.002 30.300 0.021 0.000 1.016 81 R HN 0.819 nan 8.270 nan 0.000 0.477 82 G N 1.530 110.354 108.800 0.040 0.000 2.522 82 G HA2 0.326 4.286 3.960 -0.000 0.000 0.304 82 G HA3 0.326 4.286 3.960 -0.000 0.000 0.304 82 G C -0.567 174.350 174.900 0.028 0.000 1.210 82 G CA -0.550 44.573 45.100 0.038 0.000 0.960 82 G HN 0.268 nan 8.290 nan 0.000 0.497 83 K N -0.586 119.828 120.400 0.024 0.000 2.238 83 K HA 0.478 4.798 4.320 -0.000 0.000 0.239 83 K C 0.061 176.671 176.600 0.017 0.000 0.987 83 K CA -0.753 55.544 56.287 0.018 0.000 0.857 83 K CB 1.951 34.460 32.500 0.015 0.000 1.154 83 K HN 0.294 nan 8.250 nan 0.000 0.439 84 L N 1.161 122.392 121.223 0.014 0.000 2.466 84 L HA 0.243 4.583 4.340 -0.000 0.000 0.257 84 L C 0.728 177.605 176.870 0.011 0.000 1.189 84 L CA -0.682 54.166 54.840 0.013 0.000 0.813 84 L CB 0.570 42.636 42.059 0.011 0.000 1.118 84 L HN 0.684 nan 8.230 nan 0.000 0.471 85 A N 1.251 124.077 122.820 0.010 0.000 2.531 85 A HA 0.410 4.730 4.320 -0.000 0.000 0.236 85 A C 0.434 178.022 177.584 0.007 0.000 1.062 85 A CA 0.226 52.268 52.037 0.008 0.000 0.760 85 A CB 0.046 19.051 19.000 0.007 0.000 0.995 85 A HN 0.810 nan 8.150 nan 0.000 0.501 86 A N 0.000 122.823 122.820 0.006 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.040 52.037 0.005 0.000 0.836 86 A CB 0.000 19.002 19.000 0.004 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486