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 3fik_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.607 174.600 0.011 0.000 0.000 1 S CA 0.000 58.204 58.200 0.006 0.000 0.000 1 S CB 0.000 63.200 63.200 0.001 0.000 0.000 2 R N 1.259 121.766 120.500 0.012 0.000 3.152 2 R HA -0.120 4.220 4.340 -0.000 0.000 0.252 2 R C -1.061 175.250 176.300 0.019 0.000 0.930 2 R CA 0.397 56.508 56.100 0.017 0.000 0.642 2 R CB -2.231 28.084 30.300 0.025 0.000 1.205 2 R HN 0.315 nan 8.270 nan 0.000 0.452 3 V N -0.752 119.169 119.914 0.012 0.000 2.481 3 V HA 0.166 4.285 4.120 -0.000 0.000 0.286 3 V C 1.480 177.582 176.094 0.014 0.000 1.042 3 V CA -0.509 61.797 62.300 0.011 0.000 0.928 3 V CB 1.647 33.472 31.823 0.003 0.000 0.986 3 V HN 0.650 nan 8.190 nan 0.000 0.462 4 C N 2.493 121.805 119.300 0.020 0.000 2.492 4 C HA 0.049 4.508 4.460 -0.000 0.000 0.279 4 C C 2.067 177.072 174.990 0.024 0.000 1.335 4 C CA 1.184 60.219 59.018 0.029 0.000 1.734 4 C CB -0.942 26.820 27.740 0.037 0.000 2.027 4 C HN 1.134 nan 8.230 nan 0.000 0.496 5 Q N -1.149 118.659 119.800 0.013 0.000 3.147 5 Q HA -0.307 4.033 4.340 -0.000 0.000 0.202 5 Q C 1.324 177.327 176.000 0.006 0.000 2.797 5 Q CA 2.198 58.004 55.803 0.006 0.000 0.245 5 Q CB -1.900 26.838 28.738 0.000 0.000 0.196 5 Q HN 0.725 nan 8.270 nan 0.000 0.449 6 V N -2.164 117.755 119.914 0.009 0.000 3.241 6 V HA -0.008 4.112 4.120 -0.000 0.000 0.269 6 V C 1.144 177.241 176.094 0.004 0.000 1.151 6 V CA 2.040 64.342 62.300 0.003 0.000 1.158 6 V CB 0.104 31.925 31.823 -0.003 0.000 0.764 6 V HN 0.502 nan 8.190 nan 0.000 0.508 7 T N -1.320 113.240 114.554 0.011 0.000 3.092 7 T HA 0.452 4.802 4.350 -0.000 0.000 0.273 7 T C 1.339 176.044 174.700 0.008 0.000 0.898 7 T CA 0.454 62.560 62.100 0.010 0.000 0.868 7 T CB 0.750 69.628 68.868 0.017 0.000 1.228 7 T HN 1.093 nan 8.240 nan 0.000 0.555 8 G N 2.593 111.399 108.800 0.010 0.000 2.162 8 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 8 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 8 G C 0.033 174.938 174.900 0.008 0.000 0.976 8 G CA 0.153 45.257 45.100 0.007 0.000 0.655 8 G HN 0.493 nan 8.290 nan 0.000 0.533 9 K N -0.091 120.316 120.400 0.013 0.000 2.258 9 K HA 0.643 4.963 4.320 -0.000 0.000 0.264 9 K C 0.791 177.403 176.600 0.020 0.000 1.007 9 K CA 0.119 56.414 56.287 0.014 0.000 0.941 9 K CB 0.597 33.109 32.500 0.020 0.000 0.966 9 K HN 0.348 nan 8.250 nan 0.000 0.480 10 R N 1.124 121.638 120.500 0.022 0.000 2.766 10 R HA 0.266 4.606 4.340 -0.000 0.000 0.270 10 R C -2.755 173.568 176.300 0.038 0.000 1.035 10 R CA -2.030 54.086 56.100 0.027 0.000 0.911 10 R CB 1.582 31.894 30.300 0.020 0.000 1.243 10 R HN 0.368 nan 8.270 nan 0.000 0.460 11 P HA -0.098 nan 4.420 nan 0.000 0.261 11 P C -1.204 176.129 177.300 0.056 0.000 1.165 11 P CA 0.366 63.499 63.100 0.055 0.000 0.759 11 P CB 0.371 32.096 31.700 0.041 0.000 0.772 12 V N 0.225 120.189 119.914 0.084 0.000 3.087 12 V HA 0.635 4.754 4.120 -0.000 0.000 0.306 12 V C -0.324 175.851 176.094 0.135 0.000 1.187 12 V CA -0.738 61.609 62.300 0.080 0.000 0.999 12 V CB 2.087 33.939 31.823 0.048 0.000 1.049 12 V HN 0.339 nan 8.190 nan 0.000 0.431 13 T N 1.404 116.027 114.554 0.115 0.000 2.902 13 T HA 0.876 5.226 4.350 -0.000 0.000 0.280 13 T C 0.209 175.042 174.700 0.222 0.000 0.992 13 T CA 0.110 62.291 62.100 0.134 0.000 1.015 13 T CB 1.412 70.325 68.868 0.076 0.000 1.044 13 T HN 1.675 nan 8.240 nan 0.000 0.520 14 G N 1.186 110.122 108.800 0.228 0.000 2.655 14 G HA2 0.484 4.444 3.960 -0.000 0.000 0.296 14 G HA3 0.484 4.444 3.960 -0.000 0.000 0.296 14 G C -1.686 173.276 174.900 0.105 0.000 1.485 14 G CA -0.982 44.289 45.100 0.285 0.000 0.869 14 G HN 0.544 nan 8.290 nan 0.000 0.540 15 N N 0.831 119.576 118.700 0.076 0.000 2.489 15 N HA 0.384 5.123 4.740 -0.000 0.000 0.284 15 N C 0.269 175.771 175.510 -0.014 0.000 1.158 15 N CA -0.930 52.127 53.050 0.011 0.000 0.965 15 N CB 1.182 39.677 38.487 0.014 0.000 1.195 15 N HN 0.771 nan 8.380 nan 0.000 0.506 16 N N 0.483 119.154 118.700 -0.048 0.000 2.476 16 N HA 0.404 5.144 4.740 -0.000 0.000 0.275 16 N C -0.846 174.636 175.510 -0.047 0.000 1.190 16 N CA -0.431 52.585 53.050 -0.057 0.000 0.977 16 N CB 1.329 39.770 38.487 -0.077 0.000 1.200 16 N HN 0.247 nan 8.380 nan 0.000 0.515 17 R N 0.316 120.777 120.500 -0.065 0.000 2.584 17 R HA 0.379 4.719 4.340 -0.000 0.000 0.276 17 R C -0.805 175.404 176.300 -0.151 0.000 1.046 17 R CA -0.570 55.480 56.100 -0.083 0.000 0.906 17 R CB 2.033 32.288 30.300 -0.075 0.000 1.215 17 R HN 0.734 nan 8.270 nan 0.000 0.449 18 S N 0.201 115.798 115.700 -0.173 0.000 2.702 18 S HA 0.342 4.812 4.470 -0.000 0.000 0.272 18 S C 0.437 174.771 174.600 -0.443 0.000 1.068 18 S CA -0.461 57.566 58.200 -0.287 0.000 0.964 18 S CB 0.364 63.520 63.200 -0.074 0.000 1.307 18 S HN 0.702 nan 8.310 nan 0.000 0.567 19 H N -0.364 118.705 119.070 -0.001 0.000 2.705 19 H HA 0.515 5.071 4.556 -0.000 0.000 0.269 19 H C 1.093 176.422 175.328 0.001 0.000 0.998 19 H CA 0.533 56.581 56.048 0.001 0.000 1.193 19 H CB 0.219 29.981 29.762 0.000 0.000 1.485 19 H HN 0.445 nan 8.280 nan 0.000 0.521 20 A N 0.406 123.268 122.820 0.070 0.000 2.348 20 A HA 0.325 4.644 4.320 -0.000 0.000 0.224 20 A C 0.657 178.246 177.584 0.007 0.000 1.227 20 A CA -0.037 52.023 52.037 0.039 0.000 0.885 20 A CB 0.034 19.057 19.000 0.038 0.000 0.933 20 A HN 0.355 nan 8.150 nan 0.000 0.506 21 L N -1.222 119.987 121.223 -0.024 0.000 4.236 21 L HA -0.185 4.155 4.340 -0.000 0.000 0.399 21 L C -0.634 176.218 176.870 -0.030 0.000 1.146 21 L CA -0.064 54.753 54.840 -0.039 0.000 0.947 21 L CB -2.404 39.641 42.059 -0.022 0.000 2.149 21 L HN 0.518 nan 8.230 nan 0.000 0.705 22 N N 1.367 120.050 118.700 -0.029 0.000 2.416 22 N HA 0.444 5.183 4.740 -0.000 0.000 0.265 22 N C 0.510 176.004 175.510 -0.026 0.000 1.195 22 N CA 0.464 53.502 53.050 -0.020 0.000 0.943 22 N CB 0.779 39.258 38.487 -0.013 0.000 1.115 22 N HN 0.391 nan 8.380 nan 0.000 0.481 23 A N 2.942 125.751 122.820 -0.018 0.000 2.309 23 A HA 0.486 4.806 4.320 -0.000 0.000 0.290 23 A C -0.148 177.427 177.584 -0.014 0.000 1.206 23 A CA -0.145 51.882 52.037 -0.016 0.000 0.850 23 A CB 0.367 19.362 19.000 -0.008 0.000 1.118 23 A HN 0.522 nan 8.150 nan 0.000 0.523 24 T N 3.902 118.445 114.554 -0.019 0.000 3.237 24 T HA 0.250 4.600 4.350 -0.000 0.000 0.319 24 T C -0.724 173.962 174.700 -0.025 0.000 1.037 24 T CA -0.935 61.153 62.100 -0.020 0.000 1.048 24 T CB 1.079 69.932 68.868 -0.025 0.000 1.081 24 T HN 0.620 nan 8.240 nan 0.000 0.455 25 K N 2.670 123.061 120.400 -0.016 0.000 2.527 25 K HA 0.084 4.404 4.320 -0.000 0.000 0.278 25 K C 1.086 177.664 176.600 -0.037 0.000 0.981 25 K CA 0.165 56.443 56.287 -0.015 0.000 1.009 25 K CB 0.533 33.031 32.500 -0.004 0.000 0.895 25 K HN 0.906 nan 8.250 nan 0.000 0.493 26 R N 0.317 120.783 120.500 -0.056 0.000 2.395 26 R HA 0.146 4.485 4.340 -0.000 0.000 0.280 26 R C -0.315 175.908 176.300 -0.128 0.000 0.742 26 R CA -0.697 55.342 56.100 -0.101 0.000 0.969 26 R CB 0.198 30.409 30.300 -0.149 0.000 1.679 26 R HN 0.451 nan 8.270 nan 0.000 0.480 27 R N -0.462 120.009 120.500 -0.048 0.000 3.646 27 R HA -0.213 4.126 4.340 -0.000 0.000 0.562 27 R C -0.720 175.597 176.300 0.028 0.000 0.241 27 R CA 1.177 57.299 56.100 0.037 0.000 1.740 27 R CB -1.378 28.946 30.300 0.041 0.000 0.962 27 R HN 0.180 nan 8.270 nan 0.000 0.584 28 F N -0.782 119.172 119.950 0.006 0.000 2.645 28 F HA 0.558 5.085 4.527 -0.000 0.000 0.310 28 F C -0.340 175.467 175.800 0.011 0.000 1.102 28 F CA -0.943 57.062 58.000 0.008 0.000 0.952 28 F CB 1.094 40.099 39.000 0.009 0.000 1.326 28 F HN 0.111 nan 8.300 nan 0.000 0.456 29 L N 2.989 124.341 121.223 0.215 0.000 2.362 29 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 29 L C -2.238 174.705 176.870 0.121 0.000 1.002 29 L CA -1.930 52.989 54.840 0.131 0.000 0.818 29 L CB 1.146 43.254 42.059 0.081 0.000 1.298 29 L HN 0.384 nan 8.230 nan 0.000 0.420 30 P HA 0.257 nan 4.420 nan 0.000 0.274 30 P C 0.238 177.588 177.300 0.083 0.000 1.237 30 P CA -0.416 62.730 63.100 0.078 0.000 0.793 30 P CB 1.230 32.966 31.700 0.060 0.000 0.977 31 N N 0.981 119.738 118.700 0.095 0.000 2.084 31 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 31 N C 0.976 176.560 175.510 0.122 0.000 1.030 31 N CA 0.521 53.636 53.050 0.108 0.000 0.849 31 N CB -0.477 38.094 38.487 0.140 0.000 1.012 31 N HN 0.343 nan 8.380 nan 0.000 0.423 32 L N 2.055 123.357 121.223 0.130 0.000 3.634 32 L HA -0.212 4.128 4.340 -0.000 0.000 0.423 32 L C 1.556 178.475 176.870 0.081 0.000 1.253 32 L CA 0.549 55.438 54.840 0.082 0.000 0.885 32 L CB -1.830 40.261 42.059 0.053 0.000 1.789 32 L HN 0.539 nan 8.230 nan 0.000 0.904 33 H N -0.449 118.653 119.070 0.053 0.000 2.321 33 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 33 H C 0.852 176.210 175.328 0.050 0.000 1.087 33 H CA 1.001 57.075 56.048 0.045 0.000 1.319 33 H CB -0.043 29.741 29.762 0.038 0.000 1.379 33 H HN 0.531 nan 8.280 nan 0.000 0.501 34 S N 0.413 115.863 115.700 -0.416 0.000 3.030 34 S HA -0.198 4.271 4.470 -0.000 0.000 0.855 34 S C -0.844 173.628 174.600 -0.214 0.000 0.973 34 S CA 0.525 58.554 58.200 -0.284 0.000 1.342 34 S CB -1.179 61.972 63.200 -0.081 0.000 0.961 34 S HN 0.962 nan 8.310 nan 0.000 0.275 35 H N 2.180 121.044 119.070 -0.343 0.000 2.489 35 H HA 0.582 5.137 4.556 -0.000 0.000 0.343 35 H C 0.393 175.507 175.328 -0.357 0.000 1.086 35 H CA -1.004 54.780 56.048 -0.440 0.000 1.198 35 H CB 0.899 30.138 29.762 -0.872 0.000 1.490 35 H HN 0.670 nan 8.280 nan 0.000 0.504 36 R N 4.457 124.511 120.500 -0.745 0.000 2.441 36 R HA 0.202 4.542 4.340 -0.000 0.000 0.300 36 R C -1.156 174.960 176.300 -0.306 0.000 1.284 36 R CA -0.174 55.658 56.100 -0.447 0.000 1.069 36 R CB -0.711 29.332 30.300 -0.429 0.000 1.087 36 R HN 0.139 nan 8.270 nan 0.000 0.519 37 F N 1.897 121.968 119.950 0.201 0.000 2.380 37 F HA 0.228 4.755 4.527 -0.000 0.000 0.325 37 F C 0.378 176.416 175.800 0.396 0.000 1.136 37 F CA -0.495 57.719 58.000 0.357 0.000 1.171 37 F CB 0.873 40.044 39.000 0.284 0.000 1.230 37 F HN 0.501 nan 8.300 nan 0.000 0.554 38 W N 4.149 125.586 121.300 0.228 0.000 2.322 38 W HA 0.402 5.062 4.660 -0.000 0.000 0.321 38 W C -0.586 175.861 176.519 -0.120 0.000 0.991 38 W CA -0.791 56.444 57.345 -0.183 0.000 1.448 38 W CB 1.127 30.518 29.460 -0.115 0.000 1.239 38 W HN 0.296 nan 8.180 nan 0.000 0.399 39 V N 3.539 123.225 119.914 -0.380 0.000 2.346 39 V HA -0.175 3.945 4.120 -0.000 0.000 0.244 39 V C 0.960 176.674 176.094 -0.632 0.000 1.037 39 V CA 1.405 63.475 62.300 -0.382 0.000 1.029 39 V CB -0.835 30.827 31.823 -0.268 0.000 0.663 39 V HN 0.662 nan 8.190 nan 0.000 0.454 40 E N 0.758 120.300 120.200 -1.096 0.000 3.301 40 E HA -0.267 4.083 4.350 -0.000 0.000 0.171 40 E C 0.368 176.641 176.600 -0.545 0.000 2.011 40 E CA 0.544 56.248 56.400 -1.161 0.000 0.763 40 E CB -0.798 28.011 29.700 -1.485 0.000 1.050 40 E HN 0.853 nan 8.360 nan 0.000 0.342 41 S N 1.436 116.912 115.700 -0.373 0.000 4.054 41 S HA 0.005 4.475 4.470 -0.000 0.000 0.092 41 S C 0.089 174.587 174.600 -0.171 0.000 0.837 41 S CA 0.029 58.095 58.200 -0.224 0.000 1.266 41 S CB -0.299 62.783 63.200 -0.196 0.000 0.808 41 S HN 0.443 nan 8.310 nan 0.000 0.746 42 E N 0.552 120.638 120.200 -0.190 0.000 2.321 42 E HA 0.257 4.607 4.350 -0.000 0.000 0.158 42 E C -0.195 176.336 176.600 -0.115 0.000 0.877 42 E CA -0.254 56.071 56.400 -0.125 0.000 1.344 42 E CB -0.456 29.177 29.700 -0.111 0.000 1.630 42 E HN 0.102 nan 8.360 nan 0.000 0.669 43 K N 1.163 121.437 120.400 -0.211 0.000 3.125 43 K HA -0.195 4.125 4.320 -0.000 0.000 0.268 43 K C -0.621 176.012 176.600 0.054 0.000 1.078 43 K CA 0.735 56.953 56.287 -0.115 0.000 0.775 43 K CB -1.846 30.721 32.500 0.112 0.000 1.253 43 K HN 0.392 nan 8.250 nan 0.000 0.486 44 R N -0.402 120.039 120.500 -0.098 0.000 2.854 44 R HA 0.601 4.941 4.340 -0.000 0.000 0.271 44 R C -0.095 176.212 176.300 0.011 0.000 0.996 44 R CA -0.837 55.281 56.100 0.030 0.000 0.961 44 R CB 0.911 31.195 30.300 -0.027 0.000 1.182 44 R HN -0.061 nan 8.270 nan 0.000 0.479 45 F N 0.678 120.744 119.950 0.193 0.000 2.436 45 F HA 0.272 4.799 4.527 -0.000 0.000 0.340 45 F C 0.613 176.449 175.800 0.060 0.000 1.113 45 F CA -0.841 57.265 58.000 0.178 0.000 1.022 45 F CB 2.000 41.064 39.000 0.107 0.000 1.128 45 F HN 0.188 nan 8.300 nan 0.000 0.466 46 V N 0.506 120.593 119.914 0.287 0.000 2.271 46 V HA 0.286 4.406 4.120 -0.000 0.000 0.259 46 V C 0.067 176.394 176.094 0.388 0.000 1.030 46 V CA -0.592 61.788 62.300 0.133 0.000 0.957 46 V CB 0.174 31.948 31.823 -0.083 0.000 1.186 46 V HN 0.776 nan 8.190 nan 0.000 0.471 47 T N 5.294 120.058 114.554 0.350 0.000 2.793 47 T HA 0.441 4.791 4.350 -0.000 0.000 0.289 47 T C -0.370 174.540 174.700 0.350 0.000 0.956 47 T CA 0.740 63.006 62.100 0.276 0.000 1.177 47 T CB -0.544 68.407 68.868 0.140 0.000 0.897 47 T HN 0.619 nan 8.240 nan 0.000 0.533 48 L N 5.403 126.833 121.223 0.345 0.000 2.342 48 L HA 0.561 4.901 4.340 -0.000 0.000 0.271 48 L C 0.673 177.641 176.870 0.164 0.000 1.008 48 L CA -1.130 53.863 54.840 0.255 0.000 0.818 48 L CB 1.782 44.016 42.059 0.292 0.000 1.296 48 L HN 0.476 nan 8.230 nan 0.000 0.427 49 R N 2.102 122.644 120.500 0.070 0.000 2.370 49 R HA 0.433 4.773 4.340 -0.000 0.000 0.309 49 R C -0.882 175.439 176.300 0.035 0.000 1.059 49 R CA -0.114 56.000 56.100 0.023 0.000 0.981 49 R CB 0.550 30.851 30.300 0.001 0.000 0.972 49 R HN 0.463 nan 8.270 nan 0.000 0.437 50 V N -1.132 118.774 119.914 -0.014 0.000 3.147 50 V HA 0.457 4.577 4.120 -0.000 0.000 0.299 50 V C -0.329 175.731 176.094 -0.056 0.000 1.302 50 V CA -1.094 61.211 62.300 0.008 0.000 1.015 50 V CB 2.227 34.133 31.823 0.138 0.000 1.086 50 V HN 0.608 nan 8.190 nan 0.000 0.437 51 S N 0.917 116.676 115.700 0.098 0.000 2.669 51 S HA 0.711 5.181 4.470 -0.000 0.000 0.270 51 S C 1.510 176.353 174.600 0.404 0.000 1.225 51 S CA 0.076 58.405 58.200 0.215 0.000 0.991 51 S CB 1.564 64.846 63.200 0.137 0.000 0.987 51 S HN 1.595 nan 8.310 nan 0.000 0.552 52 A N 1.279 124.332 122.820 0.389 0.000 1.940 52 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 52 A C 1.947 179.613 177.584 0.137 0.000 1.176 52 A CA 1.929 54.069 52.037 0.172 0.000 0.631 52 A CB -0.531 18.467 19.000 -0.004 0.000 0.814 52 A HN 0.651 nan 8.150 nan 0.000 0.446 53 K N -0.137 120.334 120.400 0.117 0.000 2.103 53 K HA 0.005 4.324 4.320 -0.000 0.000 0.204 53 K C 1.912 178.563 176.600 0.085 0.000 1.052 53 K CA 1.496 57.830 56.287 0.078 0.000 0.945 53 K CB -0.890 31.645 32.500 0.057 0.000 0.722 53 K HN 0.299 nan 8.250 nan 0.000 0.443 54 G N 0.681 109.549 108.800 0.113 0.000 2.442 54 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.219 54 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.219 54 G C 1.567 176.547 174.900 0.134 0.000 1.141 54 G CA 1.065 46.230 45.100 0.109 0.000 0.763 54 G HN 0.378 nan 8.290 nan 0.000 0.554 55 M N -0.085 119.650 119.600 0.226 0.000 2.175 55 M HA 0.039 4.518 4.480 -0.000 0.000 0.264 55 M C 2.738 179.127 176.300 0.150 0.000 1.063 55 M CA 0.985 56.451 55.300 0.276 0.000 1.119 55 M CB -0.059 32.757 32.600 0.359 0.000 1.377 55 M HN 0.114 nan 8.290 nan 0.000 0.415 56 R N -0.558 120.004 120.500 0.103 0.000 2.170 56 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 56 R C 1.877 178.200 176.300 0.039 0.000 1.145 56 R CA 1.562 57.698 56.100 0.060 0.000 0.984 56 R CB -0.709 29.618 30.300 0.044 0.000 0.869 56 R HN 0.357 nan 8.270 nan 0.000 0.455 57 V N 1.212 121.145 119.914 0.032 0.000 2.323 57 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 57 V C 2.297 178.383 176.094 -0.013 0.000 1.041 57 V CA 1.559 63.864 62.300 0.007 0.000 1.025 57 V CB -0.435 31.389 31.823 0.003 0.000 0.656 57 V HN 0.230 nan 8.190 nan 0.000 0.451 58 I N 0.674 121.224 120.570 -0.033 0.000 2.248 58 I HA -0.282 3.887 4.170 -0.000 0.000 0.248 58 I C 2.249 178.341 176.117 -0.040 0.000 1.107 58 I CA 1.774 63.018 61.300 -0.094 0.000 1.373 58 I CB -0.647 37.210 38.000 -0.238 0.000 1.055 58 I HN 0.352 nan 8.210 nan 0.000 0.418 59 D N 0.843 121.252 120.400 0.014 0.000 2.144 59 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 59 D C 2.093 178.400 176.300 0.012 0.000 0.978 59 D CA 1.154 55.172 54.000 0.029 0.000 0.833 59 D CB -0.124 40.708 40.800 0.053 0.000 0.961 59 D HN 0.167 nan 8.370 nan 0.000 0.470 60 K N 1.096 121.500 120.400 0.006 0.000 2.305 60 K HA 0.022 4.341 4.320 -0.000 0.000 0.199 60 K C 1.589 178.184 176.600 -0.008 0.000 1.047 60 K CA 0.857 57.145 56.287 0.001 0.000 0.976 60 K CB 0.297 32.799 32.500 0.002 0.000 0.765 60 K HN -0.028 nan 8.250 nan 0.000 0.474 61 K N -1.474 118.916 120.400 -0.017 0.000 2.329 61 K HA 0.270 4.590 4.320 -0.000 0.000 0.198 61 K C -0.108 176.474 176.600 -0.031 0.000 1.085 61 K CA 0.507 56.779 56.287 -0.024 0.000 0.961 61 K CB 0.833 33.317 32.500 -0.027 0.000 0.971 61 K HN 0.189 nan 8.250 nan 0.000 0.502 62 G N 1.318 110.095 108.800 -0.039 0.000 2.674 62 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 62 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 62 G C 0.326 175.183 174.900 -0.073 0.000 1.195 62 G CA -0.704 44.369 45.100 -0.045 0.000 0.776 62 G HN 0.032 nan 8.290 nan 0.000 0.654 63 I N 0.418 120.938 120.570 -0.082 0.000 2.076 63 I HA -0.122 4.048 4.170 -0.000 0.000 0.237 63 I C 1.457 177.511 176.117 -0.105 0.000 1.059 63 I CA 1.510 62.735 61.300 -0.125 0.000 1.317 63 I CB -0.170 37.778 38.000 -0.086 0.000 1.037 63 I HN 0.452 nan 8.210 nan 0.000 0.398 64 D N 1.050 121.401 120.400 -0.082 0.000 2.885 64 D HA 0.067 4.706 4.640 -0.000 0.000 0.234 64 D C 0.674 176.941 176.300 -0.054 0.000 1.129 64 D CA 0.404 54.363 54.000 -0.068 0.000 0.991 64 D CB 0.217 40.974 40.800 -0.071 0.000 1.137 64 D HN 0.385 nan 8.370 nan 0.000 0.459 65 T N -2.470 112.053 114.554 -0.053 0.000 3.421 65 T HA -0.004 4.345 4.350 -0.000 0.000 0.277 65 T C 1.828 176.504 174.700 -0.040 0.000 0.867 65 T CA -0.139 61.936 62.100 -0.042 0.000 0.957 65 T CB 0.388 69.232 68.868 -0.040 0.000 1.225 65 T HN 0.048 nan 8.240 nan 0.000 0.544 66 V N 1.938 121.818 119.914 -0.057 0.000 2.446 66 V HA 0.099 4.219 4.120 -0.000 0.000 0.244 66 V C 2.215 178.286 176.094 -0.037 0.000 1.039 66 V CA 1.077 63.344 62.300 -0.054 0.000 1.045 66 V CB -0.427 31.346 31.823 -0.083 0.000 0.681 66 V HN 0.271 nan 8.190 nan 0.000 0.459 67 L N 0.885 122.085 121.223 -0.039 0.000 2.362 67 L HA 0.057 4.396 4.340 -0.000 0.000 0.219 67 L C 2.232 179.103 176.870 0.002 0.000 1.134 67 L CA 1.834 56.671 54.840 -0.005 0.000 0.807 67 L CB -0.779 41.270 42.059 -0.017 0.000 0.927 67 L HN 0.246 nan 8.230 nan 0.000 0.447 68 A N -1.299 121.512 122.820 -0.014 0.000 2.072 68 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 68 A C 2.067 179.647 177.584 -0.006 0.000 1.156 68 A CA 0.807 52.837 52.037 -0.011 0.000 0.701 68 A CB -0.284 18.705 19.000 -0.019 0.000 0.816 68 A HN 0.535 nan 8.150 nan 0.000 0.458 69 E N -0.469 119.726 120.200 -0.008 0.000 2.106 69 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 69 E C 1.683 178.285 176.600 0.004 0.000 0.984 69 E CA 1.087 57.484 56.400 -0.004 0.000 0.806 69 E CB -0.133 29.562 29.700 -0.008 0.000 0.750 69 E HN 0.581 nan 8.360 nan 0.000 0.458 70 L N 0.329 121.558 121.223 0.011 0.000 2.567 70 L HA 0.094 4.433 4.340 -0.000 0.000 0.225 70 L C 1.564 178.457 176.870 0.038 0.000 1.119 70 L CA 0.375 55.229 54.840 0.023 0.000 0.871 70 L CB 0.299 42.378 42.059 0.033 0.000 1.036 70 L HN -0.122 nan 8.230 nan 0.000 0.459 71 R N -1.099 119.422 120.500 0.036 0.000 2.397 71 R HA 0.277 4.617 4.340 -0.000 0.000 0.241 71 R C 1.540 177.853 176.300 0.020 0.000 0.914 71 R CA 0.536 56.660 56.100 0.039 0.000 1.071 71 R CB 0.395 30.717 30.300 0.038 0.000 1.116 71 R HN 0.274 nan 8.270 nan 0.000 0.524 72 A N 0.535 123.362 122.820 0.012 0.000 2.238 72 A HA 0.091 4.411 4.320 -0.000 0.000 0.210 72 A C 1.646 179.233 177.584 0.006 0.000 1.179 72 A CA 0.344 52.385 52.037 0.006 0.000 0.827 72 A CB 0.184 19.185 19.000 0.001 0.000 0.856 72 A HN 0.135 nan 8.150 nan 0.000 0.488 73 R N -2.255 118.250 120.500 0.008 0.000 2.435 73 R HA 0.267 4.606 4.340 -0.000 0.000 0.221 73 R C 1.050 177.354 176.300 0.007 0.000 0.885 73 R CA 0.512 56.615 56.100 0.005 0.000 1.018 73 R CB 0.416 30.717 30.300 0.002 0.000 1.259 73 R HN 0.575 nan 8.270 nan 0.000 0.597 74 G N 2.338 111.147 108.800 0.016 0.000 2.198 74 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 74 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 74 G C 0.442 175.346 174.900 0.006 0.000 1.042 74 G CA 0.719 45.833 45.100 0.023 0.000 0.791 74 G HN 0.447 nan 8.290 nan 0.000 0.502 75 E N -0.461 119.735 120.200 -0.005 0.000 2.072 75 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 75 E C 2.144 178.699 176.600 -0.076 0.000 0.985 75 E CA 1.368 57.749 56.400 -0.031 0.000 0.801 75 E CB 0.100 29.783 29.700 -0.028 0.000 0.750 75 E HN 0.595 nan 8.360 nan 0.000 0.452 76 K N -1.448 118.875 120.400 -0.129 0.000 2.493 76 K HA 0.109 4.429 4.320 -0.000 0.000 0.201 76 K C -0.360 176.001 176.600 -0.398 0.000 1.355 76 K CA 0.083 56.178 56.287 -0.321 0.000 0.953 76 K CB 0.778 32.985 32.500 -0.488 0.000 1.316 76 K HN -0.084 nan 8.250 nan 0.000 0.522 77 Y N 0.000 120.309 120.300 0.016 0.000 0.000 77 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 77 Y CA 0.000 58.110 58.100 0.016 0.000 0.000 77 Y CB 0.000 38.473 38.460 0.021 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000