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 3kh2_1_H DATA FIRST_RESID 2 DATA SEQUENCE QSINFRTARG NLSEVXNNVE AGEEVEITRR GREPAVIASK ATFEAYKKAA DATA SEQUENCE LDAEFASLFD TLDSTNKELV NR 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 Q HA 0.000 nan 4.340 nan 0.000 0.000 2 Q C 0.000 176.016 176.000 0.026 0.000 0.000 2 Q CA 0.000 55.818 55.803 0.024 0.000 0.000 2 Q CB 0.000 28.750 28.738 0.021 0.000 0.000 3 S N 0.382 116.097 115.700 0.024 0.000 2.566 3 S HA 0.813 5.287 4.470 0.006 0.000 0.273 3 S C -1.406 173.212 174.600 0.028 0.000 1.157 3 S CA -0.552 57.665 58.200 0.028 0.000 0.938 3 S CB 0.884 64.099 63.200 0.025 0.000 1.087 3 S HN 0.264 nan 8.310 nan 0.000 0.474 4 I N 1.486 122.078 120.570 0.037 0.000 2.918 4 I HA 0.540 4.714 4.170 0.006 0.000 0.301 4 I C -0.509 175.645 176.117 0.063 0.000 1.312 4 I CA -1.009 60.314 61.300 0.038 0.000 1.007 4 I CB 2.010 40.027 38.000 0.028 0.000 1.281 4 I HN 0.581 nan 8.210 nan 0.000 0.440 5 N N 2.738 121.479 118.700 0.068 0.000 2.482 5 N HA 0.171 4.915 4.740 0.006 0.000 0.260 5 N C 0.849 176.446 175.510 0.144 0.000 1.236 5 N CA -0.246 52.881 53.050 0.128 0.000 0.938 5 N CB 1.022 39.575 38.487 0.110 0.000 1.128 5 N HN 0.815 nan 8.380 nan 0.000 0.448 6 F N 2.885 122.836 119.950 0.002 0.000 2.307 6 F HA -0.046 4.485 4.527 0.006 0.000 0.301 6 F C 1.894 177.694 175.800 -0.000 0.000 1.076 6 F CA 0.448 58.448 58.000 0.001 0.000 1.383 6 F CB -0.005 38.996 39.000 0.000 0.000 1.055 6 F HN 0.416 nan 8.300 nan 0.000 0.526 7 R N 0.788 120.888 120.500 -0.667 0.000 2.073 7 R HA -0.068 4.276 4.340 0.006 0.000 0.229 7 R C 2.261 178.410 176.300 -0.251 0.000 1.120 7 R CA 1.893 57.641 56.100 -0.587 0.000 0.967 7 R CB -0.952 29.064 30.300 -0.473 0.000 0.862 7 R HN 0.440 nan 8.270 nan 0.000 0.436 8 T N -0.127 114.343 114.554 -0.140 0.000 2.881 8 T HA -0.042 4.312 4.350 0.006 0.000 0.270 8 T C 2.041 176.709 174.700 -0.053 0.000 1.068 8 T CA 1.066 63.122 62.100 -0.073 0.000 1.131 8 T CB -0.150 68.698 68.868 -0.034 0.000 0.871 8 T HN 0.251 nan 8.240 nan 0.000 0.479 9 A N 1.728 124.523 122.820 -0.043 0.000 1.929 9 A HA 0.042 4.366 4.320 0.006 0.000 0.216 9 A C 2.527 180.092 177.584 -0.032 0.000 1.176 9 A CA 0.982 53.010 52.037 -0.015 0.000 0.628 9 A CB -0.538 18.479 19.000 0.028 0.000 0.816 9 A HN 0.396 nan 8.150 nan 0.000 0.444 10 R N -0.918 119.537 120.500 -0.075 0.000 2.073 10 R HA -0.117 4.227 4.340 0.006 0.000 0.234 10 R C 2.371 178.634 176.300 -0.061 0.000 1.134 10 R CA 1.386 57.441 56.100 -0.076 0.000 0.952 10 R CB -0.561 29.656 30.300 -0.138 0.000 0.850 10 R HN 0.527 nan 8.270 nan 0.000 0.433 11 G N 0.142 108.898 108.800 -0.073 0.000 2.403 11 G HA2 -0.141 3.823 3.960 0.006 0.000 0.216 11 G HA3 -0.141 3.823 3.960 0.006 0.000 0.216 11 G C 0.720 175.598 174.900 -0.036 0.000 1.154 11 G CA 0.387 45.455 45.100 -0.054 0.000 0.784 11 G HN 0.243 nan 8.290 nan 0.000 0.538 12 N N 0.423 119.104 118.700 -0.032 0.000 2.660 12 N HA 0.174 4.918 4.740 0.006 0.000 0.316 12 N C 0.856 176.357 175.510 -0.015 0.000 1.774 12 N CA -0.358 52.679 53.050 -0.021 0.000 0.946 12 N CB 1.462 39.938 38.487 -0.018 0.000 1.322 12 N HN 0.104 nan 8.380 nan 0.000 0.492 13 L N 1.362 122.577 121.223 -0.015 0.000 2.027 13 L HA -0.102 4.242 4.340 0.006 0.000 0.206 13 L C 2.278 179.145 176.870 -0.006 0.000 1.074 13 L CA 1.908 56.742 54.840 -0.008 0.000 0.745 13 L CB -0.779 41.275 42.059 -0.008 0.000 0.898 13 L HN 0.300 nan 8.230 nan 0.000 0.433 14 S N -1.482 114.213 115.700 -0.008 0.000 2.419 14 S HA -0.195 4.279 4.470 0.006 0.000 0.233 14 S C 1.717 176.314 174.600 -0.005 0.000 1.016 14 S CA 1.303 59.499 58.200 -0.007 0.000 0.974 14 S CB -0.668 62.528 63.200 -0.007 0.000 0.786 14 S HN 0.665 nan 8.310 nan 0.000 0.492 15 E N 0.816 121.013 120.200 -0.005 0.000 2.158 15 E HA 0.091 4.445 4.350 0.006 0.000 0.191 15 E C 0.691 177.291 176.600 -0.000 0.000 0.982 15 E CA 0.333 56.732 56.400 -0.003 0.000 0.823 15 E CB -0.144 29.553 29.700 -0.004 0.000 0.766 15 E HN 0.343 nan 8.360 nan 0.000 0.468 19 N N 1.180 119.883 118.700 0.005 0.000 2.080 19 N HA -0.018 4.726 4.740 0.006 0.000 0.189 19 N C 1.704 177.221 175.510 0.011 0.000 1.036 19 N CA 1.286 54.341 53.050 0.009 0.000 0.846 19 N CB -0.455 38.038 38.487 0.011 0.000 1.015 19 N HN 0.006 nan 8.380 nan 0.000 0.423 20 V N 1.438 121.359 119.914 0.012 0.000 2.287 20 V HA -0.221 3.903 4.120 0.006 0.000 0.248 20 V C 2.304 178.404 176.094 0.009 0.000 1.053 20 V CA 1.809 64.117 62.300 0.014 0.000 1.027 20 V CB -0.496 31.334 31.823 0.012 0.000 0.646 20 V HN 0.415 nan 8.190 nan 0.000 0.447 21 E N -0.111 120.092 120.200 0.004 0.000 2.204 21 E HA -0.154 4.199 4.350 0.006 0.000 0.194 21 E C 2.133 178.734 176.600 0.002 0.000 0.989 21 E CA 0.999 57.399 56.400 0.001 0.000 0.824 21 E CB -0.181 29.518 29.700 -0.002 0.000 0.756 21 E HN 0.593 nan 8.360 nan 0.000 0.477 22 A N -0.104 122.719 122.820 0.004 0.000 2.015 22 A HA 0.079 4.403 4.320 0.006 0.000 0.219 22 A C 1.921 179.510 177.584 0.007 0.000 1.163 22 A CA 1.502 53.542 52.037 0.005 0.000 0.646 22 A CB -0.230 18.774 19.000 0.006 0.000 0.806 22 A HN 0.499 nan 8.150 nan 0.000 0.448 23 G N -2.018 106.788 108.800 0.011 0.000 2.672 23 G HA2 -0.077 3.887 3.960 0.006 0.000 0.197 23 G HA3 -0.077 3.887 3.960 0.006 0.000 0.197 23 G C -0.024 174.892 174.900 0.026 0.000 0.995 23 G CA 0.052 45.161 45.100 0.015 0.000 0.754 23 G HN 0.352 nan 8.290 nan 0.000 0.505 24 E N 0.750 120.965 120.200 0.026 0.000 2.408 24 E HA 0.360 4.714 4.350 0.006 0.000 0.259 24 E C -0.380 176.247 176.600 0.046 0.000 1.110 24 E CA 0.317 56.737 56.400 0.033 0.000 0.929 24 E CB 0.673 30.389 29.700 0.026 0.000 0.971 24 E HN 0.488 nan 8.360 nan 0.000 0.438 25 E N 1.134 121.367 120.200 0.055 0.000 2.267 25 E HA 0.253 4.607 4.350 0.006 0.000 0.248 25 E C -1.181 175.454 176.600 0.059 0.000 0.899 25 E CA -0.339 56.104 56.400 0.072 0.000 0.764 25 E CB 1.667 31.428 29.700 0.102 0.000 1.227 25 E HN 0.090 nan 8.360 nan 0.000 0.421 26 V N 2.744 122.689 119.914 0.052 0.000 2.432 26 V HA 0.156 4.280 4.120 0.006 0.000 0.275 26 V C 0.451 176.573 176.094 0.046 0.000 1.043 26 V CA -0.494 61.832 62.300 0.043 0.000 0.925 26 V CB 1.321 33.164 31.823 0.034 0.000 0.985 26 V HN 0.644 nan 8.190 nan 0.000 0.466 27 E N 4.175 124.400 120.200 0.042 0.000 2.349 27 E HA 0.499 4.852 4.350 0.006 0.000 0.265 27 E C -1.097 175.529 176.600 0.044 0.000 1.064 27 E CA -0.532 55.894 56.400 0.042 0.000 0.886 27 E CB 1.097 30.818 29.700 0.035 0.000 1.036 27 E HN 0.610 nan 8.360 nan 0.000 0.413 28 I N 4.003 124.601 120.570 0.047 0.000 2.493 28 I HA 0.118 4.291 4.170 0.006 0.000 0.279 28 I C 0.078 176.229 176.117 0.056 0.000 1.045 28 I CA -0.637 60.700 61.300 0.062 0.000 1.106 28 I CB 1.500 39.542 38.000 0.069 0.000 1.216 28 I HN 0.534 nan 8.210 nan 0.000 0.459 29 T N 2.269 116.861 114.554 0.062 0.000 2.828 29 T HA 0.604 4.958 4.350 0.006 0.000 0.290 29 T C -0.111 174.615 174.700 0.044 0.000 1.019 29 T CA -0.531 61.595 62.100 0.044 0.000 1.031 29 T CB 2.156 71.050 68.868 0.044 0.000 1.001 29 T HN 0.474 nan 8.240 nan 0.000 0.531 30 R N -0.659 119.828 120.500 -0.022 0.000 2.837 30 R HA 0.492 4.836 4.340 0.006 0.000 0.271 30 R C 1.421 177.674 176.300 -0.078 0.000 0.993 30 R CA -1.143 54.880 56.100 -0.129 0.000 0.931 30 R CB 1.085 31.252 30.300 -0.221 0.000 1.206 30 R HN 0.809 nan 8.270 nan 0.000 0.474 31 R N 0.559 120.997 120.500 -0.102 0.000 2.196 31 R HA -0.153 4.191 4.340 0.006 0.000 0.244 31 R C 0.202 176.481 176.300 -0.034 0.000 1.121 31 R CA 2.419 58.498 56.100 -0.035 0.000 0.930 31 R CB -0.655 29.617 30.300 -0.047 0.000 0.890 31 R HN 0.692 nan 8.270 nan 0.000 0.435 32 G N -2.143 106.622 108.800 -0.059 0.000 3.042 32 G HA2 0.579 4.543 3.960 0.006 0.000 0.278 32 G HA3 0.579 4.543 3.960 0.006 0.000 0.278 32 G C -1.047 173.821 174.900 -0.052 0.000 1.371 32 G CA -0.552 44.522 45.100 -0.043 0.000 1.009 32 G HN 0.356 nan 8.290 nan 0.000 0.523 33 R N -1.471 119.006 120.500 -0.038 0.000 3.983 33 R HA -0.133 4.211 4.340 0.006 0.000 0.410 33 R C -0.405 175.875 176.300 -0.033 0.000 0.241 33 R CA 0.574 56.652 56.100 -0.036 0.000 1.310 33 R CB -1.426 28.847 30.300 -0.045 0.000 1.082 33 R HN 0.650 nan 8.270 nan 0.000 0.524 34 E N 3.091 123.272 120.200 -0.031 0.000 2.313 34 E HA 0.439 4.793 4.350 0.006 0.000 0.272 34 E C -1.605 174.982 176.600 -0.022 0.000 1.038 34 E CA -1.371 55.017 56.400 -0.021 0.000 0.863 34 E CB 0.456 30.147 29.700 -0.015 0.000 1.060 34 E HN 0.284 nan 8.360 nan 0.000 0.402 35 P HA 0.511 nan 4.420 nan 0.000 0.280 35 P C -1.343 175.963 177.300 0.010 0.000 1.272 35 P CA -0.676 62.424 63.100 0.000 0.000 0.819 35 P CB 1.157 32.862 31.700 0.009 0.000 1.122 36 A N 0.097 122.929 122.820 0.019 0.000 2.413 36 A HA 0.664 4.988 4.320 0.006 0.000 0.307 36 A C -1.134 176.476 177.584 0.043 0.000 1.087 36 A CA -0.658 51.397 52.037 0.030 0.000 0.750 36 A CB 1.491 20.504 19.000 0.023 0.000 1.296 36 A HN 0.275 nan 8.150 nan 0.000 0.423 37 V N 2.434 122.382 119.914 0.057 0.000 2.487 37 V HA 0.417 4.540 4.120 0.006 0.000 0.298 37 V C -0.409 175.727 176.094 0.070 0.000 1.028 37 V CA -0.265 62.077 62.300 0.071 0.000 0.860 37 V CB 1.451 33.331 31.823 0.095 0.000 0.991 37 V HN 0.727 nan 8.190 nan 0.000 0.427 38 I N 3.823 124.426 120.570 0.056 0.000 2.392 38 I HA 0.843 5.017 4.170 0.006 0.000 0.295 38 I C 0.322 176.476 176.117 0.061 0.000 0.985 38 I CA -0.260 61.063 61.300 0.038 0.000 1.221 38 I CB 1.746 39.759 38.000 0.022 0.000 1.366 38 I HN 0.764 nan 8.210 nan 0.000 0.467 39 A N 3.801 126.656 122.820 0.059 0.000 2.583 39 A HA 0.661 4.985 4.320 0.006 0.000 0.289 39 A C -0.449 177.160 177.584 0.042 0.000 1.151 39 A CA -0.576 51.510 52.037 0.082 0.000 0.695 39 A CB 1.543 20.648 19.000 0.175 0.000 1.290 39 A HN 0.703 nan 8.150 nan 0.000 0.419 40 S N 0.151 115.872 115.700 0.036 0.000 2.564 40 S HA 0.203 4.677 4.470 0.006 0.000 0.278 40 S C 0.934 175.550 174.600 0.026 0.000 1.333 40 S CA 0.429 58.636 58.200 0.011 0.000 1.048 40 S CB 1.049 64.247 63.200 -0.004 0.000 0.900 40 S HN 0.873 nan 8.310 nan 0.000 0.505 41 K N 2.377 122.780 120.400 0.004 0.000 2.009 41 K HA -0.166 4.158 4.320 0.006 0.000 0.210 41 K C 2.321 178.949 176.600 0.047 0.000 1.049 41 K CA 1.470 57.770 56.287 0.022 0.000 0.929 41 K CB -0.943 31.551 32.500 -0.010 0.000 0.714 41 K HN 0.851 nan 8.250 nan 0.000 0.440 42 A N 0.558 123.379 122.820 0.003 0.000 1.927 42 A HA -0.219 4.105 4.320 0.006 0.000 0.220 42 A C 2.208 179.745 177.584 -0.080 0.000 1.185 42 A CA 2.515 54.537 52.037 -0.025 0.000 0.639 42 A CB -1.146 17.834 19.000 -0.033 0.000 0.820 42 A HN 0.492 nan 8.150 nan 0.000 0.451 43 T N -1.420 113.064 114.554 -0.116 0.000 2.732 43 T HA -0.056 4.298 4.350 0.006 0.000 0.261 43 T C 1.618 176.079 174.700 -0.398 0.000 1.040 43 T CA 1.320 63.223 62.100 -0.328 0.000 1.145 43 T CB -0.395 68.305 68.868 -0.281 0.000 0.866 43 T HN 0.456 nan 8.240 nan 0.000 0.427 44 F N 2.397 122.209 119.950 -0.231 0.000 2.091 44 F HA -0.173 4.358 4.527 0.006 0.000 0.299 44 F C 2.445 178.205 175.800 -0.066 0.000 1.103 44 F CA 1.474 59.420 58.000 -0.091 0.000 1.228 44 F CB -0.107 38.879 39.000 -0.023 0.000 0.984 44 F HN 0.051 nan 8.300 nan 0.000 0.477 45 E N 0.400 120.684 120.200 0.140 0.000 2.110 45 E HA -0.184 4.170 4.350 0.006 0.000 0.193 45 E C 2.393 178.965 176.600 -0.046 0.000 0.988 45 E CA 1.070 57.513 56.400 0.071 0.000 0.804 45 E CB -0.742 29.011 29.700 0.089 0.000 0.745 45 E HN 0.523 nan 8.360 nan 0.000 0.458 46 A N 0.798 123.552 122.820 -0.109 0.000 1.902 46 A HA -0.179 4.145 4.320 0.006 0.000 0.217 46 A C 1.952 179.513 177.584 -0.038 0.000 1.181 46 A CA 1.135 53.109 52.037 -0.105 0.000 0.623 46 A CB -0.647 18.254 19.000 -0.165 0.000 0.818 46 A HN 0.170 nan 8.150 nan 0.000 0.443 47 Y N -0.037 120.181 120.300 -0.137 0.000 2.163 47 Y HA -0.107 4.446 4.550 0.005 0.000 0.288 47 Y C 2.326 178.082 175.900 -0.241 0.000 1.136 47 Y CA 1.071 59.058 58.100 -0.189 0.000 1.147 47 Y CB -0.796 37.522 38.460 -0.236 0.000 0.987 47 Y HN 0.332 nan 8.280 nan 0.000 0.509 48 K N 0.814 121.112 120.400 -0.171 0.000 2.103 48 K HA -0.254 4.069 4.320 0.006 0.000 0.207 48 K C 2.237 178.764 176.600 -0.122 0.000 1.048 48 K CA 1.840 58.003 56.287 -0.207 0.000 0.930 48 K CB -0.115 32.249 32.500 -0.226 0.000 0.716 48 K HN 0.229 nan 8.250 nan 0.000 0.444 49 K N -0.116 120.237 120.400 -0.080 0.000 2.103 49 K HA -0.068 4.256 4.320 0.006 0.000 0.204 49 K C 1.945 178.493 176.600 -0.086 0.000 1.052 49 K CA 1.010 57.255 56.287 -0.069 0.000 0.945 49 K CB -0.108 32.374 32.500 -0.028 0.000 0.722 49 K HN 0.187 nan 8.250 nan 0.000 0.443 50 A N 1.225 124.012 122.820 -0.054 0.000 1.902 50 A HA -0.112 4.212 4.320 0.006 0.000 0.217 50 A C 2.341 179.862 177.584 -0.105 0.000 1.181 50 A CA 1.859 53.864 52.037 -0.053 0.000 0.623 50 A CB -0.844 18.152 19.000 -0.006 0.000 0.818 50 A HN 0.476 nan 8.150 nan 0.000 0.443 51 A N -0.642 122.104 122.820 -0.123 0.000 1.902 51 A HA -0.058 4.266 4.320 0.006 0.000 0.217 51 A C 2.155 179.600 177.584 -0.232 0.000 1.181 51 A CA 1.797 53.740 52.037 -0.156 0.000 0.623 51 A CB -0.605 18.305 19.000 -0.150 0.000 0.818 51 A HN 0.634 nan 8.150 nan 0.000 0.443 52 L N -0.140 120.909 121.223 -0.290 0.000 2.056 52 L HA -0.116 4.228 4.340 0.006 0.000 0.207 52 L C 1.658 178.085 176.870 -0.738 0.000 1.078 52 L CA 2.253 56.772 54.840 -0.535 0.000 0.749 52 L CB -0.579 41.199 42.059 -0.469 0.000 0.901 52 L HN 0.310 nan 8.230 nan 0.000 0.433 53 D N -0.258 119.905 120.400 -0.396 0.000 2.182 53 D HA -0.169 4.475 4.640 0.006 0.000 0.201 53 D C 2.107 178.305 176.300 -0.171 0.000 0.986 53 D CA 1.455 55.322 54.000 -0.221 0.000 0.847 53 D CB 0.010 40.770 40.800 -0.067 0.000 0.942 53 D HN 0.510 nan 8.370 nan 0.000 0.467 54 A N 0.531 123.243 122.820 -0.181 0.000 1.930 54 A HA -0.121 4.203 4.320 0.006 0.000 0.215 54 A C 2.104 179.599 177.584 -0.147 0.000 1.176 54 A CA 1.249 53.214 52.037 -0.121 0.000 0.632 54 A CB -0.414 18.526 19.000 -0.101 0.000 0.819 54 A HN 0.185 nan 8.150 nan 0.000 0.445 55 E N -0.929 119.130 120.200 -0.236 0.000 2.085 55 E HA -0.201 4.153 4.350 0.006 0.000 0.194 55 E C 1.562 178.072 176.600 -0.150 0.000 0.994 55 E CA 1.469 57.743 56.400 -0.210 0.000 0.801 55 E CB -0.201 29.332 29.700 -0.279 0.000 0.743 55 E HN 0.559 nan 8.360 nan 0.000 0.453 56 F N 0.536 120.315 119.950 -0.284 0.000 2.146 56 F HA -0.013 4.516 4.527 0.003 0.000 0.298 56 F C 2.392 177.767 175.800 -0.709 0.000 1.096 56 F CA 0.841 58.475 58.000 -0.611 0.000 1.275 56 F CB -1.341 37.312 39.000 -0.579 0.000 1.008 56 F HN 0.091 nan 8.300 nan 0.000 0.480 57 A N 0.270 123.021 122.820 -0.115 0.000 1.883 57 A HA -0.213 4.111 4.320 0.006 0.000 0.217 57 A C 2.427 180.018 177.584 0.011 0.000 1.186 57 A CA 2.496 54.541 52.037 0.014 0.000 0.624 57 A CB -1.211 17.817 19.000 0.047 0.000 0.822 57 A HN 0.419 nan 8.150 nan 0.000 0.444 58 S N -0.630 115.051 115.700 -0.031 0.000 2.406 58 S HA -0.077 4.397 4.470 0.006 0.000 0.228 58 S C 1.849 176.447 174.600 -0.002 0.000 1.020 58 S CA 1.229 59.425 58.200 -0.006 0.000 0.965 58 S CB -0.557 62.632 63.200 -0.020 0.000 0.798 58 S HN 0.408 nan 8.310 nan 0.000 0.488 59 L N 0.682 121.869 121.223 -0.059 0.000 2.017 59 L HA 0.110 4.454 4.340 0.006 0.000 0.208 59 L C 2.050 178.964 176.870 0.073 0.000 1.073 59 L CA 1.718 56.534 54.840 -0.039 0.000 0.745 59 L CB -1.006 40.987 42.059 -0.111 0.000 0.894 59 L HN 0.215 nan 8.230 nan 0.000 0.432 60 F N 0.291 120.274 119.950 0.055 0.000 2.134 60 F HA -0.175 4.355 4.527 0.006 0.000 0.299 60 F C 2.381 178.195 175.800 0.023 0.000 1.097 60 F CA 1.137 59.156 58.000 0.030 0.000 1.264 60 F CB -1.406 37.614 39.000 0.033 0.000 1.001 60 F HN 0.187 nan 8.300 nan 0.000 0.479 61 D N -0.328 120.199 120.400 0.211 0.000 2.116 61 D HA -0.158 4.486 4.640 0.006 0.000 0.193 61 D C 2.258 178.610 176.300 0.088 0.000 0.998 61 D CA 2.039 56.110 54.000 0.119 0.000 0.836 61 D CB -0.857 39.991 40.800 0.080 0.000 0.951 61 D HN 0.195 nan 8.370 nan 0.000 0.449 62 T N 0.326 114.928 114.554 0.080 0.000 2.788 62 T HA -0.041 4.313 4.350 0.006 0.000 0.268 62 T C 1.489 176.225 174.700 0.061 0.000 1.044 62 T CA 0.702 62.836 62.100 0.057 0.000 1.139 62 T CB 0.024 68.918 68.868 0.044 0.000 0.867 62 T HN 0.137 nan 8.240 nan 0.000 0.454 63 L N 0.840 122.115 121.223 0.087 0.000 3.154 63 L HA 0.343 4.687 4.340 0.006 0.000 0.266 63 L C 1.183 178.092 176.870 0.066 0.000 1.300 63 L CA -0.202 54.681 54.840 0.073 0.000 1.028 63 L CB 0.378 42.487 42.059 0.084 0.000 1.412 63 L HN 0.001 nan 8.230 nan 0.000 0.564 64 D N 0.052 120.489 120.400 0.061 0.000 2.144 64 D HA -0.184 4.460 4.640 0.006 0.000 0.199 64 D C 2.211 178.517 176.300 0.010 0.000 0.984 64 D CA 1.519 55.541 54.000 0.037 0.000 0.834 64 D CB 0.459 41.282 40.800 0.040 0.000 0.955 64 D HN 0.147 nan 8.370 nan 0.000 0.465 65 S N -1.507 114.201 115.700 0.013 0.000 2.356 65 S HA -0.127 4.347 4.470 0.006 0.000 0.223 65 S C 1.930 176.528 174.600 -0.002 0.000 1.032 65 S CA 1.817 60.019 58.200 0.004 0.000 1.005 65 S CB -0.469 62.736 63.200 0.007 0.000 0.867 65 S HN 0.356 nan 8.310 nan 0.000 0.449 66 T N 2.461 117.017 114.554 0.004 0.000 2.857 66 T HA -0.005 4.349 4.350 0.006 0.000 0.266 66 T C 1.706 176.399 174.700 -0.012 0.000 1.048 66 T CA 0.978 63.078 62.100 -0.001 0.000 1.139 66 T CB -0.429 68.444 68.868 0.008 0.000 0.874 66 T HN 0.336 nan 8.240 nan 0.000 0.455 67 N N 1.367 120.056 118.700 -0.017 0.000 2.149 67 N HA -0.059 4.685 4.740 0.006 0.000 0.188 67 N C 1.806 177.278 175.510 -0.063 0.000 1.019 67 N CA 1.091 54.110 53.050 -0.053 0.000 0.857 67 N CB -0.138 38.295 38.487 -0.090 0.000 0.997 67 N HN 0.449 nan 8.380 nan 0.000 0.426 68 K N 0.746 121.118 120.400 -0.047 0.000 2.097 68 K HA -0.076 4.248 4.320 0.006 0.000 0.205 68 K C 1.921 178.501 176.600 -0.033 0.000 1.050 68 K CA 0.757 57.018 56.287 -0.043 0.000 0.938 68 K CB -0.018 32.464 32.500 -0.031 0.000 0.718 68 K HN 0.285 nan 8.250 nan 0.000 0.442 69 E N 1.120 121.306 120.200 -0.024 0.000 2.047 69 E HA -0.152 4.202 4.350 0.006 0.000 0.191 69 E C 1.926 178.513 176.600 -0.021 0.000 0.987 69 E CA 0.796 57.185 56.400 -0.018 0.000 0.799 69 E CB 0.064 29.756 29.700 -0.012 0.000 0.752 69 E HN 0.197 nan 8.360 nan 0.000 0.449 70 L N 0.510 121.718 121.223 -0.024 0.000 2.191 70 L HA -0.154 4.190 4.340 0.006 0.000 0.212 70 L C 2.407 179.259 176.870 -0.030 0.000 1.103 70 L CA 0.308 55.133 54.840 -0.025 0.000 0.769 70 L CB -0.210 41.834 42.059 -0.025 0.000 0.908 70 L HN 0.114 nan 8.230 nan 0.000 0.438 71 V N -0.119 119.772 119.914 -0.038 0.000 2.380 71 V HA -0.294 3.830 4.120 0.006 0.000 0.251 71 V C 1.524 177.600 176.094 -0.030 0.000 1.063 71 V CA 1.708 63.984 62.300 -0.040 0.000 1.055 71 V CB -0.631 31.164 31.823 -0.047 0.000 0.657 71 V HN 0.567 nan 8.190 nan 0.000 0.455 72 N N 0.459 119.144 118.700 -0.025 0.000 2.362 72 N HA 0.087 4.831 4.740 0.006 0.000 0.211 72 N C 0.431 175.932 175.510 -0.016 0.000 1.170 72 N CA 0.216 53.255 53.050 -0.019 0.000 0.828 72 N CB 0.189 38.666 38.487 -0.017 0.000 1.034 72 N HN 0.465 nan 8.380 nan 0.000 0.475 73 R N 0.000 120.490 120.500 -0.017 0.000 2.786 73 R HA 0.000 4.344 4.340 0.006 0.000 0.208 73 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 73 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 73 R HN 0.000 nan 8.270 nan 0.000 0.535