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 3le1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEVTIEIKN KTGLHARPAA LFVQTASKFS SQIWVEKDNK KVNAKSIMGI DATA SEQUENCE MSLGVSQGNV VKLSAEGDDE EEAIKALVDL IESKFGE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 K N 2.500 122.924 120.400 0.040 0.000 2.397 2 K HA 0.840 5.160 4.320 0.001 0.000 0.253 2 K C -0.912 175.706 176.600 0.031 0.000 0.932 2 K CA -0.098 56.201 56.287 0.019 0.000 0.795 2 K CB 1.881 34.378 32.500 -0.005 0.000 1.159 2 K HN 0.869 nan 8.250 nan 0.000 0.424 3 E N 2.270 122.482 120.200 0.019 0.000 2.317 3 E HA 0.572 4.923 4.350 0.001 0.000 0.270 3 E C -1.325 175.283 176.600 0.015 0.000 0.885 3 E CA -1.375 55.040 56.400 0.026 0.000 0.760 3 E CB 2.310 32.022 29.700 0.019 0.000 1.227 3 E HN 0.416 nan 8.360 nan 0.000 0.434 4 V N -1.359 118.568 119.914 0.022 0.000 2.932 4 V HA 0.645 4.765 4.120 0.001 0.000 0.307 4 V C -0.704 175.405 176.094 0.025 0.000 1.147 4 V CA -0.694 61.616 62.300 0.016 0.000 0.951 4 V CB 1.927 33.755 31.823 0.008 0.000 1.031 4 V HN 0.634 nan 8.190 nan 0.000 0.426 5 T N 5.507 120.071 114.554 0.018 0.000 2.795 5 T HA 0.796 5.147 4.350 0.001 0.000 0.282 5 T C -0.497 174.215 174.700 0.020 0.000 0.980 5 T CA -0.106 62.007 62.100 0.021 0.000 1.012 5 T CB 1.153 70.030 68.868 0.014 0.000 0.936 5 T HN 0.916 nan 8.240 nan 0.000 0.457 6 I N 1.193 121.779 120.570 0.027 0.000 2.827 6 I HA 0.620 4.791 4.170 0.001 0.000 0.298 6 I C -0.497 175.636 176.117 0.028 0.000 1.235 6 I CA -0.668 60.647 61.300 0.025 0.000 1.021 6 I CB 1.618 39.636 38.000 0.029 0.000 1.259 6 I HN 0.705 nan 8.210 nan 0.000 0.427 7 E N 7.115 127.329 120.200 0.023 0.000 2.249 7 E HA 0.498 4.849 4.350 0.001 0.000 0.280 7 E C -0.898 175.724 176.600 0.037 0.000 1.016 7 E CA -0.622 55.794 56.400 0.027 0.000 0.830 7 E CB 1.441 31.154 29.700 0.022 0.000 1.081 7 E HN 0.419 nan 8.360 nan 0.000 0.395 8 I N 2.903 123.501 120.570 0.048 0.000 2.352 8 I HA 0.157 4.328 4.170 0.001 0.000 0.290 8 I C 1.149 177.312 176.117 0.077 0.000 1.036 8 I CA -0.301 61.045 61.300 0.077 0.000 1.336 8 I CB 0.897 38.947 38.000 0.082 0.000 1.407 8 I HN 0.562 nan 8.210 nan 0.000 0.497 9 K N 4.075 124.530 120.400 0.091 0.000 2.335 9 K HA 0.114 4.434 4.320 0.001 0.000 0.195 9 K C 0.706 177.361 176.600 0.092 0.000 1.058 9 K CA -0.015 56.317 56.287 0.074 0.000 0.988 9 K CB -0.196 32.337 32.500 0.055 0.000 0.880 9 K HN 0.829 nan 8.250 nan 0.000 0.513 10 N N 1.036 119.822 118.700 0.143 0.000 2.483 10 N HA 0.088 4.829 4.740 0.001 0.000 0.269 10 N C 0.504 176.067 175.510 0.089 0.000 1.209 10 N CA -0.314 52.819 53.050 0.138 0.000 0.969 10 N CB 0.841 39.463 38.487 0.225 0.000 1.173 10 N HN -0.271 nan 8.380 nan 0.000 0.475 11 K N 0.296 120.733 120.400 0.060 0.000 2.103 11 K HA -0.111 4.210 4.320 0.001 0.000 0.207 11 K C 1.767 178.380 176.600 0.023 0.000 1.048 11 K CA 2.001 58.308 56.287 0.033 0.000 0.930 11 K CB -1.117 31.395 32.500 0.020 0.000 0.716 11 K HN 0.887 nan 8.250 nan 0.000 0.444 12 T N -2.328 112.239 114.554 0.023 0.000 3.113 12 T HA 0.213 4.563 4.350 0.001 0.000 0.256 12 T C 1.210 175.967 174.700 0.094 0.000 1.131 12 T CA 0.563 62.673 62.100 0.016 0.000 1.074 12 T CB -0.219 68.640 68.868 -0.014 0.000 0.944 12 T HN 0.352 nan 8.240 nan 0.000 0.516 13 G N 2.157 111.010 108.800 0.088 0.000 2.574 13 G HA2 -0.248 3.712 3.960 0.001 0.000 0.282 13 G HA3 -0.248 3.712 3.960 0.001 0.000 0.282 13 G C -0.127 174.778 174.900 0.008 0.000 1.257 13 G CA -0.007 45.155 45.100 0.104 0.000 0.956 13 G HN 0.646 nan 8.290 nan 0.000 0.560 14 L N 1.868 123.025 121.223 -0.110 0.000 2.423 14 L HA 0.432 4.772 4.340 0.001 0.000 0.249 14 L C 0.295 176.845 176.870 -0.535 0.000 1.276 14 L CA -0.150 54.490 54.840 -0.332 0.000 1.199 14 L CB -0.612 41.189 42.059 -0.429 0.000 1.407 14 L HN 0.491 nan 8.230 nan 0.000 0.410 15 H N -0.073 118.898 119.070 -0.165 0.000 2.928 15 H HA 0.724 5.280 4.556 0.000 0.000 0.371 15 H C 0.534 175.784 175.328 -0.130 0.000 1.186 15 H CA 0.203 56.180 56.048 -0.119 0.000 1.134 15 H CB 1.655 31.366 29.762 -0.086 0.000 1.824 15 H HN 0.417 nan 8.280 nan 0.000 0.554 16 A N 0.869 123.711 122.820 0.036 0.000 5.584 16 A HA -0.398 3.922 4.320 0.001 0.000 0.303 16 A C 2.017 179.564 177.584 -0.061 0.000 1.923 16 A CA 1.989 54.020 52.037 -0.010 0.000 0.717 16 A CB -1.360 17.636 19.000 -0.006 0.000 1.281 16 A HN 0.952 nan 8.150 nan 0.000 0.379 17 R N 0.534 120.992 120.500 -0.069 0.000 2.115 17 R HA -0.153 4.188 4.340 0.001 0.000 0.239 17 R C -0.536 175.666 176.300 -0.163 0.000 1.133 17 R CA 2.560 58.612 56.100 -0.081 0.000 0.935 17 R CB -1.425 28.841 30.300 -0.057 0.000 0.853 17 R HN 0.589 nan 8.270 nan 0.000 0.433 18 P HA -0.176 nan 4.420 nan 0.000 0.215 18 P C 0.868 177.893 177.300 -0.458 0.000 1.157 18 P CA 2.247 64.836 63.100 -0.853 0.000 0.874 18 P CB -0.176 30.725 31.700 -1.332 0.000 0.790 19 A N -0.196 122.460 122.820 -0.273 0.000 1.908 19 A HA -0.162 4.159 4.320 0.001 0.000 0.218 19 A C 2.340 179.940 177.584 0.027 0.000 1.181 19 A CA 2.316 54.282 52.037 -0.118 0.000 0.627 19 A CB -1.616 17.292 19.000 -0.153 0.000 0.818 19 A HN 0.211 nan 8.150 nan 0.000 0.445 20 A N -0.514 122.303 122.820 -0.005 0.000 1.902 20 A HA -0.005 4.315 4.320 0.001 0.000 0.217 20 A C 2.169 179.799 177.584 0.076 0.000 1.181 20 A CA 1.498 53.555 52.037 0.032 0.000 0.623 20 A CB -0.558 18.447 19.000 0.009 0.000 0.818 20 A HN 0.460 nan 8.150 nan 0.000 0.443 21 L N -2.238 119.038 121.223 0.088 0.000 2.093 21 L HA -0.101 4.240 4.340 0.001 0.000 0.208 21 L C 2.397 179.409 176.870 0.236 0.000 1.085 21 L CA 1.306 56.238 54.840 0.154 0.000 0.755 21 L CB -0.468 41.715 42.059 0.207 0.000 0.904 21 L HN 0.501 nan 8.230 nan 0.000 0.435 22 F N 0.075 120.124 119.950 0.165 0.000 2.069 22 F HA -0.257 4.269 4.527 -0.000 0.000 0.298 22 F C 2.280 178.144 175.800 0.107 0.000 1.113 22 F CA 1.794 59.917 58.000 0.205 0.000 1.214 22 F CB -0.193 38.925 39.000 0.197 0.000 0.978 22 F HN -0.256 nan 8.300 nan 0.000 0.474 23 V N 0.189 120.264 119.914 0.267 0.000 2.427 23 V HA -0.322 3.799 4.120 0.001 0.000 0.248 23 V C 2.803 178.919 176.094 0.037 0.000 1.051 23 V CA 2.201 64.583 62.300 0.135 0.000 1.048 23 V CB -1.617 30.282 31.823 0.127 0.000 0.666 23 V HN 0.580 nan 8.190 nan 0.000 0.456 24 Q N -0.317 119.512 119.800 0.048 0.000 2.030 24 Q HA -0.320 4.020 4.340 0.001 0.000 0.204 24 Q C 2.219 178.216 176.000 -0.005 0.000 0.986 24 Q CA 2.831 58.646 55.803 0.019 0.000 0.843 24 Q CB -1.570 27.189 28.738 0.036 0.000 0.904 24 Q HN 0.664 nan 8.270 nan 0.000 0.420 25 T N 0.373 114.925 114.554 -0.003 0.000 2.737 25 T HA 0.105 4.456 4.350 0.001 0.000 0.265 25 T C 2.312 177.040 174.700 0.048 0.000 1.038 25 T CA 1.607 63.711 62.100 0.006 0.000 1.144 25 T CB -0.608 68.258 68.868 -0.003 0.000 0.866 25 T HN 0.761 nan 8.240 nan 0.000 0.434 26 A N 1.446 124.215 122.820 -0.085 0.000 1.940 26 A HA -0.113 4.207 4.320 0.001 0.000 0.219 26 A C 2.504 180.125 177.584 0.062 0.000 1.176 26 A CA 1.909 53.917 52.037 -0.048 0.000 0.631 26 A CB -0.822 18.060 19.000 -0.197 0.000 0.814 26 A HN 0.443 nan 8.150 nan 0.000 0.446 27 S N -0.404 115.295 115.700 -0.001 0.000 2.555 27 S HA -0.041 4.429 4.470 0.001 0.000 0.230 27 S C 1.578 176.139 174.600 -0.066 0.000 0.978 27 S CA 0.856 59.043 58.200 -0.022 0.000 0.934 27 S CB -0.124 63.060 63.200 -0.028 0.000 0.766 27 S HN 0.602 nan 8.310 nan 0.000 0.533 28 K N 0.240 120.565 120.400 -0.125 0.000 2.365 28 K HA 0.051 4.371 4.320 0.001 0.000 0.199 28 K C -0.342 175.934 176.600 -0.539 0.000 1.045 28 K CA 0.626 56.687 56.287 -0.376 0.000 0.962 28 K CB 0.014 32.164 32.500 -0.583 0.000 0.759 28 K HN 0.321 nan 8.250 nan 0.000 0.469 29 F N -0.263 119.642 119.950 -0.076 0.000 2.470 29 F HA 0.070 4.598 4.527 0.002 0.000 0.329 29 F C 1.627 177.383 175.800 -0.073 0.000 1.072 29 F CA -0.853 57.105 58.000 -0.071 0.000 0.989 29 F CB 1.604 40.557 39.000 -0.080 0.000 1.193 29 F HN -0.163 nan 8.300 nan 0.000 0.481 30 S N -0.884 114.889 115.700 0.121 0.000 2.446 30 S HA -0.012 4.458 4.470 0.001 0.000 0.225 30 S C 0.791 175.401 174.600 0.017 0.000 1.016 30 S CA 0.014 58.238 58.200 0.040 0.000 0.943 30 S CB -0.429 62.788 63.200 0.028 0.000 0.786 30 S HN 0.446 nan 8.310 nan 0.000 0.508 31 S N 2.289 118.008 115.700 0.032 0.000 2.559 31 S HA 0.049 4.519 4.470 0.001 0.000 0.282 31 S C 0.178 174.704 174.600 -0.124 0.000 1.336 31 S CA -0.130 58.052 58.200 -0.029 0.000 1.037 31 S CB 0.164 63.343 63.200 -0.035 0.000 0.853 31 S HN 0.517 nan 8.310 nan 0.000 0.523 32 Q N 1.127 120.802 119.800 -0.208 0.000 2.313 32 Q HA 0.358 4.698 4.340 0.001 0.000 0.266 32 Q C -0.585 174.975 176.000 -0.732 0.000 0.989 32 Q CA 0.432 55.923 55.803 -0.521 0.000 0.890 32 Q CB 0.437 28.816 28.738 -0.599 0.000 1.200 32 Q HN 0.494 nan 8.270 nan 0.000 0.396 33 I N 1.841 121.936 120.570 -0.792 0.000 2.582 33 I HA 0.461 4.632 4.170 0.001 0.000 0.292 33 I C -0.710 175.101 176.117 -0.511 0.000 1.066 33 I CA -0.831 60.181 61.300 -0.481 0.000 1.053 33 I CB 1.706 39.576 38.000 -0.216 0.000 1.241 33 I HN 0.420 nan 8.210 nan 0.000 0.421 34 W N 4.310 125.639 121.300 0.047 0.000 2.864 34 W HA 0.678 5.338 4.660 -0.000 0.000 0.343 34 W C -1.170 175.404 176.519 0.091 0.000 1.109 34 W CA -0.838 56.545 57.345 0.062 0.000 1.192 34 W CB 2.119 31.602 29.460 0.037 0.000 1.426 34 W HN 0.037 nan 8.180 nan 0.000 0.529 35 V N 1.422 121.528 119.914 0.321 0.000 2.531 35 V HA 0.258 4.379 4.120 0.001 0.000 0.301 35 V C -0.434 175.748 176.094 0.147 0.000 1.034 35 V CA -0.744 61.685 62.300 0.214 0.000 0.865 35 V CB 1.902 33.824 31.823 0.164 0.000 0.995 35 V HN 0.538 nan 8.190 nan 0.000 0.424 36 E N 4.634 124.896 120.200 0.103 0.000 2.222 36 E HA 0.631 4.981 4.350 0.001 0.000 0.267 36 E C -1.078 175.541 176.600 0.033 0.000 0.884 36 E CA -0.834 55.602 56.400 0.060 0.000 0.764 36 E CB 1.936 31.661 29.700 0.041 0.000 1.169 36 E HN 0.617 nan 8.360 nan 0.000 0.413 37 K N 3.827 124.238 120.400 0.019 0.000 2.507 37 K HA 0.203 4.523 4.320 0.001 0.000 0.251 37 K C -1.340 175.265 176.600 0.008 0.000 0.943 37 K CA -0.541 55.752 56.287 0.010 0.000 0.794 37 K CB 0.999 33.501 32.500 0.003 0.000 1.188 37 K HN 0.554 nan 8.250 nan 0.000 0.428 38 D N 4.083 124.487 120.400 0.006 0.000 2.802 38 D HA -0.241 4.399 4.640 0.001 0.000 0.229 38 D C 0.228 176.529 176.300 0.002 0.000 1.203 38 D CA 1.997 55.999 54.000 0.003 0.000 0.712 38 D CB -0.941 39.862 40.800 0.004 0.000 0.973 38 D HN 0.978 nan 8.370 nan 0.000 0.407 39 N N -3.947 114.752 118.700 -0.001 0.000 2.955 39 N HA -0.305 4.436 4.740 0.001 0.000 0.230 39 N C -0.057 175.452 175.510 -0.002 0.000 0.891 39 N CA 2.496 55.543 53.050 -0.006 0.000 1.002 39 N CB -1.542 36.941 38.487 -0.007 0.000 1.063 39 N HN 0.812 nan 8.380 nan 0.000 0.601 40 K N 0.415 120.818 120.400 0.006 0.000 2.201 40 K HA 0.807 5.127 4.320 0.001 0.000 0.278 40 K C 0.367 176.983 176.600 0.026 0.000 1.027 40 K CA 0.139 56.434 56.287 0.014 0.000 0.909 40 K CB 0.788 33.297 32.500 0.015 0.000 1.062 40 K HN 1.023 nan 8.250 nan 0.000 0.465 41 K N 0.622 121.045 120.400 0.039 0.000 2.345 41 K HA 0.811 5.131 4.320 0.001 0.000 0.255 41 K C -0.357 176.324 176.600 0.135 0.000 0.934 41 K CA -0.124 56.211 56.287 0.079 0.000 0.801 41 K CB 0.926 33.445 32.500 0.032 0.000 1.137 41 K HN 1.737 nan 8.250 nan 0.000 0.424 42 V N -1.252 118.772 119.914 0.184 0.000 3.040 42 V HA 0.637 4.757 4.120 0.001 0.000 0.312 42 V C -0.289 175.940 176.094 0.225 0.000 1.115 42 V CA -1.325 61.083 62.300 0.181 0.000 0.998 42 V CB 2.053 33.933 31.823 0.095 0.000 1.042 42 V HN 0.867 nan 8.190 nan 0.000 0.433 43 N N 2.075 120.855 118.700 0.133 0.000 2.440 43 N HA 0.237 4.977 4.740 0.001 0.000 0.265 43 N C 1.020 176.541 175.510 0.019 0.000 1.239 43 N CA 0.697 53.731 53.050 -0.027 0.000 0.909 43 N CB 1.651 40.106 38.487 -0.053 0.000 1.066 43 N HN 1.072 nan 8.380 nan 0.000 0.474 44 A N 4.421 127.246 122.820 0.009 0.000 2.168 44 A HA -0.049 4.272 4.320 0.001 0.000 0.215 44 A C 1.583 179.238 177.584 0.118 0.000 1.152 44 A CA 0.989 53.128 52.037 0.171 0.000 0.716 44 A CB -0.091 19.025 19.000 0.192 0.000 0.794 44 A HN 0.784 nan 8.150 nan 0.000 0.465 45 K N -0.069 120.334 120.400 0.005 0.000 2.444 45 K HA 0.097 4.417 4.320 0.001 0.000 0.193 45 K C 0.334 176.944 176.600 0.017 0.000 1.024 45 K CA 0.303 56.589 56.287 -0.000 0.000 1.077 45 K CB 0.263 32.734 32.500 -0.048 0.000 0.833 45 K HN 0.273 nan 8.250 nan 0.000 0.517 46 S N 1.037 116.755 115.700 0.030 0.000 2.448 46 S HA 0.181 4.652 4.470 0.001 0.000 0.320 46 S C 0.791 175.412 174.600 0.034 0.000 1.071 46 S CA -0.649 57.566 58.200 0.026 0.000 1.113 46 S CB 0.630 63.841 63.200 0.019 0.000 0.972 46 S HN 0.140 nan 8.310 nan 0.000 0.465 47 I N 6.242 126.827 120.570 0.026 0.000 2.286 47 I HA -0.083 4.088 4.170 0.001 0.000 0.248 47 I C 2.079 178.195 176.117 -0.000 0.000 1.115 47 I CA 1.581 62.890 61.300 0.015 0.000 1.392 47 I CB -0.384 37.624 38.000 0.013 0.000 1.065 47 I HN 0.903 nan 8.210 nan 0.000 0.418 48 M N -0.449 119.154 119.600 0.006 0.000 2.117 48 M HA -0.120 4.360 4.480 0.001 0.000 0.262 48 M C 2.133 178.434 176.300 0.002 0.000 1.065 48 M CA 2.136 57.439 55.300 0.004 0.000 1.114 48 M CB -0.702 31.904 32.600 0.010 0.000 1.361 48 M HN 0.302 nan 8.290 nan 0.000 0.408 49 G N 1.103 109.909 108.800 0.011 0.000 2.433 49 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 49 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 49 G C 1.356 176.251 174.900 -0.008 0.000 1.186 49 G CA 0.817 45.927 45.100 0.016 0.000 0.779 49 G HN 0.418 nan 8.290 nan 0.000 0.543 50 I N 1.192 121.748 120.570 -0.023 0.000 2.151 50 I HA -0.191 3.979 4.170 0.001 0.000 0.243 50 I C 2.938 178.972 176.117 -0.138 0.000 1.080 50 I CA 1.272 62.515 61.300 -0.095 0.000 1.339 50 I CB -0.966 36.970 38.000 -0.107 0.000 1.039 50 I HN 0.177 nan 8.210 nan 0.000 0.409 51 M N 0.633 120.172 119.600 -0.101 0.000 2.080 51 M HA -0.189 4.291 4.480 0.001 0.000 0.260 51 M C 2.635 178.911 176.300 -0.040 0.000 1.068 51 M CA 2.192 57.441 55.300 -0.085 0.000 1.109 51 M CB -1.552 31.033 32.600 -0.025 0.000 1.342 51 M HN 0.451 nan 8.290 nan 0.000 0.405 52 S N 0.649 116.337 115.700 -0.020 0.000 2.383 52 S HA -0.144 4.326 4.470 0.001 0.000 0.229 52 S C 2.020 176.617 174.600 -0.006 0.000 1.030 52 S CA 0.972 59.171 58.200 -0.001 0.000 1.002 52 S CB -0.764 62.441 63.200 0.007 0.000 0.829 52 S HN 0.494 nan 8.310 nan 0.000 0.467 53 L N 1.453 122.659 121.223 -0.028 0.000 2.141 53 L HA 0.081 4.421 4.340 0.001 0.000 0.209 53 L C 1.583 178.438 176.870 -0.025 0.000 1.094 53 L CA 1.415 56.238 54.840 -0.029 0.000 0.763 53 L CB -1.750 40.279 42.059 -0.051 0.000 0.908 53 L HN 0.725 nan 8.230 nan 0.000 0.437 54 G N 0.836 109.616 108.800 -0.033 0.000 2.359 54 G HA2 -0.229 3.731 3.960 0.001 0.000 0.298 54 G HA3 -0.229 3.731 3.960 0.001 0.000 0.298 54 G C -0.111 174.816 174.900 0.045 0.000 1.030 54 G CA 0.329 45.457 45.100 0.046 0.000 1.149 54 G HN 0.189 nan 8.290 nan 0.000 0.512 55 V N 1.514 121.405 119.914 -0.039 0.000 2.385 55 V HA 0.624 4.745 4.120 0.001 0.000 0.269 55 V C 0.899 177.046 176.094 0.087 0.000 1.043 55 V CA 0.214 62.503 62.300 -0.019 0.000 0.906 55 V CB 1.147 32.902 31.823 -0.113 0.000 0.995 55 V HN 0.995 nan 8.190 nan 0.000 0.467 56 S N 3.576 119.333 115.700 0.094 0.000 2.739 56 S HA 0.545 5.016 4.470 0.001 0.000 0.306 56 S C -0.309 174.329 174.600 0.062 0.000 1.115 56 S CA -0.830 57.430 58.200 0.100 0.000 0.985 56 S CB 1.341 64.578 63.200 0.062 0.000 1.133 56 S HN 0.720 nan 8.310 nan 0.000 0.541 57 Q N -0.258 119.575 119.800 0.055 0.000 2.283 57 Q HA 0.342 4.682 4.340 0.001 0.000 0.301 57 Q C 1.288 177.311 176.000 0.038 0.000 1.063 57 Q CA 1.402 57.235 55.803 0.050 0.000 0.952 57 Q CB -0.389 28.373 28.738 0.040 0.000 1.166 57 Q HN 1.434 nan 8.270 nan 0.000 0.381 58 G N 3.170 111.993 108.800 0.039 0.000 2.241 58 G HA2 -0.262 3.698 3.960 0.001 0.000 0.244 58 G HA3 -0.262 3.698 3.960 0.001 0.000 0.244 58 G C -0.196 174.719 174.900 0.026 0.000 0.998 58 G CA 0.059 45.176 45.100 0.029 0.000 0.621 58 G HN 0.684 nan 8.290 nan 0.000 0.519 59 N N 0.554 119.270 118.700 0.028 0.000 2.458 59 N HA 0.395 5.136 4.740 0.001 0.000 0.258 59 N C 0.228 175.751 175.510 0.021 0.000 1.219 59 N CA 0.265 53.328 53.050 0.021 0.000 0.902 59 N CB 1.421 39.919 38.487 0.019 0.000 1.076 59 N HN 0.258 nan 8.380 nan 0.000 0.455 60 V N 2.765 122.690 119.914 0.018 0.000 2.407 60 V HA 0.381 4.502 4.120 0.001 0.000 0.278 60 V C 0.418 176.523 176.094 0.018 0.000 1.037 60 V CA -0.729 61.582 62.300 0.019 0.000 0.900 60 V CB 1.135 32.968 31.823 0.016 0.000 0.983 60 V HN 0.460 nan 8.190 nan 0.000 0.459 61 V N 2.072 122.001 119.914 0.024 0.000 2.919 61 V HA 0.792 4.912 4.120 0.001 0.000 0.316 61 V C -0.376 175.743 176.094 0.041 0.000 1.077 61 V CA -1.002 61.315 62.300 0.028 0.000 0.977 61 V CB 1.948 33.785 31.823 0.023 0.000 1.039 61 V HN 0.630 nan 8.190 nan 0.000 0.441 62 K N 3.137 123.566 120.400 0.048 0.000 2.235 62 K HA 0.698 5.019 4.320 0.001 0.000 0.266 62 K C -1.027 175.629 176.600 0.094 0.000 0.980 62 K CA -0.499 55.821 56.287 0.056 0.000 0.849 62 K CB 0.590 33.112 32.500 0.036 0.000 1.098 62 K HN 0.803 nan 8.250 nan 0.000 0.445 63 L N 3.819 125.103 121.223 0.102 0.000 2.295 63 L HA 0.578 4.918 4.340 0.001 0.000 0.285 63 L C 0.290 177.236 176.870 0.127 0.000 1.035 63 L CA -0.602 54.322 54.840 0.139 0.000 0.806 63 L CB 1.911 44.044 42.059 0.123 0.000 1.214 63 L HN 0.929 nan 8.230 nan 0.000 0.426 64 S N 1.944 117.765 115.700 0.201 0.000 2.569 64 S HA 0.958 5.428 4.470 0.001 0.000 0.280 64 S C -0.877 173.917 174.600 0.324 0.000 1.111 64 S CA -0.669 57.667 58.200 0.227 0.000 0.887 64 S CB 2.550 65.870 63.200 0.200 0.000 1.095 64 S HN 0.820 nan 8.310 nan 0.000 0.476 65 A N 0.474 123.448 122.820 0.257 0.000 2.547 65 A HA 0.786 5.107 4.320 0.001 0.000 0.297 65 A C -1.110 176.603 177.584 0.215 0.000 1.056 65 A CA -0.558 51.592 52.037 0.188 0.000 0.688 65 A CB 1.801 20.799 19.000 -0.003 0.000 1.282 65 A HN 1.015 nan 8.150 nan 0.000 0.400 66 E N 0.606 120.945 120.200 0.231 0.000 2.260 66 E HA 0.705 5.056 4.350 0.001 0.000 0.266 66 E C -0.156 176.497 176.600 0.088 0.000 0.887 66 E CA 0.115 56.624 56.400 0.181 0.000 0.777 66 E CB 1.372 31.241 29.700 0.281 0.000 1.205 66 E HN 2.598 nan 8.360 nan 0.000 0.414 67 G N 2.540 111.373 108.800 0.055 0.000 2.324 67 G HA2 0.132 4.093 3.960 0.001 0.000 0.293 67 G HA3 0.132 4.093 3.960 0.001 0.000 0.293 67 G C -0.126 174.792 174.900 0.030 0.000 1.297 67 G CA 0.180 45.301 45.100 0.036 0.000 0.853 67 G HN 0.597 nan 8.290 nan 0.000 0.535 68 D N -0.959 119.460 120.400 0.032 0.000 2.348 68 D HA 0.027 4.668 4.640 0.001 0.000 0.216 68 D C 0.915 177.237 176.300 0.037 0.000 0.970 68 D CA 1.729 55.747 54.000 0.031 0.000 0.889 68 D CB 0.070 40.887 40.800 0.029 0.000 0.912 68 D HN 0.439 nan 8.370 nan 0.000 0.524 69 D N -0.424 120.005 120.400 0.047 0.000 2.599 69 D HA -0.036 4.605 4.640 0.001 0.000 0.249 69 D C 1.257 177.539 176.300 -0.031 0.000 1.313 69 D CA -0.207 53.829 54.000 0.060 0.000 0.815 69 D CB -0.678 40.239 40.800 0.194 0.000 1.077 69 D HN 0.457 nan 8.370 nan 0.000 0.492 70 E N 1.378 121.557 120.200 -0.035 0.000 2.118 70 E HA -0.277 4.073 4.350 0.001 0.000 0.195 70 E C 1.079 177.607 176.600 -0.120 0.000 0.992 70 E CA 1.094 57.452 56.400 -0.071 0.000 0.804 70 E CB -0.295 29.400 29.700 -0.008 0.000 0.741 70 E HN 0.375 nan 8.360 nan 0.000 0.458 71 E N 1.004 121.152 120.200 -0.087 0.000 2.046 71 E HA -0.146 4.205 4.350 0.001 0.000 0.190 71 E C 2.019 178.531 176.600 -0.147 0.000 0.982 71 E CA 1.311 57.658 56.400 -0.088 0.000 0.800 71 E CB 0.004 29.677 29.700 -0.045 0.000 0.756 71 E HN 0.395 nan 8.360 nan 0.000 0.449 72 E N 0.469 120.570 120.200 -0.166 0.000 2.285 72 E HA -0.035 4.316 4.350 0.001 0.000 0.194 72 E C 1.928 178.161 176.600 -0.611 0.000 0.997 72 E CA 0.523 56.803 56.400 -0.200 0.000 0.845 72 E CB 0.074 29.769 29.700 -0.008 0.000 0.782 72 E HN 0.205 nan 8.360 nan 0.000 0.491 73 A N 1.487 123.706 122.820 -1.003 0.000 1.877 73 A HA -0.181 4.139 4.320 0.001 0.000 0.216 73 A C 2.092 179.227 177.584 -0.748 0.000 1.186 73 A CA 1.037 52.087 52.037 -1.645 0.000 0.620 73 A CB -0.379 18.016 19.000 -1.009 0.000 0.822 73 A HN 0.117 nan 8.150 nan 0.000 0.443 74 I N 0.052 120.377 120.570 -0.408 0.000 2.226 74 I HA -0.212 3.958 4.170 0.001 0.000 0.245 74 I C 2.392 178.394 176.117 -0.192 0.000 1.100 74 I CA 2.013 63.178 61.300 -0.225 0.000 1.374 74 I CB -1.151 36.777 38.000 -0.120 0.000 1.057 74 I HN 0.477 nan 8.210 nan 0.000 0.413 75 K N 1.323 121.609 120.400 -0.190 0.000 2.063 75 K HA -0.166 4.154 4.320 0.001 0.000 0.208 75 K C 2.184 178.716 176.600 -0.114 0.000 1.048 75 K CA 1.653 57.867 56.287 -0.121 0.000 0.928 75 K CB -0.050 32.395 32.500 -0.091 0.000 0.713 75 K HN 0.234 nan 8.250 nan 0.000 0.442 76 A N 1.028 123.754 122.820 -0.157 0.000 1.933 76 A HA -0.109 4.211 4.320 0.001 0.000 0.218 76 A C 2.085 179.616 177.584 -0.088 0.000 1.175 76 A CA 1.332 53.336 52.037 -0.056 0.000 0.628 76 A CB -0.519 18.539 19.000 0.096 0.000 0.814 76 A HN 0.334 nan 8.150 nan 0.000 0.444 77 L N -0.899 120.229 121.223 -0.159 0.000 2.072 77 L HA -0.107 4.233 4.340 0.001 0.000 0.205 77 L C 2.513 179.330 176.870 -0.088 0.000 1.079 77 L CA 0.716 55.459 54.840 -0.162 0.000 0.752 77 L CB -0.504 41.419 42.059 -0.226 0.000 0.906 77 L HN 0.223 nan 8.230 nan 0.000 0.436 78 V N 0.079 119.948 119.914 -0.075 0.000 2.287 78 V HA -0.319 3.801 4.120 0.001 0.000 0.248 78 V C 2.126 178.172 176.094 -0.080 0.000 1.053 78 V CA 2.053 64.320 62.300 -0.055 0.000 1.027 78 V CB -0.503 31.292 31.823 -0.046 0.000 0.646 78 V HN 0.444 nan 8.190 nan 0.000 0.447 79 D N -0.346 120.007 120.400 -0.080 0.000 2.117 79 D HA -0.153 4.487 4.640 0.001 0.000 0.197 79 D C 1.923 178.146 176.300 -0.127 0.000 0.987 79 D CA 1.070 55.023 54.000 -0.079 0.000 0.829 79 D CB -0.335 40.435 40.800 -0.050 0.000 0.961 79 D HN 0.327 nan 8.370 nan 0.000 0.460 80 L N 0.625 121.750 121.223 -0.164 0.000 2.017 80 L HA -0.085 4.256 4.340 0.001 0.000 0.208 80 L C 2.155 178.670 176.870 -0.590 0.000 1.073 80 L CA 1.282 55.948 54.840 -0.290 0.000 0.745 80 L CB -0.386 41.539 42.059 -0.225 0.000 0.894 80 L HN -0.010 nan 8.230 nan 0.000 0.432 81 I N -0.728 119.549 120.570 -0.488 0.000 2.179 81 I HA -0.230 3.941 4.170 0.001 0.000 0.242 81 I C 2.321 178.282 176.117 -0.259 0.000 1.088 81 I CA 0.996 62.012 61.300 -0.473 0.000 1.357 81 I CB -0.389 37.520 38.000 -0.152 0.000 1.051 81 I HN 0.264 nan 8.210 nan 0.000 0.409 82 E N 0.474 120.580 120.200 -0.157 0.000 2.150 82 E HA -0.160 4.191 4.350 0.001 0.000 0.193 82 E C 2.186 178.741 176.600 -0.074 0.000 0.985 82 E CA 1.530 57.880 56.400 -0.084 0.000 0.814 82 E CB -0.284 29.382 29.700 -0.057 0.000 0.752 82 E HN 0.509 nan 8.360 nan 0.000 0.466 83 S N 0.255 115.893 115.700 -0.104 0.000 2.631 83 S HA 0.049 4.519 4.470 0.001 0.000 0.217 83 S C 0.522 175.102 174.600 -0.033 0.000 0.958 83 S CA -0.140 58.025 58.200 -0.059 0.000 0.920 83 S CB -0.210 62.957 63.200 -0.054 0.000 0.776 83 S HN 0.126 nan 8.310 nan 0.000 0.517 84 K N 0.398 120.761 120.400 -0.062 0.000 3.096 84 K HA -0.203 4.118 4.320 0.001 0.000 0.266 84 K C -0.740 175.998 176.600 0.230 0.000 1.043 84 K CA 0.656 56.991 56.287 0.080 0.000 0.758 84 K CB -2.530 30.041 32.500 0.118 0.000 1.260 84 K HN 0.507 nan 8.250 nan 0.000 0.481 85 F N -1.354 118.628 119.950 0.053 0.000 3.071 85 F HA -0.246 4.282 4.527 0.001 0.000 0.295 85 F C 1.212 177.036 175.800 0.040 0.000 0.919 85 F CA 1.440 59.473 58.000 0.055 0.000 1.050 85 F CB -2.032 37.006 39.000 0.064 0.000 1.040 85 F HN 0.521 nan 8.300 nan 0.000 0.692 86 G N -1.936 106.927 108.800 0.105 0.000 2.159 86 G HA2 0.050 4.010 3.960 0.001 0.000 0.256 86 G HA3 0.050 4.010 3.960 0.001 0.000 0.256 86 G C 0.239 175.184 174.900 0.075 0.000 0.977 86 G CA 0.755 45.902 45.100 0.078 0.000 0.652 86 G HN 1.229 nan 8.290 nan 0.000 0.531 87 E N 0.000 120.251 120.200 0.085 0.000 2.725 87 E HA 0.000 4.350 4.350 0.001 0.000 0.291 87 E CA 0.000 56.440 56.400 0.066 0.000 0.976 87 E CB 0.000 29.748 29.700 0.080 0.000 0.812 87 E HN 0.000 nan 8.360 nan 0.000 0.440