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 1kkl_1_I DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIHARPATV LVQTASKYDA DVNLEYNGKT VNLKSIMGVM DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KSERLGE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.001 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 Q N -0.237 119.564 119.800 0.002 0.000 2.990 3 Q HA 0.806 5.146 4.340 -0.000 0.000 0.255 3 Q C -1.061 174.946 176.000 0.011 0.000 1.040 3 Q CA -0.922 54.892 55.803 0.018 0.000 0.897 3 Q CB 1.284 30.034 28.738 0.020 0.000 1.429 3 Q HN 0.199 nan 8.270 nan 0.000 0.497 4 K N 0.306 120.726 120.400 0.033 0.000 2.580 4 K HA 0.338 4.658 4.320 -0.000 0.000 0.258 4 K C -1.668 174.902 176.600 -0.051 0.000 0.936 4 K CA -0.273 55.984 56.287 -0.049 0.000 0.852 4 K CB 2.343 34.859 32.500 0.026 0.000 1.329 4 K HN 0.486 nan 8.250 nan 0.000 0.430 5 T N 2.071 116.457 114.554 -0.280 0.000 2.925 5 T HA 0.739 5.089 4.350 -0.000 0.000 0.285 5 T C -0.902 173.502 174.700 -0.493 0.000 1.021 5 T CA -0.346 61.657 62.100 -0.161 0.000 1.042 5 T CB 0.497 69.316 68.868 -0.081 0.000 1.037 5 T HN 0.298 nan 8.240 nan 0.000 0.481 6 F N 0.382 120.332 119.950 0.001 0.000 2.645 6 F HA 0.549 5.076 4.527 -0.000 0.000 0.310 6 F C -0.056 175.745 175.800 0.001 0.000 1.102 6 F CA -1.209 56.788 58.000 -0.004 0.000 0.952 6 F CB 2.079 41.070 39.000 -0.015 0.000 1.326 6 F HN 0.197 nan 8.300 nan 0.000 0.456 7 K N 1.635 122.146 120.400 0.186 0.000 2.345 7 K HA 0.656 4.976 4.320 -0.000 0.000 0.255 7 K C -1.452 175.206 176.600 0.096 0.000 0.934 7 K CA -0.638 55.716 56.287 0.111 0.000 0.801 7 K CB 1.895 34.438 32.500 0.070 0.000 1.137 7 K HN 0.499 nan 8.250 nan 0.000 0.424 8 V N 3.740 123.686 119.914 0.053 0.000 2.479 8 V HA 0.006 4.126 4.120 -0.000 0.000 0.281 8 V C 1.506 177.614 176.094 0.023 0.000 1.031 8 V CA 0.223 62.533 62.300 0.016 0.000 1.038 8 V CB 0.781 32.583 31.823 -0.034 0.000 0.981 8 V HN 1.041 nan 8.190 nan 0.000 0.478 9 T N 1.827 116.394 114.554 0.021 0.000 3.000 9 T HA 0.244 4.594 4.350 -0.000 0.000 0.248 9 T C 0.955 175.664 174.700 0.016 0.000 1.034 9 T CA 0.519 62.633 62.100 0.022 0.000 1.060 9 T CB 0.160 69.044 68.868 0.027 0.000 0.983 9 T HN 0.872 nan 8.240 nan 0.000 0.482 10 A N 2.690 125.515 122.820 0.007 0.000 2.545 10 A HA 0.198 4.518 4.320 -0.000 0.000 0.253 10 A C 1.184 178.782 177.584 0.023 0.000 1.074 10 A CA 0.036 52.080 52.037 0.011 0.000 0.760 10 A CB -0.159 18.840 19.000 -0.002 0.000 1.005 10 A HN 0.512 nan 8.150 nan 0.000 0.506 11 D N 2.466 122.882 120.400 0.027 0.000 2.137 11 D HA -0.170 4.470 4.640 -0.000 0.000 0.189 11 D C 1.713 178.035 176.300 0.037 0.000 0.998 11 D CA 2.275 56.292 54.000 0.028 0.000 0.839 11 D CB -0.541 40.273 40.800 0.022 0.000 0.962 11 D HN 0.704 nan 8.370 nan 0.000 0.446 12 S N 0.867 116.600 115.700 0.056 0.000 3.009 12 S HA 0.345 4.815 4.470 -0.000 0.000 0.243 12 S C 1.216 175.907 174.600 0.152 0.000 1.012 12 S CA 0.161 58.403 58.200 0.072 0.000 1.113 12 S CB -0.690 62.534 63.200 0.041 0.000 0.827 12 S HN 0.544 nan 8.310 nan 0.000 0.495 13 G N 1.938 110.788 108.800 0.084 0.000 2.668 13 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.266 13 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.266 13 G C -0.240 174.684 174.900 0.039 0.000 1.328 13 G CA -0.118 45.011 45.100 0.049 0.000 0.911 13 G HN 0.490 nan 8.290 nan 0.000 0.567 14 I N 2.669 123.216 120.570 -0.039 0.000 2.268 14 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 14 I C 1.014 177.086 176.117 -0.076 0.000 1.125 14 I CA -0.040 61.190 61.300 -0.116 0.000 1.236 14 I CB -0.804 37.104 38.000 -0.153 0.000 1.469 14 I HN 0.714 nan 8.210 nan 0.000 0.512 15 H N 3.020 122.062 119.070 -0.047 0.000 2.669 15 H HA 0.761 5.317 4.556 -0.000 0.000 0.318 15 H C 1.337 176.647 175.328 -0.029 0.000 1.429 15 H CA -0.165 55.863 56.048 -0.033 0.000 1.460 15 H CB 0.416 30.164 29.762 -0.023 0.000 1.784 15 H HN 0.293 nan 8.280 nan 0.000 0.750 16 A N 0.124 123.018 122.820 0.123 0.000 1.879 16 A HA -0.417 3.903 4.320 -0.000 0.000 0.234 16 A C 2.664 180.215 177.584 -0.055 0.000 1.742 16 A CA 4.303 56.375 52.037 0.058 0.000 0.775 16 A CB -2.097 16.985 19.000 0.136 0.000 0.849 16 A HN 0.990 nan 8.150 nan 0.000 0.487 17 R N -0.345 120.115 120.500 -0.067 0.000 2.113 17 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 17 R C 0.541 176.729 176.300 -0.187 0.000 1.129 17 R CA 2.171 58.208 56.100 -0.104 0.000 0.915 17 R CB -3.085 27.193 30.300 -0.037 0.000 0.837 17 R HN 0.696 nan 8.270 nan 0.000 0.430 18 P HA -0.229 nan 4.420 nan 0.000 0.216 18 P C 1.534 178.725 177.300 -0.182 0.000 1.154 18 P CA 2.219 65.166 63.100 -0.254 0.000 0.865 18 P CB -0.398 31.101 31.700 -0.334 0.000 0.789 19 A N 0.195 122.905 122.820 -0.183 0.000 1.908 19 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 19 A C 2.428 179.963 177.584 -0.082 0.000 1.181 19 A CA 2.939 54.906 52.037 -0.117 0.000 0.627 19 A CB -1.999 16.946 19.000 -0.091 0.000 0.818 19 A HN 0.415 nan 8.150 nan 0.000 0.445 20 T N -2.913 111.597 114.554 -0.074 0.000 2.915 20 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 20 T C 1.595 176.266 174.700 -0.049 0.000 1.071 20 T CA 1.526 63.597 62.100 -0.049 0.000 1.132 20 T CB -0.465 68.381 68.868 -0.036 0.000 0.878 20 T HN 0.075 nan 8.240 nan 0.000 0.479 21 V N 0.836 120.711 119.914 -0.064 0.000 2.591 21 V HA 0.121 4.241 4.120 -0.000 0.000 0.249 21 V C 2.655 178.716 176.094 -0.055 0.000 1.053 21 V CA 0.927 63.194 62.300 -0.055 0.000 1.068 21 V CB -0.560 31.226 31.823 -0.062 0.000 0.689 21 V HN 0.433 nan 8.190 nan 0.000 0.462 22 L N 0.325 121.504 121.223 -0.073 0.000 2.023 22 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 22 L C 2.634 179.478 176.870 -0.043 0.000 1.073 22 L CA 1.802 56.597 54.840 -0.075 0.000 0.745 22 L CB -0.568 41.427 42.059 -0.106 0.000 0.900 22 L HN 0.409 nan 8.230 nan 0.000 0.435 23 V N -2.451 117.439 119.914 -0.040 0.000 2.407 23 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 23 V C 2.281 178.369 176.094 -0.011 0.000 1.055 23 V CA 1.811 64.099 62.300 -0.020 0.000 1.049 23 V CB -0.894 30.916 31.823 -0.021 0.000 0.662 23 V HN 0.607 nan 8.190 nan 0.000 0.455 24 Q N 0.672 120.460 119.800 -0.020 0.000 2.014 24 Q HA -0.254 4.086 4.340 -0.000 0.000 0.207 24 Q C 2.299 178.293 176.000 -0.011 0.000 0.993 24 Q CA 3.230 59.021 55.803 -0.020 0.000 0.850 24 Q CB -0.586 28.137 28.738 -0.025 0.000 0.916 24 Q HN 0.714 nan 8.270 nan 0.000 0.417 25 T N 1.054 115.613 114.554 0.008 0.000 2.580 25 T HA -0.229 4.121 4.350 -0.000 0.000 0.265 25 T C 1.854 176.629 174.700 0.124 0.000 1.063 25 T CA 1.939 64.074 62.100 0.058 0.000 1.170 25 T CB -0.799 68.108 68.868 0.065 0.000 0.863 25 T HN 0.565 nan 8.240 nan 0.000 0.418 26 A N 1.455 124.349 122.820 0.123 0.000 1.903 26 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 26 A C 2.578 180.252 177.584 0.150 0.000 1.191 26 A CA 2.485 54.632 52.037 0.182 0.000 0.638 26 A CB -1.228 17.822 19.000 0.082 0.000 0.823 26 A HN 0.477 nan 8.150 nan 0.000 0.451 27 S N -0.135 115.591 115.700 0.042 0.000 2.423 27 S HA -0.207 4.263 4.470 -0.000 0.000 0.238 27 S C 1.628 176.180 174.600 -0.080 0.000 1.028 27 S CA 1.749 59.944 58.200 -0.008 0.000 1.000 27 S CB -0.323 62.863 63.200 -0.025 0.000 0.797 27 S HN 0.691 nan 8.310 nan 0.000 0.487 28 K N -0.062 120.223 120.400 -0.192 0.000 2.574 28 K HA 0.001 4.320 4.320 -0.000 0.000 0.193 28 K C -0.601 175.553 176.600 -0.744 0.000 1.035 28 K CA 0.574 56.580 56.287 -0.468 0.000 0.982 28 K CB -0.030 32.092 32.500 -0.630 0.000 0.795 28 K HN 0.407 nan 8.250 nan 0.000 0.491 29 Y N 0.261 120.557 120.300 -0.005 0.000 2.429 29 Y HA 0.109 4.659 4.550 -0.000 0.000 0.342 29 Y C 0.913 176.812 175.900 -0.001 0.000 1.004 29 Y CA -1.242 56.857 58.100 -0.002 0.000 1.075 29 Y CB 1.324 39.784 38.460 -0.001 0.000 1.214 29 Y HN -0.132 nan 8.280 nan 0.000 0.455 30 D N 1.568 122.046 120.400 0.129 0.000 2.117 30 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 30 D C 0.929 177.278 176.300 0.082 0.000 0.987 30 D CA 1.127 55.172 54.000 0.075 0.000 0.829 30 D CB -0.206 40.630 40.800 0.060 0.000 0.961 30 D HN 0.613 nan 8.370 nan 0.000 0.460 31 A N 1.706 124.590 122.820 0.107 0.000 2.507 31 A HA 0.088 4.408 4.320 -0.000 0.000 0.235 31 A C -0.265 177.362 177.584 0.071 0.000 1.070 31 A CA -0.077 52.003 52.037 0.072 0.000 0.768 31 A CB 0.176 19.209 19.000 0.055 0.000 1.011 31 A HN 0.068 nan 8.150 nan 0.000 0.502 32 D N 0.740 121.168 120.400 0.046 0.000 2.233 32 D HA 0.418 5.058 4.640 -0.000 0.000 0.240 32 D C -0.132 176.189 176.300 0.035 0.000 1.074 32 D CA -0.434 53.590 54.000 0.041 0.000 0.838 32 D CB 1.271 42.089 40.800 0.029 0.000 1.124 32 D HN 0.533 nan 8.370 nan 0.000 0.475 33 V N 0.859 120.795 119.914 0.037 0.000 2.769 33 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 33 V C -1.146 174.963 176.094 0.024 0.000 1.058 33 V CA -0.601 61.715 62.300 0.028 0.000 0.952 33 V CB 1.512 33.351 31.823 0.027 0.000 1.019 33 V HN 0.541 nan 8.190 nan 0.000 0.445 34 N N 3.533 122.247 118.700 0.024 0.000 2.312 34 N HA 0.701 5.441 4.740 -0.000 0.000 0.296 34 N C -1.436 174.091 175.510 0.028 0.000 1.193 34 N CA -0.553 52.512 53.050 0.025 0.000 0.773 34 N CB 2.272 40.775 38.487 0.028 0.000 1.435 34 N HN 0.883 nan 8.380 nan 0.000 0.484 35 L N 0.593 121.833 121.223 0.028 0.000 2.341 35 L HA 0.506 4.846 4.340 -0.000 0.000 0.278 35 L C -0.893 176.014 176.870 0.061 0.000 1.005 35 L CA -0.488 54.372 54.840 0.033 0.000 0.818 35 L CB 1.334 43.397 42.059 0.007 0.000 1.259 35 L HN 0.529 nan 8.230 nan 0.000 0.418 36 E N 4.319 124.570 120.200 0.085 0.000 2.176 36 E HA 0.228 4.578 4.350 -0.000 0.000 0.267 36 E C -2.235 174.485 176.600 0.200 0.000 0.893 36 E CA -0.469 55.999 56.400 0.114 0.000 0.761 36 E CB 1.934 31.686 29.700 0.087 0.000 1.133 36 E HN 0.494 nan 8.360 nan 0.000 0.409 37 Y N 5.089 125.402 120.300 0.020 0.000 2.332 37 Y HA 0.255 4.805 4.550 0.001 0.000 0.325 37 Y C -0.519 175.391 175.900 0.016 0.000 1.054 37 Y CA -1.279 56.833 58.100 0.020 0.000 1.119 37 Y CB 0.737 39.207 38.460 0.017 0.000 1.168 37 Y HN 0.643 nan 8.280 nan 0.000 0.439 38 N N 4.497 123.067 118.700 -0.217 0.000 2.671 38 N HA -0.208 4.532 4.740 -0.000 0.000 0.261 38 N C 1.124 176.569 175.510 -0.109 0.000 1.053 38 N CA 1.639 54.536 53.050 -0.255 0.000 0.732 38 N CB -0.921 37.289 38.487 -0.461 0.000 0.887 38 N HN 1.375 nan 8.380 nan 0.000 0.546 39 G N -0.669 108.109 108.800 -0.038 0.000 2.413 39 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.259 39 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.259 39 G C 0.285 175.187 174.900 0.003 0.000 1.003 39 G CA 1.310 46.402 45.100 -0.013 0.000 0.629 39 G HN 0.581 nan 8.290 nan 0.000 0.548 40 K N 1.371 121.774 120.400 0.005 0.000 2.258 40 K HA 0.538 4.858 4.320 -0.000 0.000 0.284 40 K C -0.220 176.412 176.600 0.052 0.000 1.051 40 K CA 0.047 56.349 56.287 0.024 0.000 0.923 40 K CB 0.700 33.213 32.500 0.022 0.000 1.046 40 K HN 0.118 nan 8.250 nan 0.000 0.474 41 T N 2.363 116.942 114.554 0.041 0.000 2.888 41 T HA 0.511 4.861 4.350 -0.000 0.000 0.284 41 T C -0.853 173.870 174.700 0.039 0.000 1.017 41 T CA -0.766 61.361 62.100 0.045 0.000 1.022 41 T CB 1.331 70.220 68.868 0.035 0.000 1.013 41 T HN 0.445 nan 8.240 nan 0.000 0.465 42 V N 0.629 120.566 119.914 0.038 0.000 3.160 42 V HA 0.685 4.805 4.120 -0.000 0.000 0.310 42 V C -0.612 175.496 176.094 0.023 0.000 1.181 42 V CA -1.284 61.033 62.300 0.029 0.000 1.047 42 V CB 2.226 34.068 31.823 0.031 0.000 1.068 42 V HN 0.739 nan 8.190 nan 0.000 0.441 43 N N 1.412 120.123 118.700 0.018 0.000 2.411 43 N HA 0.149 4.889 4.740 -0.000 0.000 0.259 43 N C 0.358 175.875 175.510 0.011 0.000 1.103 43 N CA -0.285 52.774 53.050 0.016 0.000 0.954 43 N CB 1.334 39.830 38.487 0.014 0.000 1.085 43 N HN 0.853 nan 8.380 nan 0.000 0.485 44 L N 4.522 125.751 121.223 0.011 0.000 2.622 44 L HA 0.070 4.410 4.340 -0.000 0.000 0.233 44 L C 1.421 178.294 176.870 0.005 0.000 1.156 44 L CA 1.295 56.136 54.840 0.002 0.000 0.866 44 L CB -0.193 41.865 42.059 -0.001 0.000 0.980 44 L HN 0.516 nan 8.230 nan 0.000 0.448 45 K N -1.830 118.576 120.400 0.012 0.000 2.393 45 K HA 0.170 4.490 4.320 -0.000 0.000 0.193 45 K C 0.459 177.060 176.600 0.003 0.000 1.026 45 K CA 0.026 56.319 56.287 0.011 0.000 1.064 45 K CB 0.405 32.916 32.500 0.017 0.000 0.833 45 K HN 0.135 nan 8.250 nan 0.000 0.521 46 S N 1.054 116.756 115.700 0.002 0.000 2.530 46 S HA 0.269 4.739 4.470 -0.000 0.000 0.322 46 S C 0.709 175.308 174.600 -0.003 0.000 1.085 46 S CA -0.570 57.631 58.200 0.000 0.000 1.096 46 S CB 0.811 64.013 63.200 0.004 0.000 0.988 46 S HN 0.226 nan 8.310 nan 0.000 0.466 47 I N 5.509 126.075 120.570 -0.006 0.000 2.286 47 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 47 I C 1.857 177.971 176.117 -0.004 0.000 1.115 47 I CA 1.263 62.557 61.300 -0.010 0.000 1.392 47 I CB -0.002 37.991 38.000 -0.013 0.000 1.065 47 I HN 0.675 nan 8.210 nan 0.000 0.418 48 M N 0.469 120.069 119.600 0.001 0.000 2.082 48 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 48 M C 2.347 178.652 176.300 0.009 0.000 1.069 48 M CA 2.035 57.339 55.300 0.006 0.000 1.102 48 M CB -2.068 30.537 32.600 0.007 0.000 1.336 48 M HN 0.408 nan 8.290 nan 0.000 0.404 49 G N -0.457 108.349 108.800 0.010 0.000 2.418 49 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 49 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.217 49 G C 1.652 176.562 174.900 0.016 0.000 1.158 49 G CA 1.038 46.147 45.100 0.015 0.000 0.771 49 G HN 0.358 nan 8.290 nan 0.000 0.545 50 V N 1.186 121.102 119.914 0.003 0.000 2.295 50 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 50 V C 2.914 179.002 176.094 -0.010 0.000 1.049 50 V CA 2.215 64.509 62.300 -0.010 0.000 1.024 50 V CB -0.448 31.358 31.823 -0.029 0.000 0.648 50 V HN 0.378 nan 8.190 nan 0.000 0.447 51 M N 0.705 120.302 119.600 -0.005 0.000 2.296 51 M HA -0.120 4.360 4.480 -0.000 0.000 0.265 51 M C 2.405 178.719 176.300 0.023 0.000 1.064 51 M CA 1.832 57.135 55.300 0.005 0.000 1.109 51 M CB -0.586 32.020 32.600 0.011 0.000 1.396 51 M HN 0.588 nan 8.290 nan 0.000 0.430 52 S N 0.901 116.618 115.700 0.027 0.000 2.419 52 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 52 S C 1.750 176.388 174.600 0.063 0.000 1.016 52 S CA 0.880 59.103 58.200 0.039 0.000 0.974 52 S CB -0.775 62.445 63.200 0.034 0.000 0.786 52 S HN 0.510 nan 8.310 nan 0.000 0.492 53 L N 1.208 122.476 121.223 0.075 0.000 2.201 53 L HA 0.122 4.462 4.340 -0.000 0.000 0.212 53 L C 1.883 178.863 176.870 0.184 0.000 1.105 53 L CA 0.543 55.474 54.840 0.152 0.000 0.775 53 L CB -1.294 40.857 42.059 0.154 0.000 0.913 53 L HN 0.619 nan 8.230 nan 0.000 0.440 54 G N 1.432 110.283 108.800 0.084 0.000 2.338 54 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.296 54 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.296 54 G C 0.118 175.048 174.900 0.050 0.000 1.040 54 G CA -0.121 45.025 45.100 0.077 0.000 1.004 54 G HN 0.335 nan 8.290 nan 0.000 0.509 55 I N 0.704 121.177 120.570 -0.163 0.000 2.664 55 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 55 I C 1.129 177.131 176.117 -0.192 0.000 1.154 55 I CA 0.633 61.639 61.300 -0.489 0.000 1.402 55 I CB 0.450 38.090 38.000 -0.599 0.000 1.395 55 I HN 0.436 nan 8.210 nan 0.000 0.545 56 A N 7.218 129.986 122.820 -0.087 0.000 2.261 56 A HA 0.439 4.759 4.320 -0.000 0.000 0.323 56 A C 0.009 177.594 177.584 0.002 0.000 1.107 56 A CA -0.819 51.221 52.037 0.006 0.000 0.883 56 A CB 0.692 19.735 19.000 0.072 0.000 1.251 56 A HN 0.710 nan 8.150 nan 0.000 0.502 57 K N -0.402 120.011 120.400 0.022 0.000 2.451 57 K HA 0.322 4.642 4.320 -0.000 0.000 0.280 57 K C 1.006 177.631 176.600 0.040 0.000 1.020 57 K CA 1.264 57.565 56.287 0.023 0.000 1.008 57 K CB -0.130 32.386 32.500 0.026 0.000 0.917 57 K HN 1.676 nan 8.250 nan 0.000 0.478 58 G N 1.842 110.666 108.800 0.040 0.000 2.175 58 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 58 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 58 G C 0.112 175.062 174.900 0.085 0.000 0.982 58 G CA 0.071 45.205 45.100 0.056 0.000 0.641 58 G HN 0.925 nan 8.290 nan 0.000 0.527 59 A N -0.155 122.719 122.820 0.088 0.000 2.386 59 A HA 0.662 4.982 4.320 -0.000 0.000 0.248 59 A C 0.311 177.978 177.584 0.139 0.000 1.082 59 A CA 0.744 52.883 52.037 0.170 0.000 0.789 59 A CB 0.519 19.531 19.000 0.020 0.000 1.025 59 A HN 0.660 nan 8.150 nan 0.000 0.490 60 E N 1.230 121.559 120.200 0.216 0.000 2.149 60 E HA 0.409 4.759 4.350 -0.000 0.000 0.255 60 E C -0.433 176.288 176.600 0.202 0.000 0.888 60 E CA -0.548 55.949 56.400 0.163 0.000 0.742 60 E CB 0.519 30.292 29.700 0.122 0.000 1.164 60 E HN 0.600 nan 8.360 nan 0.000 0.422 61 I N 0.905 121.571 120.570 0.160 0.000 2.676 61 I HA 0.598 4.768 4.170 -0.000 0.000 0.309 61 I C -0.527 175.699 176.117 0.182 0.000 0.990 61 I CA -0.639 60.753 61.300 0.154 0.000 1.168 61 I CB 1.509 39.536 38.000 0.045 0.000 1.343 61 I HN 0.235 nan 8.210 nan 0.000 0.482 62 T N 6.258 120.904 114.554 0.153 0.000 2.847 62 T HA 0.603 4.953 4.350 -0.000 0.000 0.291 62 T C 0.008 174.786 174.700 0.130 0.000 0.998 62 T CA -0.199 61.990 62.100 0.148 0.000 0.967 62 T CB 1.155 70.081 68.868 0.096 0.000 0.954 62 T HN 0.448 nan 8.240 nan 0.000 0.441 63 I N 3.639 124.314 120.570 0.175 0.000 2.331 63 I HA 0.456 4.626 4.170 -0.000 0.000 0.292 63 I C 0.570 176.742 176.117 0.092 0.000 0.998 63 I CA -0.341 61.028 61.300 0.114 0.000 1.267 63 I CB 1.174 39.241 38.000 0.111 0.000 1.386 63 I HN 0.653 nan 8.210 nan 0.000 0.476 64 S N 4.897 120.630 115.700 0.054 0.000 2.568 64 S HA 0.949 5.419 4.470 -0.000 0.000 0.293 64 S C -0.755 173.858 174.600 0.022 0.000 1.089 64 S CA -0.792 57.430 58.200 0.037 0.000 0.945 64 S CB 2.438 65.657 63.200 0.032 0.000 1.077 64 S HN 0.763 nan 8.310 nan 0.000 0.485 65 A N 1.145 123.972 122.820 0.012 0.000 2.486 65 A HA 0.827 5.147 4.320 -0.000 0.000 0.300 65 A C -0.731 176.856 177.584 0.005 0.000 1.048 65 A CA -0.752 51.288 52.037 0.005 0.000 0.696 65 A CB 1.706 20.696 19.000 -0.017 0.000 1.278 65 A HN 0.864 nan 8.150 nan 0.000 0.405 66 S N 0.192 115.898 115.700 0.011 0.000 2.647 66 S HA 0.912 5.382 4.470 -0.000 0.000 0.300 66 S C 0.016 174.626 174.600 0.016 0.000 1.129 66 S CA 0.030 58.237 58.200 0.011 0.000 1.029 66 S CB 1.518 64.726 63.200 0.013 0.000 1.007 66 S HN 2.247 nan 8.310 nan 0.000 0.484 67 G N 0.982 109.791 108.800 0.014 0.000 2.356 67 G HA2 0.490 4.450 3.960 -0.000 0.000 0.300 67 G HA3 0.490 4.450 3.960 -0.000 0.000 0.300 67 G C 0.338 175.250 174.900 0.020 0.000 1.331 67 G CA -0.117 44.996 45.100 0.022 0.000 0.905 67 G HN 0.806 nan 8.290 nan 0.000 0.587 68 A N 0.080 122.917 122.820 0.028 0.000 1.842 68 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 68 A C 1.898 179.500 177.584 0.029 0.000 1.206 68 A CA 2.841 54.894 52.037 0.027 0.000 0.630 68 A CB -0.925 18.095 19.000 0.033 0.000 0.839 68 A HN 1.447 nan 8.150 nan 0.000 0.447 69 D N -0.367 120.065 120.400 0.052 0.000 2.358 69 D HA -0.034 4.606 4.640 -0.000 0.000 0.241 69 D C 1.174 177.460 176.300 -0.023 0.000 1.094 69 D CA 0.720 54.752 54.000 0.053 0.000 0.907 69 D CB -0.596 40.312 40.800 0.180 0.000 0.893 69 D HN 0.707 nan 8.370 nan 0.000 0.528 70 E N 0.758 120.949 120.200 -0.015 0.000 2.170 70 E HA -0.378 3.972 4.350 -0.000 0.000 0.229 70 E C 1.375 177.923 176.600 -0.085 0.000 1.074 70 E CA 1.848 58.224 56.400 -0.039 0.000 0.930 70 E CB -0.028 29.662 29.700 -0.017 0.000 0.806 70 E HN 0.258 nan 8.360 nan 0.000 0.478 71 N N 0.505 119.163 118.700 -0.069 0.000 2.142 71 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 71 N C 1.412 176.843 175.510 -0.132 0.000 1.023 71 N CA 1.259 54.262 53.050 -0.078 0.000 0.852 71 N CB -0.371 38.090 38.487 -0.044 0.000 0.998 71 N HN 0.275 nan 8.380 nan 0.000 0.424 72 D N 1.179 121.485 120.400 -0.157 0.000 2.178 72 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 72 D C 1.795 177.756 176.300 -0.565 0.000 0.980 72 D CA 0.783 54.650 54.000 -0.221 0.000 0.842 72 D CB -0.054 40.694 40.800 -0.086 0.000 0.948 72 D HN 0.207 nan 8.370 nan 0.000 0.472 73 A N 1.219 123.592 122.820 -0.745 0.000 1.841 73 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 73 A C 2.449 179.778 177.584 -0.425 0.000 1.199 73 A CA 1.042 52.507 52.037 -0.953 0.000 0.621 73 A CB -0.970 17.739 19.000 -0.486 0.000 0.835 73 A HN 0.186 nan 8.150 nan 0.000 0.445 74 L N -0.130 120.964 121.223 -0.214 0.000 2.042 74 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 74 L C 2.430 179.279 176.870 -0.035 0.000 1.076 74 L CA 1.429 56.227 54.840 -0.070 0.000 0.749 74 L CB -0.785 41.264 42.059 -0.016 0.000 0.893 74 L HN 0.435 nan 8.230 nan 0.000 0.432 75 N N 0.328 118.985 118.700 -0.072 0.000 2.084 75 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 75 N C 1.927 177.424 175.510 -0.023 0.000 1.030 75 N CA 1.621 54.656 53.050 -0.026 0.000 0.849 75 N CB -0.360 38.106 38.487 -0.035 0.000 1.012 75 N HN 0.328 nan 8.380 nan 0.000 0.423 76 A N 1.741 124.514 122.820 -0.077 0.000 1.883 76 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 76 A C 2.459 180.041 177.584 -0.003 0.000 1.186 76 A CA 1.091 53.122 52.037 -0.009 0.000 0.624 76 A CB -0.831 18.188 19.000 0.033 0.000 0.822 76 A HN 0.204 nan 8.150 nan 0.000 0.444 77 L N -1.041 120.156 121.223 -0.043 0.000 2.027 77 L HA -0.203 4.137 4.340 -0.000 0.000 0.206 77 L C 2.735 179.547 176.870 -0.097 0.000 1.074 77 L CA 1.867 56.666 54.840 -0.068 0.000 0.745 77 L CB -0.566 41.440 42.059 -0.088 0.000 0.898 77 L HN 0.640 nan 8.230 nan 0.000 0.433 78 E N 0.526 120.731 120.200 0.008 0.000 2.085 78 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 78 E C 2.139 178.773 176.600 0.056 0.000 0.994 78 E CA 1.902 58.378 56.400 0.127 0.000 0.801 78 E CB 0.084 29.979 29.700 0.326 0.000 0.743 78 E HN 0.510 nan 8.360 nan 0.000 0.453 79 E N 0.184 120.406 120.200 0.036 0.000 2.085 79 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 79 E C 2.017 178.615 176.600 -0.003 0.000 0.994 79 E CA 1.865 58.280 56.400 0.025 0.000 0.801 79 E CB -1.473 28.241 29.700 0.024 0.000 0.743 79 E HN 0.365 nan 8.360 nan 0.000 0.453 80 T N 0.367 114.904 114.554 -0.028 0.000 2.821 80 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 80 T C 2.060 176.710 174.700 -0.082 0.000 1.046 80 T CA 1.446 63.516 62.100 -0.050 0.000 1.139 80 T CB -0.241 68.591 68.868 -0.060 0.000 0.871 80 T HN 0.288 nan 8.240 nan 0.000 0.454 81 M N 1.066 120.584 119.600 -0.136 0.000 2.144 81 M HA -0.094 4.385 4.480 -0.000 0.000 0.260 81 M C 1.917 178.182 176.300 -0.058 0.000 1.067 81 M CA 1.743 56.936 55.300 -0.179 0.000 1.095 81 M CB -0.701 31.683 32.600 -0.361 0.000 1.365 81 M HN 0.301 nan 8.290 nan 0.000 0.406 82 K N -1.091 119.305 120.400 -0.006 0.000 2.108 82 K HA 0.092 4.412 4.320 -0.000 0.000 0.204 82 K C 2.052 178.652 176.600 -0.000 0.000 1.036 82 K CA 1.047 57.344 56.287 0.017 0.000 0.965 82 K CB -0.289 32.235 32.500 0.040 0.000 0.804 82 K HN 0.084 nan 8.250 nan 0.000 0.454 83 S N 1.526 117.224 115.700 -0.002 0.000 2.413 83 S HA -0.189 4.281 4.470 -0.000 0.000 0.237 83 S C 1.422 176.013 174.600 -0.015 0.000 1.044 83 S CA 1.587 59.784 58.200 -0.006 0.000 1.024 83 S CB -0.184 63.013 63.200 -0.005 0.000 0.829 83 S HN 0.243 nan 8.310 nan 0.000 0.475 84 E N 0.280 120.463 120.200 -0.029 0.000 2.437 84 E HA 0.279 4.629 4.350 -0.000 0.000 0.195 84 E C 0.525 177.103 176.600 -0.036 0.000 1.029 84 E CA -0.242 56.136 56.400 -0.038 0.000 0.948 84 E CB -0.236 29.429 29.700 -0.059 0.000 1.082 84 E HN 0.244 nan 8.360 nan 0.000 0.456 85 R N -0.039 120.448 120.500 -0.021 0.000 3.722 85 R HA -0.239 4.101 4.340 -0.000 0.000 0.284 85 R C 0.119 176.407 176.300 -0.020 0.000 1.165 85 R CA 0.573 56.666 56.100 -0.011 0.000 0.779 85 R CB -1.531 28.766 30.300 -0.005 0.000 1.179 85 R HN 0.363 nan 8.270 nan 0.000 0.491 86 L N -2.014 119.185 121.223 -0.040 0.000 2.168 86 L HA 0.212 4.552 4.340 -0.000 0.000 0.203 86 L C 1.508 178.357 176.870 -0.034 0.000 1.078 86 L CA 1.225 56.031 54.840 -0.057 0.000 0.780 86 L CB 0.155 42.149 42.059 -0.108 0.000 0.939 86 L HN 0.486 nan 8.230 nan 0.000 0.451 87 G N -0.798 107.997 108.800 -0.009 0.000 2.494 87 G HA2 0.481 4.441 3.960 -0.000 0.000 0.308 87 G HA3 0.481 4.441 3.960 -0.000 0.000 0.308 87 G C -1.822 173.160 174.900 0.137 0.000 1.263 87 G CA -0.224 44.909 45.100 0.055 0.000 0.840 87 G HN 0.140 nan 8.290 nan 0.000 0.479 88 E N 0.000 120.330 120.200 0.217 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.530 56.400 0.217 0.000 0.976 88 E CB 0.000 29.758 29.700 0.097 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440