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_B 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 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.903 174.900 0.006 0.000 0.946 2 G CA 0.000 45.105 45.100 0.009 0.000 0.502 3 E N -0.609 119.594 120.200 0.005 0.000 3.777 3 E HA 0.286 4.637 4.350 0.001 0.000 0.247 3 E C 0.543 177.145 176.600 0.004 0.000 1.256 3 E CA -0.135 56.266 56.400 0.002 0.000 1.786 3 E CB 0.186 29.885 29.700 -0.002 0.000 1.722 3 E HN 0.286 nan 8.360 nan 0.000 0.810 4 L N 5.440 126.665 121.223 0.005 0.000 2.455 4 L HA 0.172 4.513 4.340 0.001 0.000 0.272 4 L C -1.821 175.055 176.870 0.011 0.000 1.174 4 L CA -1.264 53.580 54.840 0.007 0.000 0.869 4 L CB -0.205 41.860 42.059 0.009 0.000 1.130 4 L HN 0.026 nan 8.230 nan 0.000 0.474 5 P HA 0.118 nan 4.420 nan 0.000 0.274 5 P C 0.616 177.925 177.300 0.015 0.000 1.231 5 P CA -0.501 62.606 63.100 0.012 0.000 0.790 5 P CB 1.354 33.060 31.700 0.010 0.000 0.951 6 I N 1.407 121.986 120.570 0.015 0.000 2.233 6 I HA -0.158 4.012 4.170 0.001 0.000 0.243 6 I C 2.467 178.594 176.117 0.016 0.000 1.093 6 I CA 1.447 62.758 61.300 0.018 0.000 1.380 6 I CB -2.357 35.653 38.000 0.016 0.000 1.067 6 I HN 0.361 nan 8.210 nan 0.000 0.413 7 A N 2.149 124.977 122.820 0.013 0.000 1.884 7 A HA -0.182 4.138 4.320 0.001 0.000 0.219 7 A C 0.318 177.910 177.584 0.013 0.000 1.197 7 A CA 2.266 54.311 52.037 0.012 0.000 0.637 7 A CB -2.205 16.801 19.000 0.010 0.000 0.827 7 A HN 0.301 nan 8.150 nan 0.000 0.450 8 P HA -0.105 nan 4.420 nan 0.000 0.215 8 P C 1.634 178.944 177.300 0.018 0.000 1.153 8 P CA 1.427 64.536 63.100 0.014 0.000 0.853 8 P CB -0.146 31.562 31.700 0.014 0.000 0.788 9 V N 0.482 120.409 119.914 0.021 0.000 2.295 9 V HA -0.252 3.869 4.120 0.001 0.000 0.246 9 V C 2.311 178.419 176.094 0.023 0.000 1.049 9 V CA 2.257 64.573 62.300 0.027 0.000 1.024 9 V CB -1.257 30.586 31.823 0.033 0.000 0.648 9 V HN 0.180 nan 8.190 nan 0.000 0.447 10 D N 0.290 120.702 120.400 0.020 0.000 2.116 10 D HA -0.219 4.422 4.640 0.001 0.000 0.193 10 D C 2.376 178.684 176.300 0.014 0.000 0.998 10 D CA 1.612 55.621 54.000 0.016 0.000 0.836 10 D CB -0.147 40.661 40.800 0.013 0.000 0.951 10 D HN 0.347 nan 8.370 nan 0.000 0.449 11 R N -0.321 120.187 120.500 0.013 0.000 2.096 11 R HA -0.066 4.274 4.340 0.001 0.000 0.235 11 R C 2.674 178.982 176.300 0.013 0.000 1.127 11 R CA 0.641 56.748 56.100 0.012 0.000 0.968 11 R CB -0.267 30.040 30.300 0.011 0.000 0.861 11 R HN 0.318 nan 8.270 nan 0.000 0.440 12 L N 0.344 121.577 121.223 0.016 0.000 2.093 12 L HA -0.158 4.183 4.340 0.001 0.000 0.208 12 L C 2.345 179.225 176.870 0.016 0.000 1.085 12 L CA 1.125 55.976 54.840 0.018 0.000 0.755 12 L CB -0.364 41.709 42.059 0.023 0.000 0.904 12 L HN 0.163 nan 8.230 nan 0.000 0.435 13 I N -0.424 120.155 120.570 0.017 0.000 2.208 13 I HA -0.302 3.869 4.170 0.001 0.000 0.245 13 I C 2.738 178.861 176.117 0.010 0.000 1.097 13 I CA 1.335 62.643 61.300 0.013 0.000 1.363 13 I CB -0.363 37.645 38.000 0.013 0.000 1.051 13 I HN 0.221 nan 8.210 nan 0.000 0.413 14 R N 1.053 121.559 120.500 0.009 0.000 2.081 14 R HA -0.133 4.208 4.340 0.001 0.000 0.235 14 R C 2.161 178.466 176.300 0.007 0.000 1.131 14 R CA 1.165 57.270 56.100 0.007 0.000 0.960 14 R CB -0.291 30.014 30.300 0.007 0.000 0.856 14 R HN 0.342 nan 8.270 nan 0.000 0.436 15 K N 0.269 120.674 120.400 0.008 0.000 2.442 15 K HA -0.028 4.293 4.320 0.001 0.000 0.198 15 K C 1.658 178.263 176.600 0.008 0.000 1.042 15 K CA 0.933 57.225 56.287 0.008 0.000 0.958 15 K CB 0.129 32.635 32.500 0.009 0.000 0.766 15 K HN 0.166 nan 8.250 nan 0.000 0.474 16 A N 0.219 123.044 122.820 0.008 0.000 2.218 16 A HA 0.209 4.530 4.320 0.001 0.000 0.209 16 A C 1.396 178.983 177.584 0.005 0.000 1.168 16 A CA 0.900 52.941 52.037 0.007 0.000 0.804 16 A CB 0.165 19.169 19.000 0.008 0.000 0.834 16 A HN 0.377 nan 8.150 nan 0.000 0.482 17 G N -2.394 106.408 108.800 0.004 0.000 2.273 17 G HA2 0.229 4.189 3.960 0.001 0.000 0.162 17 G HA3 0.229 4.189 3.960 0.001 0.000 0.162 17 G C 0.298 175.200 174.900 0.002 0.000 1.006 17 G CA -0.050 45.052 45.100 0.003 0.000 0.704 17 G HN 1.332 nan 8.290 nan 0.000 0.487 18 A N 0.504 123.326 122.820 0.003 0.000 2.409 18 A HA 0.670 4.990 4.320 0.001 0.000 0.267 18 A C 1.063 178.649 177.584 0.003 0.000 1.127 18 A CA 0.814 52.853 52.037 0.003 0.000 0.795 18 A CB 0.301 19.303 19.000 0.004 0.000 1.061 18 A HN 0.409 nan 8.150 nan 0.000 0.502 19 E N 1.554 121.755 120.200 0.002 0.000 2.122 19 E HA -0.017 4.333 4.350 0.001 0.000 0.190 19 E C 0.275 176.876 176.600 0.002 0.000 0.977 19 E CA 0.761 57.162 56.400 0.002 0.000 0.820 19 E CB 0.201 29.902 29.700 0.001 0.000 0.770 19 E HN 0.687 nan 8.360 nan 0.000 0.462 20 R N 0.046 120.548 120.500 0.002 0.000 2.698 20 R HA 0.514 4.855 4.340 0.001 0.000 0.275 20 R C -1.501 174.801 176.300 0.003 0.000 1.001 20 R CA -0.572 55.529 56.100 0.003 0.000 0.896 20 R CB 2.781 33.082 30.300 0.002 0.000 1.218 20 R HN -0.169 nan 8.270 nan 0.000 0.462 21 V N 1.513 121.429 119.914 0.004 0.000 2.623 21 V HA 0.254 4.374 4.120 0.001 0.000 0.304 21 V C -0.169 175.928 176.094 0.005 0.000 1.054 21 V CA -0.932 61.371 62.300 0.005 0.000 0.882 21 V CB 1.945 33.772 31.823 0.007 0.000 1.002 21 V HN 0.952 nan 8.190 nan 0.000 0.424 22 S N 2.091 117.794 115.700 0.004 0.000 2.549 22 S HA 0.172 4.642 4.470 0.001 0.000 0.279 22 S C 1.182 175.786 174.600 0.007 0.000 1.321 22 S CA 0.324 58.527 58.200 0.004 0.000 1.054 22 S CB 1.321 64.523 63.200 0.003 0.000 0.899 22 S HN 1.024 nan 8.310 nan 0.000 0.497 23 E N 2.837 123.041 120.200 0.007 0.000 2.086 23 E HA -0.305 4.046 4.350 0.001 0.000 0.200 23 E C 1.681 178.287 176.600 0.011 0.000 1.012 23 E CA 1.979 58.384 56.400 0.009 0.000 0.812 23 E CB -0.493 29.211 29.700 0.008 0.000 0.743 23 E HN 0.720 nan 8.360 nan 0.000 0.453 24 Q N 0.073 119.878 119.800 0.009 0.000 2.096 24 Q HA -0.118 4.222 4.340 0.001 0.000 0.204 24 Q C 2.316 178.323 176.000 0.012 0.000 0.982 24 Q CA 1.820 57.630 55.803 0.011 0.000 0.850 24 Q CB -0.632 28.111 28.738 0.008 0.000 0.901 24 Q HN 0.508 nan 8.270 nan 0.000 0.422 25 A N 1.074 123.900 122.820 0.009 0.000 1.865 25 A HA -0.183 4.137 4.320 0.001 0.000 0.217 25 A C 2.336 179.930 177.584 0.017 0.000 1.191 25 A CA 2.330 54.373 52.037 0.009 0.000 0.623 25 A CB -0.852 18.151 19.000 0.005 0.000 0.826 25 A HN 0.403 nan 8.150 nan 0.000 0.444 26 A N -0.470 122.360 122.820 0.017 0.000 1.902 26 A HA -0.177 4.143 4.320 0.001 0.000 0.217 26 A C 2.149 179.751 177.584 0.029 0.000 1.181 26 A CA 2.087 54.137 52.037 0.023 0.000 0.623 26 A CB -0.482 18.529 19.000 0.019 0.000 0.818 26 A HN 0.595 nan 8.150 nan 0.000 0.443 27 K N -0.256 120.159 120.400 0.026 0.000 2.026 27 K HA -0.113 4.208 4.320 0.001 0.000 0.208 27 K C 1.803 178.427 176.600 0.040 0.000 1.048 27 K CA 1.766 58.071 56.287 0.029 0.000 0.929 27 K CB -0.314 32.200 32.500 0.023 0.000 0.713 27 K HN 0.213 nan 8.250 nan 0.000 0.439 28 V N 1.639 121.577 119.914 0.039 0.000 2.407 28 V HA -0.236 3.885 4.120 0.001 0.000 0.248 28 V C 2.282 178.427 176.094 0.085 0.000 1.055 28 V CA 1.434 63.765 62.300 0.052 0.000 1.049 28 V CB -0.410 31.432 31.823 0.031 0.000 0.662 28 V HN 0.374 nan 8.190 nan 0.000 0.455 29 L N 0.821 122.089 121.223 0.076 0.000 2.093 29 L HA -0.002 4.338 4.340 0.001 0.000 0.208 29 L C 2.419 179.366 176.870 0.129 0.000 1.085 29 L CA 2.224 57.133 54.840 0.114 0.000 0.755 29 L CB -0.973 41.132 42.059 0.076 0.000 0.904 29 L HN 0.216 nan 8.230 nan 0.000 0.435 30 A N -0.735 122.134 122.820 0.081 0.000 1.933 30 A HA -0.196 4.124 4.320 0.001 0.000 0.218 30 A C 2.129 179.748 177.584 0.058 0.000 1.175 30 A CA 1.706 53.779 52.037 0.060 0.000 0.628 30 A CB -0.521 18.504 19.000 0.041 0.000 0.814 30 A HN 0.612 nan 8.150 nan 0.000 0.444 31 E N -1.714 118.529 120.200 0.072 0.000 2.107 31 E HA -0.178 4.172 4.350 0.001 0.000 0.191 31 E C 1.859 178.511 176.600 0.087 0.000 0.982 31 E CA 1.320 57.761 56.400 0.067 0.000 0.809 31 E CB -0.326 29.415 29.700 0.068 0.000 0.756 31 E HN 0.837 nan 8.360 nan 0.000 0.459 32 Y N 1.600 121.918 120.300 0.029 0.000 2.200 32 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 32 Y C 1.959 177.903 175.900 0.073 0.000 1.137 32 Y CA 1.185 59.306 58.100 0.034 0.000 1.163 32 Y CB -0.022 38.440 38.460 0.004 0.000 0.988 32 Y HN -0.074 nan 8.280 nan 0.000 0.518 33 L N 0.368 121.515 121.223 -0.127 0.000 2.131 33 L HA -0.202 4.138 4.340 0.001 0.000 0.210 33 L C 2.541 179.354 176.870 -0.095 0.000 1.092 33 L CA 1.756 56.518 54.840 -0.129 0.000 0.759 33 L CB -0.562 41.507 42.059 0.017 0.000 0.903 33 L HN 0.365 nan 8.230 nan 0.000 0.435 34 E N 0.503 120.667 120.200 -0.060 0.000 2.047 34 E HA -0.281 4.069 4.350 0.001 0.000 0.191 34 E C 2.097 178.663 176.600 -0.057 0.000 0.987 34 E CA 1.314 57.690 56.400 -0.040 0.000 0.799 34 E CB 0.069 29.763 29.700 -0.011 0.000 0.752 34 E HN 0.498 nan 8.360 nan 0.000 0.449 35 E N -0.410 119.747 120.200 -0.072 0.000 2.110 35 E HA -0.240 4.110 4.350 0.001 0.000 0.193 35 E C 1.952 178.519 176.600 -0.056 0.000 0.988 35 E CA 1.044 57.414 56.400 -0.050 0.000 0.804 35 E CB -0.325 29.368 29.700 -0.012 0.000 0.745 35 E HN 0.473 nan 8.360 nan 0.000 0.458 36 Y N 0.326 120.420 120.300 -0.344 0.000 2.200 36 Y HA -0.121 4.429 4.550 -0.001 0.000 0.290 36 Y C 2.263 178.069 175.900 -0.157 0.000 1.137 36 Y CA 1.280 59.196 58.100 -0.306 0.000 1.163 36 Y CB -0.108 38.038 38.460 -0.523 0.000 0.988 36 Y HN 0.197 nan 8.280 nan 0.000 0.518 37 A N 0.665 123.371 122.820 -0.189 0.000 1.902 37 A HA -0.185 4.136 4.320 0.001 0.000 0.217 37 A C 2.143 179.626 177.584 -0.167 0.000 1.181 37 A CA 1.878 53.785 52.037 -0.217 0.000 0.623 37 A CB -1.047 17.887 19.000 -0.110 0.000 0.818 37 A HN 0.600 nan 8.150 nan 0.000 0.443 38 I N -0.274 120.232 120.570 -0.106 0.000 2.179 38 I HA -0.282 3.888 4.170 0.001 0.000 0.242 38 I C 2.482 178.555 176.117 -0.075 0.000 1.088 38 I CA 1.726 62.984 61.300 -0.070 0.000 1.357 38 I CB -0.612 37.364 38.000 -0.040 0.000 1.051 38 I HN 0.458 nan 8.210 nan 0.000 0.409 39 E N 1.173 121.324 120.200 -0.081 0.000 2.058 39 E HA -0.224 4.126 4.350 0.001 0.000 0.194 39 E C 2.274 178.815 176.600 -0.098 0.000 0.997 39 E CA 1.451 57.816 56.400 -0.059 0.000 0.801 39 E CB -0.205 29.491 29.700 -0.007 0.000 0.746 39 E HN 0.501 nan 8.360 nan 0.000 0.450 40 I N 1.327 121.772 120.570 -0.209 0.000 2.226 40 I HA -0.266 3.904 4.170 0.001 0.000 0.245 40 I C 2.616 178.681 176.117 -0.087 0.000 1.100 40 I CA 0.944 62.127 61.300 -0.195 0.000 1.374 40 I CB -0.418 37.371 38.000 -0.352 0.000 1.057 40 I HN 0.092 nan 8.210 nan 0.000 0.413 41 A N 0.988 123.755 122.820 -0.088 0.000 1.902 41 A HA -0.220 4.100 4.320 0.001 0.000 0.217 41 A C 2.319 179.894 177.584 -0.016 0.000 1.181 41 A CA 1.612 53.624 52.037 -0.041 0.000 0.623 41 A CB -0.457 18.515 19.000 -0.047 0.000 0.818 41 A HN 0.321 nan 8.150 nan 0.000 0.443 42 K N -0.123 120.261 120.400 -0.027 0.000 2.103 42 K HA -0.162 4.159 4.320 0.001 0.000 0.207 42 K C 1.996 178.579 176.600 -0.028 0.000 1.048 42 K CA 1.727 57.999 56.287 -0.024 0.000 0.930 42 K CB -0.157 32.327 32.500 -0.027 0.000 0.716 42 K HN 0.475 nan 8.250 nan 0.000 0.444 43 K N 0.272 120.661 120.400 -0.019 0.000 2.103 43 K HA -0.050 4.270 4.320 0.001 0.000 0.204 43 K C 2.188 178.828 176.600 0.065 0.000 1.052 43 K CA 1.063 57.328 56.287 -0.036 0.000 0.945 43 K CB -0.067 32.465 32.500 0.053 0.000 0.722 43 K HN 0.099 nan 8.250 nan 0.000 0.443 44 A N 1.113 124.024 122.820 0.152 0.000 1.933 44 A HA -0.106 4.215 4.320 0.001 0.000 0.218 44 A C 2.347 180.028 177.584 0.162 0.000 1.175 44 A CA 1.244 53.419 52.037 0.230 0.000 0.628 44 A CB -0.587 18.476 19.000 0.105 0.000 0.814 44 A HN 0.065 nan 8.150 nan 0.000 0.444 45 V N -0.118 119.835 119.914 0.066 0.000 2.515 45 V HA -0.245 3.876 4.120 0.001 0.000 0.250 45 V C 2.388 178.501 176.094 0.032 0.000 1.058 45 V CA 2.234 64.556 62.300 0.037 0.000 1.064 45 V CB -0.699 31.127 31.823 0.005 0.000 0.675 45 V HN 0.638 nan 8.190 nan 0.000 0.461 46 E N -0.382 119.810 120.200 -0.014 0.000 2.031 46 E HA -0.187 4.164 4.350 0.001 0.000 0.193 46 E C 2.078 178.714 176.600 0.060 0.000 0.994 46 E CA 1.587 57.973 56.400 -0.024 0.000 0.800 46 E CB -0.243 29.339 29.700 -0.196 0.000 0.752 46 E HN 0.620 nan 8.360 nan 0.000 0.447 47 F N 0.859 120.870 119.950 0.102 0.000 2.095 47 F HA -0.261 4.267 4.527 0.002 0.000 0.298 47 F C 2.448 178.299 175.800 0.085 0.000 1.104 47 F CA 0.934 58.984 58.000 0.083 0.000 1.232 47 F CB -0.434 38.584 39.000 0.030 0.000 0.987 47 F HN 0.068 nan 8.300 nan 0.000 0.475 48 A N 0.203 123.164 122.820 0.234 0.000 1.883 48 A HA -0.230 4.091 4.320 0.001 0.000 0.217 48 A C 2.378 180.004 177.584 0.071 0.000 1.186 48 A CA 1.744 53.856 52.037 0.126 0.000 0.624 48 A CB -0.768 18.281 19.000 0.082 0.000 0.822 48 A HN 0.274 nan 8.150 nan 0.000 0.444 49 R N -0.592 119.926 120.500 0.030 0.000 2.083 49 R HA -0.178 4.162 4.340 0.001 0.000 0.237 49 R C 1.843 178.064 176.300 -0.132 0.000 1.137 49 R CA 2.034 58.085 56.100 -0.081 0.000 0.951 49 R CB -0.800 29.400 30.300 -0.167 0.000 0.851 49 R HN 0.731 nan 8.270 nan 0.000 0.434 50 H N -0.469 118.606 119.070 0.008 0.000 2.521 50 H HA 0.004 4.561 4.556 0.001 0.000 0.286 50 H C 1.456 176.803 175.328 0.032 0.000 1.034 50 H CA 1.108 57.164 56.048 0.013 0.000 1.278 50 H CB 0.174 29.939 29.762 0.006 0.000 1.386 50 H HN 0.344 nan 8.280 nan 0.000 0.567 51 A N 0.101 123.000 122.820 0.131 0.000 2.251 51 A HA 0.293 4.613 4.320 0.001 0.000 0.209 51 A C 2.026 179.637 177.584 0.045 0.000 1.187 51 A CA 0.800 52.892 52.037 0.092 0.000 0.823 51 A CB -0.159 18.898 19.000 0.096 0.000 0.846 51 A HN 0.458 nan 8.150 nan 0.000 0.486 52 G N -0.673 108.139 108.800 0.019 0.000 2.162 52 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 52 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 52 G C 0.309 175.207 174.900 -0.002 0.000 0.976 52 G CA 0.434 45.532 45.100 -0.004 0.000 0.655 52 G HN 0.628 nan 8.290 nan 0.000 0.533 53 R N -0.599 119.907 120.500 0.009 0.000 2.486 53 R HA 0.577 4.917 4.340 0.001 0.000 0.286 53 R C 0.766 177.067 176.300 0.003 0.000 0.999 53 R CA -0.441 55.664 56.100 0.009 0.000 0.993 53 R CB 0.834 31.146 30.300 0.020 0.000 1.084 53 R HN 0.142 nan 8.270 nan 0.000 0.487 54 K N -0.140 120.260 120.400 -0.000 0.000 2.354 54 K HA 0.109 4.429 4.320 0.001 0.000 0.194 54 K C -0.092 176.509 176.600 0.002 0.000 1.038 54 K CA 0.438 56.722 56.287 -0.004 0.000 1.052 54 K CB 0.955 33.450 32.500 -0.007 0.000 0.861 54 K HN 0.373 nan 8.250 nan 0.000 0.535 55 T N 1.385 115.943 114.554 0.006 0.000 2.749 55 T HA 0.275 4.626 4.350 0.001 0.000 0.287 55 T C -0.377 174.331 174.700 0.014 0.000 0.970 55 T CA -0.593 61.511 62.100 0.007 0.000 0.980 55 T CB 1.627 70.497 68.868 0.004 0.000 0.924 55 T HN -0.240 nan 8.240 nan 0.000 0.456 56 V N 5.367 125.290 119.914 0.015 0.000 2.508 56 V HA 0.226 4.347 4.120 0.001 0.000 0.281 56 V C 0.601 176.703 176.094 0.013 0.000 1.041 56 V CA 0.080 62.394 62.300 0.023 0.000 1.016 56 V CB 0.574 32.411 31.823 0.022 0.000 0.984 56 V HN 0.738 nan 8.190 nan 0.000 0.478 57 K N 3.140 123.548 120.400 0.014 0.000 2.393 57 K HA 0.497 4.818 4.320 0.001 0.000 0.241 57 K C 0.895 177.489 176.600 -0.010 0.000 1.055 57 K CA -0.897 55.391 56.287 0.001 0.000 0.951 57 K CB 1.569 34.069 32.500 -0.001 0.000 1.285 57 K HN 0.248 nan 8.250 nan 0.000 0.500 58 V N 1.831 121.734 119.914 -0.018 0.000 2.343 58 V HA -0.251 3.869 4.120 0.001 0.000 0.247 58 V C 2.333 178.400 176.094 -0.046 0.000 1.051 58 V CA 2.081 64.364 62.300 -0.027 0.000 1.036 58 V CB -0.828 30.980 31.823 -0.025 0.000 0.654 58 V HN 0.853 nan 8.190 nan 0.000 0.451 59 E N 0.171 120.340 120.200 -0.051 0.000 2.118 59 E HA -0.283 4.067 4.350 0.001 0.000 0.195 59 E C 1.513 178.032 176.600 -0.136 0.000 0.992 59 E CA 1.809 58.158 56.400 -0.085 0.000 0.804 59 E CB -0.489 29.169 29.700 -0.070 0.000 0.741 59 E HN 0.611 nan 8.360 nan 0.000 0.458 60 D N 1.292 121.641 120.400 -0.085 0.000 2.103 60 D HA -0.083 4.557 4.640 0.001 0.000 0.199 60 D C 2.204 178.465 176.300 -0.066 0.000 0.978 60 D CA 0.749 54.706 54.000 -0.072 0.000 0.829 60 D CB -0.062 40.776 40.800 0.063 0.000 0.981 60 D HN 0.220 nan 8.370 nan 0.000 0.464 61 I N 1.551 122.098 120.570 -0.039 0.000 2.226 61 I HA -0.198 3.972 4.170 0.001 0.000 0.245 61 I C 2.229 178.308 176.117 -0.063 0.000 1.100 61 I CA 1.004 62.284 61.300 -0.034 0.000 1.374 61 I CB -0.675 37.306 38.000 -0.031 0.000 1.057 61 I HN -0.046 nan 8.210 nan 0.000 0.413 62 K N 0.844 121.193 120.400 -0.084 0.000 2.063 62 K HA -0.117 4.204 4.320 0.001 0.000 0.208 62 K C 2.192 178.718 176.600 -0.123 0.000 1.048 62 K CA 1.209 57.443 56.287 -0.089 0.000 0.928 62 K CB -0.657 31.790 32.500 -0.089 0.000 0.713 62 K HN 0.358 nan 8.250 nan 0.000 0.442 63 L N 0.273 121.358 121.223 -0.230 0.000 2.109 63 L HA -0.093 4.248 4.340 0.001 0.000 0.207 63 L C 2.551 179.334 176.870 -0.144 0.000 1.086 63 L CA 0.994 55.632 54.840 -0.337 0.000 0.760 63 L CB -0.568 40.967 42.059 -0.872 0.000 0.910 63 L HN 0.092 nan 8.230 nan 0.000 0.437 64 A N 0.329 123.130 122.820 -0.032 0.000 1.930 64 A HA -0.148 4.172 4.320 0.001 0.000 0.217 64 A C 2.205 179.808 177.584 0.031 0.000 1.175 64 A CA 1.281 53.398 52.037 0.134 0.000 0.627 64 A CB -0.556 18.523 19.000 0.133 0.000 0.815 64 A HN 0.335 nan 8.150 nan 0.000 0.443 65 I N 0.057 120.615 120.570 -0.019 0.000 2.226 65 I HA -0.199 3.972 4.170 0.001 0.000 0.245 65 I C 0.762 176.894 176.117 0.024 0.000 1.100 65 I CA 1.241 62.529 61.300 -0.020 0.000 1.374 65 I CB -0.138 37.849 38.000 -0.021 0.000 1.057 65 I HN 0.300 nan 8.210 nan 0.000 0.413 66 K N 1.960 122.367 120.400 0.013 0.000 2.765 66 K HA 0.253 4.573 4.320 0.001 0.000 0.246 66 K C -0.148 176.479 176.600 0.044 0.000 1.254 66 K CA -0.128 56.175 56.287 0.027 0.000 1.219 66 K CB 0.050 32.553 32.500 0.005 0.000 1.747 66 K HN 0.201 nan 8.250 nan 0.000 0.372 67 S N 0.000 115.742 115.700 0.070 0.000 2.498 67 S HA 0.000 4.470 4.470 0.001 0.000 0.327 67 S CA 0.000 58.252 58.200 0.087 0.000 1.107 67 S CB 0.000 63.269 63.200 0.115 0.000 0.593 67 S HN 0.000 nan 8.310 nan 0.000 0.517