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 2q3g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDSFKVVLEG PAPWGFRLQG GKDFNVPLSI SRLTPGGKAA QAGVAVGDWV DATA SEQUENCE LSIDGENAGS LTHIEAQNKI RACGERLSLG LSRAITSL 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 0.000 176.359 176.300 0.099 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.694 32.600 0.157 0.000 1.302 2 D N 1.878 122.354 120.400 0.126 0.000 2.303 2 D HA 0.569 5.207 4.640 -0.003 0.000 0.236 2 D C -0.777 175.665 176.300 0.236 0.000 1.068 2 D CA -0.007 54.074 54.000 0.134 0.000 0.830 2 D CB 1.516 42.369 40.800 0.088 0.000 1.109 2 D HN 0.637 nan 8.370 nan 0.000 0.496 3 S N 1.716 117.532 115.700 0.194 0.000 2.541 3 S HA 0.850 5.319 4.470 -0.003 0.000 0.283 3 S C -0.290 174.478 174.600 0.280 0.000 1.196 3 S CA -0.743 57.569 58.200 0.187 0.000 1.062 3 S CB 0.675 63.919 63.200 0.074 0.000 1.009 3 S HN 0.433 nan 8.310 nan 0.000 0.502 4 F N -1.252 118.696 119.950 -0.003 0.000 2.773 4 F HA 0.756 5.281 4.527 -0.003 0.000 0.314 4 F C -1.217 174.567 175.800 -0.026 0.000 1.160 4 F CA -1.253 56.738 58.000 -0.015 0.000 0.920 4 F CB 1.436 40.427 39.000 -0.016 0.000 1.323 4 F HN 0.718 nan 8.300 nan 0.000 0.457 5 K N 2.035 122.425 120.400 -0.017 0.000 2.371 5 K HA 0.776 5.094 4.320 -0.003 0.000 0.251 5 K C -1.727 174.866 176.600 -0.011 0.000 0.934 5 K CA -0.852 55.361 56.287 -0.123 0.000 0.798 5 K CB 2.509 34.975 32.500 -0.057 0.000 1.204 5 K HN 0.953 nan 8.250 nan 0.000 0.427 6 V N -0.058 119.800 119.914 -0.093 0.000 3.001 6 V HA 0.736 4.855 4.120 -0.003 0.000 0.314 6 V C -1.142 174.903 176.094 -0.082 0.000 1.099 6 V CA -0.799 61.483 62.300 -0.031 0.000 0.989 6 V CB 1.897 33.720 31.823 0.001 0.000 1.040 6 V HN 0.438 nan 8.190 nan 0.000 0.434 7 V N 4.172 124.056 119.914 -0.051 0.000 2.483 7 V HA 0.507 4.625 4.120 -0.003 0.000 0.297 7 V C -0.230 175.836 176.094 -0.046 0.000 1.027 7 V CA -0.417 61.840 62.300 -0.072 0.000 0.855 7 V CB 1.458 33.257 31.823 -0.040 0.000 0.995 7 V HN 0.832 nan 8.190 nan 0.000 0.424 8 L N 4.016 125.176 121.223 -0.106 0.000 2.325 8 L HA 0.605 4.943 4.340 -0.003 0.000 0.279 8 L C 0.109 177.069 176.870 0.150 0.000 1.054 8 L CA -0.538 54.309 54.840 0.013 0.000 0.804 8 L CB 1.523 43.556 42.059 -0.045 0.000 1.200 8 L HN 0.603 nan 8.230 nan 0.000 0.436 9 E N 1.430 121.806 120.200 0.293 0.000 2.134 9 E HA 0.352 4.700 4.350 -0.003 0.000 0.278 9 E C 0.117 176.950 176.600 0.389 0.000 0.959 9 E CA -0.471 56.102 56.400 0.287 0.000 0.783 9 E CB 1.836 31.630 29.700 0.155 0.000 1.095 9 E HN 0.766 nan 8.360 nan 0.000 0.399 10 G N 3.650 112.681 108.800 0.384 0.000 2.653 10 G HA2 0.238 4.197 3.960 -0.003 0.000 0.265 10 G HA3 0.238 4.197 3.960 -0.003 0.000 0.265 10 G C -1.974 172.908 174.900 -0.030 0.000 1.237 10 G CA -0.736 44.414 45.100 0.083 0.000 0.946 10 G HN 0.358 nan 8.290 nan 0.000 0.522 11 P HA 0.399 nan 4.420 nan 0.000 0.276 11 P C 0.086 176.983 177.300 -0.671 0.000 1.252 11 P CA -0.218 62.703 63.100 -0.299 0.000 0.802 11 P CB 0.781 32.367 31.700 -0.190 0.000 1.035 12 A N 2.698 124.923 122.820 -0.992 0.000 2.536 12 A HA 0.228 4.546 4.320 -0.003 0.000 0.234 12 A C -1.703 175.551 177.584 -0.549 0.000 1.076 12 A CA -0.514 50.850 52.037 -1.121 0.000 0.769 12 A CB -1.964 16.503 19.000 -0.888 0.000 1.020 12 A HN 0.465 nan 8.150 nan 0.000 0.508 13 P HA 0.080 nan 4.420 nan 0.000 0.268 13 P C -0.271 176.784 177.300 -0.407 0.000 1.205 13 P CA 0.139 63.005 63.100 -0.389 0.000 0.771 13 P CB 0.267 31.857 31.700 -0.184 0.000 0.858 14 W N 1.459 122.756 121.300 -0.004 0.000 2.737 14 W HA 0.247 4.906 4.660 -0.002 0.000 0.262 14 W C 1.326 177.945 176.519 0.166 0.000 1.282 14 W CA 0.281 57.690 57.345 0.108 0.000 1.386 14 W CB -0.135 29.459 29.460 0.224 0.000 1.099 14 W HN 0.618 nan 8.180 nan 0.000 0.621 15 G N 0.961 109.900 108.800 0.232 0.000 2.204 15 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.244 15 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.244 15 G C -0.526 174.553 174.900 0.299 0.000 1.062 15 G CA -0.041 45.176 45.100 0.195 0.000 0.798 15 G HN 0.434 nan 8.290 nan 0.000 0.496 16 F N -2.169 117.845 119.950 0.106 0.000 2.686 16 F HA 0.899 5.424 4.527 -0.003 0.000 0.311 16 F C -0.594 175.240 175.800 0.056 0.000 1.128 16 F CA -1.924 56.116 58.000 0.066 0.000 0.946 16 F CB 1.259 40.293 39.000 0.055 0.000 1.336 16 F HN 0.204 nan 8.300 nan 0.000 0.457 17 R N 1.786 122.396 120.500 0.184 0.000 2.807 17 R HA 0.789 5.127 4.340 -0.003 0.000 0.276 17 R C -1.856 174.573 176.300 0.215 0.000 0.979 17 R CA -0.806 55.343 56.100 0.082 0.000 0.928 17 R CB 2.023 32.356 30.300 0.055 0.000 1.191 17 R HN 0.904 nan 8.270 nan 0.000 0.471 18 L N 2.851 124.167 121.223 0.156 0.000 2.334 18 L HA 0.489 4.827 4.340 -0.003 0.000 0.270 18 L C -0.322 176.674 176.870 0.210 0.000 1.018 18 L CA -0.725 54.216 54.840 0.169 0.000 0.811 18 L CB 1.895 43.989 42.059 0.059 0.000 1.271 18 L HN 0.697 nan 8.230 nan 0.000 0.443 19 Q N 0.886 120.777 119.800 0.152 0.000 2.484 19 Q HA 0.799 5.137 4.340 -0.003 0.000 0.285 19 Q C -0.158 175.900 176.000 0.097 0.000 1.097 19 Q CA -0.482 55.360 55.803 0.064 0.000 0.802 19 Q CB 2.488 31.196 28.738 -0.050 0.000 1.444 19 Q HN 0.776 nan 8.270 nan 0.000 0.429 20 G N -0.682 108.074 108.800 -0.073 0.000 2.681 20 G HA2 0.303 4.261 3.960 -0.003 0.000 0.220 20 G HA3 0.303 4.261 3.960 -0.003 0.000 0.220 20 G C 0.099 175.176 174.900 0.294 0.000 1.353 20 G CA -0.170 44.975 45.100 0.075 0.000 0.872 20 G HN 1.969 nan 8.290 nan 0.000 0.557 21 G N -1.826 107.174 108.800 0.333 0.000 2.351 21 G HA2 0.566 4.524 3.960 -0.003 0.000 0.353 21 G HA3 0.566 4.524 3.960 -0.003 0.000 0.353 21 G C 0.544 175.611 174.900 0.278 0.000 1.358 21 G CA 0.453 45.748 45.100 0.325 0.000 0.995 21 G HN 1.894 nan 8.290 nan 0.000 0.611 22 K N -1.027 119.479 120.400 0.177 0.000 2.362 22 K HA -0.035 4.284 4.320 -0.003 0.000 0.200 22 K C 1.208 177.846 176.600 0.063 0.000 1.046 22 K CA 2.017 58.364 56.287 0.101 0.000 0.952 22 K CB -0.018 32.516 32.500 0.057 0.000 0.753 22 K HN 0.447 nan 8.250 nan 0.000 0.466 23 D N -0.084 120.352 120.400 0.059 0.000 2.340 23 D HA 0.005 4.643 4.640 -0.003 0.000 0.220 23 D C -0.046 175.992 176.300 -0.437 0.000 1.039 23 D CA 0.001 53.908 54.000 -0.155 0.000 0.866 23 D CB -0.144 40.538 40.800 -0.195 0.000 0.913 23 D HN 0.151 nan 8.370 nan 0.000 0.523 24 F N 0.166 120.142 119.950 0.044 0.000 2.631 24 F HA 0.368 4.893 4.527 -0.002 0.000 0.350 24 F C 1.349 177.173 175.800 0.041 0.000 1.080 24 F CA -1.235 56.787 58.000 0.036 0.000 1.026 24 F CB 0.902 39.926 39.000 0.039 0.000 1.347 24 F HN -0.357 nan 8.300 nan 0.000 0.501 25 N N 0.185 119.036 118.700 0.251 0.000 2.322 25 N HA 0.119 4.857 4.740 -0.003 0.000 0.194 25 N C -0.879 174.726 175.510 0.157 0.000 1.126 25 N CA 0.408 53.548 53.050 0.150 0.000 0.845 25 N CB 0.577 39.130 38.487 0.111 0.000 0.976 25 N HN 0.287 nan 8.380 nan 0.000 0.475 26 V N -1.944 118.096 119.914 0.209 0.000 2.789 26 V HA 0.647 4.765 4.120 -0.003 0.000 0.311 26 V C -2.686 173.564 176.094 0.261 0.000 1.073 26 V CA -2.367 60.069 62.300 0.227 0.000 0.921 26 V CB 2.689 34.650 31.823 0.231 0.000 1.009 26 V HN -0.199 nan 8.190 nan 0.000 0.426 27 P HA 0.129 nan 4.420 nan 0.000 0.269 27 P C -0.252 177.283 177.300 0.393 0.000 1.217 27 P CA -0.259 62.987 63.100 0.244 0.000 0.783 27 P CB 0.778 32.459 31.700 -0.032 0.000 0.898 28 L N 1.843 123.238 121.223 0.286 0.000 2.499 28 L HA 0.188 4.527 4.340 -0.003 0.000 0.273 28 L C 0.394 177.437 176.870 0.288 0.000 1.195 28 L CA 1.405 56.391 54.840 0.243 0.000 0.882 28 L CB -0.397 41.756 42.059 0.158 0.000 1.133 28 L HN 0.681 nan 8.230 nan 0.000 0.483 29 S N 4.821 120.614 115.700 0.155 0.000 2.596 29 S HA 0.595 5.063 4.470 -0.003 0.000 0.270 29 S C -0.746 173.849 174.600 -0.009 0.000 1.155 29 S CA -1.118 57.093 58.200 0.018 0.000 0.827 29 S CB 0.935 63.996 63.200 -0.232 0.000 1.130 29 S HN 0.367 nan 8.310 nan 0.000 0.467 30 I N 3.494 124.024 120.570 -0.067 0.000 2.436 30 I HA 0.183 4.351 4.170 -0.003 0.000 0.289 30 I C 1.650 177.754 176.117 -0.021 0.000 1.083 30 I CA 0.061 61.350 61.300 -0.017 0.000 1.372 30 I CB 0.450 38.406 38.000 -0.073 0.000 1.408 30 I HN 0.995 nan 8.210 nan 0.000 0.516 31 S N 7.163 122.884 115.700 0.036 0.000 2.456 31 S HA 0.236 4.704 4.470 -0.003 0.000 0.224 31 S C 0.806 175.418 174.600 0.020 0.000 1.035 31 S CA -0.112 58.093 58.200 0.008 0.000 0.940 31 S CB 0.530 63.739 63.200 0.014 0.000 0.799 31 S HN 0.675 nan 8.310 nan 0.000 0.508 32 R N -0.278 120.260 120.500 0.062 0.000 2.707 32 R HA 0.672 5.010 4.340 -0.003 0.000 0.272 32 R C -1.889 174.475 176.300 0.106 0.000 1.011 32 R CA -0.629 55.507 56.100 0.060 0.000 0.893 32 R CB 1.693 32.022 30.300 0.047 0.000 1.233 32 R HN 0.149 nan 8.270 nan 0.000 0.464 33 L N 0.952 122.225 121.223 0.084 0.000 2.410 33 L HA 0.414 4.752 4.340 -0.003 0.000 0.270 33 L C -0.379 176.539 176.870 0.081 0.000 0.983 33 L CA -0.832 54.072 54.840 0.108 0.000 0.822 33 L CB 2.683 44.790 42.059 0.079 0.000 1.285 33 L HN 0.596 nan 8.230 nan 0.000 0.409 34 T N 3.461 118.071 114.554 0.093 0.000 2.799 34 T HA 0.197 4.545 4.350 -0.003 0.000 0.296 34 T C -2.379 172.354 174.700 0.056 0.000 0.947 34 T CA -0.859 61.279 62.100 0.063 0.000 1.141 34 T CB 0.496 69.400 68.868 0.061 0.000 0.891 34 T HN 0.245 nan 8.240 nan 0.000 0.533 35 P HA 0.204 nan 4.420 nan 0.000 0.264 35 P C 1.104 178.424 177.300 0.032 0.000 1.193 35 P CA 0.644 63.763 63.100 0.031 0.000 0.763 35 P CB 0.271 31.983 31.700 0.021 0.000 0.810 36 G N 2.062 110.883 108.800 0.035 0.000 2.184 36 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.264 36 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.264 36 G C 0.693 175.621 174.900 0.046 0.000 0.975 36 G CA 0.024 45.145 45.100 0.034 0.000 0.642 36 G HN 0.891 nan 8.290 nan 0.000 0.536 37 G N -0.774 108.063 108.800 0.062 0.000 2.621 37 G HA2 0.493 4.452 3.960 -0.003 0.000 0.271 37 G HA3 0.493 4.452 3.960 -0.003 0.000 0.271 37 G C 0.950 175.919 174.900 0.115 0.000 1.236 37 G CA 0.422 45.572 45.100 0.085 0.000 0.958 37 G HN 0.346 nan 8.290 nan 0.000 0.512 38 K N -0.122 120.376 120.400 0.162 0.000 2.057 38 K HA -0.054 4.264 4.320 -0.003 0.000 0.206 38 K C 2.850 179.561 176.600 0.184 0.000 1.050 38 K CA 1.280 57.683 56.287 0.195 0.000 0.935 38 K CB -0.169 32.512 32.500 0.302 0.000 0.715 38 K HN 0.408 nan 8.250 nan 0.000 0.439 39 A N 1.612 124.565 122.820 0.221 0.000 1.902 39 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 39 A C 2.394 180.025 177.584 0.080 0.000 1.181 39 A CA 1.849 53.962 52.037 0.127 0.000 0.623 39 A CB -0.733 18.349 19.000 0.137 0.000 0.818 39 A HN 0.328 nan 8.150 nan 0.000 0.443 40 A N -1.140 121.736 122.820 0.093 0.000 1.902 40 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 40 A C 2.090 179.706 177.584 0.052 0.000 1.181 40 A CA 1.659 53.733 52.037 0.062 0.000 0.623 40 A CB -0.492 18.544 19.000 0.060 0.000 0.818 40 A HN 0.492 nan 8.150 nan 0.000 0.443 41 Q N -0.617 119.220 119.800 0.062 0.000 2.226 41 Q HA -0.071 4.267 4.340 -0.003 0.000 0.204 41 Q C 2.166 178.194 176.000 0.048 0.000 0.975 41 Q CA 1.397 57.230 55.803 0.051 0.000 0.866 41 Q CB -0.581 28.191 28.738 0.057 0.000 0.915 41 Q HN 0.678 nan 8.270 nan 0.000 0.440 42 A N -0.400 122.455 122.820 0.059 0.000 2.206 42 A HA 0.275 4.594 4.320 -0.003 0.000 0.211 42 A C 1.464 179.085 177.584 0.061 0.000 1.158 42 A CA 1.108 53.179 52.037 0.058 0.000 0.761 42 A CB -0.123 18.911 19.000 0.057 0.000 0.801 42 A HN 0.423 nan 8.150 nan 0.000 0.473 43 G N -1.589 107.240 108.800 0.048 0.000 2.144 43 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.218 43 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.218 43 G C 0.152 175.098 174.900 0.076 0.000 0.988 43 G CA -0.019 45.098 45.100 0.029 0.000 0.659 43 G HN 0.723 nan 8.290 nan 0.000 0.522 44 V N 0.508 120.480 119.914 0.096 0.000 2.963 44 V HA 0.596 4.714 4.120 -0.003 0.000 0.306 44 V C 0.918 177.042 176.094 0.049 0.000 1.077 44 V CA 0.592 62.950 62.300 0.097 0.000 1.124 44 V CB 1.462 33.267 31.823 -0.030 0.000 0.987 44 V HN 1.408 nan 8.190 nan 0.000 0.487 45 A N 3.344 126.191 122.820 0.044 0.000 2.401 45 A HA 0.740 5.059 4.320 -0.003 0.000 0.310 45 A C -0.649 176.918 177.584 -0.028 0.000 1.075 45 A CA -0.645 51.395 52.037 0.005 0.000 0.746 45 A CB 1.515 20.514 19.000 -0.002 0.000 1.277 45 A HN 0.603 nan 8.150 nan 0.000 0.425 46 V N 1.518 121.412 119.914 -0.032 0.000 2.694 46 V HA 0.373 4.491 4.120 -0.003 0.000 0.306 46 V C 1.640 177.669 176.094 -0.109 0.000 1.054 46 V CA 2.155 64.421 62.300 -0.056 0.000 1.161 46 V CB 0.425 32.226 31.823 -0.038 0.000 0.916 46 V HN 2.150 nan 8.190 nan 0.000 0.490 47 G N 3.593 112.289 108.800 -0.173 0.000 2.217 47 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.246 47 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.246 47 G C -0.043 174.596 174.900 -0.435 0.000 0.990 47 G CA 0.038 44.950 45.100 -0.313 0.000 0.627 47 G HN 0.693 nan 8.290 nan 0.000 0.522 48 D N 0.534 120.784 120.400 -0.249 0.000 2.458 48 D HA 0.307 4.945 4.640 -0.003 0.000 0.243 48 D C 0.684 176.848 176.300 -0.226 0.000 1.146 48 D CA 0.076 53.964 54.000 -0.187 0.000 0.877 48 D CB 0.248 41.021 40.800 -0.044 0.000 1.176 48 D HN 0.391 nan 8.370 nan 0.000 0.461 49 W N 1.270 122.556 121.300 -0.023 0.000 2.190 49 W HA 0.283 4.942 4.660 -0.001 0.000 0.330 49 W C 0.101 176.567 176.519 -0.088 0.000 1.299 49 W CA -0.836 56.487 57.345 -0.038 0.000 1.215 49 W CB 0.574 30.021 29.460 -0.023 0.000 1.147 49 W HN -0.006 nan 8.180 nan 0.000 0.563 50 V N 5.787 125.801 119.914 0.166 0.000 2.348 50 V HA 0.052 4.170 4.120 -0.003 0.000 0.270 50 V C 0.835 176.951 176.094 0.036 0.000 1.037 50 V CA -0.242 62.072 62.300 0.024 0.000 0.872 50 V CB 0.573 32.394 31.823 -0.004 0.000 1.002 50 V HN 0.670 nan 8.190 nan 0.000 0.464 51 L N 3.370 124.581 121.223 -0.020 0.000 2.249 51 L HA 0.179 4.517 4.340 -0.003 0.000 0.207 51 L C 0.918 177.762 176.870 -0.044 0.000 1.090 51 L CA 0.691 55.513 54.840 -0.030 0.000 0.802 51 L CB 0.197 42.227 42.059 -0.049 0.000 0.947 51 L HN 0.810 nan 8.230 nan 0.000 0.453 52 S N -0.765 114.895 115.700 -0.067 0.000 2.547 52 S HA 0.653 5.122 4.470 -0.003 0.000 0.270 52 S C -0.972 173.578 174.600 -0.082 0.000 1.150 52 S CA -0.770 57.392 58.200 -0.065 0.000 0.850 52 S CB 2.135 65.295 63.200 -0.066 0.000 1.118 52 S HN 0.042 nan 8.310 nan 0.000 0.461 53 I N 1.552 122.083 120.570 -0.066 0.000 2.468 53 I HA 0.373 4.542 4.170 -0.003 0.000 0.285 53 I C -0.949 175.129 176.117 -0.065 0.000 1.039 53 I CA -0.464 60.792 61.300 -0.074 0.000 1.074 53 I CB 1.694 39.665 38.000 -0.048 0.000 1.228 53 I HN 0.743 nan 8.210 nan 0.000 0.436 54 D N 5.379 125.730 120.400 -0.081 0.000 2.701 54 D HA -0.204 4.434 4.640 -0.003 0.000 0.235 54 D C 1.212 177.486 176.300 -0.045 0.000 1.155 54 D CA 1.921 55.884 54.000 -0.062 0.000 0.649 54 D CB -0.721 40.050 40.800 -0.049 0.000 1.050 54 D HN 1.157 nan 8.370 nan 0.000 0.425 55 G N -0.500 108.271 108.800 -0.048 0.000 2.225 55 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.254 55 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.254 55 G C 0.200 175.081 174.900 -0.031 0.000 0.988 55 G CA 0.548 45.626 45.100 -0.037 0.000 0.625 55 G HN 0.580 nan 8.290 nan 0.000 0.527 56 E N 1.259 121.441 120.200 -0.030 0.000 2.289 56 E HA 0.437 4.785 4.350 -0.003 0.000 0.278 56 E C 0.485 177.070 176.600 -0.025 0.000 1.032 56 E CA -0.738 55.649 56.400 -0.022 0.000 0.854 56 E CB 0.326 30.016 29.700 -0.016 0.000 1.046 56 E HN 0.224 nan 8.360 nan 0.000 0.409 57 N N 3.534 122.222 118.700 -0.021 0.000 2.440 57 N HA -0.040 4.698 4.740 -0.003 0.000 0.265 57 N C 0.073 175.575 175.510 -0.014 0.000 1.239 57 N CA 0.543 53.581 53.050 -0.021 0.000 0.909 57 N CB 1.102 39.577 38.487 -0.019 0.000 1.066 57 N HN 0.612 nan 8.380 nan 0.000 0.474 58 A N 3.317 126.129 122.820 -0.013 0.000 2.119 58 A HA 0.046 4.364 4.320 -0.003 0.000 0.217 58 A C 1.864 179.456 177.584 0.013 0.000 1.153 58 A CA 1.154 53.192 52.037 0.002 0.000 0.692 58 A CB -0.387 18.616 19.000 0.005 0.000 0.799 58 A HN 0.726 nan 8.150 nan 0.000 0.458 59 G N 0.073 108.873 108.800 -0.000 0.000 2.509 59 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.218 59 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.218 59 G C 1.478 176.383 174.900 0.008 0.000 1.124 59 G CA 1.282 46.382 45.100 -0.001 0.000 0.776 59 G HN 0.825 nan 8.290 nan 0.000 0.547 60 S N -0.581 115.124 115.700 0.008 0.000 2.577 60 S HA 0.449 4.918 4.470 -0.003 0.000 0.219 60 S C 0.449 175.062 174.600 0.021 0.000 0.962 60 S CA -0.555 57.651 58.200 0.010 0.000 0.921 60 S CB -0.027 63.175 63.200 0.003 0.000 0.789 60 S HN 0.122 nan 8.310 nan 0.000 0.497 61 L N 2.774 124.016 121.223 0.032 0.000 2.317 61 L HA 0.480 4.818 4.340 -0.003 0.000 0.281 61 L C 0.806 177.721 176.870 0.075 0.000 1.024 61 L CA -0.830 54.036 54.840 0.043 0.000 0.810 61 L CB 1.707 43.786 42.059 0.034 0.000 1.240 61 L HN 0.213 nan 8.230 nan 0.000 0.427 62 T N -3.053 111.551 114.554 0.084 0.000 2.748 62 T HA -0.033 4.315 4.350 -0.003 0.000 0.304 62 T C 1.143 175.955 174.700 0.186 0.000 1.041 62 T CA 0.074 62.259 62.100 0.141 0.000 1.033 62 T CB 0.698 69.638 68.868 0.119 0.000 0.995 62 T HN 0.692 nan 8.240 nan 0.000 0.536 63 H N 0.640 119.834 119.070 0.207 0.000 2.289 63 H HA -0.061 4.493 4.556 -0.003 0.000 0.296 63 H C 1.863 177.262 175.328 0.118 0.000 1.091 63 H CA 2.355 58.511 56.048 0.180 0.000 1.274 63 H CB -0.360 29.558 29.762 0.261 0.000 1.364 63 H HN 0.619 nan 8.280 nan 0.000 0.490 64 I N 0.175 120.866 120.570 0.203 0.000 2.315 64 I HA -0.190 3.978 4.170 -0.003 0.000 0.248 64 I C 2.221 178.359 176.117 0.036 0.000 1.117 64 I CA 1.381 62.742 61.300 0.102 0.000 1.404 64 I CB -0.280 37.803 38.000 0.139 0.000 1.071 64 I HN 0.426 nan 8.210 nan 0.000 0.419 65 E N 0.968 121.197 120.200 0.048 0.000 2.118 65 E HA -0.230 4.119 4.350 -0.003 0.000 0.195 65 E C 2.326 178.929 176.600 0.004 0.000 0.992 65 E CA 1.321 57.737 56.400 0.027 0.000 0.804 65 E CB -0.166 29.555 29.700 0.034 0.000 0.741 65 E HN 0.526 nan 8.360 nan 0.000 0.458 66 A N 1.143 123.954 122.820 -0.015 0.000 1.898 66 A HA -0.247 4.071 4.320 -0.003 0.000 0.216 66 A C 2.052 179.606 177.584 -0.050 0.000 1.181 66 A CA 1.328 53.345 52.037 -0.034 0.000 0.620 66 A CB -0.408 18.562 19.000 -0.050 0.000 0.819 66 A HN 0.172 nan 8.150 nan 0.000 0.442 67 Q N -0.261 119.478 119.800 -0.103 0.000 2.096 67 Q HA -0.189 4.149 4.340 -0.003 0.000 0.204 67 Q C 1.815 177.803 176.000 -0.020 0.000 0.982 67 Q CA 1.493 57.248 55.803 -0.080 0.000 0.850 67 Q CB -0.279 28.400 28.738 -0.097 0.000 0.901 67 Q HN 0.619 nan 8.270 nan 0.000 0.422 68 N N 0.798 119.495 118.700 -0.005 0.000 2.166 68 N HA -0.149 4.590 4.740 -0.003 0.000 0.186 68 N C 1.566 177.088 175.510 0.019 0.000 1.019 68 N CA 1.073 54.131 53.050 0.013 0.000 0.856 68 N CB -0.165 38.331 38.487 0.017 0.000 0.993 68 N HN 0.057 nan 8.380 nan 0.000 0.426 69 K N 1.112 121.519 120.400 0.012 0.000 2.097 69 K HA 0.073 4.391 4.320 -0.003 0.000 0.206 69 K C 1.859 178.472 176.600 0.020 0.000 1.049 69 K CA 0.725 57.020 56.287 0.012 0.000 0.933 69 K CB -0.226 32.274 32.500 0.001 0.000 0.717 69 K HN 0.155 nan 8.250 nan 0.000 0.442 70 I N -0.092 120.496 120.570 0.030 0.000 2.233 70 I HA -0.199 3.970 4.170 -0.003 0.000 0.243 70 I C 2.225 178.423 176.117 0.135 0.000 1.093 70 I CA 1.063 62.398 61.300 0.059 0.000 1.380 70 I CB -0.156 37.885 38.000 0.068 0.000 1.067 70 I HN 0.069 nan 8.210 nan 0.000 0.413 71 R N 0.759 121.318 120.500 0.098 0.000 2.152 71 R HA -0.035 4.303 4.340 -0.003 0.000 0.232 71 R C 1.773 178.133 176.300 0.101 0.000 1.117 71 R CA 1.289 57.452 56.100 0.105 0.000 0.981 71 R CB -0.283 30.046 30.300 0.048 0.000 0.870 71 R HN 0.320 nan 8.270 nan 0.000 0.451 72 A N 0.574 123.440 122.820 0.077 0.000 2.415 72 A HA 0.017 4.336 4.320 -0.003 0.000 0.248 72 A C 1.870 179.498 177.584 0.073 0.000 1.299 72 A CA -0.024 52.051 52.037 0.064 0.000 0.899 72 A CB -0.484 18.540 19.000 0.040 0.000 0.997 72 A HN 0.602 nan 8.150 nan 0.000 0.506 73 C N -2.754 116.610 119.300 0.107 0.000 2.562 73 C HA 0.479 4.937 4.460 -0.003 0.000 0.266 73 C C 1.726 176.787 174.990 0.117 0.000 1.382 73 C CA -0.056 59.017 59.018 0.091 0.000 1.742 73 C CB -1.617 26.161 27.740 0.063 0.000 1.812 73 C HN 1.496 nan 8.230 nan 0.000 0.559 74 G N 1.352 110.239 108.800 0.146 0.000 2.547 74 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.271 74 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.271 74 G C 0.259 175.285 174.900 0.209 0.000 1.209 74 G CA 0.757 45.939 45.100 0.136 0.000 0.959 74 G HN 0.459 nan 8.290 nan 0.000 0.563 75 E N 0.887 121.183 120.200 0.160 0.000 2.285 75 E HA 0.203 4.551 4.350 -0.003 0.000 0.194 75 E C 1.546 178.305 176.600 0.265 0.000 0.997 75 E CA 0.935 57.447 56.400 0.186 0.000 0.845 75 E CB 0.117 29.883 29.700 0.110 0.000 0.782 75 E HN 0.480 nan 8.360 nan 0.000 0.491 76 R N 0.108 120.717 120.500 0.182 0.000 2.744 76 R HA 0.513 4.851 4.340 -0.003 0.000 0.279 76 R C -1.511 174.743 176.300 -0.076 0.000 0.977 76 R CA -1.093 55.062 56.100 0.091 0.000 0.906 76 R CB 1.890 32.217 30.300 0.044 0.000 1.197 76 R HN -0.055 nan 8.270 nan 0.000 0.463 77 L N 1.738 122.769 121.223 -0.321 0.000 2.372 77 L HA 0.386 4.724 4.340 -0.003 0.000 0.274 77 L C -0.712 175.963 176.870 -0.325 0.000 0.988 77 L CA -0.147 54.411 54.840 -0.470 0.000 0.833 77 L CB 1.845 43.245 42.059 -1.098 0.000 1.236 77 L HN 0.715 nan 8.230 nan 0.000 0.410 78 S N 5.676 121.249 115.700 -0.212 0.000 2.480 78 S HA 0.803 5.271 4.470 -0.003 0.000 0.286 78 S C -0.611 173.876 174.600 -0.188 0.000 1.180 78 S CA -0.696 57.402 58.200 -0.169 0.000 1.075 78 S CB 0.907 64.040 63.200 -0.110 0.000 0.996 78 S HN 0.587 nan 8.310 nan 0.000 0.487 79 L N 3.010 124.106 121.223 -0.211 0.000 2.356 79 L HA 0.643 4.982 4.340 -0.003 0.000 0.277 79 L C 0.558 177.278 176.870 -0.250 0.000 0.996 79 L CA -0.860 53.836 54.840 -0.240 0.000 0.822 79 L CB 2.030 43.896 42.059 -0.322 0.000 1.256 79 L HN 0.941 nan 8.230 nan 0.000 0.413 80 G N 4.160 112.830 108.800 -0.217 0.000 2.325 80 G HA2 0.691 4.650 3.960 -0.003 0.000 0.298 80 G HA3 0.691 4.650 3.960 -0.003 0.000 0.298 80 G C -0.740 173.988 174.900 -0.286 0.000 1.134 80 G CA -0.269 44.689 45.100 -0.236 0.000 0.876 80 G HN 0.376 nan 8.290 nan 0.000 0.452 81 L N 0.922 121.871 121.223 -0.458 0.000 2.327 81 L HA 0.755 5.093 4.340 -0.003 0.000 0.258 81 L C -0.012 176.687 176.870 -0.285 0.000 1.024 81 L CA -1.007 53.550 54.840 -0.470 0.000 0.825 81 L CB 2.609 44.138 42.059 -0.884 0.000 1.386 81 L HN 0.545 nan 8.230 nan 0.000 0.417 82 S N 0.714 116.411 115.700 -0.005 0.000 2.575 82 S HA 0.582 5.051 4.470 -0.003 0.000 0.278 82 S C -1.276 173.499 174.600 0.291 0.000 1.139 82 S CA -0.653 57.663 58.200 0.193 0.000 0.954 82 S CB 1.635 64.962 63.200 0.211 0.000 1.054 82 S HN 0.618 nan 8.310 nan 0.000 0.483 83 R N 2.996 123.675 120.500 0.299 0.000 2.480 83 R HA 0.710 5.049 4.340 -0.003 0.000 0.306 83 R C -0.413 175.988 176.300 0.170 0.000 0.958 83 R CA -0.598 55.624 56.100 0.205 0.000 0.861 83 R CB 1.327 31.741 30.300 0.190 0.000 1.171 83 R HN 0.725 nan 8.270 nan 0.000 0.445 84 A N 5.722 128.629 122.820 0.144 0.000 2.522 84 A HA 0.193 4.511 4.320 -0.003 0.000 0.256 84 A C 0.045 177.672 177.584 0.072 0.000 1.086 84 A CA -0.013 52.103 52.037 0.132 0.000 0.763 84 A CB 0.029 19.106 19.000 0.128 0.000 1.024 84 A HN 0.589 nan 8.150 nan 0.000 0.502 85 I N 4.681 125.290 120.570 0.064 0.000 2.417 85 I HA 0.156 4.324 4.170 -0.003 0.000 0.283 85 I C 0.850 176.984 176.117 0.029 0.000 1.121 85 I CA 0.148 61.469 61.300 0.034 0.000 1.211 85 I CB -0.442 37.573 38.000 0.025 0.000 1.492 85 I HN 0.688 nan 8.210 nan 0.000 0.522 86 T N 0.515 115.085 114.554 0.027 0.000 2.907 86 T HA 0.473 4.821 4.350 -0.003 0.000 0.284 86 T C 0.295 175.003 174.700 0.013 0.000 1.004 86 T CA -0.596 61.518 62.100 0.024 0.000 1.063 86 T CB 2.264 71.149 68.868 0.028 0.000 0.992 86 T HN 0.315 nan 8.240 nan 0.000 0.483 87 S N 1.588 117.295 115.700 0.012 0.000 2.586 87 S HA 0.517 4.986 4.470 -0.003 0.000 0.274 87 S C 0.311 174.914 174.600 0.006 0.000 1.281 87 S CA -0.916 57.288 58.200 0.007 0.000 1.035 87 S CB -0.234 62.970 63.200 0.006 0.000 0.962 87 S HN 0.597 nan 8.310 nan 0.000 0.512 88 L N 0.000 121.225 121.223 0.003 0.000 2.949 88 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 88 L CA 0.000 54.841 54.840 0.002 0.000 0.813 88 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 88 L HN 0.000 nan 8.230 nan 0.000 0.502