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 1gtn_1_O DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.726 174.700 0.044 0.000 0.000 5 T CA 0.000 62.121 62.100 0.034 0.000 0.000 5 T CB 0.000 68.880 68.868 0.020 0.000 0.000 6 N N 1.258 119.988 118.700 0.050 0.000 2.378 6 N HA 0.349 5.089 4.740 -0.001 0.000 0.243 6 N C -0.299 175.264 175.510 0.089 0.000 1.137 6 N CA -0.261 52.828 53.050 0.065 0.000 0.862 6 N CB 0.322 38.840 38.487 0.052 0.000 1.116 6 N HN 0.274 nan 8.380 nan 0.000 0.499 7 S N 0.043 115.807 115.700 0.107 0.000 2.603 7 S HA 0.044 4.513 4.470 -0.001 0.000 0.268 7 S C -0.088 174.618 174.600 0.178 0.000 1.317 7 S CA -0.510 57.772 58.200 0.137 0.000 1.012 7 S CB 0.955 64.254 63.200 0.165 0.000 0.926 7 S HN 0.269 nan 8.310 nan 0.000 0.539 8 D N 0.950 121.451 120.400 0.169 0.000 2.478 8 D HA 0.206 4.846 4.640 -0.001 0.000 0.234 8 D C -0.404 175.991 176.300 0.157 0.000 1.154 8 D CA 0.633 54.703 54.000 0.117 0.000 0.874 8 D CB 0.203 41.070 40.800 0.112 0.000 1.198 8 D HN 0.363 nan 8.370 nan 0.000 0.455 9 F N -0.178 119.764 119.950 -0.014 0.000 2.620 9 F HA 0.604 5.131 4.527 -0.000 0.000 0.320 9 F C -0.812 174.910 175.800 -0.131 0.000 1.069 9 F CA -1.247 56.680 58.000 -0.121 0.000 0.953 9 F CB 0.818 39.764 39.000 -0.091 0.000 1.322 9 F HN 0.091 nan 8.300 nan 0.000 0.479 10 V N 0.100 120.026 119.914 0.020 0.000 2.667 10 V HA 0.864 4.983 4.120 -0.001 0.000 0.308 10 V C -1.041 175.139 176.094 0.144 0.000 1.048 10 V CA -1.030 61.253 62.300 -0.028 0.000 0.928 10 V CB 1.274 33.028 31.823 -0.115 0.000 1.004 10 V HN 0.842 nan 8.190 nan 0.000 0.444 11 V N 4.989 124.958 119.914 0.090 0.000 2.417 11 V HA 0.601 4.720 4.120 -0.001 0.000 0.291 11 V C -0.257 175.845 176.094 0.014 0.000 1.024 11 V CA -0.257 62.099 62.300 0.094 0.000 0.861 11 V CB 1.249 33.151 31.823 0.131 0.000 0.985 11 V HN 0.827 nan 8.190 nan 0.000 0.436 12 I N 4.673 125.258 120.570 0.024 0.000 2.478 12 I HA 0.477 4.647 4.170 -0.001 0.000 0.287 12 I C -0.432 175.714 176.117 0.050 0.000 1.042 12 I CA -0.454 60.855 61.300 0.014 0.000 1.067 12 I CB 1.959 39.953 38.000 -0.010 0.000 1.233 12 I HN 0.547 nan 8.210 nan 0.000 0.431 13 K N 5.837 126.296 120.400 0.097 0.000 2.358 13 K HA 0.787 5.106 4.320 -0.001 0.000 0.260 13 K C -0.598 176.053 176.600 0.084 0.000 0.956 13 K CA -0.506 55.842 56.287 0.102 0.000 0.834 13 K CB 1.645 34.238 32.500 0.155 0.000 1.102 13 K HN 0.699 nan 8.250 nan 0.000 0.431 14 A N 5.123 127.969 122.820 0.045 0.000 2.454 14 A HA 0.221 4.540 4.320 -0.001 0.000 0.260 14 A C 0.526 178.128 177.584 0.031 0.000 1.106 14 A CA -0.325 51.730 52.037 0.031 0.000 0.780 14 A CB -0.068 18.939 19.000 0.013 0.000 1.044 14 A HN 0.934 nan 8.150 nan 0.000 0.498 15 L N 1.509 122.752 121.223 0.033 0.000 2.607 15 L HA 0.211 4.550 4.340 -0.001 0.000 0.228 15 L C 0.814 177.691 176.870 0.011 0.000 1.123 15 L CA 0.301 55.155 54.840 0.022 0.000 0.890 15 L CB -0.460 41.617 42.059 0.030 0.000 1.103 15 L HN 0.940 nan 8.230 nan 0.000 0.468 16 E N -2.239 117.967 120.200 0.010 0.000 2.430 16 E HA 0.276 4.626 4.350 -0.001 0.000 0.279 16 E C -1.498 175.103 176.600 0.002 0.000 1.003 16 E CA -0.978 55.425 56.400 0.005 0.000 0.801 16 E CB 1.169 30.872 29.700 0.005 0.000 1.313 16 E HN -0.222 nan 8.360 nan 0.000 0.459 17 D N 0.110 120.511 120.400 0.000 0.000 2.382 17 D HA 0.312 4.952 4.640 -0.001 0.000 0.240 17 D C 0.855 177.152 176.300 -0.004 0.000 1.146 17 D CA 1.705 55.704 54.000 -0.002 0.000 0.897 17 D CB 1.054 41.853 40.800 -0.002 0.000 1.197 17 D HN 0.846 nan 8.370 nan 0.000 0.432 18 G N 0.504 109.300 108.800 -0.008 0.000 2.198 18 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.257 18 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.257 18 G C 0.280 175.170 174.900 -0.017 0.000 1.042 18 G CA 0.065 45.157 45.100 -0.013 0.000 0.791 18 G HN 0.429 nan 8.290 nan 0.000 0.502 19 V N 0.530 120.433 119.914 -0.018 0.000 2.811 19 V HA 0.270 4.389 4.120 -0.001 0.000 0.302 19 V C 0.767 176.834 176.094 -0.045 0.000 1.063 19 V CA -0.247 62.038 62.300 -0.025 0.000 1.088 19 V CB 1.410 33.224 31.823 -0.016 0.000 0.982 19 V HN 0.452 nan 8.190 nan 0.000 0.485 20 N N 2.415 121.077 118.700 -0.063 0.000 2.407 20 N HA 0.432 5.172 4.740 -0.001 0.000 0.277 20 N C -1.299 174.135 175.510 -0.127 0.000 0.995 20 N CA -0.390 52.597 53.050 -0.105 0.000 0.903 20 N CB 2.229 40.645 38.487 -0.118 0.000 1.218 20 N HN 0.350 nan 8.380 nan 0.000 0.487 21 V N 4.631 124.460 119.914 -0.142 0.000 2.370 21 V HA 0.456 4.576 4.120 -0.001 0.000 0.279 21 V C 0.146 176.103 176.094 -0.228 0.000 1.029 21 V CA -0.443 61.767 62.300 -0.149 0.000 0.870 21 V CB 1.064 32.828 31.823 -0.098 0.000 0.984 21 V HN 0.508 nan 8.190 nan 0.000 0.451 22 I N 4.152 124.552 120.570 -0.284 0.000 2.406 22 I HA 0.574 4.743 4.170 -0.001 0.000 0.290 22 I C 0.753 176.667 176.117 -0.338 0.000 0.999 22 I CA -0.381 60.654 61.300 -0.441 0.000 1.124 22 I CB 1.885 39.429 38.000 -0.760 0.000 1.289 22 I HN 0.673 nan 8.210 nan 0.000 0.441 23 G N 6.605 115.198 108.800 -0.345 0.000 2.322 23 G HA2 0.610 4.569 3.960 -0.001 0.000 0.309 23 G HA3 0.610 4.569 3.960 -0.001 0.000 0.309 23 G C -0.854 173.931 174.900 -0.193 0.000 1.121 23 G CA -0.347 44.613 45.100 -0.232 0.000 0.886 23 G HN 0.256 nan 8.290 nan 0.000 0.447 24 L N 1.689 122.938 121.223 0.044 0.000 2.343 24 L HA 0.434 4.773 4.340 -0.001 0.000 0.275 24 L C 1.279 178.329 176.870 0.299 0.000 1.056 24 L CA -0.493 54.457 54.840 0.182 0.000 0.804 24 L CB 1.672 43.839 42.059 0.179 0.000 1.203 24 L HN 0.660 nan 8.230 nan 0.000 0.440 25 T N 0.037 114.789 114.554 0.329 0.000 2.916 25 T HA 0.249 4.599 4.350 -0.001 0.000 0.303 25 T C 0.391 175.207 174.700 0.193 0.000 1.025 25 T CA -0.664 61.620 62.100 0.308 0.000 1.142 25 T CB 0.322 69.333 68.868 0.238 0.000 0.947 25 T HN 0.534 nan 8.240 nan 0.000 0.544 26 R N 1.621 122.216 120.500 0.158 0.000 2.679 26 R HA 0.469 4.809 4.340 -0.001 0.000 0.268 26 R C 0.950 177.285 176.300 0.059 0.000 1.044 26 R CA 1.299 57.450 56.100 0.085 0.000 1.105 26 R CB -0.443 29.881 30.300 0.039 0.000 0.989 26 R HN 1.194 nan 8.270 nan 0.000 0.447 27 G N 1.157 109.980 108.800 0.039 0.000 2.342 27 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.220 27 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.220 27 G C 0.085 175.002 174.900 0.029 0.000 1.243 27 G CA -0.108 45.008 45.100 0.027 0.000 1.083 27 G HN 0.712 nan 8.290 nan 0.000 0.500 28 A N -0.799 122.036 122.820 0.025 0.000 2.014 28 A HA 0.361 4.680 4.320 -0.001 0.000 0.218 28 A C 1.011 178.612 177.584 0.029 0.000 1.163 28 A CA 2.455 54.505 52.037 0.022 0.000 0.652 28 A CB -0.271 18.739 19.000 0.017 0.000 0.808 28 A HN 0.796 nan 8.150 nan 0.000 0.449 29 D N -1.068 119.356 120.400 0.039 0.000 2.181 29 D HA 0.482 5.121 4.640 -0.001 0.000 0.248 29 D C -0.921 175.419 176.300 0.067 0.000 1.020 29 D CA 0.092 54.120 54.000 0.046 0.000 0.891 29 D CB 1.304 42.132 40.800 0.046 0.000 1.187 29 D HN -0.077 nan 8.370 nan 0.000 0.443 30 T N 3.586 118.180 114.554 0.067 0.000 3.331 30 T HA 0.289 4.639 4.350 -0.001 0.000 0.381 30 T C 0.237 175.002 174.700 0.108 0.000 1.656 30 T CA -0.731 61.428 62.100 0.097 0.000 1.453 30 T CB 0.123 69.043 68.868 0.085 0.000 1.066 30 T HN 0.343 nan 8.240 nan 0.000 0.655 31 R N 0.436 121.016 120.500 0.133 0.000 2.843 31 R HA 0.712 5.052 4.340 -0.001 0.000 0.232 31 R C -0.870 175.622 176.300 0.319 0.000 1.305 31 R CA -0.776 55.395 56.100 0.117 0.000 1.096 31 R CB 0.654 30.989 30.300 0.058 0.000 1.455 31 R HN 0.034 nan 8.270 nan 0.000 0.520 32 F N 0.970 120.951 119.950 0.052 0.000 2.389 32 F HA 0.214 4.740 4.527 -0.001 0.000 0.337 32 F C 1.212 177.063 175.800 0.085 0.000 1.112 32 F CA -0.703 57.309 58.000 0.021 0.000 1.192 32 F CB 0.983 39.973 39.000 -0.017 0.000 1.185 32 F HN 0.884 nan 8.300 nan 0.000 0.552 33 H N -1.396 117.825 119.070 0.251 0.000 3.583 33 H HA 0.250 4.805 4.556 -0.001 0.000 0.251 33 H C -0.664 174.785 175.328 0.202 0.000 1.060 33 H CA 0.144 56.301 56.048 0.183 0.000 1.159 33 H CB 0.243 30.090 29.762 0.143 0.000 1.496 33 H HN 0.534 nan 8.280 nan 0.000 0.540 34 H N -0.006 118.802 119.070 -0.436 0.000 2.996 34 H HA 0.586 5.142 4.556 -0.000 0.000 0.368 34 H C -1.553 173.630 175.328 -0.242 0.000 1.185 34 H CA -0.524 55.394 56.048 -0.217 0.000 1.160 34 H CB 2.296 31.973 29.762 -0.141 0.000 1.820 34 H HN 0.174 nan 8.280 nan 0.000 0.547 35 S N 3.352 118.481 115.700 -0.951 0.000 2.746 35 S HA 0.289 4.759 4.470 -0.001 0.000 0.273 35 S C -1.228 172.957 174.600 -0.691 0.000 1.172 35 S CA -0.720 57.097 58.200 -0.638 0.000 1.116 35 S CB 0.523 63.517 63.200 -0.344 0.000 1.057 35 S HN 0.637 nan 8.310 nan 0.000 0.483 36 E N 3.254 123.170 120.200 -0.474 0.000 2.174 36 E HA 0.455 4.805 4.350 -0.001 0.000 0.282 36 E C -1.025 175.497 176.600 -0.130 0.000 0.992 36 E CA -0.341 55.931 56.400 -0.213 0.000 0.803 36 E CB 0.738 30.428 29.700 -0.017 0.000 1.090 36 E HN 0.446 nan 8.360 nan 0.000 0.396 37 K N 3.763 124.113 120.400 -0.083 0.000 2.240 37 K HA 0.424 4.744 4.320 -0.001 0.000 0.271 37 K C -0.844 175.738 176.600 -0.031 0.000 1.018 37 K CA -0.226 56.026 56.287 -0.058 0.000 0.874 37 K CB 0.874 33.346 32.500 -0.047 0.000 1.098 37 K HN 0.457 nan 8.250 nan 0.000 0.458 38 L N 2.518 123.724 121.223 -0.028 0.000 2.325 38 L HA 0.440 4.780 4.340 -0.001 0.000 0.278 38 L C -0.073 176.792 176.870 -0.010 0.000 1.023 38 L CA -1.020 53.812 54.840 -0.014 0.000 0.811 38 L CB 1.401 43.453 42.059 -0.011 0.000 1.249 38 L HN 0.530 nan 8.230 nan 0.000 0.431 39 D N 1.041 121.438 120.400 -0.005 0.000 2.388 39 D HA 0.128 4.767 4.640 -0.001 0.000 0.254 39 D C -0.160 176.140 176.300 -0.000 0.000 1.111 39 D CA -0.609 53.389 54.000 -0.003 0.000 0.993 39 D CB 1.177 41.975 40.800 -0.002 0.000 1.118 39 D HN 0.295 nan 8.370 nan 0.000 0.502 40 K N -0.061 120.339 120.400 0.000 0.000 2.466 40 K HA 0.140 4.459 4.320 -0.001 0.000 0.278 40 K C 0.882 177.483 176.600 0.002 0.000 1.048 40 K CA 0.943 57.231 56.287 0.002 0.000 1.088 40 K CB -0.356 32.144 32.500 -0.000 0.000 0.884 40 K HN 0.600 nan 8.250 nan 0.000 0.478 41 G N 2.741 111.544 108.800 0.005 0.000 2.176 41 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.253 41 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.253 41 G C -0.335 174.569 174.900 0.008 0.000 0.979 41 G CA 0.259 45.362 45.100 0.004 0.000 0.641 41 G HN 0.677 nan 8.290 nan 0.000 0.530 42 E N -0.187 120.018 120.200 0.008 0.000 2.331 42 E HA 0.511 4.861 4.350 -0.001 0.000 0.272 42 E C -0.334 176.274 176.600 0.015 0.000 1.036 42 E CA -0.431 55.974 56.400 0.007 0.000 0.864 42 E CB 2.205 31.907 29.700 0.003 0.000 1.035 42 E HN 0.090 nan 8.360 nan 0.000 0.408 43 V N 3.837 123.759 119.914 0.014 0.000 2.487 43 V HA 0.253 4.373 4.120 -0.001 0.000 0.298 43 V C -0.842 175.257 176.094 0.008 0.000 1.028 43 V CA -0.764 61.549 62.300 0.021 0.000 0.860 43 V CB 1.580 33.421 31.823 0.030 0.000 0.991 43 V HN 0.428 nan 8.190 nan 0.000 0.427 44 L N 7.141 128.368 121.223 0.007 0.000 2.305 44 L HA 0.674 5.013 4.340 -0.001 0.000 0.284 44 L C -0.663 176.204 176.870 -0.006 0.000 1.013 44 L CA 0.137 54.974 54.840 -0.006 0.000 0.819 44 L CB 1.351 43.405 42.059 -0.009 0.000 1.227 44 L HN 0.560 nan 8.230 nan 0.000 0.417 45 I N 5.586 126.139 120.570 -0.029 0.000 2.354 45 I HA 0.693 4.862 4.170 -0.001 0.000 0.286 45 I C -0.128 175.956 176.117 -0.056 0.000 1.007 45 I CA -0.329 60.950 61.300 -0.036 0.000 1.167 45 I CB 1.436 39.350 38.000 -0.144 0.000 1.320 45 I HN 0.734 nan 8.210 nan 0.000 0.458 46 A N 6.154 128.966 122.820 -0.013 0.000 2.371 46 A HA 0.663 4.983 4.320 -0.001 0.000 0.311 46 A C -0.651 176.885 177.584 -0.080 0.000 1.068 46 A CA -0.626 51.378 52.037 -0.055 0.000 0.744 46 A CB 1.271 20.224 19.000 -0.078 0.000 1.239 46 A HN 0.680 nan 8.150 nan 0.000 0.435 47 Q N 0.553 120.310 119.800 -0.071 0.000 2.221 47 Q HA 0.478 4.818 4.340 -0.001 0.000 0.242 47 Q C -1.183 174.682 176.000 -0.224 0.000 0.940 47 Q CA -0.359 55.401 55.803 -0.072 0.000 0.896 47 Q CB 1.090 29.853 28.738 0.041 0.000 1.226 47 Q HN 0.645 nan 8.270 nan 0.000 0.463 48 F N 0.964 120.965 119.950 0.085 0.000 2.429 48 F HA 0.225 4.752 4.527 -0.000 0.000 0.348 48 F C 1.022 176.860 175.800 0.063 0.000 1.109 48 F CA 0.119 58.159 58.000 0.067 0.000 1.232 48 F CB 0.924 39.950 39.000 0.044 0.000 1.157 48 F HN 0.496 nan 8.300 nan 0.000 0.564 49 T N -1.893 112.814 114.554 0.254 0.000 2.754 49 T HA 0.245 4.594 4.350 -0.001 0.000 0.296 49 T C 0.690 175.437 174.700 0.079 0.000 1.205 49 T CA -0.696 61.489 62.100 0.142 0.000 1.009 49 T CB 1.327 70.272 68.868 0.129 0.000 1.368 49 T HN 0.654 nan 8.240 nan 0.000 0.509 50 E N -0.263 119.928 120.200 -0.014 0.000 2.171 50 E HA -0.259 4.091 4.350 -0.001 0.000 0.197 50 E C 1.299 177.721 176.600 -0.296 0.000 0.997 50 E CA 1.776 58.074 56.400 -0.171 0.000 0.810 50 E CB -0.214 29.325 29.700 -0.269 0.000 0.738 50 E HN 0.779 nan 8.360 nan 0.000 0.467 51 H N -1.256 117.814 119.070 -0.001 0.000 2.486 51 H HA 0.172 4.728 4.556 -0.001 0.000 0.287 51 H C -0.001 175.355 175.328 0.048 0.000 1.010 51 H CA 1.046 57.048 56.048 -0.076 0.000 1.324 51 H CB 0.795 30.386 29.762 -0.286 0.000 1.446 51 H HN -0.085 nan 8.280 nan 0.000 0.537 52 T N 0.138 114.861 114.554 0.280 0.000 2.772 52 T HA 0.205 4.555 4.350 -0.001 0.000 0.288 52 T C 0.496 175.409 174.700 0.355 0.000 0.994 52 T CA -0.380 61.943 62.100 0.372 0.000 0.951 52 T CB 1.208 70.301 68.868 0.375 0.000 0.933 52 T HN 0.301 nan 8.240 nan 0.000 0.447 53 S N 1.126 117.003 115.700 0.294 0.000 2.629 53 S HA 0.670 5.140 4.470 -0.001 0.000 0.236 53 S C 0.314 175.006 174.600 0.152 0.000 1.010 53 S CA -0.351 57.964 58.200 0.193 0.000 0.981 53 S CB 0.407 63.645 63.200 0.062 0.000 0.919 53 S HN 0.893 nan 8.310 nan 0.000 0.514 54 A N 0.724 123.744 122.820 0.334 0.000 2.594 54 A HA 0.732 5.052 4.320 -0.001 0.000 0.296 54 A C -1.544 176.205 177.584 0.275 0.000 1.056 54 A CA -0.751 51.469 52.037 0.306 0.000 0.693 54 A CB 0.779 19.865 19.000 0.142 0.000 1.278 54 A HN 0.381 nan 8.150 nan 0.000 0.408 55 I N 0.907 121.615 120.570 0.229 0.000 2.608 55 I HA 0.542 4.712 4.170 -0.001 0.000 0.295 55 I C -0.251 175.874 176.117 0.014 0.000 1.049 55 I CA -0.576 60.762 61.300 0.062 0.000 1.063 55 I CB 2.471 40.468 38.000 -0.006 0.000 1.248 55 I HN 0.677 nan 8.210 nan 0.000 0.424 56 K N 5.049 125.407 120.400 -0.069 0.000 2.426 56 K HA 0.705 5.025 4.320 -0.001 0.000 0.254 56 K C -1.770 174.770 176.600 -0.101 0.000 0.936 56 K CA -0.534 55.710 56.287 -0.071 0.000 0.801 56 K CB 2.046 34.489 32.500 -0.095 0.000 1.139 56 K HN 0.415 nan 8.250 nan 0.000 0.424 57 V N 4.980 124.857 119.914 -0.061 0.000 2.384 57 V HA 0.468 4.587 4.120 -0.001 0.000 0.287 57 V C -0.214 175.853 176.094 -0.044 0.000 1.020 57 V CA -0.839 61.424 62.300 -0.062 0.000 0.850 57 V CB 1.330 33.127 31.823 -0.044 0.000 0.987 57 V HN 0.740 nan 8.190 nan 0.000 0.436 58 R N 2.987 123.455 120.500 -0.052 0.000 2.460 58 R HA 0.742 5.082 4.340 -0.001 0.000 0.303 58 R C 0.424 176.711 176.300 -0.022 0.000 0.968 58 R CA 0.125 56.208 56.100 -0.029 0.000 0.889 58 R CB 1.902 32.184 30.300 -0.029 0.000 1.123 58 R HN 1.107 nan 8.270 nan 0.000 0.455 59 G N 1.933 110.728 108.800 -0.008 0.000 2.712 59 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.683 59 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.683 59 G C -1.006 173.896 174.900 0.004 0.000 1.320 59 G CA -0.839 44.259 45.100 -0.003 0.000 0.847 59 G HN 0.532 nan 8.290 nan 0.000 0.553 60 K N 0.399 120.805 120.400 0.010 0.000 2.338 60 K HA 0.601 4.921 4.320 -0.001 0.000 0.290 60 K C 0.357 176.976 176.600 0.030 0.000 1.069 60 K CA 0.440 56.739 56.287 0.021 0.000 0.941 60 K CB 0.049 32.561 32.500 0.020 0.000 1.023 60 K HN 1.435 nan 8.250 nan 0.000 0.477 61 A N 4.043 126.888 122.820 0.042 0.000 2.587 61 A HA 0.343 4.663 4.320 -0.001 0.000 0.293 61 A C -2.155 175.494 177.584 0.108 0.000 1.087 61 A CA -0.732 51.343 52.037 0.063 0.000 0.692 61 A CB 0.869 19.886 19.000 0.029 0.000 1.291 61 A HN 0.701 nan 8.150 nan 0.000 0.407 62 Y N 1.534 121.833 120.300 -0.002 0.000 2.342 62 Y HA 0.703 5.253 4.550 -0.001 0.000 0.338 62 Y C -0.883 175.019 175.900 0.003 0.000 0.965 62 Y CA -0.754 57.347 58.100 0.002 0.000 1.159 62 Y CB 0.741 39.202 38.460 0.003 0.000 1.157 62 Y HN 0.497 nan 8.280 nan 0.000 0.486 63 I N 6.608 126.897 120.570 -0.469 0.000 2.389 63 I HA 0.333 4.503 4.170 -0.001 0.000 0.288 63 I C -0.835 174.993 176.117 -0.483 0.000 0.999 63 I CA -0.677 60.413 61.300 -0.351 0.000 1.129 63 I CB 1.752 39.644 38.000 -0.180 0.000 1.288 63 I HN 0.523 nan 8.210 nan 0.000 0.444 64 Q N 4.708 124.310 119.800 -0.330 0.000 2.316 64 Q HA 0.600 4.939 4.340 -0.001 0.000 0.264 64 Q C -0.364 175.536 176.000 -0.167 0.000 0.987 64 Q CA -0.628 55.037 55.803 -0.230 0.000 0.852 64 Q CB 2.519 31.186 28.738 -0.119 0.000 1.287 64 Q HN 0.768 nan 8.270 nan 0.000 0.448 65 T N -2.179 112.269 114.554 -0.177 0.000 2.812 65 T HA 0.337 4.686 4.350 -0.001 0.000 0.294 65 T C 0.607 175.156 174.700 -0.251 0.000 1.159 65 T CA -0.902 61.060 62.100 -0.231 0.000 1.008 65 T CB 1.494 70.248 68.868 -0.190 0.000 1.289 65 T HN 0.693 nan 8.240 nan 0.000 0.514 66 R N -0.222 120.059 120.500 -0.366 0.000 2.139 66 R HA -0.170 4.170 4.340 -0.001 0.000 0.243 66 R C 1.213 177.344 176.300 -0.282 0.000 1.145 66 R CA 1.887 57.773 56.100 -0.357 0.000 0.976 66 R CB -0.513 29.519 30.300 -0.446 0.000 0.866 66 R HN 0.736 nan 8.270 nan 0.000 0.449 67 H N -1.085 117.948 119.070 -0.060 0.000 2.539 67 H HA 0.312 4.868 4.556 -0.000 0.000 0.267 67 H C 1.011 176.313 175.328 -0.043 0.000 0.982 67 H CA 0.825 56.846 56.048 -0.044 0.000 1.146 67 H CB 0.504 30.246 29.762 -0.034 0.000 1.382 67 H HN 0.518 nan 8.280 nan 0.000 0.577 68 G N -0.009 108.792 108.800 0.002 0.000 2.293 68 G HA2 0.064 4.024 3.960 -0.001 0.000 0.282 68 G HA3 0.064 4.024 3.960 -0.001 0.000 0.282 68 G C -1.040 173.828 174.900 -0.054 0.000 1.299 68 G CA -0.385 44.712 45.100 -0.005 0.000 1.018 68 G HN 0.416 nan 8.290 nan 0.000 0.478 69 V N -1.756 118.127 119.914 -0.052 0.000 2.960 69 V HA 0.975 5.094 4.120 -0.001 0.000 0.315 69 V C -0.144 175.891 176.094 -0.098 0.000 1.087 69 V CA -0.695 61.526 62.300 -0.132 0.000 0.982 69 V CB 1.727 33.488 31.823 -0.103 0.000 1.039 69 V HN 1.918 nan 8.190 nan 0.000 0.437 70 I N 0.541 121.012 120.570 -0.165 0.000 2.800 70 I HA 0.521 4.690 4.170 -0.001 0.000 0.294 70 I C -1.160 174.908 176.117 -0.082 0.000 1.538 70 I CA -0.161 61.093 61.300 -0.076 0.000 1.010 70 I CB 2.366 40.334 38.000 -0.053 0.000 1.381 70 I HN 0.921 nan 8.210 nan 0.000 0.462 71 E N 3.895 124.098 120.200 0.006 0.000 2.199 71 E HA 0.463 4.813 4.350 -0.001 0.000 0.269 71 E C -1.009 175.604 176.600 0.023 0.000 0.899 71 E CA -0.750 55.676 56.400 0.044 0.000 0.772 71 E CB 1.974 31.734 29.700 0.101 0.000 1.155 71 E HN 0.576 nan 8.360 nan 0.000 0.408 72 S N 2.370 118.081 115.700 0.018 0.000 2.586 72 S HA 0.350 4.820 4.470 -0.001 0.000 0.274 72 S C -0.182 174.430 174.600 0.020 0.000 1.281 72 S CA -0.835 57.372 58.200 0.012 0.000 1.035 72 S CB 1.287 64.488 63.200 0.002 0.000 0.962 72 S HN 0.413 nan 8.310 nan 0.000 0.512 73 E N 0.803 121.013 120.200 0.016 0.000 2.210 73 E HA 0.569 4.919 4.350 -0.001 0.000 0.266 73 E C 0.195 176.802 176.600 0.012 0.000 0.883 73 E CA -1.029 55.380 56.400 0.016 0.000 0.761 73 E CB 1.957 31.667 29.700 0.017 0.000 1.156 73 E HN 0.772 nan 8.360 nan 0.000 0.412 74 G N 1.757 110.563 108.800 0.011 0.000 2.568 74 G HA2 0.615 4.575 3.960 -0.001 0.000 0.293 74 G HA3 0.615 4.575 3.960 -0.001 0.000 0.293 74 G C -0.352 174.553 174.900 0.009 0.000 1.347 74 G CA -0.097 45.008 45.100 0.008 0.000 1.039 74 G HN 0.483 nan 8.290 nan 0.000 0.523 75 K N 0.000 120.405 120.400 0.009 0.000 0.000 75 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 75 K CA 0.000 56.292 56.287 0.009 0.000 0.000 75 K CB 0.000 32.505 32.500 0.008 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000