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 4aah_1_D DATA FIRST_RESID 1 DATA SEQUENCE YDGQNcKEPG NcWENKPGYP EKIAGSKYDP KHDPVELNKQ EESIKAMDAR DATA SEQUENCE NAKRIANAKS SGNFVFDVK 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 Y HA 0.000 nan 4.550 nan 0.000 0.000 1 Y C 0.000 175.848 175.900 -0.086 0.000 0.000 1 Y CA 0.000 58.020 58.100 -0.133 0.000 0.000 1 Y CB 0.000 38.342 38.460 -0.196 0.000 0.000 2 D N 1.977 122.357 120.400 -0.032 0.000 2.407 2 D HA 0.312 4.952 4.640 -0.001 0.000 0.208 2 D C 1.617 177.811 176.300 -0.178 0.000 1.083 2 D CA 0.648 54.560 54.000 -0.146 0.000 0.844 2 D CB 0.441 41.203 40.800 -0.064 0.000 0.967 2 D HN 1.191 nan 8.370 nan 0.000 0.506 3 G N 0.706 109.451 108.800 -0.090 0.000 2.217 3 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.246 3 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.246 3 G C 1.112 176.046 174.900 0.057 0.000 0.990 3 G CA 0.335 45.438 45.100 0.006 0.000 0.627 3 G HN 0.296 nan 8.290 nan 0.000 0.522 4 Q N 0.253 120.073 119.800 0.032 0.000 2.398 4 Q HA 0.111 4.450 4.340 -0.001 0.000 0.204 4 Q C 0.591 176.611 176.000 0.034 0.000 0.932 4 Q CA 0.564 56.382 55.803 0.026 0.000 0.916 4 Q CB -0.093 28.649 28.738 0.006 0.000 1.024 4 Q HN 0.756 nan 8.270 nan 0.000 0.504 5 N N 0.638 119.365 118.700 0.045 0.000 2.521 5 N HA 0.198 4.938 4.740 -0.001 0.000 0.236 5 N C -1.117 174.415 175.510 0.036 0.000 1.067 5 N CA -0.202 52.866 53.050 0.030 0.000 0.939 5 N CB 0.691 39.185 38.487 0.013 0.000 1.201 5 N HN 0.017 nan 8.380 nan 0.000 0.511 6 c N 1.775 120.397 118.600 0.037 0.000 2.330 6 c HA 0.245 4.815 4.570 -0.001 0.000 0.344 6 c C 1.806 175.918 174.090 0.036 0.000 1.273 6 c CA -0.831 55.525 56.329 0.045 0.000 1.879 6 c CB 0.870 43.408 42.510 0.047 0.000 2.376 6 c HN 0.757 nan 8.230 nan 0.000 0.534 7 K N 1.044 121.470 120.400 0.043 0.000 2.097 7 K HA -0.068 4.251 4.320 -0.001 0.000 0.205 7 K C 0.632 177.252 176.600 0.034 0.000 1.050 7 K CA 1.359 57.669 56.287 0.038 0.000 0.938 7 K CB 0.187 32.718 32.500 0.051 0.000 0.718 7 K HN 0.887 nan 8.250 nan 0.000 0.442 8 E N -0.977 119.246 120.200 0.039 0.000 2.429 8 E HA 0.270 4.619 4.350 -0.001 0.000 0.280 8 E C -3.044 173.577 176.600 0.036 0.000 1.068 8 E CA -2.370 54.050 56.400 0.033 0.000 0.837 8 E CB 0.968 30.686 29.700 0.031 0.000 1.357 8 E HN -0.270 nan 8.360 nan 0.000 0.455 9 P HA 0.100 nan 4.420 nan 0.000 0.264 9 P C 0.603 177.924 177.300 0.034 0.000 1.193 9 P CA 1.515 64.633 63.100 0.030 0.000 0.763 9 P CB 0.377 32.090 31.700 0.023 0.000 0.810 10 G N 1.842 110.666 108.800 0.039 0.000 2.155 10 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.257 10 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.257 10 G C 0.219 175.154 174.900 0.058 0.000 0.983 10 G CA 0.053 45.179 45.100 0.044 0.000 0.676 10 G HN 0.715 nan 8.290 nan 0.000 0.528 11 N N -0.493 118.248 118.700 0.068 0.000 2.640 11 N HA 0.437 5.176 4.740 -0.001 0.000 0.262 11 N C 0.407 175.984 175.510 0.112 0.000 1.174 11 N CA -0.070 53.036 53.050 0.093 0.000 0.791 11 N CB 0.180 38.712 38.487 0.076 0.000 1.279 11 N HN 0.149 nan 8.380 nan 0.000 0.535 12 c N 1.640 120.329 118.600 0.149 0.000 3.125 12 c HA 0.318 4.888 4.570 -0.001 0.000 0.284 12 c C 0.656 174.863 174.090 0.196 0.000 1.386 12 c CA -1.043 55.377 56.329 0.151 0.000 1.763 12 c CB -2.079 40.514 42.510 0.138 0.000 2.377 12 c HN 0.754 nan 8.230 nan 0.000 0.620 13 W N 3.254 124.566 121.300 0.019 0.000 2.193 13 W HA 0.376 5.035 4.660 -0.001 0.000 0.338 13 W C -0.005 176.336 176.519 -0.296 0.000 1.310 13 W CA 1.092 58.343 57.345 -0.157 0.000 1.243 13 W CB 0.385 29.760 29.460 -0.142 0.000 1.165 13 W HN 0.306 nan 8.180 nan 0.000 0.566 14 E N 3.839 122.915 120.200 -1.873 0.000 2.366 14 E HA 0.080 4.429 4.350 -0.001 0.000 0.278 14 E C -0.546 174.701 176.600 -2.256 0.000 0.923 14 E CA -1.103 54.307 56.400 -1.649 0.000 0.761 14 E CB 1.278 30.505 29.700 -0.789 0.000 1.231 14 E HN 0.495 nan 8.360 nan 0.000 0.443 15 N N 2.046 119.831 118.700 -1.524 0.000 2.479 15 N HA 0.073 4.813 4.740 -0.001 0.000 0.257 15 N C -0.589 174.686 175.510 -0.392 0.000 1.232 15 N CA 0.010 52.595 53.050 -0.775 0.000 0.920 15 N CB 1.035 39.352 38.487 -0.283 0.000 1.105 15 N HN 0.269 nan 8.380 nan 0.000 0.444 16 K N 0.911 121.219 120.400 -0.153 0.000 2.168 16 K HA 0.291 4.611 4.320 -0.001 0.000 0.258 16 K C -2.205 174.497 176.600 0.170 0.000 1.010 16 K CA -1.436 54.853 56.287 0.004 0.000 0.929 16 K CB 0.181 32.654 32.500 -0.044 0.000 0.998 16 K HN 0.443 nan 8.250 nan 0.000 0.479 17 P HA -0.085 nan 4.420 nan 0.000 0.261 17 P C 0.415 177.835 177.300 0.200 0.000 1.173 17 P CA 1.018 64.196 63.100 0.130 0.000 0.760 17 P CB 0.361 32.120 31.700 0.097 0.000 0.783 18 G N 1.019 109.871 108.800 0.086 0.000 2.184 18 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.264 18 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.264 18 G C -0.311 174.500 174.900 -0.148 0.000 0.975 18 G CA -0.148 44.924 45.100 -0.046 0.000 0.642 18 G HN 0.464 nan 8.290 nan 0.000 0.536 19 Y N 1.261 121.611 120.300 0.083 0.000 2.420 19 Y HA 0.584 5.133 4.550 -0.001 0.000 0.334 19 Y C -1.662 174.312 175.900 0.123 0.000 1.094 19 Y CA -2.161 56.026 58.100 0.145 0.000 1.126 19 Y CB 1.830 40.357 38.460 0.112 0.000 1.217 19 Y HN -0.013 nan 8.280 nan 0.000 0.462 20 P HA 0.123 nan 4.420 nan 0.000 0.278 20 P C -0.214 177.239 177.300 0.255 0.000 1.238 20 P CA -0.164 63.062 63.100 0.211 0.000 0.794 20 P CB 1.414 33.227 31.700 0.187 0.000 0.955 21 E N 0.807 121.125 120.200 0.196 0.000 2.150 21 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 21 E C 0.785 177.553 176.600 0.280 0.000 0.985 21 E CA 1.071 57.615 56.400 0.240 0.000 0.814 21 E CB 0.182 29.965 29.700 0.137 0.000 0.752 21 E HN 0.430 nan 8.360 nan 0.000 0.466 22 K N -0.238 120.267 120.400 0.175 0.000 2.443 22 K HA 0.167 4.487 4.320 -0.001 0.000 0.252 22 K C 0.027 176.689 176.600 0.105 0.000 0.933 22 K CA -0.461 55.891 56.287 0.108 0.000 0.792 22 K CB 1.621 34.161 32.500 0.067 0.000 1.185 22 K HN -0.215 nan 8.250 nan 0.000 0.425 23 I N 2.826 123.444 120.570 0.080 0.000 2.400 23 I HA 0.024 4.193 4.170 -0.001 0.000 0.248 23 I C 0.819 176.966 176.117 0.051 0.000 1.109 23 I CA 0.853 62.208 61.300 0.092 0.000 1.425 23 I CB -0.316 37.721 38.000 0.061 0.000 1.094 23 I HN 0.884 nan 8.210 nan 0.000 0.425 24 A N 0.413 123.244 122.820 0.018 0.000 2.598 24 A HA 0.304 4.624 4.320 -0.001 0.000 0.239 24 A C 1.648 179.236 177.584 0.007 0.000 1.032 24 A CA 0.830 52.867 52.037 0.001 0.000 0.760 24 A CB -0.995 18.004 19.000 -0.001 0.000 0.946 24 A HN 1.006 nan 8.150 nan 0.000 0.512 25 G N 1.250 110.047 108.800 -0.005 0.000 2.184 25 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.264 25 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.264 25 G C 0.753 175.643 174.900 -0.017 0.000 0.975 25 G CA 1.383 46.477 45.100 -0.010 0.000 0.642 25 G HN 2.303 nan 8.290 nan 0.000 0.536 26 S N -0.350 115.344 115.700 -0.010 0.000 2.694 26 S HA 0.599 5.068 4.470 -0.001 0.000 0.278 26 S C 1.489 176.033 174.600 -0.094 0.000 1.152 26 S CA 0.403 58.579 58.200 -0.040 0.000 1.010 26 S CB 1.233 64.439 63.200 0.011 0.000 1.104 26 S HN 0.867 nan 8.310 nan 0.000 0.547 27 K N -0.746 119.512 120.400 -0.237 0.000 2.504 27 K HA 0.002 4.322 4.320 -0.001 0.000 0.195 27 K C 0.092 176.512 176.600 -0.299 0.000 1.036 27 K CA 1.001 57.088 56.287 -0.333 0.000 0.984 27 K CB -0.405 31.794 32.500 -0.503 0.000 0.788 27 K HN 0.640 nan 8.250 nan 0.000 0.488 28 Y N 1.160 121.471 120.300 0.017 0.000 2.531 28 Y HA 0.208 4.757 4.550 -0.001 0.000 0.249 28 Y C -0.152 175.739 175.900 -0.015 0.000 1.168 28 Y CA -1.839 56.275 58.100 0.023 0.000 1.226 28 Y CB -0.050 38.453 38.460 0.072 0.000 1.177 28 Y HN 0.098 nan 8.280 nan 0.000 0.527 29 D N 3.006 123.457 120.400 0.086 0.000 2.520 29 D HA -0.034 4.606 4.640 -0.001 0.000 0.243 29 D C -1.386 174.880 176.300 -0.058 0.000 1.160 29 D CA -0.994 53.006 54.000 0.000 0.000 0.877 29 D CB 1.337 42.125 40.800 -0.019 0.000 1.150 29 D HN 0.119 nan 8.370 nan 0.000 0.494 30 P HA -0.078 nan 4.420 nan 0.000 0.223 30 P C -0.184 176.910 177.300 -0.343 0.000 1.151 30 P CA 0.310 63.206 63.100 -0.341 0.000 0.787 30 P CB 0.114 31.357 31.700 -0.762 0.000 0.788 31 K N 0.028 120.277 120.400 -0.253 0.000 3.451 31 K HA -0.157 4.163 4.320 -0.001 0.000 0.273 31 K C -0.278 176.287 176.600 -0.058 0.000 0.944 31 K CA 0.189 56.405 56.287 -0.118 0.000 0.734 31 K CB -1.458 31.011 32.500 -0.051 0.000 1.437 31 K HN 0.430 nan 8.250 nan 0.000 0.454 32 H N 0.851 119.925 119.070 0.006 0.000 2.764 32 H HA 0.036 4.592 4.556 -0.001 0.000 0.341 32 H C 0.236 175.565 175.328 0.002 0.000 1.072 32 H CA -0.288 55.761 56.048 0.003 0.000 1.444 32 H CB 0.879 30.640 29.762 -0.002 0.000 1.458 32 H HN 0.250 nan 8.280 nan 0.000 0.572 33 D N 4.162 124.648 120.400 0.144 0.000 2.347 33 D HA 0.135 4.774 4.640 -0.001 0.000 0.235 33 D C -1.787 174.540 176.300 0.045 0.000 1.149 33 D CA -2.321 51.721 54.000 0.069 0.000 0.850 33 D CB 1.276 42.106 40.800 0.050 0.000 1.061 33 D HN 0.149 nan 8.370 nan 0.000 0.487 34 P HA -0.165 nan 4.420 nan 0.000 0.217 34 P C 1.466 178.770 177.300 0.007 0.000 1.148 34 P CA 0.602 63.714 63.100 0.021 0.000 0.828 34 P CB 0.371 32.082 31.700 0.019 0.000 0.783 35 V N -0.029 119.891 119.914 0.010 0.000 2.427 35 V HA -0.189 3.931 4.120 -0.001 0.000 0.248 35 V C 2.397 178.489 176.094 -0.002 0.000 1.051 35 V CA 1.697 63.999 62.300 0.004 0.000 1.048 35 V CB -0.943 30.884 31.823 0.006 0.000 0.666 35 V HN 0.120 nan 8.190 nan 0.000 0.456 36 E N 0.004 120.203 120.200 -0.001 0.000 2.047 36 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 36 E C 2.160 178.741 176.600 -0.032 0.000 0.987 36 E CA 0.869 57.261 56.400 -0.014 0.000 0.799 36 E CB -0.397 29.296 29.700 -0.012 0.000 0.752 36 E HN 0.335 nan 8.360 nan 0.000 0.449 37 L N 1.412 122.611 121.223 -0.040 0.000 2.187 37 L HA -0.186 4.154 4.340 -0.001 0.000 0.213 37 L C 1.398 178.245 176.870 -0.038 0.000 1.100 37 L CA 1.555 56.360 54.840 -0.059 0.000 0.765 37 L CB -0.870 41.156 42.059 -0.055 0.000 0.904 37 L HN 0.123 nan 8.230 nan 0.000 0.437 38 N N -1.670 117.017 118.700 -0.022 0.000 2.336 38 N HA -0.055 4.685 4.740 -0.001 0.000 0.189 38 N C 1.539 177.040 175.510 -0.015 0.000 1.113 38 N CA -0.073 52.967 53.050 -0.017 0.000 0.858 38 N CB 0.164 38.645 38.487 -0.010 0.000 0.970 38 N HN 0.190 nan 8.380 nan 0.000 0.471 39 K N 1.061 121.451 120.400 -0.017 0.000 2.020 39 K HA -0.189 4.131 4.320 -0.001 0.000 0.212 39 K C 1.831 178.424 176.600 -0.013 0.000 1.050 39 K CA 1.443 57.722 56.287 -0.013 0.000 0.929 39 K CB 0.027 32.519 32.500 -0.014 0.000 0.714 39 K HN 0.231 nan 8.250 nan 0.000 0.443 40 Q N -0.004 119.786 119.800 -0.017 0.000 2.096 40 Q HA -0.237 4.103 4.340 -0.001 0.000 0.204 40 Q C 2.135 178.129 176.000 -0.010 0.000 0.982 40 Q CA 1.713 57.508 55.803 -0.014 0.000 0.850 40 Q CB -0.059 28.668 28.738 -0.019 0.000 0.901 40 Q HN 0.376 nan 8.270 nan 0.000 0.422 41 E N 0.745 120.938 120.200 -0.012 0.000 2.051 41 E HA -0.220 4.130 4.350 -0.001 0.000 0.192 41 E C 1.737 178.333 176.600 -0.007 0.000 0.991 41 E CA 1.031 57.426 56.400 -0.009 0.000 0.799 41 E CB 0.146 29.840 29.700 -0.010 0.000 0.748 41 E HN 0.365 nan 8.360 nan 0.000 0.449 42 E N 0.209 120.404 120.200 -0.007 0.000 2.058 42 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 42 E C 2.194 178.791 176.600 -0.005 0.000 0.997 42 E CA 1.222 57.618 56.400 -0.006 0.000 0.801 42 E CB -0.228 29.469 29.700 -0.006 0.000 0.746 42 E HN 0.126 nan 8.360 nan 0.000 0.450 43 S N 0.891 116.589 115.700 -0.004 0.000 2.359 43 S HA -0.171 4.299 4.470 -0.001 0.000 0.224 43 S C 2.086 176.687 174.600 0.001 0.000 1.035 43 S CA 1.000 59.200 58.200 -0.001 0.000 1.018 43 S CB -0.286 62.915 63.200 0.001 0.000 0.876 43 S HN 0.191 nan 8.310 nan 0.000 0.448 44 I N 1.059 121.629 120.570 -0.000 0.000 2.163 44 I HA -0.229 3.941 4.170 -0.001 0.000 0.243 44 I C 2.717 178.834 176.117 -0.000 0.000 1.085 44 I CA 1.542 62.843 61.300 0.002 0.000 1.347 44 I CB -0.386 37.614 38.000 0.000 0.000 1.044 44 I HN 0.325 nan 8.210 nan 0.000 0.408 45 K N 0.844 121.242 120.400 -0.003 0.000 2.001 45 K HA -0.220 4.100 4.320 -0.001 0.000 0.214 45 K C 2.266 178.861 176.600 -0.008 0.000 1.050 45 K CA 1.888 58.172 56.287 -0.005 0.000 0.934 45 K CB -0.368 32.129 32.500 -0.006 0.000 0.718 45 K HN 0.331 nan 8.250 nan 0.000 0.443 46 A N 1.153 123.968 122.820 -0.008 0.000 1.908 46 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 46 A C 2.120 179.696 177.584 -0.014 0.000 1.181 46 A CA 1.789 53.819 52.037 -0.012 0.000 0.627 46 A CB -0.527 18.468 19.000 -0.010 0.000 0.818 46 A HN 0.372 nan 8.150 nan 0.000 0.445 47 M N -0.697 118.899 119.600 -0.007 0.000 2.117 47 M HA -0.182 4.297 4.480 -0.001 0.000 0.262 47 M C 1.278 177.575 176.300 -0.006 0.000 1.065 47 M CA 2.156 57.455 55.300 -0.002 0.000 1.114 47 M CB -0.347 32.261 32.600 0.013 0.000 1.361 47 M HN 0.335 nan 8.290 nan 0.000 0.408 48 D N 0.528 120.926 120.400 -0.004 0.000 2.117 48 D HA -0.106 4.534 4.640 -0.001 0.000 0.197 48 D C 1.923 178.214 176.300 -0.014 0.000 0.987 48 D CA 1.628 55.626 54.000 -0.003 0.000 0.829 48 D CB -0.244 40.555 40.800 -0.001 0.000 0.961 48 D HN 0.484 nan 8.370 nan 0.000 0.460 49 A N 1.118 123.925 122.820 -0.021 0.000 1.858 49 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 49 A C 2.193 179.748 177.584 -0.049 0.000 1.190 49 A CA 1.338 53.357 52.037 -0.031 0.000 0.617 49 A CB -0.431 18.550 19.000 -0.030 0.000 0.827 49 A HN 0.125 nan 8.150 nan 0.000 0.443 50 R N -0.509 119.954 120.500 -0.061 0.000 2.073 50 R HA -0.119 4.221 4.340 -0.001 0.000 0.234 50 R C 1.901 178.134 176.300 -0.112 0.000 1.134 50 R CA 1.479 57.517 56.100 -0.103 0.000 0.952 50 R CB -0.448 29.777 30.300 -0.125 0.000 0.850 50 R HN 0.494 nan 8.270 nan 0.000 0.433 51 N N 0.727 119.390 118.700 -0.063 0.000 2.188 51 N HA -0.104 4.636 4.740 -0.001 0.000 0.184 51 N C 1.635 177.135 175.510 -0.017 0.000 1.018 51 N CA 1.449 54.488 53.050 -0.018 0.000 0.858 51 N CB -0.255 38.251 38.487 0.031 0.000 0.989 51 N HN 0.223 nan 8.380 nan 0.000 0.426 52 A N 1.326 124.131 122.820 -0.026 0.000 1.969 52 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 52 A C 2.085 179.638 177.584 -0.052 0.000 1.169 52 A CA 1.132 53.155 52.037 -0.024 0.000 0.635 52 A CB -0.222 18.766 19.000 -0.019 0.000 0.810 52 A HN 0.239 nan 8.150 nan 0.000 0.445 53 K N -0.456 119.899 120.400 -0.075 0.000 2.097 53 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 53 K C 2.225 178.736 176.600 -0.147 0.000 1.050 53 K CA 1.341 57.568 56.287 -0.100 0.000 0.938 53 K CB -0.155 32.283 32.500 -0.103 0.000 0.718 53 K HN 0.405 nan 8.250 nan 0.000 0.442 54 R N 0.910 121.301 120.500 -0.182 0.000 2.075 54 R HA -0.075 4.264 4.340 -0.001 0.000 0.232 54 R C 2.556 178.637 176.300 -0.364 0.000 1.126 54 R CA 1.479 57.384 56.100 -0.325 0.000 0.963 54 R CB -0.526 29.587 30.300 -0.312 0.000 0.858 54 R HN 0.325 nan 8.270 nan 0.000 0.435 55 I N -1.410 119.081 120.570 -0.133 0.000 2.439 55 I HA -0.021 4.149 4.170 -0.001 0.000 0.251 55 I C 2.194 178.273 176.117 -0.065 0.000 1.139 55 I CA 1.502 62.782 61.300 -0.034 0.000 1.438 55 I CB -0.130 37.923 38.000 0.089 0.000 1.085 55 I HN 0.001 nan 8.210 nan 0.000 0.427 56 A N 1.405 124.179 122.820 -0.077 0.000 1.872 56 A HA -0.220 4.100 4.320 -0.001 0.000 0.214 56 A C 2.256 179.789 177.584 -0.085 0.000 1.187 56 A CA 1.925 53.924 52.037 -0.062 0.000 0.614 56 A CB -1.318 17.649 19.000 -0.055 0.000 0.826 56 A HN 0.651 nan 8.150 nan 0.000 0.442 57 N N -0.556 118.067 118.700 -0.128 0.000 2.258 57 N HA -0.113 4.626 4.740 -0.001 0.000 0.187 57 N C 1.263 176.688 175.510 -0.142 0.000 1.012 57 N CA 0.999 53.964 53.050 -0.142 0.000 0.870 57 N CB -0.122 38.251 38.487 -0.190 0.000 0.977 57 N HN 0.449 nan 8.380 nan 0.000 0.434 58 A N -0.645 122.077 122.820 -0.165 0.000 2.419 58 A HA 0.130 4.450 4.320 -0.001 0.000 0.233 58 A C 1.684 179.250 177.584 -0.031 0.000 1.217 58 A CA -0.285 51.684 52.037 -0.112 0.000 0.944 58 A CB 0.130 19.015 19.000 -0.193 0.000 1.025 58 A HN 0.169 nan 8.150 nan 0.000 0.524 59 K N 0.652 121.034 120.400 -0.030 0.000 2.305 59 K HA -0.037 4.282 4.320 -0.001 0.000 0.199 59 K C 1.805 178.402 176.600 -0.006 0.000 1.047 59 K CA 1.454 57.741 56.287 0.000 0.000 0.976 59 K CB 0.010 32.511 32.500 0.002 0.000 0.765 59 K HN 0.481 nan 8.250 nan 0.000 0.474 60 S N -0.990 114.698 115.700 -0.020 0.000 2.486 60 S HA 0.015 4.484 4.470 -0.001 0.000 0.220 60 S C 1.568 176.160 174.600 -0.014 0.000 1.011 60 S CA 0.640 58.830 58.200 -0.018 0.000 0.921 60 S CB 0.351 63.536 63.200 -0.024 0.000 0.785 60 S HN 0.295 nan 8.310 nan 0.000 0.517 61 S N 0.406 116.096 115.700 -0.017 0.000 2.591 61 S HA 0.580 5.050 4.470 -0.001 0.000 0.235 61 S C 1.500 176.102 174.600 0.003 0.000 1.074 61 S CA 0.217 58.411 58.200 -0.010 0.000 0.925 61 S CB -0.326 62.863 63.200 -0.018 0.000 0.818 61 S HN 1.438 nan 8.310 nan 0.000 0.535 62 G N 1.648 110.454 108.800 0.010 0.000 2.173 62 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.174 62 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.174 62 G C -0.369 174.559 174.900 0.047 0.000 1.025 62 G CA -0.150 44.969 45.100 0.031 0.000 0.706 62 G HN 0.671 nan 8.290 nan 0.000 0.499 63 N N -0.760 117.968 118.700 0.047 0.000 2.699 63 N HA 0.503 5.242 4.740 -0.001 0.000 0.271 63 N C -0.492 175.072 175.510 0.089 0.000 1.216 63 N CA -0.619 52.477 53.050 0.076 0.000 0.844 63 N CB 0.533 39.052 38.487 0.053 0.000 1.462 63 N HN 0.177 nan 8.380 nan 0.000 0.555 64 F N 3.639 123.606 119.950 0.028 0.000 2.607 64 F HA 0.349 4.876 4.527 -0.001 0.000 0.374 64 F C 0.034 175.867 175.800 0.054 0.000 1.104 64 F CA 0.642 58.667 58.000 0.042 0.000 1.296 64 F CB 0.602 39.631 39.000 0.049 0.000 1.085 64 F HN 0.205 nan 8.300 nan 0.000 0.584 65 V N 7.955 127.864 119.914 -0.008 0.000 2.752 65 V HA 0.222 4.342 4.120 -0.001 0.000 0.302 65 V C -0.487 175.608 176.094 0.001 0.000 1.133 65 V CA -0.654 61.704 62.300 0.097 0.000 0.919 65 V CB 1.203 33.045 31.823 0.031 0.000 1.026 65 V HN 0.801 nan 8.190 nan 0.000 0.429 66 F N 3.761 123.782 119.950 0.119 0.000 2.098 66 F HA 0.221 4.748 4.527 -0.000 0.000 0.294 66 F C 1.338 177.156 175.800 0.029 0.000 1.107 66 F CA 1.421 59.508 58.000 0.144 0.000 1.234 66 F CB 0.203 39.317 39.000 0.190 0.000 1.002 66 F HN 0.667 nan 8.300 nan 0.000 0.472 67 D N 1.442 121.912 120.400 0.116 0.000 2.412 67 D HA 0.225 4.865 4.640 -0.001 0.000 0.257 67 D C -0.374 175.873 176.300 -0.088 0.000 1.217 67 D CA 0.559 54.559 54.000 -0.001 0.000 0.897 67 D CB 0.679 41.528 40.800 0.082 0.000 1.132 67 D HN 0.083 nan 8.370 nan 0.000 0.493 68 V N 0.635 120.463 119.914 -0.143 0.000 3.160 68 V HA 0.808 4.928 4.120 -0.001 0.000 0.310 68 V C -0.453 175.579 176.094 -0.104 0.000 1.181 68 V CA -0.804 61.414 62.300 -0.136 0.000 1.047 68 V CB 2.936 34.642 31.823 -0.194 0.000 1.068 68 V HN 0.373 nan 8.190 nan 0.000 0.441 69 K N 0.000 120.349 120.400 -0.084 0.000 2.780 69 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 69 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 69 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 69 K HN 0.000 nan 8.250 nan 0.000 0.543