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 3h1l_1_G DATA FIRST_RESID 1 DATA SEQUENCE GIHFGNLARV RHIITYSLSP FEQRAIPNIF SDALPNVWRR FSSQVFKVAP DATA SEQUENCE PFLGAYLLYS WGTQEFERLK RKNPADYEND Q 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.818 174.900 -0.136 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 2 I N -1.348 119.116 120.570 -0.177 0.000 2.342 2 I HA 0.623 4.793 4.170 0.000 0.000 0.291 2 I C 0.124 176.077 176.117 -0.273 0.000 1.010 2 I CA -0.660 60.563 61.300 -0.128 0.000 1.308 2 I CB 1.194 39.169 38.000 -0.042 0.000 1.400 2 I HN 0.467 nan 8.210 nan 0.000 0.488 3 H N 5.260 124.301 119.070 -0.049 0.000 2.893 3 H HA 0.304 4.860 4.556 0.000 0.000 0.270 3 H C -0.574 174.688 175.328 -0.110 0.000 1.095 3 H CA -0.108 55.876 56.048 -0.106 0.000 1.186 3 H CB 0.472 30.122 29.762 -0.186 0.000 1.562 3 H HN 0.607 nan 8.280 nan 0.000 0.536 4 F N 1.281 121.276 119.950 0.076 0.000 2.462 4 F HA 0.346 4.873 4.527 0.000 0.000 0.354 4 F C 1.154 176.967 175.800 0.021 0.000 1.192 4 F CA 0.242 58.269 58.000 0.044 0.000 1.173 4 F CB 0.859 39.877 39.000 0.029 0.000 1.402 4 F HN 0.280 nan 8.300 nan 0.000 0.595 5 G N 2.201 111.145 108.800 0.240 0.000 2.977 5 G HA2 -0.243 3.717 3.960 0.000 0.000 0.211 5 G HA3 -0.243 3.717 3.960 0.000 0.000 0.211 5 G C 0.781 175.731 174.900 0.083 0.000 0.994 5 G CA -0.307 44.871 45.100 0.130 0.000 0.795 5 G HN 0.479 nan 8.290 nan 0.000 0.518 6 N N 0.529 119.278 118.700 0.083 0.000 2.508 6 N HA 0.188 4.928 4.740 0.000 0.000 0.186 6 N C 2.313 177.856 175.510 0.056 0.000 1.034 6 N CA 0.707 53.792 53.050 0.059 0.000 0.885 6 N CB -0.181 38.343 38.487 0.061 0.000 1.135 6 N HN 0.355 nan 8.380 nan 0.000 0.435 7 L N 1.003 122.264 121.223 0.062 0.000 2.352 7 L HA -0.322 4.018 4.340 0.000 0.000 0.247 7 L C 0.988 177.868 176.870 0.015 0.000 1.123 7 L CA 2.014 56.869 54.840 0.025 0.000 0.824 7 L CB -0.795 41.273 42.059 0.015 0.000 0.987 7 L HN 0.287 nan 8.230 nan 0.000 0.426 8 A N -1.760 121.072 122.820 0.020 0.000 2.602 8 A HA 0.638 4.958 4.320 0.000 0.000 0.290 8 A C -0.805 176.782 177.584 0.006 0.000 1.114 8 A CA -0.602 51.441 52.037 0.008 0.000 0.683 8 A CB 1.368 20.369 19.000 0.001 0.000 1.281 8 A HN 0.234 nan 8.150 nan 0.000 0.416 9 R N 0.765 121.262 120.500 -0.005 0.000 2.207 9 R HA 0.608 4.948 4.340 0.000 0.000 0.334 9 R C -1.710 174.573 176.300 -0.029 0.000 1.013 9 R CA -0.098 55.992 56.100 -0.017 0.000 0.858 9 R CB 0.752 31.040 30.300 -0.020 0.000 1.094 9 R HN 0.500 nan 8.270 nan 0.000 0.457 10 V N 5.383 125.273 119.914 -0.040 0.000 2.656 10 V HA 0.573 4.693 4.120 0.000 0.000 0.307 10 V C -0.375 175.655 176.094 -0.105 0.000 1.051 10 V CA -0.844 61.423 62.300 -0.054 0.000 0.893 10 V CB 2.122 33.926 31.823 -0.031 0.000 0.999 10 V HN 0.811 nan 8.190 nan 0.000 0.426 11 R N 1.759 122.161 120.500 -0.163 0.000 2.725 11 R HA 0.602 4.942 4.340 0.000 0.000 0.277 11 R C -0.584 175.534 176.300 -0.302 0.000 0.987 11 R CA -1.048 54.839 56.100 -0.354 0.000 0.901 11 R CB 1.595 31.500 30.300 -0.657 0.000 1.207 11 R HN 1.004 nan 8.270 nan 0.000 0.463 12 H N 0.517 119.581 119.070 -0.011 0.000 2.880 12 H HA -0.139 4.417 4.556 0.000 0.000 0.304 12 H C -0.770 174.547 175.328 -0.018 0.000 1.259 12 H CA 0.336 56.377 56.048 -0.012 0.000 1.153 12 H CB -1.313 28.446 29.762 -0.005 0.000 1.395 12 H HN 0.385 nan 8.280 nan 0.000 0.420 13 I N 1.605 122.204 120.570 0.048 0.000 2.447 13 I HA 0.352 4.522 4.170 0.000 0.000 0.287 13 I C 0.191 176.278 176.117 -0.051 0.000 1.023 13 I CA -0.673 60.631 61.300 0.007 0.000 1.083 13 I CB 1.649 39.647 38.000 -0.003 0.000 1.245 13 I HN 0.106 nan 8.210 nan 0.000 0.434 14 I N 5.044 125.556 120.570 -0.095 0.000 2.392 14 I HA 0.426 4.596 4.170 0.000 0.000 0.295 14 I C 0.169 176.071 176.117 -0.359 0.000 0.985 14 I CA -0.417 60.733 61.300 -0.249 0.000 1.221 14 I CB 2.142 39.955 38.000 -0.312 0.000 1.366 14 I HN 0.546 nan 8.210 nan 0.000 0.467 15 T N 2.875 117.168 114.554 -0.434 0.000 2.881 15 T HA 0.599 4.949 4.350 0.000 0.000 0.290 15 T C -1.180 173.285 174.700 -0.392 0.000 1.000 15 T CA -0.621 61.283 62.100 -0.325 0.000 0.978 15 T CB 1.022 69.818 68.868 -0.119 0.000 0.997 15 T HN 0.308 nan 8.240 nan 0.000 0.443 16 Y N 1.206 121.512 120.300 0.010 0.000 2.393 16 Y HA 0.764 5.314 4.550 0.000 0.000 0.341 16 Y C 0.505 176.409 175.900 0.007 0.000 0.988 16 Y CA -0.939 57.166 58.100 0.009 0.000 1.078 16 Y CB 2.412 40.878 38.460 0.010 0.000 1.203 16 Y HN 0.802 nan 8.280 nan 0.000 0.453 17 S N 2.771 118.561 115.700 0.151 0.000 2.588 17 S HA 0.692 5.162 4.470 0.000 0.000 0.275 17 S C -1.371 173.272 174.600 0.072 0.000 1.130 17 S CA -0.927 57.325 58.200 0.088 0.000 0.855 17 S CB 1.540 64.769 63.200 0.049 0.000 1.116 17 S HN 0.463 nan 8.310 nan 0.000 0.472 18 L N 1.718 122.972 121.223 0.051 0.000 2.346 18 L HA 0.564 4.904 4.340 0.000 0.000 0.274 18 L C 0.699 177.591 176.870 0.037 0.000 1.007 18 L CA -0.763 54.104 54.840 0.045 0.000 0.818 18 L CB 1.918 44.000 42.059 0.038 0.000 1.284 18 L HN 0.768 nan 8.230 nan 0.000 0.424 19 S N 2.776 118.509 115.700 0.055 0.000 2.549 19 S HA 0.055 4.525 4.470 0.000 0.000 0.278 19 S C -1.656 172.954 174.600 0.016 0.000 1.344 19 S CA -0.409 57.832 58.200 0.068 0.000 1.025 19 S CB 0.725 64.012 63.200 0.145 0.000 0.851 19 S HN 0.459 nan 8.310 nan 0.000 0.530 20 P HA 0.076 nan 4.420 nan 0.000 0.222 20 P C 0.579 177.719 177.300 -0.267 0.000 1.153 20 P CA 0.957 63.917 63.100 -0.234 0.000 0.798 20 P CB -0.010 31.438 31.700 -0.420 0.000 0.796 21 F N -0.234 119.721 119.950 0.007 0.000 2.748 21 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 21 F C 1.920 177.724 175.800 0.007 0.000 1.154 21 F CA 0.849 58.853 58.000 0.007 0.000 1.446 21 F CB -0.423 38.580 39.000 0.006 0.000 1.112 21 F HN -0.067 nan 8.300 nan 0.000 0.584 22 E N 0.071 120.353 120.200 0.137 0.000 2.431 22 E HA 0.056 4.406 4.350 0.000 0.000 0.200 22 E C 0.504 177.132 176.600 0.047 0.000 0.995 22 E CA 0.233 56.686 56.400 0.089 0.000 0.915 22 E CB 0.067 29.811 29.700 0.073 0.000 0.930 22 E HN 0.532 nan 8.360 nan 0.000 0.496 23 Q N -0.362 119.451 119.800 0.021 0.000 2.445 23 Q HA 0.632 4.972 4.340 0.000 0.000 0.281 23 Q C -0.513 175.481 176.000 -0.010 0.000 1.101 23 Q CA -0.971 54.835 55.803 0.005 0.000 0.833 23 Q CB 1.533 30.270 28.738 -0.002 0.000 1.416 23 Q HN -0.250 nan 8.270 nan 0.000 0.451 24 R N -0.102 120.394 120.500 -0.006 0.000 2.390 24 R HA 0.363 4.703 4.340 0.000 0.000 0.291 24 R C 0.708 176.994 176.300 -0.024 0.000 1.070 24 R CA 0.531 56.626 56.100 -0.009 0.000 1.014 24 R CB 0.937 31.238 30.300 0.002 0.000 1.007 24 R HN 0.847 nan 8.270 nan 0.000 0.466 25 A N 4.222 127.023 122.820 -0.031 0.000 1.858 25 A HA -0.061 4.259 4.320 0.000 0.000 0.216 25 A C 0.960 178.525 177.584 -0.032 0.000 1.190 25 A CA 1.169 53.182 52.037 -0.040 0.000 0.617 25 A CB -0.163 18.812 19.000 -0.042 0.000 0.827 25 A HN 0.661 nan 8.150 nan 0.000 0.443 26 I N 1.198 121.752 120.570 -0.027 0.000 2.833 26 I HA 0.229 4.399 4.170 0.000 0.000 0.286 26 I C -2.554 173.547 176.117 -0.027 0.000 1.287 26 I CA -1.656 59.626 61.300 -0.031 0.000 1.046 26 I CB 1.174 39.150 38.000 -0.039 0.000 1.612 26 I HN 0.156 nan 8.210 nan 0.000 0.585 27 P HA 0.214 nan 4.420 nan 0.000 0.277 27 P C -0.276 177.022 177.300 -0.003 0.000 1.240 27 P CA -0.031 63.067 63.100 -0.003 0.000 0.798 27 P CB 0.651 32.352 31.700 0.002 0.000 0.979 28 N N 0.702 119.413 118.700 0.019 0.000 2.740 28 N HA -0.179 4.561 4.740 0.000 0.000 0.248 28 N C 0.939 176.446 175.510 -0.005 0.000 1.062 28 N CA 0.779 53.850 53.050 0.036 0.000 0.704 28 N CB -1.975 36.532 38.487 0.033 0.000 0.968 28 N HN 0.384 nan 8.380 nan 0.000 0.547 29 I N -1.923 118.601 120.570 -0.076 0.000 2.300 29 I HA -0.261 3.909 4.170 0.000 0.000 0.252 29 I C 2.023 177.886 176.117 -0.422 0.000 1.119 29 I CA 1.705 62.837 61.300 -0.280 0.000 1.384 29 I CB -0.570 37.165 38.000 -0.443 0.000 1.062 29 I HN 0.175 nan 8.210 nan 0.000 0.426 30 F N 0.620 120.578 119.950 0.013 0.000 2.298 30 F HA -0.003 4.524 4.527 0.000 0.000 0.282 30 F C 2.797 178.606 175.800 0.014 0.000 1.045 30 F CA 1.007 59.014 58.000 0.011 0.000 1.280 30 F CB -0.978 38.024 39.000 0.003 0.000 1.114 30 F HN 0.021 nan 8.300 nan 0.000 0.546 31 S N -0.943 114.881 115.700 0.206 0.000 2.442 31 S HA -0.198 4.272 4.470 0.000 0.000 0.236 31 S C 1.299 175.946 174.600 0.079 0.000 1.007 31 S CA 1.964 60.236 58.200 0.120 0.000 0.965 31 S CB -0.313 62.942 63.200 0.092 0.000 0.773 31 S HN 0.467 nan 8.310 nan 0.000 0.504 32 D N 0.463 120.898 120.400 0.058 0.000 3.099 32 D HA 0.442 5.082 4.640 0.000 0.000 0.291 32 D C 1.990 178.306 176.300 0.026 0.000 1.209 32 D CA 0.711 54.734 54.000 0.039 0.000 1.032 32 D CB -0.420 40.397 40.800 0.027 0.000 1.324 32 D HN 0.266 nan 8.370 nan 0.000 0.440 33 A N 1.407 124.224 122.820 -0.006 0.000 1.837 33 A HA -0.126 4.194 4.320 0.000 0.000 0.216 33 A C 2.335 179.921 177.584 0.004 0.000 1.210 33 A CA 1.771 53.795 52.037 -0.022 0.000 0.632 33 A CB -1.324 17.630 19.000 -0.077 0.000 0.843 33 A HN 0.339 nan 8.150 nan 0.000 0.448 34 L N -0.330 120.881 121.223 -0.020 0.000 2.043 34 L HA -0.179 4.161 4.340 0.000 0.000 0.212 34 L C -0.339 176.603 176.870 0.120 0.000 1.075 34 L CA 1.846 56.707 54.840 0.036 0.000 0.752 34 L CB -1.765 40.297 42.059 0.006 0.000 0.891 34 L HN 0.273 nan 8.230 nan 0.000 0.432 35 P HA -0.163 nan 4.420 nan 0.000 0.216 35 P C 1.139 178.553 177.300 0.190 0.000 1.153 35 P CA 1.435 64.629 63.100 0.157 0.000 0.858 35 P CB -0.071 31.695 31.700 0.111 0.000 0.789 36 N N -1.028 117.745 118.700 0.122 0.000 2.300 36 N HA -0.054 4.686 4.740 0.000 0.000 0.179 36 N C 1.671 177.242 175.510 0.102 0.000 1.016 36 N CA 0.859 53.965 53.050 0.094 0.000 0.876 36 N CB -0.453 38.066 38.487 0.054 0.000 0.979 36 N HN 0.009 nan 8.380 nan 0.000 0.432 37 V N 1.129 121.117 119.914 0.123 0.000 2.332 37 V HA -0.218 3.902 4.120 0.000 0.000 0.248 37 V C 2.109 178.336 176.094 0.222 0.000 1.055 37 V CA 1.439 63.821 62.300 0.137 0.000 1.038 37 V CB -0.587 31.317 31.823 0.134 0.000 0.651 37 V HN 0.528 nan 8.190 nan 0.000 0.450 38 W N 1.330 122.675 121.300 0.075 0.000 2.379 38 W HA -0.192 4.468 4.660 -0.000 0.000 0.307 38 W C 2.714 179.278 176.519 0.075 0.000 1.200 38 W CA 1.884 59.272 57.345 0.071 0.000 1.297 38 W CB -0.275 29.195 29.460 0.016 0.000 1.140 38 W HN 0.159 nan 8.180 nan 0.000 0.507 39 R N 0.669 121.189 120.500 0.033 0.000 2.133 39 R HA -0.255 4.085 4.340 0.000 0.000 0.245 39 R C 2.446 178.665 176.300 -0.135 0.000 1.137 39 R CA 2.508 58.564 56.100 -0.073 0.000 0.947 39 R CB -0.522 29.795 30.300 0.029 0.000 0.865 39 R HN 0.190 nan 8.270 nan 0.000 0.437 40 R N -0.659 119.807 120.500 -0.056 0.000 2.066 40 R HA -0.142 4.198 4.340 0.000 0.000 0.232 40 R C 2.350 178.618 176.300 -0.052 0.000 1.131 40 R CA 1.654 57.725 56.100 -0.048 0.000 0.955 40 R CB -0.613 29.674 30.300 -0.022 0.000 0.851 40 R HN 0.332 nan 8.270 nan 0.000 0.432 41 F N 2.000 121.792 119.950 -0.263 0.000 2.065 41 F HA -0.323 4.204 4.527 0.000 0.000 0.298 41 F C 2.277 177.806 175.800 -0.451 0.000 1.112 41 F CA 1.600 59.407 58.000 -0.321 0.000 1.212 41 F CB -0.022 38.790 39.000 -0.313 0.000 0.975 41 F HN -0.024 nan 8.300 nan 0.000 0.476 42 S N 0.553 116.030 115.700 -0.372 0.000 2.369 42 S HA -0.321 4.149 4.470 0.000 0.000 0.225 42 S C 2.093 176.600 174.600 -0.155 0.000 1.043 42 S CA 1.988 59.909 58.200 -0.465 0.000 1.074 42 S CB -1.095 61.711 63.200 -0.656 0.000 0.962 42 S HN 0.661 nan 8.310 nan 0.000 0.433 43 S N 1.228 116.862 115.700 -0.110 0.000 2.402 43 S HA -0.163 4.307 4.470 0.000 0.000 0.233 43 S C 1.763 176.356 174.600 -0.011 0.000 1.030 43 S CA 1.043 59.227 58.200 -0.027 0.000 1.003 43 S CB -0.373 62.806 63.200 -0.035 0.000 0.813 43 S HN 0.352 nan 8.310 nan 0.000 0.477 44 Q N 0.180 119.947 119.800 -0.055 0.000 2.349 44 Q HA 0.265 4.605 4.340 0.000 0.000 0.209 44 Q C 2.360 178.286 176.000 -0.123 0.000 0.920 44 Q CA 0.710 56.466 55.803 -0.078 0.000 0.901 44 Q CB -0.742 27.930 28.738 -0.111 0.000 1.021 44 Q HN 0.494 nan 8.270 nan 0.000 0.519 45 V N 0.685 120.495 119.914 -0.174 0.000 2.794 45 V HA -0.218 3.902 4.120 0.000 0.000 0.260 45 V C 1.146 176.983 176.094 -0.427 0.000 1.103 45 V CA 1.451 63.577 62.300 -0.289 0.000 1.125 45 V CB -0.440 31.256 31.823 -0.212 0.000 0.702 45 V HN 0.165 nan 8.190 nan 0.000 0.494 46 F N -0.211 119.736 119.950 -0.005 0.000 2.749 46 F HA 0.246 4.773 4.527 0.000 0.000 0.300 46 F C 2.037 177.814 175.800 -0.039 0.000 1.103 46 F CA 0.354 58.345 58.000 -0.016 0.000 1.342 46 F CB -0.020 38.971 39.000 -0.014 0.000 1.098 46 F HN 0.159 nan 8.300 nan 0.000 0.586 47 K N -0.879 119.553 120.400 0.053 0.000 2.287 47 K HA 0.116 4.436 4.320 0.000 0.000 0.199 47 K C 1.853 178.396 176.600 -0.095 0.000 1.061 47 K CA 0.550 56.833 56.287 -0.007 0.000 0.976 47 K CB -0.015 32.471 32.500 -0.024 0.000 0.898 47 K HN 0.004 nan 8.250 nan 0.000 0.492 48 V N 1.730 121.551 119.914 -0.155 0.000 2.261 48 V HA -0.156 3.964 4.120 0.000 0.000 0.235 48 V C 2.271 178.169 176.094 -0.328 0.000 1.044 48 V CA 1.974 64.098 62.300 -0.294 0.000 1.007 48 V CB -0.654 30.996 31.823 -0.287 0.000 0.647 48 V HN 0.324 nan 8.190 nan 0.000 0.462 49 A N 0.733 123.433 122.820 -0.199 0.000 1.893 49 A HA -0.281 4.039 4.320 0.000 0.000 0.222 49 A C 0.449 178.037 177.584 0.008 0.000 1.309 49 A CA 2.982 54.978 52.037 -0.068 0.000 0.681 49 A CB -2.396 16.581 19.000 -0.038 0.000 0.842 49 A HN 0.536 nan 8.150 nan 0.000 0.468 50 P HA -0.234 nan 4.420 nan 0.000 0.212 50 P C -1.239 176.110 177.300 0.081 0.000 1.128 50 P CA 3.047 66.194 63.100 0.079 0.000 0.961 50 P CB -1.042 30.704 31.700 0.077 0.000 0.782 51 P HA -0.201 nan 4.420 nan 0.000 0.217 51 P C 1.597 179.041 177.300 0.241 0.000 1.148 51 P CA 1.744 64.891 63.100 0.079 0.000 0.828 51 P CB -0.589 31.111 31.700 -0.001 0.000 0.783 52 F N -0.347 119.633 119.950 0.051 0.000 2.098 52 F HA -0.140 4.387 4.527 0.000 0.000 0.294 52 F C 2.527 178.390 175.800 0.104 0.000 1.107 52 F CA 0.207 58.241 58.000 0.057 0.000 1.234 52 F CB -0.678 38.333 39.000 0.019 0.000 1.002 52 F HN -0.147 nan 8.300 nan 0.000 0.472 53 L N 0.957 122.368 121.223 0.313 0.000 2.129 53 L HA -0.108 4.232 4.340 0.000 0.000 0.212 53 L C 2.162 179.204 176.870 0.287 0.000 1.087 53 L CA 2.184 57.177 54.840 0.254 0.000 0.757 53 L CB -1.346 40.823 42.059 0.183 0.000 0.896 53 L HN 0.049 nan 8.230 nan 0.000 0.434 54 G N -0.812 108.126 108.800 0.229 0.000 2.433 54 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 54 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 54 G C 1.606 176.624 174.900 0.197 0.000 1.186 54 G CA 0.864 46.074 45.100 0.184 0.000 0.779 54 G HN 0.672 nan 8.290 nan 0.000 0.543 55 A N -0.192 122.760 122.820 0.220 0.000 1.978 55 A HA -0.056 4.264 4.320 0.000 0.000 0.220 55 A C 2.171 179.895 177.584 0.234 0.000 1.170 55 A CA 1.790 53.946 52.037 0.198 0.000 0.636 55 A CB -0.652 18.456 19.000 0.181 0.000 0.810 55 A HN 0.521 nan 8.150 nan 0.000 0.448 56 Y N 0.902 121.290 120.300 0.148 0.000 2.097 56 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 56 Y C 1.903 177.943 175.900 0.233 0.000 1.152 56 Y CA 1.929 60.134 58.100 0.175 0.000 1.136 56 Y CB -0.508 38.033 38.460 0.135 0.000 0.975 56 Y HN 0.252 nan 8.280 nan 0.000 0.498 57 L N -0.566 120.680 121.223 0.039 0.000 1.955 57 L HA -0.249 4.091 4.340 0.000 0.000 0.213 57 L C 2.496 179.374 176.870 0.012 0.000 1.072 57 L CA 1.550 56.358 54.840 -0.052 0.000 0.755 57 L CB -1.275 40.837 42.059 0.088 0.000 0.888 57 L HN 0.340 nan 8.230 nan 0.000 0.432 58 L N -0.690 120.599 121.223 0.109 0.000 2.197 58 L HA -0.293 4.047 4.340 0.000 0.000 0.215 58 L C 2.423 179.410 176.870 0.195 0.000 1.095 58 L CA 1.848 56.802 54.840 0.191 0.000 0.764 58 L CB -0.766 41.389 42.059 0.161 0.000 0.897 58 L HN 0.297 nan 8.230 nan 0.000 0.436 59 Y N -0.612 119.684 120.300 -0.006 0.000 2.176 59 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 59 Y C 2.568 178.398 175.900 -0.116 0.000 1.122 59 Y CA 1.689 59.755 58.100 -0.057 0.000 1.128 59 Y CB -0.705 37.710 38.460 -0.075 0.000 1.005 59 Y HN 0.187 nan 8.280 nan 0.000 0.509 60 S N 0.367 115.762 115.700 -0.509 0.000 2.370 60 S HA -0.222 4.248 4.470 0.000 0.000 0.226 60 S C 1.532 175.945 174.600 -0.311 0.000 1.033 60 S CA 1.445 59.327 58.200 -0.530 0.000 1.011 60 S CB -0.889 62.045 63.200 -0.442 0.000 0.852 60 S HN 0.754 nan 8.310 nan 0.000 0.457 61 W N 2.324 123.469 121.300 -0.257 0.000 2.316 61 W HA -0.052 4.608 4.660 0.000 0.000 0.324 61 W C 2.410 178.843 176.519 -0.145 0.000 1.196 61 W CA 1.531 58.785 57.345 -0.152 0.000 1.232 61 W CB -1.331 28.073 29.460 -0.094 0.000 1.191 61 W HN 0.234 nan 8.180 nan 0.000 0.453 62 G N -0.235 108.236 108.800 -0.548 0.000 2.626 62 G HA2 -0.366 3.594 3.960 0.000 0.000 0.224 62 G HA3 -0.366 3.594 3.960 0.000 0.000 0.224 62 G C 1.392 175.934 174.900 -0.597 0.000 1.095 62 G CA 1.857 46.444 45.100 -0.855 0.000 0.738 62 G HN 0.413 nan 8.290 nan 0.000 0.600 63 T N 0.336 114.579 114.554 -0.518 0.000 2.668 63 T HA -0.078 4.272 4.350 0.000 0.000 0.258 63 T C 2.494 177.027 174.700 -0.279 0.000 1.051 63 T CA 1.517 63.377 62.100 -0.399 0.000 1.155 63 T CB -0.234 68.271 68.868 -0.606 0.000 0.864 63 T HN 0.403 nan 8.240 nan 0.000 0.413 64 Q N 0.352 119.958 119.800 -0.322 0.000 2.181 64 Q HA -0.184 4.156 4.340 0.000 0.000 0.205 64 Q C 2.236 178.078 176.000 -0.263 0.000 0.980 64 Q CA 1.581 57.245 55.803 -0.232 0.000 0.862 64 Q CB -0.131 28.499 28.738 -0.180 0.000 0.905 64 Q HN 0.463 nan 8.270 nan 0.000 0.429 65 E N 0.272 120.192 120.200 -0.467 0.000 2.274 65 E HA -0.159 4.191 4.350 0.000 0.000 0.194 65 E C 1.313 177.764 176.600 -0.248 0.000 0.996 65 E CA 0.647 56.783 56.400 -0.440 0.000 0.840 65 E CB -0.173 28.975 29.700 -0.921 0.000 0.772 65 E HN 0.374 nan 8.360 nan 0.000 0.491 66 F N 0.631 120.367 119.950 -0.356 0.000 2.512 66 F HA 0.139 4.666 4.527 0.000 0.000 0.296 66 F C 1.730 177.434 175.800 -0.160 0.000 1.110 66 F CA 0.805 58.666 58.000 -0.232 0.000 1.446 66 F CB 0.252 39.119 39.000 -0.221 0.000 1.092 66 F HN -0.038 nan 8.300 nan 0.000 0.554 67 E N 0.463 120.527 120.200 -0.226 0.000 2.076 67 E HA -0.113 4.237 4.350 0.000 0.000 0.190 67 E C 2.330 178.797 176.600 -0.222 0.000 0.979 67 E CA 0.586 56.837 56.400 -0.248 0.000 0.807 67 E CB -0.434 29.190 29.700 -0.126 0.000 0.761 67 E HN 0.395 nan 8.360 nan 0.000 0.454 68 R N 0.580 120.976 120.500 -0.173 0.000 2.096 68 R HA -0.029 4.311 4.340 0.000 0.000 0.235 68 R C 2.195 178.415 176.300 -0.133 0.000 1.127 68 R CA 0.813 56.840 56.100 -0.123 0.000 0.968 68 R CB -0.178 30.066 30.300 -0.092 0.000 0.861 68 R HN 0.131 nan 8.270 nan 0.000 0.440 69 L N 0.685 121.802 121.223 -0.176 0.000 2.622 69 L HA -0.060 4.280 4.340 0.000 0.000 0.233 69 L C 1.986 178.738 176.870 -0.197 0.000 1.156 69 L CA 0.505 55.250 54.840 -0.159 0.000 0.866 69 L CB -0.138 41.834 42.059 -0.145 0.000 0.980 69 L HN 0.069 nan 8.230 nan 0.000 0.448 70 K N -0.034 120.218 120.400 -0.247 0.000 2.128 70 K HA 0.108 4.428 4.320 0.000 0.000 0.202 70 K C 0.842 177.368 176.600 -0.123 0.000 1.050 70 K CA 0.187 56.339 56.287 -0.225 0.000 0.966 70 K CB 0.153 32.484 32.500 -0.281 0.000 0.759 70 K HN 0.174 nan 8.250 nan 0.000 0.454 71 R N 2.698 123.136 120.500 -0.103 0.000 2.784 71 R HA -0.004 4.336 4.340 0.000 0.000 0.266 71 R C 0.633 176.918 176.300 -0.026 0.000 1.044 71 R CA 0.232 56.299 56.100 -0.056 0.000 1.151 71 R CB -0.119 30.151 30.300 -0.050 0.000 1.037 71 R HN 0.239 nan 8.270 nan 0.000 0.478 72 K N 0.305 120.712 120.400 0.011 0.000 2.098 72 K HA 0.252 4.572 4.320 0.000 0.000 0.258 72 K C -0.338 176.294 176.600 0.053 0.000 0.973 72 K CA -0.713 55.611 56.287 0.061 0.000 0.898 72 K CB 0.946 33.536 32.500 0.150 0.000 1.057 72 K HN 0.335 nan 8.250 nan 0.000 0.447 73 N N 2.937 121.663 118.700 0.043 0.000 2.485 73 N HA 0.171 4.911 4.740 0.000 0.000 0.243 73 N C -1.741 173.785 175.510 0.026 0.000 0.987 73 N CA -2.353 50.705 53.050 0.013 0.000 0.940 73 N CB 1.201 39.673 38.487 -0.025 0.000 1.122 73 N HN 0.408 nan 8.380 nan 0.000 0.509 74 P HA -0.273 nan 4.420 nan 0.000 0.218 74 P C 0.712 178.028 177.300 0.027 0.000 1.152 74 P CA 1.268 64.421 63.100 0.090 0.000 0.857 74 P CB 0.010 31.746 31.700 0.061 0.000 0.787 75 A N -0.336 122.472 122.820 -0.021 0.000 2.285 75 A HA -0.177 4.143 4.320 0.000 0.000 0.214 75 A C 1.813 179.322 177.584 -0.125 0.000 1.188 75 A CA 1.567 53.573 52.037 -0.052 0.000 0.707 75 A CB -0.961 18.013 19.000 -0.044 0.000 0.771 75 A HN 0.201 nan 8.150 nan 0.000 0.488 76 D N -1.681 118.569 120.400 -0.250 0.000 2.323 76 D HA 0.021 4.661 4.640 0.000 0.000 0.218 76 D C 0.228 176.215 176.300 -0.522 0.000 0.973 76 D CA 0.977 54.684 54.000 -0.489 0.000 0.890 76 D CB -0.023 40.271 40.800 -0.845 0.000 1.011 76 D HN 0.696 nan 8.370 nan 0.000 0.499 77 Y N 0.956 121.251 120.300 -0.008 0.000 2.720 77 Y HA 0.323 4.873 4.550 0.000 0.000 0.277 77 Y C 1.043 176.939 175.900 -0.007 0.000 1.144 77 Y CA -0.222 57.873 58.100 -0.008 0.000 1.221 77 Y CB 0.206 38.660 38.460 -0.009 0.000 1.163 77 Y HN -0.184 nan 8.280 nan 0.000 0.537 78 E N 0.160 120.405 120.200 0.075 0.000 2.444 78 E HA 0.102 4.452 4.350 0.000 0.000 0.191 78 E C 0.383 177.003 176.600 0.033 0.000 1.041 78 E CA 0.111 56.544 56.400 0.055 0.000 0.883 78 E CB 0.030 29.749 29.700 0.032 0.000 1.024 78 E HN 0.695 nan 8.360 nan 0.000 0.470 79 N N 0.156 118.875 118.700 0.032 0.000 2.266 79 N HA -0.003 4.737 4.740 0.000 0.000 0.217 79 N C -0.328 175.201 175.510 0.031 0.000 1.211 79 N CA -0.331 52.731 53.050 0.019 0.000 0.881 79 N CB 0.699 39.187 38.487 0.001 0.000 1.153 79 N HN -0.027 nan 8.380 nan 0.000 0.489 80 D N 1.530 121.964 120.400 0.055 0.000 2.406 80 D HA 0.057 4.697 4.640 0.000 0.000 0.234 80 D C 0.308 176.635 176.300 0.045 0.000 1.196 80 D CA 0.926 54.965 54.000 0.065 0.000 0.881 80 D CB 0.633 41.505 40.800 0.121 0.000 1.205 80 D HN -0.010 nan 8.370 nan 0.000 0.453 81 Q N 0.000 119.821 119.800 0.035 0.000 0.000 81 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 81 Q CA 0.000 55.816 55.803 0.022 0.000 0.000 81 Q CB 0.000 28.748 28.738 0.017 0.000 0.000 81 Q HN 0.000 nan 8.270 nan 0.000 0.000