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 3abm_1_I DATA FIRST_RESID 3 DATA SEQUENCE ALAKPQMRGL LARRLRFHIV GAFMVSLGFA TFYKFAVAEK RKKAYADFYR DATA SEQUENCE NYDSMKDFEE MRKAGIFQSA K 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 3 A HA 0.000 nan 4.320 nan 0.000 0.000 3 A C 0.000 177.582 177.584 -0.004 0.000 0.000 3 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 3 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 4 L N 1.880 123.101 121.223 -0.004 0.000 2.350 4 L HA 0.639 4.979 4.340 0.000 0.000 0.275 4 L C 1.077 177.944 176.870 -0.005 0.000 1.099 4 L CA -0.353 54.484 54.840 -0.005 0.000 0.808 4 L CB 1.531 43.587 42.059 -0.005 0.000 1.149 4 L HN 0.974 nan 8.230 nan 0.000 0.442 5 A N 2.872 125.689 122.820 -0.005 0.000 2.386 5 A HA 0.160 4.480 4.320 0.000 0.000 0.248 5 A C 0.131 177.711 177.584 -0.006 0.000 1.082 5 A CA -0.353 51.681 52.037 -0.006 0.000 0.789 5 A CB 0.173 19.169 19.000 -0.006 0.000 1.025 5 A HN 0.743 nan 8.150 nan 0.000 0.490 6 K N 2.464 122.861 120.400 -0.006 0.000 2.430 6 K HA 0.142 4.462 4.320 0.000 0.000 0.280 6 K C -1.830 174.766 176.600 -0.008 0.000 1.063 6 K CA -0.801 55.483 56.287 -0.006 0.000 1.071 6 K CB 0.132 32.629 32.500 -0.005 0.000 0.899 6 K HN 0.617 nan 8.250 nan 0.000 0.473 7 P HA 0.071 nan 4.420 nan 0.000 0.278 7 P C -0.916 176.377 177.300 -0.011 0.000 1.266 7 P CA -0.650 62.443 63.100 -0.011 0.000 0.807 7 P CB 0.749 32.442 31.700 -0.012 0.000 1.094 8 Q N 0.594 120.386 119.800 -0.013 0.000 2.330 8 Q HA 0.084 4.424 4.340 0.000 0.000 0.279 8 Q C 0.373 176.367 176.000 -0.010 0.000 1.024 8 Q CA 0.878 56.674 55.803 -0.011 0.000 0.900 8 Q CB 0.840 29.569 28.738 -0.014 0.000 1.221 8 Q HN 0.482 nan 8.270 nan 0.000 0.396 9 M N 2.440 122.036 119.600 -0.007 0.000 2.260 9 M HA 0.178 4.658 4.480 0.000 0.000 0.326 9 M C -0.165 176.132 176.300 -0.004 0.000 0.930 9 M CA 0.256 55.553 55.300 -0.006 0.000 1.051 9 M CB 0.928 33.525 32.600 -0.005 0.000 1.748 9 M HN 0.271 nan 8.290 nan 0.000 0.606 10 R N -0.151 120.347 120.500 -0.003 0.000 2.778 10 R HA 0.636 4.976 4.340 0.000 0.000 0.277 10 R C 0.633 176.934 176.300 0.001 0.000 0.977 10 R CA -0.416 55.683 56.100 -0.001 0.000 0.950 10 R CB 1.058 31.357 30.300 -0.001 0.000 1.165 10 R HN 0.204 nan 8.270 nan 0.000 0.474 11 G N 1.542 110.344 108.800 0.003 0.000 2.305 11 G HA2 -0.269 3.691 3.960 0.000 0.000 0.287 11 G HA3 -0.269 3.691 3.960 0.000 0.000 0.287 11 G C 0.540 175.445 174.900 0.009 0.000 1.036 11 G CA 0.378 45.483 45.100 0.007 0.000 0.887 11 G HN 0.583 nan 8.290 nan 0.000 0.505 12 L N -1.367 119.859 121.223 0.005 0.000 2.141 12 L HA 0.002 4.342 4.340 0.000 0.000 0.209 12 L C 2.788 179.668 176.870 0.016 0.000 1.094 12 L CA 1.344 56.187 54.840 0.005 0.000 0.763 12 L CB -0.367 41.691 42.059 -0.002 0.000 0.908 12 L HN 0.409 nan 8.230 nan 0.000 0.437 13 L N 0.016 121.249 121.223 0.016 0.000 2.072 13 L HA -0.057 4.283 4.340 0.000 0.000 0.205 13 L C 2.637 179.530 176.870 0.038 0.000 1.079 13 L CA 1.798 56.652 54.840 0.022 0.000 0.752 13 L CB -0.526 41.541 42.059 0.014 0.000 0.906 13 L HN 0.115 nan 8.230 nan 0.000 0.436 14 A N -0.396 122.443 122.820 0.032 0.000 1.902 14 A HA -0.208 4.112 4.320 0.000 0.000 0.217 14 A C 2.505 180.124 177.584 0.058 0.000 1.181 14 A CA 1.555 53.615 52.037 0.039 0.000 0.623 14 A CB -0.686 18.330 19.000 0.026 0.000 0.818 14 A HN 0.435 nan 8.150 nan 0.000 0.443 15 R N -0.012 120.519 120.500 0.051 0.000 2.083 15 R HA -0.173 4.167 4.340 0.000 0.000 0.237 15 R C 2.403 178.772 176.300 0.116 0.000 1.137 15 R CA 1.973 58.110 56.100 0.062 0.000 0.951 15 R CB -0.509 29.806 30.300 0.025 0.000 0.851 15 R HN 0.613 nan 8.270 nan 0.000 0.434 16 R N 0.497 121.068 120.500 0.119 0.000 2.096 16 R HA -0.156 4.184 4.340 0.000 0.000 0.235 16 R C 2.382 178.885 176.300 0.339 0.000 1.127 16 R CA 1.420 57.655 56.100 0.225 0.000 0.968 16 R CB -0.386 30.000 30.300 0.144 0.000 0.861 16 R HN 0.220 nan 8.270 nan 0.000 0.440 17 L N 1.487 122.823 121.223 0.188 0.000 2.017 17 L HA -0.176 4.164 4.340 0.000 0.000 0.208 17 L C 2.546 179.519 176.870 0.172 0.000 1.073 17 L CA 2.141 57.073 54.840 0.154 0.000 0.745 17 L CB -0.697 41.412 42.059 0.083 0.000 0.894 17 L HN 0.170 nan 8.230 nan 0.000 0.432 18 R N -1.247 119.342 120.500 0.149 0.000 2.057 18 R HA -0.221 4.119 4.340 0.000 0.000 0.229 18 R C 2.403 178.779 176.300 0.126 0.000 1.136 18 R CA 1.823 57.987 56.100 0.107 0.000 0.952 18 R CB -1.101 29.247 30.300 0.081 0.000 0.848 18 R HN 0.329 nan 8.270 nan 0.000 0.430 19 F N 1.280 121.234 119.950 0.006 0.000 2.111 19 F HA -0.326 4.201 4.527 0.000 0.000 0.300 19 F C 1.652 177.377 175.800 -0.125 0.000 1.088 19 F CA 2.502 60.456 58.000 -0.078 0.000 1.243 19 F CB -0.157 38.762 39.000 -0.136 0.000 0.996 19 F HN 0.266 nan 8.300 nan 0.000 0.483 20 H N -1.354 117.764 119.070 0.081 0.000 2.525 20 H HA 0.057 4.613 4.556 0.000 0.000 0.275 20 H C 2.142 177.443 175.328 -0.044 0.000 0.984 20 H CA 0.838 56.872 56.048 -0.023 0.000 1.264 20 H CB 0.066 29.881 29.762 0.090 0.000 1.432 20 H HN 0.191 nan 8.280 nan 0.000 0.549 21 I N -0.008 120.615 120.570 0.089 0.000 2.353 21 I HA -0.158 4.012 4.170 0.000 0.000 0.248 21 I C 1.997 178.135 176.117 0.035 0.000 1.119 21 I CA 0.830 62.166 61.300 0.060 0.000 1.417 21 I CB -0.464 37.562 38.000 0.045 0.000 1.078 21 I HN 0.139 nan 8.210 nan 0.000 0.421 22 V N 0.984 120.882 119.914 -0.027 0.000 2.358 22 V HA -0.155 3.965 4.120 0.000 0.000 0.246 22 V C 2.634 178.718 176.094 -0.018 0.000 1.047 22 V CA 1.870 64.152 62.300 -0.029 0.000 1.035 22 V CB -1.258 30.510 31.823 -0.093 0.000 0.658 22 V HN 0.479 nan 8.190 nan 0.000 0.452 23 G N -0.342 108.354 108.800 -0.173 0.000 2.440 23 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 23 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 23 G C 1.752 176.631 174.900 -0.035 0.000 1.154 23 G CA 1.082 46.080 45.100 -0.170 0.000 0.767 23 G HN 0.602 nan 8.290 nan 0.000 0.552 24 A N 0.381 123.211 122.820 0.017 0.000 1.898 24 A HA 0.110 4.430 4.320 0.000 0.000 0.216 24 A C 2.142 179.772 177.584 0.077 0.000 1.181 24 A CA 1.489 53.550 52.037 0.040 0.000 0.620 24 A CB -0.546 18.484 19.000 0.051 0.000 0.819 24 A HN 0.418 nan 8.150 nan 0.000 0.442 25 F N 0.382 120.312 119.950 -0.033 0.000 2.065 25 F HA -0.273 4.254 4.527 0.000 0.000 0.298 25 F C 2.185 177.975 175.800 -0.017 0.000 1.112 25 F CA 2.319 60.306 58.000 -0.021 0.000 1.212 25 F CB -0.238 38.747 39.000 -0.024 0.000 0.975 25 F HN 0.124 nan 8.300 nan 0.000 0.476 26 M N 0.202 119.813 119.600 0.018 0.000 2.080 26 M HA -0.178 4.302 4.480 0.000 0.000 0.260 26 M C 2.289 178.510 176.300 -0.133 0.000 1.068 26 M CA 1.313 56.553 55.300 -0.100 0.000 1.109 26 M CB -1.726 30.865 32.600 -0.014 0.000 1.342 26 M HN 0.109 nan 8.290 nan 0.000 0.405 27 V N -0.509 119.361 119.914 -0.074 0.000 2.490 27 V HA -0.236 3.884 4.120 0.000 0.000 0.250 27 V C 2.484 178.561 176.094 -0.029 0.000 1.061 27 V CA 1.688 63.960 62.300 -0.047 0.000 1.064 27 V CB -0.688 31.113 31.823 -0.036 0.000 0.670 27 V HN 0.445 nan 8.190 nan 0.000 0.461 28 S N -0.282 115.369 115.700 -0.081 0.000 2.335 28 S HA -0.089 4.381 4.470 0.000 0.000 0.217 28 S C 1.866 176.449 174.600 -0.029 0.000 1.032 28 S CA 1.065 59.242 58.200 -0.039 0.000 0.985 28 S CB -0.316 62.840 63.200 -0.074 0.000 0.896 28 S HN 0.345 nan 8.310 nan 0.000 0.445 29 L N 1.743 122.828 121.223 -0.232 0.000 2.064 29 L HA -0.174 4.166 4.340 0.000 0.000 0.216 29 L C 2.498 179.323 176.870 -0.074 0.000 1.077 29 L CA 2.048 56.761 54.840 -0.210 0.000 0.766 29 L CB -1.522 40.305 42.059 -0.387 0.000 0.890 29 L HN 0.430 nan 8.230 nan 0.000 0.435 30 G N -2.104 106.669 108.800 -0.045 0.000 2.408 30 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 30 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 30 G C 1.617 176.583 174.900 0.110 0.000 1.150 30 G CA 0.692 45.798 45.100 0.011 0.000 0.776 30 G HN 0.424 nan 8.290 nan 0.000 0.542 31 F N 2.206 122.166 119.950 0.016 0.000 2.206 31 F HA 0.251 4.778 4.527 0.000 0.000 0.298 31 F C 2.720 178.646 175.800 0.210 0.000 1.090 31 F CA 1.114 59.192 58.000 0.129 0.000 1.323 31 F CB -0.144 38.895 39.000 0.065 0.000 1.028 31 F HN 0.217 nan 8.300 nan 0.000 0.492 32 A N 0.176 123.019 122.820 0.039 0.000 1.873 32 A HA -0.235 4.085 4.320 0.000 0.000 0.218 32 A C 2.212 179.767 177.584 -0.048 0.000 1.193 32 A CA 2.605 54.609 52.037 -0.055 0.000 0.629 32 A CB -1.583 17.423 19.000 0.009 0.000 0.826 32 A HN 0.446 nan 8.150 nan 0.000 0.447 33 T N -0.809 113.741 114.554 -0.005 0.000 2.624 33 T HA -0.228 4.122 4.350 0.000 0.000 0.268 33 T C 1.604 176.321 174.700 0.029 0.000 1.041 33 T CA 2.000 64.102 62.100 0.004 0.000 1.159 33 T CB -0.473 68.385 68.868 -0.016 0.000 0.863 33 T HN 0.569 nan 8.240 nan 0.000 0.434 34 F N 0.299 120.179 119.950 -0.118 0.000 2.186 34 F HA -0.067 4.460 4.527 0.000 0.000 0.299 34 F C 2.119 177.916 175.800 -0.006 0.000 1.090 34 F CA 0.917 58.872 58.000 -0.076 0.000 1.307 34 F CB -0.442 38.519 39.000 -0.065 0.000 1.019 34 F HN 0.244 nan 8.300 nan 0.000 0.489 35 Y N 1.325 121.377 120.300 -0.414 0.000 2.220 35 Y HA 0.027 4.577 4.550 0.000 0.000 0.291 35 Y C 1.605 177.313 175.900 -0.321 0.000 1.129 35 Y CA 1.451 59.215 58.100 -0.559 0.000 1.161 35 Y CB -0.303 37.726 38.460 -0.718 0.000 0.997 35 Y HN -0.099 nan 8.280 nan 0.000 0.522 36 K N -0.155 120.254 120.400 0.014 0.000 2.790 36 K HA 0.031 4.351 4.320 0.000 0.000 0.229 36 K C -0.185 176.420 176.600 0.007 0.000 1.040 36 K CA 0.300 56.602 56.287 0.024 0.000 1.211 36 K CB -0.265 32.276 32.500 0.069 0.000 1.002 36 K HN 0.454 nan 8.250 nan 0.000 0.479 37 F N -2.050 117.731 119.950 -0.281 0.000 2.300 37 F HA 0.254 4.781 4.527 0.000 0.000 0.307 37 F C 1.208 176.802 175.800 -0.342 0.000 0.847 37 F CA 0.014 57.864 58.000 -0.249 0.000 1.076 37 F CB 0.045 38.934 39.000 -0.184 0.000 1.075 37 F HN -0.114 nan 8.300 nan 0.000 0.702 38 A N -0.035 122.476 122.820 -0.514 0.000 2.238 38 A HA 0.490 4.810 4.320 0.000 0.000 0.210 38 A C 1.239 178.472 177.584 -0.584 0.000 1.179 38 A CA 1.408 53.046 52.037 -0.665 0.000 0.827 38 A CB -0.263 18.283 19.000 -0.757 0.000 0.856 38 A HN 0.275 nan 8.150 nan 0.000 0.488 39 V N -2.169 117.362 119.914 -0.638 0.000 3.161 39 V HA 0.176 4.296 4.120 0.000 0.000 0.221 39 V C 2.562 178.409 176.094 -0.412 0.000 1.296 39 V CA 0.944 62.881 62.300 -0.605 0.000 1.306 39 V CB -0.369 30.822 31.823 -1.054 0.000 1.171 39 V HN 0.378 nan 8.190 nan 0.000 0.513 40 A N -0.263 122.324 122.820 -0.389 0.000 1.874 40 A HA -0.076 4.244 4.320 0.000 0.000 0.214 40 A C 2.003 179.507 177.584 -0.134 0.000 1.189 40 A CA 1.449 53.378 52.037 -0.180 0.000 0.615 40 A CB -0.327 18.636 19.000 -0.062 0.000 0.830 40 A HN 0.445 nan 8.150 nan 0.000 0.443 41 E N 0.069 120.175 120.200 -0.156 0.000 2.072 41 E HA -0.157 4.193 4.350 0.000 0.000 0.190 41 E C 1.981 178.483 176.600 -0.164 0.000 0.982 41 E CA 1.208 57.530 56.400 -0.130 0.000 0.803 41 E CB -0.353 29.273 29.700 -0.123 0.000 0.755 41 E HN 0.718 nan 8.360 nan 0.000 0.453 42 K N 1.250 121.495 120.400 -0.259 0.000 2.089 42 K HA -0.248 4.072 4.320 0.000 0.000 0.210 42 K C 2.231 178.758 176.600 -0.122 0.000 1.048 42 K CA 1.850 57.998 56.287 -0.233 0.000 0.926 42 K CB -0.076 32.244 32.500 -0.300 0.000 0.714 42 K HN -0.082 nan 8.250 nan 0.000 0.448 43 R N 0.787 121.233 120.500 -0.089 0.000 2.066 43 R HA -0.083 4.257 4.340 0.000 0.000 0.232 43 R C 2.109 178.481 176.300 0.120 0.000 1.131 43 R CA 1.785 57.903 56.100 0.029 0.000 0.955 43 R CB 0.005 30.308 30.300 0.005 0.000 0.851 43 R HN 0.137 nan 8.270 nan 0.000 0.432 44 K N 0.219 120.642 120.400 0.039 0.000 2.097 44 K HA -0.186 4.134 4.320 0.000 0.000 0.206 44 K C 2.047 178.699 176.600 0.087 0.000 1.049 44 K CA 1.788 58.115 56.287 0.066 0.000 0.933 44 K CB -0.047 32.461 32.500 0.014 0.000 0.717 44 K HN 0.108 nan 8.250 nan 0.000 0.442 45 K N 0.844 121.260 120.400 0.027 0.000 2.062 45 K HA -0.052 4.268 4.320 0.000 0.000 0.205 45 K C 2.052 178.665 176.600 0.022 0.000 1.051 45 K CA 1.129 57.424 56.287 0.013 0.000 0.941 45 K CB -0.107 32.368 32.500 -0.040 0.000 0.719 45 K HN 0.089 nan 8.250 nan 0.000 0.440 46 A N 0.427 123.248 122.820 0.002 0.000 1.892 46 A HA -0.193 4.127 4.320 0.000 0.000 0.218 46 A C 2.005 179.531 177.584 -0.096 0.000 1.188 46 A CA 1.661 53.660 52.037 -0.064 0.000 0.631 46 A CB -1.089 17.837 19.000 -0.123 0.000 0.822 46 A HN 0.491 nan 8.150 nan 0.000 0.447 47 Y N -0.348 119.962 120.300 0.017 0.000 2.242 47 Y HA -0.028 4.522 4.550 0.000 0.000 0.291 47 Y C 2.916 178.938 175.900 0.204 0.000 1.137 47 Y CA 0.987 59.146 58.100 0.097 0.000 1.181 47 Y CB -0.467 38.056 38.460 0.105 0.000 0.989 47 Y HN 0.339 nan 8.280 nan 0.000 0.527 48 A N 0.021 122.992 122.820 0.251 0.000 1.873 48 A HA -0.164 4.156 4.320 0.000 0.000 0.215 48 A C 1.871 179.542 177.584 0.146 0.000 1.186 48 A CA 1.912 54.067 52.037 0.197 0.000 0.616 48 A CB -0.701 18.372 19.000 0.121 0.000 0.823 48 A HN 0.328 nan 8.150 nan 0.000 0.442 49 D N -0.964 119.486 120.400 0.083 0.000 2.123 49 D HA -0.147 4.493 4.640 0.000 0.000 0.196 49 D C 1.601 177.916 176.300 0.025 0.000 0.992 49 D CA 1.264 55.288 54.000 0.040 0.000 0.833 49 D CB -0.471 40.333 40.800 0.005 0.000 0.954 49 D HN 0.479 nan 8.370 nan 0.000 0.455 50 F N 0.037 119.891 119.950 -0.160 0.000 2.102 50 F HA -0.230 4.297 4.527 0.000 0.000 0.298 50 F C 1.960 177.602 175.800 -0.263 0.000 1.105 50 F CA 1.456 59.269 58.000 -0.313 0.000 1.239 50 F CB -0.295 38.336 39.000 -0.616 0.000 0.991 50 F HN -0.021 nan 8.300 nan 0.000 0.474 51 Y N -0.503 119.869 120.300 0.120 0.000 2.519 51 Y HA 0.018 4.568 4.550 0.000 0.000 0.287 51 Y C 2.485 178.428 175.900 0.071 0.000 1.128 51 Y CA 0.637 58.792 58.100 0.093 0.000 1.282 51 Y CB -0.379 38.173 38.460 0.153 0.000 1.027 51 Y HN -0.032 nan 8.280 nan 0.000 0.551 52 R N 1.031 121.630 120.500 0.164 0.000 2.113 52 R HA -0.183 4.157 4.340 0.000 0.000 0.244 52 R C 0.504 176.852 176.300 0.079 0.000 1.142 52 R CA 2.105 58.270 56.100 0.107 0.000 0.953 52 R CB -0.127 30.208 30.300 0.058 0.000 0.860 52 R HN 0.212 nan 8.270 nan 0.000 0.438 53 N N -0.424 118.298 118.700 0.037 0.000 2.401 53 N HA -0.031 4.709 4.740 0.000 0.000 0.264 53 N C -1.281 174.234 175.510 0.008 0.000 1.238 53 N CA -0.232 52.828 53.050 0.016 0.000 0.889 53 N CB 0.630 39.108 38.487 -0.015 0.000 1.196 53 N HN 0.172 nan 8.380 nan 0.000 0.511 54 Y N 2.146 122.392 120.300 -0.090 0.000 2.425 54 Y HA 0.113 4.663 4.550 0.000 0.000 0.331 54 Y C -0.079 175.799 175.900 -0.037 0.000 1.157 54 Y CA -0.223 57.786 58.100 -0.150 0.000 1.372 54 Y CB 0.521 38.936 38.460 -0.076 0.000 1.253 54 Y HN -0.038 nan 8.280 nan 0.000 0.536 55 D N 3.615 123.668 120.400 -0.579 0.000 2.453 55 D HA 0.145 4.785 4.640 0.000 0.000 0.238 55 D C 0.400 176.257 176.300 -0.737 0.000 1.088 55 D CA -0.083 53.631 54.000 -0.477 0.000 0.854 55 D CB 1.229 41.885 40.800 -0.239 0.000 1.076 55 D HN 0.630 nan 8.370 nan 0.000 0.533 56 S N 3.378 118.703 115.700 -0.625 0.000 2.461 56 S HA -0.091 4.379 4.470 0.000 0.000 0.228 56 S C 1.752 176.293 174.600 -0.098 0.000 1.005 56 S CA 0.122 58.055 58.200 -0.445 0.000 0.942 56 S CB -0.031 63.132 63.200 -0.062 0.000 0.776 56 S HN 0.435 nan 8.310 nan 0.000 0.514 57 M N 1.806 121.361 119.600 -0.074 0.000 2.288 57 M HA 0.146 4.626 4.480 0.000 0.000 0.266 57 M C 2.256 178.624 176.300 0.115 0.000 1.072 57 M CA 1.303 56.634 55.300 0.052 0.000 1.132 57 M CB -0.896 31.713 32.600 0.015 0.000 1.386 57 M HN 0.501 nan 8.290 nan 0.000 0.432 58 K N 0.032 120.430 120.400 -0.004 0.000 2.103 58 K HA -0.187 4.133 4.320 0.000 0.000 0.204 58 K C 1.614 178.229 176.600 0.025 0.000 1.052 58 K CA 1.536 57.824 56.287 0.002 0.000 0.945 58 K CB -0.010 32.456 32.500 -0.058 0.000 0.722 58 K HN 0.058 nan 8.250 nan 0.000 0.443 59 D N 0.382 120.789 120.400 0.011 0.000 2.084 59 D HA -0.219 4.421 4.640 0.000 0.000 0.194 59 D C 1.724 178.143 176.300 0.199 0.000 0.990 59 D CA 1.120 55.187 54.000 0.112 0.000 0.826 59 D CB -0.269 40.649 40.800 0.196 0.000 0.971 59 D HN 0.294 nan 8.370 nan 0.000 0.453 60 F N 1.050 121.067 119.950 0.112 0.000 2.091 60 F HA -0.224 4.303 4.527 0.000 0.000 0.299 60 F C 2.229 178.141 175.800 0.187 0.000 1.103 60 F CA 1.736 59.846 58.000 0.184 0.000 1.228 60 F CB -0.103 38.951 39.000 0.091 0.000 0.984 60 F HN -0.098 nan 8.300 nan 0.000 0.477 61 E N 0.666 120.837 120.200 -0.048 0.000 2.110 61 E HA -0.195 4.155 4.350 0.000 0.000 0.193 61 E C 2.050 178.551 176.600 -0.166 0.000 0.988 61 E CA 1.717 58.005 56.400 -0.186 0.000 0.804 61 E CB -0.268 29.439 29.700 0.012 0.000 0.745 61 E HN 0.596 nan 8.360 nan 0.000 0.458 62 E N -0.457 119.696 120.200 -0.078 0.000 2.077 62 E HA -0.203 4.147 4.350 0.000 0.000 0.193 62 E C 2.117 178.650 176.600 -0.111 0.000 0.989 62 E CA 1.307 57.665 56.400 -0.070 0.000 0.800 62 E CB -0.191 29.494 29.700 -0.025 0.000 0.746 62 E HN 0.321 nan 8.360 nan 0.000 0.452 63 M N 0.199 119.732 119.600 -0.112 0.000 2.117 63 M HA -0.153 4.327 4.480 0.000 0.000 0.262 63 M C 2.510 178.621 176.300 -0.315 0.000 1.065 63 M CA 1.257 56.428 55.300 -0.214 0.000 1.114 63 M CB -0.178 32.331 32.600 -0.153 0.000 1.361 63 M HN -0.004 nan 8.290 nan 0.000 0.408 64 R N 0.894 121.238 120.500 -0.259 0.000 2.073 64 R HA -0.156 4.184 4.340 0.000 0.000 0.234 64 R C 1.893 178.112 176.300 -0.134 0.000 1.134 64 R CA 1.641 57.641 56.100 -0.168 0.000 0.952 64 R CB -0.032 29.994 30.300 -0.457 0.000 0.850 64 R HN 0.277 nan 8.270 nan 0.000 0.433 65 K N -0.326 119.989 120.400 -0.141 0.000 2.211 65 K HA -0.036 4.284 4.320 0.000 0.000 0.203 65 K C 1.762 178.310 176.600 -0.088 0.000 1.050 65 K CA 1.147 57.380 56.287 -0.090 0.000 0.945 65 K CB 0.046 32.501 32.500 -0.074 0.000 0.732 65 K HN 0.211 nan 8.250 nan 0.000 0.451 66 A N 0.248 122.997 122.820 -0.118 0.000 2.206 66 A HA 0.153 4.473 4.320 0.000 0.000 0.211 66 A C 1.372 178.881 177.584 -0.124 0.000 1.158 66 A CA 0.882 52.852 52.037 -0.112 0.000 0.761 66 A CB -0.313 18.611 19.000 -0.127 0.000 0.801 66 A HN 0.391 nan 8.150 nan 0.000 0.473 67 G N -0.200 108.517 108.800 -0.138 0.000 2.132 67 G HA2 -0.291 3.669 3.960 0.000 0.000 0.234 67 G HA3 -0.291 3.669 3.960 0.000 0.000 0.234 67 G C 0.786 175.593 174.900 -0.154 0.000 0.989 67 G CA 0.549 45.585 45.100 -0.106 0.000 0.676 67 G HN 1.246 nan 8.290 nan 0.000 0.522 68 I N -3.096 117.281 120.570 -0.321 0.000 2.617 68 I HA 0.439 4.609 4.170 0.000 0.000 0.256 68 I C 1.124 177.048 176.117 -0.322 0.000 1.167 68 I CA 0.140 61.202 61.300 -0.398 0.000 1.469 68 I CB -0.060 37.602 38.000 -0.564 0.000 1.098 68 I HN 0.082 nan 8.210 nan 0.000 0.436 69 F N 1.525 121.478 119.950 0.005 0.000 2.385 69 F HA 0.346 4.873 4.527 0.000 0.000 0.336 69 F C 1.576 177.397 175.800 0.035 0.000 1.100 69 F CA -0.542 57.480 58.000 0.038 0.000 1.116 69 F CB 1.079 40.123 39.000 0.073 0.000 1.166 69 F HN -0.114 nan 8.300 nan 0.000 0.511 70 Q N 0.702 120.663 119.800 0.268 0.000 2.230 70 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 70 Q C 1.774 177.860 176.000 0.144 0.000 0.963 70 Q CA 1.497 57.395 55.803 0.158 0.000 0.866 70 Q CB 0.041 28.848 28.738 0.116 0.000 0.931 70 Q HN 0.749 nan 8.270 nan 0.000 0.452 71 S N -1.395 114.403 115.700 0.164 0.000 2.540 71 S HA 0.458 4.928 4.470 0.000 0.000 0.218 71 S C 0.298 174.954 174.600 0.093 0.000 0.977 71 S CA -0.168 58.085 58.200 0.088 0.000 0.918 71 S CB 0.977 64.196 63.200 0.031 0.000 0.806 71 S HN 0.180 nan 8.310 nan 0.000 0.496 72 A N 1.434 124.357 122.820 0.172 0.000 2.414 72 A HA 0.730 5.050 4.320 0.000 0.000 0.286 72 A C -0.553 177.155 177.584 0.206 0.000 1.073 72 A CA -0.768 51.386 52.037 0.195 0.000 0.727 72 A CB 1.191 20.349 19.000 0.263 0.000 1.215 72 A HN 0.121 nan 8.150 nan 0.000 0.430 73 K N 0.000 120.476 120.400 0.127 0.000 0.000 73 K HA 0.000 4.320 4.320 0.000 0.000 0.000 73 K CA 0.000 56.338 56.287 0.085 0.000 0.000 73 K CB 0.000 32.537 32.500 0.061 0.000 0.000 73 K HN 0.000 nan 8.250 nan 0.000 0.000