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 1ku5_1_A DATA FIRST_RESID 2 DATA SEQUENCE GELPIAPVDR LIRKAGAERV SEQAAKVLAE YLEEYAIEIA KKAVEFARHA DATA SEQUENCE GRKTVKVEDI KLAIKS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.902 174.900 0.004 0.000 0.946 2 G CA 0.000 45.104 45.100 0.007 0.000 0.502 3 E N -1.196 119.006 120.200 0.003 0.000 3.203 3 E HA 0.360 4.711 4.350 0.002 0.000 0.200 3 E C 0.582 177.183 176.600 0.002 0.000 1.089 3 E CA -0.252 56.148 56.400 0.000 0.000 1.430 3 E CB 0.068 29.766 29.700 -0.004 0.000 1.328 3 E HN 0.185 nan 8.360 nan 0.000 0.580 4 L N 4.139 125.364 121.223 0.003 0.000 2.418 4 L HA 0.278 4.619 4.340 0.002 0.000 0.274 4 L C -1.811 175.065 176.870 0.011 0.000 1.135 4 L CA -1.098 53.746 54.840 0.007 0.000 0.870 4 L CB 0.162 42.226 42.059 0.008 0.000 1.154 4 L HN 0.148 nan 8.230 nan 0.000 0.462 5 P HA 0.025 nan 4.420 nan 0.000 0.269 5 P C 0.938 178.247 177.300 0.015 0.000 1.217 5 P CA -0.290 62.817 63.100 0.011 0.000 0.783 5 P CB 0.919 32.624 31.700 0.009 0.000 0.898 6 I N 0.875 121.454 120.570 0.015 0.000 2.494 6 I HA -0.082 4.089 4.170 0.002 0.000 0.250 6 I C 2.101 178.227 176.117 0.016 0.000 1.112 6 I CA 1.216 62.526 61.300 0.017 0.000 1.438 6 I CB -1.962 36.047 38.000 0.016 0.000 1.111 6 I HN 0.342 nan 8.210 nan 0.000 0.431 7 A N 2.102 124.930 122.820 0.013 0.000 1.892 7 A HA -0.152 4.169 4.320 0.002 0.000 0.218 7 A C 0.131 177.723 177.584 0.013 0.000 1.188 7 A CA 1.992 54.036 52.037 0.012 0.000 0.631 7 A CB -2.074 16.932 19.000 0.010 0.000 0.822 7 A HN 0.281 nan 8.150 nan 0.000 0.447 8 P HA -0.082 nan 4.420 nan 0.000 0.217 8 P C 1.601 178.913 177.300 0.019 0.000 1.150 8 P CA 1.197 64.306 63.100 0.015 0.000 0.832 8 P CB -0.109 31.600 31.700 0.015 0.000 0.787 9 V N 0.521 120.448 119.914 0.023 0.000 2.358 9 V HA -0.233 3.888 4.120 0.002 0.000 0.246 9 V C 2.302 178.411 176.094 0.025 0.000 1.047 9 V CA 2.131 64.448 62.300 0.028 0.000 1.035 9 V CB -1.208 30.636 31.823 0.035 0.000 0.658 9 V HN 0.202 nan 8.190 nan 0.000 0.452 10 D N 0.317 120.729 120.400 0.020 0.000 2.104 10 D HA -0.223 4.418 4.640 0.002 0.000 0.194 10 D C 2.364 178.673 176.300 0.015 0.000 0.994 10 D CA 1.587 55.597 54.000 0.017 0.000 0.830 10 D CB -0.066 40.742 40.800 0.014 0.000 0.959 10 D HN 0.358 nan 8.370 nan 0.000 0.452 11 R N -0.207 120.302 120.500 0.014 0.000 2.096 11 R HA -0.047 4.294 4.340 0.002 0.000 0.235 11 R C 2.670 178.978 176.300 0.014 0.000 1.127 11 R CA 0.565 56.673 56.100 0.012 0.000 0.968 11 R CB -0.214 30.093 30.300 0.012 0.000 0.861 11 R HN 0.311 nan 8.270 nan 0.000 0.440 12 L N 0.425 121.658 121.223 0.017 0.000 2.131 12 L HA -0.186 4.156 4.340 0.002 0.000 0.210 12 L C 2.217 179.098 176.870 0.017 0.000 1.092 12 L CA 0.786 55.638 54.840 0.019 0.000 0.759 12 L CB -0.341 41.733 42.059 0.026 0.000 0.903 12 L HN 0.188 nan 8.230 nan 0.000 0.435 13 I N -0.184 120.396 120.570 0.017 0.000 2.286 13 I HA -0.241 3.931 4.170 0.002 0.000 0.245 13 I C 2.658 178.781 176.117 0.010 0.000 1.104 13 I CA 1.282 62.590 61.300 0.013 0.000 1.397 13 I CB -1.030 36.978 38.000 0.012 0.000 1.072 13 I HN 0.329 nan 8.210 nan 0.000 0.417 14 R N 1.370 121.875 120.500 0.010 0.000 2.120 14 R HA -0.155 4.187 4.340 0.002 0.000 0.234 14 R C 2.176 178.480 176.300 0.007 0.000 1.123 14 R CA 1.310 57.415 56.100 0.007 0.000 0.975 14 R CB 0.009 30.313 30.300 0.007 0.000 0.866 14 R HN 0.224 nan 8.270 nan 0.000 0.446 15 K N -0.482 119.924 120.400 0.009 0.000 2.288 15 K HA 0.007 4.328 4.320 0.002 0.000 0.201 15 K C 1.574 178.179 176.600 0.008 0.000 1.048 15 K CA 0.906 57.198 56.287 0.009 0.000 0.956 15 K CB 0.186 32.693 32.500 0.010 0.000 0.746 15 K HN 0.213 nan 8.250 nan 0.000 0.461 16 A N -0.020 122.805 122.820 0.009 0.000 2.238 16 A HA 0.142 4.464 4.320 0.002 0.000 0.208 16 A C 1.305 178.891 177.584 0.005 0.000 1.177 16 A CA 1.097 53.139 52.037 0.007 0.000 0.804 16 A CB -0.067 18.937 19.000 0.008 0.000 0.823 16 A HN 0.422 nan 8.150 nan 0.000 0.482 17 G N -2.368 106.434 108.800 0.004 0.000 2.296 17 G HA2 0.189 4.151 3.960 0.002 0.000 0.188 17 G HA3 0.189 4.151 3.960 0.002 0.000 0.188 17 G C 0.433 175.334 174.900 0.002 0.000 1.000 17 G CA -0.045 45.057 45.100 0.003 0.000 0.672 17 G HN 1.431 nan 8.290 nan 0.000 0.483 18 A N 0.474 123.296 122.820 0.003 0.000 2.511 18 A HA 0.621 4.942 4.320 0.002 0.000 0.242 18 A C 1.025 178.610 177.584 0.003 0.000 1.069 18 A CA 1.315 53.353 52.037 0.002 0.000 0.763 18 A CB 0.468 19.470 19.000 0.003 0.000 1.001 18 A HN 0.463 nan 8.150 nan 0.000 0.498 19 E N 1.240 121.441 120.200 0.002 0.000 2.102 19 E HA 0.018 4.369 4.350 0.002 0.000 0.190 19 E C 0.395 176.996 176.600 0.002 0.000 0.971 19 E CA 0.604 57.006 56.400 0.002 0.000 0.821 19 E CB 0.194 29.895 29.700 0.001 0.000 0.777 19 E HN 0.699 nan 8.360 nan 0.000 0.460 20 R N -0.219 120.282 120.500 0.002 0.000 2.725 20 R HA 0.490 4.831 4.340 0.002 0.000 0.277 20 R C -1.543 174.758 176.300 0.003 0.000 0.987 20 R CA -0.736 55.366 56.100 0.003 0.000 0.901 20 R CB 2.668 32.969 30.300 0.002 0.000 1.207 20 R HN -0.132 nan 8.270 nan 0.000 0.463 21 V N 1.507 121.424 119.914 0.004 0.000 2.577 21 V HA 0.250 4.372 4.120 0.002 0.000 0.303 21 V C 0.147 176.244 176.094 0.005 0.000 1.042 21 V CA -0.915 61.388 62.300 0.005 0.000 0.872 21 V CB 1.774 33.602 31.823 0.007 0.000 0.998 21 V HN 0.958 nan 8.190 nan 0.000 0.423 22 S N 2.229 117.931 115.700 0.004 0.000 2.572 22 S HA 0.146 4.618 4.470 0.002 0.000 0.279 22 S C 1.107 175.712 174.600 0.007 0.000 1.341 22 S CA 0.407 58.610 58.200 0.005 0.000 1.043 22 S CB 1.396 64.598 63.200 0.003 0.000 0.887 22 S HN 0.890 nan 8.310 nan 0.000 0.516 23 E N 1.781 121.986 120.200 0.007 0.000 2.058 23 E HA -0.220 4.132 4.350 0.002 0.000 0.194 23 E C 1.811 178.418 176.600 0.011 0.000 0.997 23 E CA 1.949 58.354 56.400 0.009 0.000 0.801 23 E CB -0.360 29.345 29.700 0.008 0.000 0.746 23 E HN 0.737 nan 8.360 nan 0.000 0.450 24 Q N -0.045 119.760 119.800 0.010 0.000 2.167 24 Q HA 0.030 4.372 4.340 0.002 0.000 0.202 24 Q C 2.171 178.179 176.000 0.013 0.000 0.970 24 Q CA 1.387 57.197 55.803 0.011 0.000 0.855 24 Q CB -0.611 28.132 28.738 0.009 0.000 0.911 24 Q HN 0.433 nan 8.270 nan 0.000 0.438 25 A N 1.310 124.136 122.820 0.010 0.000 1.877 25 A HA -0.079 4.243 4.320 0.002 0.000 0.216 25 A C 2.355 179.950 177.584 0.018 0.000 1.186 25 A CA 1.988 54.031 52.037 0.010 0.000 0.620 25 A CB -0.736 18.268 19.000 0.006 0.000 0.822 25 A HN 0.358 nan 8.150 nan 0.000 0.443 26 A N -0.245 122.587 122.820 0.019 0.000 1.902 26 A HA -0.168 4.153 4.320 0.002 0.000 0.217 26 A C 2.126 179.728 177.584 0.031 0.000 1.181 26 A CA 2.099 54.150 52.037 0.024 0.000 0.623 26 A CB -0.456 18.555 19.000 0.019 0.000 0.818 26 A HN 0.582 nan 8.150 nan 0.000 0.443 27 K N -0.319 120.097 120.400 0.027 0.000 2.026 27 K HA -0.094 4.227 4.320 0.002 0.000 0.208 27 K C 1.791 178.416 176.600 0.041 0.000 1.048 27 K CA 1.662 57.967 56.287 0.030 0.000 0.929 27 K CB -0.314 32.200 32.500 0.023 0.000 0.713 27 K HN 0.189 nan 8.250 nan 0.000 0.439 28 V N 1.538 121.476 119.914 0.041 0.000 2.287 28 V HA -0.255 3.866 4.120 0.002 0.000 0.248 28 V C 2.314 178.461 176.094 0.089 0.000 1.053 28 V CA 1.682 64.014 62.300 0.054 0.000 1.027 28 V CB -0.512 31.331 31.823 0.034 0.000 0.646 28 V HN 0.373 nan 8.190 nan 0.000 0.447 29 L N 0.832 122.103 121.223 0.079 0.000 2.012 29 L HA -0.117 4.224 4.340 0.002 0.000 0.210 29 L C 2.467 179.420 176.870 0.138 0.000 1.073 29 L CA 2.406 57.318 54.840 0.120 0.000 0.748 29 L CB -1.021 41.086 42.059 0.080 0.000 0.891 29 L HN 0.239 nan 8.230 nan 0.000 0.431 30 A N -1.167 121.704 122.820 0.085 0.000 1.908 30 A HA -0.207 4.114 4.320 0.002 0.000 0.218 30 A C 2.272 179.890 177.584 0.057 0.000 1.181 30 A CA 1.705 53.779 52.037 0.062 0.000 0.627 30 A CB -0.620 18.405 19.000 0.042 0.000 0.818 30 A HN 0.502 nan 8.150 nan 0.000 0.445 31 E N -1.077 119.165 120.200 0.070 0.000 2.072 31 E HA -0.183 4.168 4.350 0.002 0.000 0.191 31 E C 1.809 178.452 176.600 0.073 0.000 0.985 31 E CA 1.441 57.878 56.400 0.062 0.000 0.801 31 E CB -0.478 29.264 29.700 0.068 0.000 0.750 31 E HN 0.746 nan 8.360 nan 0.000 0.452 32 Y N 1.099 121.417 120.300 0.030 0.000 2.181 32 Y HA -0.138 4.413 4.550 0.001 0.000 0.288 32 Y C 2.169 178.114 175.900 0.075 0.000 1.146 32 Y CA 1.352 59.474 58.100 0.036 0.000 1.164 32 Y CB -0.404 38.062 38.460 0.009 0.000 0.982 32 Y HN -0.035 nan 8.280 nan 0.000 0.515 33 L N 0.151 121.298 121.223 -0.127 0.000 2.131 33 L HA -0.201 4.141 4.340 0.002 0.000 0.210 33 L C 2.512 179.320 176.870 -0.105 0.000 1.092 33 L CA 1.827 56.594 54.840 -0.121 0.000 0.759 33 L CB -0.549 41.528 42.059 0.030 0.000 0.903 33 L HN 0.313 nan 8.230 nan 0.000 0.435 34 E N 0.353 120.509 120.200 -0.074 0.000 2.047 34 E HA -0.284 4.067 4.350 0.002 0.000 0.191 34 E C 2.056 178.613 176.600 -0.073 0.000 0.987 34 E CA 1.332 57.701 56.400 -0.052 0.000 0.799 34 E CB 0.149 29.836 29.700 -0.021 0.000 0.752 34 E HN 0.302 nan 8.360 nan 0.000 0.449 35 E N -0.280 119.863 120.200 -0.095 0.000 2.152 35 E HA -0.205 4.147 4.350 0.002 0.000 0.192 35 E C 1.762 178.316 176.600 -0.076 0.000 0.983 35 E CA 1.030 57.388 56.400 -0.071 0.000 0.818 35 E CB -0.553 29.127 29.700 -0.033 0.000 0.758 35 E HN 0.401 nan 8.360 nan 0.000 0.467 36 Y N 0.651 120.727 120.300 -0.373 0.000 2.181 36 Y HA -0.045 4.505 4.550 0.001 0.000 0.288 36 Y C 2.143 177.947 175.900 -0.160 0.000 1.146 36 Y CA 1.593 59.502 58.100 -0.319 0.000 1.164 36 Y CB -0.943 37.219 38.460 -0.497 0.000 0.982 36 Y HN 0.110 nan 8.280 nan 0.000 0.515 37 A N 0.415 123.124 122.820 -0.185 0.000 1.908 37 A HA -0.191 4.131 4.320 0.002 0.000 0.218 37 A C 2.387 179.873 177.584 -0.163 0.000 1.181 37 A CA 2.047 53.960 52.037 -0.208 0.000 0.627 37 A CB -1.175 17.759 19.000 -0.109 0.000 0.818 37 A HN 0.533 nan 8.150 nan 0.000 0.445 38 I N -0.701 119.805 120.570 -0.106 0.000 2.163 38 I HA -0.289 3.882 4.170 0.002 0.000 0.243 38 I C 2.581 178.654 176.117 -0.074 0.000 1.085 38 I CA 1.902 63.159 61.300 -0.071 0.000 1.347 38 I CB -0.413 37.561 38.000 -0.043 0.000 1.044 38 I HN 0.570 nan 8.210 nan 0.000 0.408 39 E N 1.621 121.776 120.200 -0.076 0.000 2.038 39 E HA -0.250 4.101 4.350 0.002 0.000 0.195 39 E C 2.311 178.858 176.600 -0.089 0.000 1.000 39 E CA 1.723 58.093 56.400 -0.050 0.000 0.803 39 E CB -0.089 29.621 29.700 0.016 0.000 0.750 39 E HN 0.435 nan 8.360 nan 0.000 0.448 40 I N 0.875 121.326 120.570 -0.198 0.000 2.226 40 I HA -0.268 3.903 4.170 0.002 0.000 0.245 40 I C 2.618 178.682 176.117 -0.087 0.000 1.100 40 I CA 0.970 62.161 61.300 -0.182 0.000 1.374 40 I CB -0.414 37.381 38.000 -0.341 0.000 1.057 40 I HN 0.232 nan 8.210 nan 0.000 0.413 41 A N 0.852 123.616 122.820 -0.093 0.000 1.940 41 A HA -0.257 4.065 4.320 0.002 0.000 0.219 41 A C 2.306 179.874 177.584 -0.028 0.000 1.176 41 A CA 1.783 53.791 52.037 -0.048 0.000 0.631 41 A CB -0.498 18.471 19.000 -0.052 0.000 0.814 41 A HN 0.343 nan 8.150 nan 0.000 0.446 42 K N -0.212 120.165 120.400 -0.040 0.000 2.063 42 K HA -0.167 4.154 4.320 0.002 0.000 0.208 42 K C 2.044 178.610 176.600 -0.058 0.000 1.048 42 K CA 1.804 58.066 56.287 -0.042 0.000 0.928 42 K CB -0.175 32.301 32.500 -0.040 0.000 0.713 42 K HN 0.498 nan 8.250 nan 0.000 0.442 43 K N 0.314 120.682 120.400 -0.054 0.000 2.097 43 K HA -0.063 4.259 4.320 0.002 0.000 0.205 43 K C 2.222 178.786 176.600 -0.060 0.000 1.050 43 K CA 1.078 57.292 56.287 -0.122 0.000 0.938 43 K CB -0.110 32.383 32.500 -0.011 0.000 0.718 43 K HN 0.104 nan 8.250 nan 0.000 0.442 44 A N 1.282 124.171 122.820 0.116 0.000 1.877 44 A HA -0.136 4.185 4.320 0.002 0.000 0.216 44 A C 2.410 180.077 177.584 0.138 0.000 1.186 44 A CA 1.496 53.669 52.037 0.226 0.000 0.620 44 A CB -0.778 18.289 19.000 0.111 0.000 0.822 44 A HN 0.071 nan 8.150 nan 0.000 0.443 45 V N 0.121 120.057 119.914 0.036 0.000 2.407 45 V HA -0.267 3.854 4.120 0.002 0.000 0.248 45 V C 2.413 178.497 176.094 -0.017 0.000 1.055 45 V CA 2.238 64.542 62.300 0.007 0.000 1.049 45 V CB -0.812 30.999 31.823 -0.021 0.000 0.662 45 V HN 0.623 nan 8.190 nan 0.000 0.455 46 E N -0.418 119.737 120.200 -0.074 0.000 2.051 46 E HA -0.211 4.140 4.350 0.002 0.000 0.192 46 E C 2.115 178.723 176.600 0.012 0.000 0.991 46 E CA 1.553 57.897 56.400 -0.094 0.000 0.799 46 E CB -0.248 29.324 29.700 -0.213 0.000 0.748 46 E HN 0.648 nan 8.360 nan 0.000 0.449 47 F N 0.754 120.772 119.950 0.114 0.000 2.216 47 F HA -0.209 4.319 4.527 0.003 0.000 0.300 47 F C 2.431 178.277 175.800 0.076 0.000 1.085 47 F CA 0.738 58.797 58.000 0.100 0.000 1.326 47 F CB -0.150 38.875 39.000 0.043 0.000 1.027 47 F HN 0.060 nan 8.300 nan 0.000 0.497 48 A N 0.353 123.290 122.820 0.196 0.000 1.872 48 A HA -0.117 4.204 4.320 0.002 0.000 0.214 48 A C 2.199 179.809 177.584 0.043 0.000 1.187 48 A CA 1.072 53.171 52.037 0.103 0.000 0.614 48 A CB -0.568 18.470 19.000 0.063 0.000 0.826 48 A HN 0.247 nan 8.150 nan 0.000 0.442 49 R N -0.876 119.609 120.500 -0.024 0.000 2.091 49 R HA -0.129 4.212 4.340 0.002 0.000 0.238 49 R C 1.868 178.074 176.300 -0.157 0.000 1.136 49 R CA 1.502 57.526 56.100 -0.127 0.000 0.959 49 R CB -0.524 29.637 30.300 -0.232 0.000 0.856 49 R HN 0.612 nan 8.270 nan 0.000 0.437 50 H N -0.597 118.481 119.070 0.013 0.000 2.559 50 H HA 0.077 4.634 4.556 0.002 0.000 0.273 50 H C 1.195 176.547 175.328 0.040 0.000 1.000 50 H CA 1.050 57.111 56.048 0.022 0.000 1.195 50 H CB 0.311 30.087 29.762 0.024 0.000 1.368 50 H HN 0.267 nan 8.280 nan 0.000 0.592 51 A N -0.332 122.562 122.820 0.124 0.000 2.348 51 A HA 0.386 4.708 4.320 0.002 0.000 0.224 51 A C 1.760 179.372 177.584 0.047 0.000 1.227 51 A CA 0.501 52.592 52.037 0.090 0.000 0.885 51 A CB 0.086 19.140 19.000 0.090 0.000 0.933 51 A HN 0.355 nan 8.150 nan 0.000 0.506 52 G N -0.059 108.755 108.800 0.025 0.000 2.198 52 G HA2 -0.247 3.715 3.960 0.002 0.000 0.257 52 G HA3 -0.247 3.715 3.960 0.002 0.000 0.257 52 G C 0.100 175.003 174.900 0.004 0.000 1.042 52 G CA 0.395 45.497 45.100 0.004 0.000 0.791 52 G HN 0.609 nan 8.290 nan 0.000 0.502 53 R N -0.969 119.535 120.500 0.007 0.000 2.711 53 R HA 0.532 4.873 4.340 0.002 0.000 0.284 53 R C 0.905 177.204 176.300 -0.001 0.000 0.968 53 R CA -0.762 55.342 56.100 0.008 0.000 0.924 53 R CB 1.263 31.576 30.300 0.021 0.000 1.162 53 R HN 0.175 nan 8.270 nan 0.000 0.465 54 K N 0.134 120.533 120.400 -0.003 0.000 2.334 54 K HA 0.104 4.426 4.320 0.002 0.000 0.195 54 K C 0.128 176.726 176.600 -0.002 0.000 1.045 54 K CA 0.609 56.891 56.287 -0.007 0.000 1.004 54 K CB 0.708 33.203 32.500 -0.009 0.000 0.837 54 K HN 0.393 nan 8.250 nan 0.000 0.510 55 T N 1.748 116.304 114.554 0.003 0.000 2.799 55 T HA 0.251 4.603 4.350 0.002 0.000 0.286 55 T C -0.347 174.361 174.700 0.013 0.000 0.973 55 T CA -0.485 61.618 62.100 0.005 0.000 1.035 55 T CB 1.904 70.774 68.868 0.004 0.000 0.932 55 T HN -0.243 nan 8.240 nan 0.000 0.469 56 V N 5.285 125.208 119.914 0.013 0.000 2.432 56 V HA 0.326 4.447 4.120 0.002 0.000 0.275 56 V C 0.457 176.560 176.094 0.015 0.000 1.043 56 V CA -0.421 61.893 62.300 0.023 0.000 0.925 56 V CB 0.813 32.650 31.823 0.023 0.000 0.985 56 V HN 0.751 nan 8.190 nan 0.000 0.466 57 K N 2.980 123.389 120.400 0.016 0.000 2.245 57 K HA 0.516 4.838 4.320 0.002 0.000 0.234 57 K C 0.914 177.511 176.600 -0.005 0.000 1.021 57 K CA -0.904 55.385 56.287 0.004 0.000 0.898 57 K CB 1.636 34.137 32.500 0.001 0.000 1.163 57 K HN 0.226 nan 8.250 nan 0.000 0.459 58 V N 1.719 121.626 119.914 -0.013 0.000 2.380 58 V HA -0.290 3.832 4.120 0.002 0.000 0.251 58 V C 2.272 178.344 176.094 -0.036 0.000 1.063 58 V CA 2.216 64.503 62.300 -0.021 0.000 1.055 58 V CB -1.029 30.782 31.823 -0.020 0.000 0.657 58 V HN 0.854 nan 8.190 nan 0.000 0.455 59 E N 0.150 120.324 120.200 -0.044 0.000 2.110 59 E HA -0.257 4.094 4.350 0.002 0.000 0.193 59 E C 1.608 178.136 176.600 -0.120 0.000 0.988 59 E CA 1.658 58.010 56.400 -0.079 0.000 0.804 59 E CB -0.480 29.177 29.700 -0.072 0.000 0.745 59 E HN 0.606 nan 8.360 nan 0.000 0.458 60 D N 1.404 121.767 120.400 -0.062 0.000 2.097 60 D HA -0.119 4.522 4.640 0.002 0.000 0.197 60 D C 2.170 178.468 176.300 -0.003 0.000 0.984 60 D CA 0.860 54.849 54.000 -0.018 0.000 0.826 60 D CB -0.094 40.768 40.800 0.103 0.000 0.973 60 D HN 0.202 nan 8.370 nan 0.000 0.460 61 I N 1.570 122.137 120.570 -0.004 0.000 2.163 61 I HA -0.232 3.939 4.170 0.002 0.000 0.243 61 I C 2.268 178.366 176.117 -0.033 0.000 1.085 61 I CA 1.196 62.492 61.300 -0.008 0.000 1.347 61 I CB -0.761 37.228 38.000 -0.017 0.000 1.044 61 I HN 0.013 nan 8.210 nan 0.000 0.408 62 K N 0.582 120.947 120.400 -0.058 0.000 2.009 62 K HA -0.170 4.152 4.320 0.002 0.000 0.210 62 K C 2.182 178.729 176.600 -0.087 0.000 1.049 62 K CA 1.278 57.526 56.287 -0.065 0.000 0.929 62 K CB -0.310 32.146 32.500 -0.072 0.000 0.714 62 K HN 0.256 nan 8.250 nan 0.000 0.440 63 L N 0.424 121.540 121.223 -0.179 0.000 2.046 63 L HA -0.203 4.139 4.340 0.002 0.000 0.208 63 L C 2.608 179.447 176.870 -0.052 0.000 1.077 63 L CA 1.128 55.809 54.840 -0.265 0.000 0.747 63 L CB -0.610 40.973 42.059 -0.792 0.000 0.896 63 L HN 0.252 nan 8.230 nan 0.000 0.432 64 A N 0.302 123.158 122.820 0.060 0.000 1.902 64 A HA -0.177 4.144 4.320 0.002 0.000 0.217 64 A C 2.196 179.814 177.584 0.057 0.000 1.181 64 A CA 1.532 53.673 52.037 0.175 0.000 0.623 64 A CB -0.626 18.462 19.000 0.147 0.000 0.818 64 A HN 0.360 nan 8.150 nan 0.000 0.443 65 I N -1.114 119.458 120.570 0.003 0.000 2.315 65 I HA -0.138 4.033 4.170 0.002 0.000 0.248 65 I C 0.845 176.987 176.117 0.042 0.000 1.117 65 I CA 1.036 62.332 61.300 -0.006 0.000 1.404 65 I CB -0.054 37.939 38.000 -0.012 0.000 1.071 65 I HN 0.009 nan 8.210 nan 0.000 0.419 66 K N 1.671 122.089 120.400 0.029 0.000 3.192 66 K HA 0.130 4.452 4.320 0.002 0.000 0.269 66 K C -0.067 176.566 176.600 0.055 0.000 1.270 66 K CA -0.164 56.144 56.287 0.035 0.000 1.249 66 K CB -0.214 32.289 32.500 0.005 0.000 1.528 66 K HN 0.302 nan 8.250 nan 0.000 0.360 67 S N 0.000 115.749 115.700 0.082 0.000 2.498 67 S HA 0.000 4.471 4.470 0.002 0.000 0.327 67 S CA 0.000 58.257 58.200 0.095 0.000 1.107 67 S CB 0.000 63.274 63.200 0.123 0.000 0.593 67 S HN 0.000 nan 8.310 nan 0.000 0.517