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 1bha_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQITGRPEWI WLALGTALMG LGTLYFLVKG MGVXXPDAKK FYAITTLVPA DATA SEQUENCE IAFTMYLSML LGYGLTMVP 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 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.639 177.584 0.092 0.000 0.000 2 A CA 0.000 52.176 52.037 0.232 0.000 0.000 2 A CB 0.000 19.096 19.000 0.161 0.000 0.000 3 Q N 0.507 120.314 119.800 0.012 0.000 2.020 3 Q HA 0.037 4.331 4.340 -0.076 0.000 0.198 3 Q C 0.678 176.435 176.000 -0.404 0.000 0.974 3 Q CA 1.242 56.912 55.803 -0.221 0.000 0.829 3 Q CB 0.106 28.683 28.738 -0.270 0.000 0.894 3 Q HN 0.735 nan 8.270 nan 0.000 0.433 4 I N 1.913 121.982 120.570 -0.836 0.000 2.243 4 I HA 0.055 4.179 4.170 -0.076 0.000 0.289 4 I C 1.296 177.294 176.117 -0.198 0.000 1.140 4 I CA 0.194 61.100 61.300 -0.657 0.000 1.289 4 I CB -0.137 37.158 38.000 -1.175 0.000 1.498 4 I HN 0.060 nan 8.210 nan 0.000 0.561 5 T N 3.075 117.578 114.554 -0.085 0.000 3.055 5 T HA -0.011 4.293 4.350 -0.076 0.000 0.265 5 T C 1.919 176.635 174.700 0.027 0.000 1.111 5 T CA 1.374 63.491 62.100 0.029 0.000 1.118 5 T CB 0.124 69.007 68.868 0.025 0.000 0.909 5 T HN 0.688 nan 8.240 nan 0.000 0.501 6 G N 1.380 110.168 108.800 -0.020 0.000 2.459 6 G HA2 -0.129 3.785 3.960 -0.076 0.000 0.217 6 G HA3 -0.129 3.785 3.960 -0.076 0.000 0.217 6 G C 0.777 175.693 174.900 0.027 0.000 1.183 6 G CA 0.329 45.424 45.100 -0.008 0.000 0.776 6 G HN 0.364 nan 8.290 nan 0.000 0.552 7 R N 0.788 121.316 120.500 0.046 0.000 2.229 7 R HA 0.358 4.652 4.340 -0.076 0.000 0.328 7 R C -1.417 174.989 176.300 0.176 0.000 1.009 7 R CA -2.334 53.827 56.100 0.101 0.000 0.864 7 R CB 1.749 32.119 30.300 0.116 0.000 1.085 7 R HN 0.101 nan 8.270 nan 0.000 0.453 8 P HA -0.120 nan 4.420 nan 0.000 0.229 8 P C 0.534 177.974 177.300 0.234 0.000 1.160 8 P CA 0.796 64.000 63.100 0.174 0.000 0.777 8 P CB 0.462 32.224 31.700 0.103 0.000 0.814 9 E N -0.893 119.435 120.200 0.214 0.000 2.106 9 E HA -0.175 4.129 4.350 -0.076 0.000 0.192 9 E C 1.806 178.591 176.600 0.309 0.000 0.984 9 E CA 0.714 57.260 56.400 0.242 0.000 0.806 9 E CB -0.478 29.325 29.700 0.170 0.000 0.750 9 E HN 0.184 nan 8.360 nan 0.000 0.458 10 W N 0.836 122.209 121.300 0.122 0.000 2.388 10 W HA -0.114 4.510 4.660 -0.059 0.000 0.294 10 W C 1.671 178.272 176.519 0.135 0.000 1.212 10 W CA 0.790 58.190 57.345 0.092 0.000 1.271 10 W CB 0.113 29.599 29.460 0.043 0.000 1.126 10 W HN 0.074 nan 8.180 nan 0.000 0.535 11 I N -0.122 120.717 120.570 0.449 0.000 2.315 11 I HA -0.293 3.831 4.170 -0.076 0.000 0.248 11 I C 2.231 178.478 176.117 0.217 0.000 1.117 11 I CA 1.403 62.901 61.300 0.331 0.000 1.404 11 I CB -1.706 36.494 38.000 0.333 0.000 1.071 11 I HN 0.341 nan 8.210 nan 0.000 0.419 12 W N 1.658 123.004 121.300 0.076 0.000 2.388 12 W HA -0.174 4.455 4.660 -0.051 0.000 0.294 12 W C 2.284 178.834 176.519 0.051 0.000 1.212 12 W CA 0.808 58.179 57.345 0.044 0.000 1.271 12 W CB -0.102 29.385 29.460 0.045 0.000 1.126 12 W HN 0.081 nan 8.180 nan 0.000 0.535 13 L N 1.167 122.463 121.223 0.122 0.000 2.027 13 L HA -0.167 4.127 4.340 -0.076 0.000 0.206 13 L C 2.768 180.174 176.870 0.893 0.000 1.074 13 L CA 1.846 56.886 54.840 0.333 0.000 0.745 13 L CB -0.872 41.135 42.059 -0.088 0.000 0.898 13 L HN -0.058 nan 8.230 nan 0.000 0.433 14 A N -0.356 122.630 122.820 0.278 0.000 1.933 14 A HA -0.250 4.024 4.320 -0.076 0.000 0.218 14 A C 2.198 179.751 177.584 -0.052 0.000 1.175 14 A CA 1.813 53.989 52.037 0.232 0.000 0.628 14 A CB -0.771 18.014 19.000 -0.360 0.000 0.814 14 A HN 0.500 nan 8.150 nan 0.000 0.444 15 L N -0.509 120.599 121.223 -0.193 0.000 2.056 15 L HA -0.034 4.261 4.340 -0.076 0.000 0.207 15 L C 2.441 178.961 176.870 -0.583 0.000 1.078 15 L CA 1.741 56.391 54.840 -0.318 0.000 0.749 15 L CB -0.527 41.372 42.059 -0.266 0.000 0.901 15 L HN 0.355 nan 8.230 nan 0.000 0.433 16 G N -1.601 106.669 108.800 -0.882 0.000 2.418 16 G HA2 -0.228 3.686 3.960 -0.076 0.000 0.217 16 G HA3 -0.228 3.686 3.960 -0.076 0.000 0.217 16 G C 1.433 175.653 174.900 -1.133 0.000 1.158 16 G CA 1.136 45.646 45.100 -0.984 0.000 0.771 16 G HN 0.406 nan 8.290 nan 0.000 0.545 17 T N 1.537 114.760 114.554 -2.219 0.000 2.821 17 T HA 0.089 4.393 4.350 -0.076 0.000 0.267 17 T C 2.773 177.356 174.700 -0.196 0.000 1.046 17 T CA 1.305 62.565 62.100 -1.399 0.000 1.139 17 T CB -0.237 68.094 68.868 -0.895 0.000 0.871 17 T HN 0.356 nan 8.240 nan 0.000 0.454 18 A N 1.004 123.686 122.820 -0.230 0.000 1.929 18 A HA 0.120 4.394 4.320 -0.076 0.000 0.216 18 A C 2.244 179.754 177.584 -0.123 0.000 1.176 18 A CA 0.939 52.941 52.037 -0.058 0.000 0.628 18 A CB -0.717 18.248 19.000 -0.059 0.000 0.816 18 A HN 0.466 nan 8.150 nan 0.000 0.444 19 L N -1.090 120.003 121.223 -0.218 0.000 2.027 19 L HA -0.150 4.144 4.340 -0.076 0.000 0.206 19 L C 2.518 179.307 176.870 -0.135 0.000 1.074 19 L CA 1.551 56.284 54.840 -0.178 0.000 0.745 19 L CB -0.218 41.695 42.059 -0.242 0.000 0.898 19 L HN 0.279 nan 8.230 nan 0.000 0.433 20 M N -0.604 118.901 119.600 -0.159 0.000 2.159 20 M HA -0.100 4.334 4.480 -0.076 0.000 0.263 20 M C 2.266 178.529 176.300 -0.061 0.000 1.063 20 M CA 1.617 56.861 55.300 -0.094 0.000 1.110 20 M CB -1.712 30.842 32.600 -0.078 0.000 1.374 20 M HN 0.458 nan 8.290 nan 0.000 0.411 21 G N 0.091 108.856 108.800 -0.059 0.000 2.408 21 G HA2 -0.170 3.744 3.960 -0.076 0.000 0.217 21 G HA3 -0.170 3.744 3.960 -0.076 0.000 0.217 21 G C 1.534 176.285 174.900 -0.249 0.000 1.150 21 G CA 0.510 45.429 45.100 -0.301 0.000 0.776 21 G HN 0.377 nan 8.290 nan 0.000 0.542 22 L N 1.489 122.613 121.223 -0.165 0.000 2.027 22 L HA 0.190 4.484 4.340 -0.076 0.000 0.206 22 L C 2.782 179.635 176.870 -0.028 0.000 1.074 22 L CA 2.356 57.112 54.840 -0.140 0.000 0.745 22 L CB -0.975 41.045 42.059 -0.065 0.000 0.898 22 L HN 0.149 nan 8.230 nan 0.000 0.433 23 G N -1.943 106.878 108.800 0.035 0.000 2.422 23 G HA2 -0.238 3.676 3.960 -0.076 0.000 0.218 23 G HA3 -0.238 3.676 3.960 -0.076 0.000 0.218 23 G C 1.437 176.393 174.900 0.093 0.000 1.146 23 G CA 1.171 46.338 45.100 0.113 0.000 0.769 23 G HN 0.434 nan 8.290 nan 0.000 0.547 24 T N 0.822 115.367 114.554 -0.014 0.000 2.867 24 T HA -0.046 4.258 4.350 -0.076 0.000 0.268 24 T C 2.264 176.987 174.700 0.037 0.000 1.057 24 T CA 0.964 63.058 62.100 -0.010 0.000 1.136 24 T CB -0.112 68.705 68.868 -0.085 0.000 0.874 24 T HN 0.189 nan 8.240 nan 0.000 0.466 25 L N -0.278 120.899 121.223 -0.077 0.000 2.017 25 L HA -0.118 4.176 4.340 -0.076 0.000 0.208 25 L C 2.239 179.062 176.870 -0.078 0.000 1.073 25 L CA 1.647 56.398 54.840 -0.148 0.000 0.745 25 L CB -0.384 41.492 42.059 -0.304 0.000 0.894 25 L HN 0.173 nan 8.230 nan 0.000 0.432 26 Y N -1.148 119.156 120.300 0.006 0.000 2.224 26 Y HA -0.278 4.217 4.550 -0.093 0.000 0.289 26 Y C 2.266 178.189 175.900 0.038 0.000 1.146 26 Y CA 1.784 59.892 58.100 0.013 0.000 1.182 26 Y CB -0.731 37.737 38.460 0.014 0.000 0.983 26 Y HN 0.287 nan 8.280 nan 0.000 0.524 27 F N -0.334 119.665 119.950 0.082 0.000 2.186 27 F HA -0.175 4.342 4.527 -0.017 0.000 0.299 27 F C 1.808 177.587 175.800 -0.036 0.000 1.090 27 F CA 1.304 59.301 58.000 -0.006 0.000 1.307 27 F CB -0.390 38.575 39.000 -0.059 0.000 1.019 27 F HN -0.062 nan 8.300 nan 0.000 0.489 28 L N -1.050 120.217 121.223 0.073 0.000 2.072 28 L HA -0.163 4.131 4.340 -0.076 0.000 0.205 28 L C 2.341 179.174 176.870 -0.062 0.000 1.079 28 L CA 0.658 55.485 54.840 -0.022 0.000 0.752 28 L CB -0.704 41.370 42.059 0.025 0.000 0.906 28 L HN -0.048 nan 8.230 nan 0.000 0.436 29 V N -0.031 119.868 119.914 -0.024 0.000 2.343 29 V HA -0.280 3.794 4.120 -0.076 0.000 0.247 29 V C 2.397 178.477 176.094 -0.024 0.000 1.051 29 V CA 1.753 64.047 62.300 -0.011 0.000 1.036 29 V CB -0.451 31.386 31.823 0.024 0.000 0.654 29 V HN 0.407 nan 8.190 nan 0.000 0.451 30 K N 0.028 120.400 120.400 -0.047 0.000 2.155 30 K HA -0.019 4.255 4.320 -0.076 0.000 0.203 30 K C 2.214 178.742 176.600 -0.120 0.000 1.052 30 K CA 1.119 57.361 56.287 -0.074 0.000 0.948 30 K CB -0.475 31.978 32.500 -0.078 0.000 0.728 30 K HN 0.544 nan 8.250 nan 0.000 0.448 31 G N 1.126 109.790 108.800 -0.226 0.000 2.404 31 G HA2 -0.227 3.687 3.960 -0.076 0.000 0.215 31 G HA3 -0.227 3.687 3.960 -0.076 0.000 0.215 31 G C 1.462 176.365 174.900 0.004 0.000 1.174 31 G CA 0.560 45.564 45.100 -0.160 0.000 0.780 31 G HN 0.117 nan 8.290 nan 0.000 0.537 32 M N 0.720 120.305 119.600 -0.024 0.000 2.349 32 M HA 0.105 4.539 4.480 -0.076 0.000 0.266 32 M C 2.779 179.076 176.300 -0.004 0.000 1.076 32 M CA 1.028 56.327 55.300 -0.001 0.000 1.126 32 M CB -0.036 32.559 32.600 -0.007 0.000 1.392 32 M HN 0.290 nan 8.290 nan 0.000 0.440 33 G N 0.157 108.950 108.800 -0.011 0.000 2.403 33 G HA2 0.002 3.917 3.960 -0.076 0.000 0.216 33 G HA3 0.002 3.917 3.960 -0.076 0.000 0.216 33 G C 0.783 175.679 174.900 -0.006 0.000 1.154 33 G CA 0.541 45.637 45.100 -0.007 0.000 0.784 33 G HN 0.332 nan 8.290 nan 0.000 0.538 38 D N 0.547 120.974 120.400 0.044 0.000 2.323 38 D HA 0.237 4.831 4.640 -0.076 0.000 0.209 38 D C 1.757 178.128 176.300 0.119 0.000 0.973 38 D CA 1.067 55.110 54.000 0.072 0.000 0.874 38 D CB 0.096 40.927 40.800 0.051 0.000 0.930 38 D HN 0.318 nan 8.370 nan 0.000 0.521 39 A N 0.383 123.255 122.820 0.087 0.000 2.015 39 A HA -0.142 4.132 4.320 -0.076 0.000 0.219 39 A C 2.022 179.743 177.584 0.227 0.000 1.163 39 A CA 1.001 53.117 52.037 0.132 0.000 0.646 39 A CB -0.266 18.761 19.000 0.045 0.000 0.806 39 A HN 0.142 nan 8.150 nan 0.000 0.448 40 K N -0.100 120.391 120.400 0.152 0.000 2.057 40 K HA -0.084 4.190 4.320 -0.076 0.000 0.206 40 K C 1.992 178.731 176.600 0.232 0.000 1.050 40 K CA 1.446 57.831 56.287 0.162 0.000 0.935 40 K CB -0.124 32.427 32.500 0.086 0.000 0.715 40 K HN 0.402 nan 8.250 nan 0.000 0.439 41 K N 0.155 120.672 120.400 0.196 0.000 2.057 41 K HA -0.121 4.153 4.320 -0.076 0.000 0.206 41 K C 2.012 178.740 176.600 0.214 0.000 1.050 41 K CA 1.207 57.599 56.287 0.175 0.000 0.935 41 K CB -0.215 32.365 32.500 0.133 0.000 0.715 41 K HN 0.055 nan 8.250 nan 0.000 0.439 42 F N 0.812 120.831 119.950 0.116 0.000 2.126 42 F HA -0.277 4.217 4.527 -0.055 0.000 0.299 42 F C 2.260 178.159 175.800 0.164 0.000 1.096 42 F CA 1.391 59.459 58.000 0.113 0.000 1.255 42 F CB -0.348 38.714 39.000 0.104 0.000 0.997 42 F HN 0.042 nan 8.300 nan 0.000 0.479 43 Y N 0.596 121.030 120.300 0.225 0.000 2.200 43 Y HA -0.065 4.453 4.550 -0.053 0.000 0.290 43 Y C 2.313 178.297 175.900 0.139 0.000 1.137 43 Y CA 1.376 59.571 58.100 0.159 0.000 1.163 43 Y CB -0.868 37.693 38.460 0.169 0.000 0.988 43 Y HN 0.080 nan 8.280 nan 0.000 0.518 44 A N 0.700 123.642 122.820 0.204 0.000 1.902 44 A HA -0.161 4.113 4.320 -0.076 0.000 0.217 44 A C 2.192 179.799 177.584 0.038 0.000 1.181 44 A CA 1.876 53.985 52.037 0.120 0.000 0.623 44 A CB -0.939 18.149 19.000 0.148 0.000 0.818 44 A HN 0.505 nan 8.150 nan 0.000 0.443 45 I N 0.020 120.570 120.570 -0.033 0.000 2.226 45 I HA -0.175 3.949 4.170 -0.076 0.000 0.245 45 I C 2.427 178.385 176.117 -0.264 0.000 1.100 45 I CA 1.967 63.190 61.300 -0.127 0.000 1.374 45 I CB -1.774 36.146 38.000 -0.134 0.000 1.057 45 I HN 0.251 nan 8.210 nan 0.000 0.413 46 T N 0.475 114.837 114.554 -0.319 0.000 2.881 46 T HA -0.128 4.176 4.350 -0.076 0.000 0.270 46 T C 1.770 175.865 174.700 -1.009 0.000 1.068 46 T CA 1.719 63.563 62.100 -0.427 0.000 1.131 46 T CB -0.221 68.466 68.868 -0.302 0.000 0.871 46 T HN 0.355 nan 8.240 nan 0.000 0.479 47 T N 1.218 115.776 114.554 0.007 0.000 3.054 47 T HA 0.183 4.487 4.350 -0.076 0.000 0.259 47 T C 1.149 175.735 174.700 -0.190 0.000 1.092 47 T CA 0.398 67.064 62.100 7.609 0.000 1.121 47 T CB 0.005 69.730 68.868 1.430 0.000 0.912 47 T HN 0.124 nan 8.240 nan 0.000 0.489 48 L N 0.981 122.087 121.223 -0.195 0.000 2.741 48 L HA 0.318 4.612 4.340 -0.076 0.000 0.237 48 L C 1.793 178.510 176.870 -0.256 0.000 1.178 48 L CA 0.269 55.026 54.840 -0.139 0.000 0.973 48 L CB -0.096 41.945 42.059 -0.030 0.000 1.255 48 L HN 0.038 nan 8.230 nan 0.000 0.498 49 V N 1.699 121.316 119.914 -0.495 0.000 2.295 49 V HA -0.156 3.918 4.120 -0.076 0.000 0.246 49 V C -0.343 175.603 176.094 -0.247 0.000 1.049 49 V CA 2.250 64.320 62.300 -0.385 0.000 1.024 49 V CB -0.932 30.588 31.823 -0.505 0.000 0.648 49 V HN 0.410 nan 8.190 nan 0.000 0.447 50 P HA -0.006 nan 4.420 nan 0.000 0.225 50 P C 1.420 178.694 177.300 -0.044 0.000 1.156 50 P CA 1.621 64.640 63.100 -0.134 0.000 0.787 50 P CB -0.005 31.618 31.700 -0.130 0.000 0.802 51 A N 0.051 122.836 122.820 -0.059 0.000 1.898 51 A HA -0.091 4.183 4.320 -0.076 0.000 0.216 51 A C 2.238 179.875 177.584 0.089 0.000 1.181 51 A CA 1.188 53.235 52.037 0.017 0.000 0.620 51 A CB -1.478 17.519 19.000 -0.005 0.000 0.819 51 A HN 0.110 nan 8.150 nan 0.000 0.442 52 I N -0.335 120.244 120.570 0.015 0.000 2.353 52 I HA -0.185 3.940 4.170 -0.076 0.000 0.248 52 I C 2.910 179.045 176.117 0.031 0.000 1.119 52 I CA 0.862 62.173 61.300 0.018 0.000 1.417 52 I CB -0.240 37.743 38.000 -0.029 0.000 1.078 52 I HN 0.326 nan 8.210 nan 0.000 0.421 53 A N 0.705 123.532 122.820 0.012 0.000 1.902 53 A HA -0.265 4.009 4.320 -0.076 0.000 0.217 53 A C 2.241 179.871 177.584 0.077 0.000 1.181 53 A CA 1.559 53.602 52.037 0.010 0.000 0.623 53 A CB -0.957 18.019 19.000 -0.039 0.000 0.818 53 A HN 0.473 nan 8.150 nan 0.000 0.443 54 F N 1.288 121.219 119.950 -0.031 0.000 2.146 54 F HA -0.111 4.338 4.527 -0.131 0.000 0.298 54 F C 2.402 178.256 175.800 0.091 0.000 1.096 54 F CA 2.175 60.188 58.000 0.022 0.000 1.275 54 F CB -0.620 38.372 39.000 -0.013 0.000 1.008 54 F HN 0.192 nan 8.300 nan 0.000 0.480 55 T N 1.024 115.642 114.554 0.107 0.000 2.788 55 T HA -0.221 4.083 4.350 -0.076 0.000 0.268 55 T C 2.028 176.692 174.700 -0.061 0.000 1.044 55 T CA 1.948 64.062 62.100 0.024 0.000 1.139 55 T CB -0.280 68.656 68.868 0.114 0.000 0.867 55 T HN 0.281 nan 8.240 nan 0.000 0.454 56 M N -0.305 119.273 119.600 -0.036 0.000 2.175 56 M HA -0.018 4.416 4.480 -0.076 0.000 0.264 56 M C 2.157 178.408 176.300 -0.082 0.000 1.063 56 M CA 1.450 56.712 55.300 -0.063 0.000 1.119 56 M CB -0.332 32.250 32.600 -0.031 0.000 1.377 56 M HN 0.274 nan 8.290 nan 0.000 0.415 57 Y N 0.528 120.703 120.300 -0.208 0.000 2.373 57 Y HA -0.141 4.369 4.550 -0.067 0.000 0.293 57 Y C 1.907 177.625 175.900 -0.303 0.000 1.129 57 Y CA 1.062 59.015 58.100 -0.246 0.000 1.226 57 Y CB 0.049 38.353 38.460 -0.259 0.000 1.000 57 Y HN 0.082 nan 8.280 nan 0.000 0.549 58 L N -0.074 120.928 121.223 -0.368 0.000 2.095 58 L HA -0.092 4.202 4.340 -0.076 0.000 0.204 58 L C 2.670 179.449 176.870 -0.152 0.000 1.080 58 L CA 1.864 56.480 54.840 -0.373 0.000 0.759 58 L CB -0.837 40.951 42.059 -0.453 0.000 0.914 58 L HN 0.351 nan 8.230 nan 0.000 0.439 59 S N -1.225 114.359 115.700 -0.193 0.000 2.419 59 S HA -0.269 4.155 4.470 -0.076 0.000 0.233 59 S C 1.972 176.387 174.600 -0.309 0.000 1.016 59 S CA 1.645 59.574 58.200 -0.452 0.000 0.974 59 S CB -0.620 62.270 63.200 -0.517 0.000 0.786 59 S HN 0.569 nan 8.310 nan 0.000 0.492 60 M N -0.106 119.334 119.600 -0.266 0.000 2.429 60 M HA 0.245 4.679 4.480 -0.076 0.000 0.265 60 M C 1.961 178.123 176.300 -0.230 0.000 1.120 60 M CA 0.604 55.770 55.300 -0.224 0.000 1.173 60 M CB -0.142 32.328 32.600 -0.217 0.000 1.343 60 M HN 0.391 nan 8.290 nan 0.000 0.464 61 L N 1.060 122.032 121.223 -0.419 0.000 1.955 61 L HA -0.189 4.105 4.340 -0.076 0.000 0.213 61 L C 1.931 178.779 176.870 -0.036 0.000 1.072 61 L CA 1.970 56.547 54.840 -0.438 0.000 0.755 61 L CB -0.802 40.723 42.059 -0.891 0.000 0.888 61 L HN 0.298 nan 8.230 nan 0.000 0.432 62 L N 0.301 121.519 121.223 -0.010 0.000 2.156 62 L HA 0.165 4.459 4.340 -0.076 0.000 0.208 62 L C 1.571 178.516 176.870 0.126 0.000 1.095 62 L CA 1.321 56.238 54.840 0.129 0.000 0.770 62 L CB -1.165 40.995 42.059 0.168 0.000 0.914 62 L HN 0.563 nan 8.230 nan 0.000 0.439 63 G N -1.357 107.478 108.800 0.059 0.000 2.256 63 G HA2 -0.356 3.558 3.960 -0.076 0.000 0.272 63 G HA3 -0.356 3.558 3.960 -0.076 0.000 0.272 63 G C 0.444 175.371 174.900 0.045 0.000 1.076 63 G CA 0.554 45.657 45.100 0.006 0.000 0.882 63 G HN 0.555 nan 8.290 nan 0.000 0.497 64 Y N -2.851 117.425 120.300 -0.040 0.000 2.462 64 Y HA 0.508 5.006 4.550 -0.086 0.000 0.253 64 Y C 1.705 177.587 175.900 -0.030 0.000 1.095 64 Y CA 0.605 58.688 58.100 -0.029 0.000 1.283 64 Y CB 0.351 38.794 38.460 -0.028 0.000 1.138 64 Y HN 0.315 nan 8.280 nan 0.000 0.522 65 G N 0.542 108.799 108.800 -0.904 0.000 3.528 65 G HA2 0.195 4.109 3.960 -0.076 0.000 0.266 65 G HA3 0.195 4.109 3.960 -0.076 0.000 0.266 65 G C 0.588 175.258 174.900 -0.382 0.000 1.004 65 G CA 0.199 44.864 45.100 -0.725 0.000 0.853 65 G HN 0.300 nan 8.290 nan 0.000 0.501 66 L N -0.240 120.808 121.223 -0.293 0.000 2.666 66 L HA 0.241 4.536 4.340 -0.076 0.000 0.184 66 L C 2.384 179.189 176.870 -0.108 0.000 1.092 66 L CA 1.479 56.214 54.840 -0.176 0.000 0.857 66 L CB -0.374 41.584 42.059 -0.168 0.000 1.281 66 L HN 0.075 nan 8.230 nan 0.000 0.489 67 T N 0.526 115.028 114.554 -0.087 0.000 2.777 67 T HA -0.154 4.150 4.350 -0.076 0.000 0.266 67 T C 1.968 176.646 174.700 -0.036 0.000 1.040 67 T CA 1.680 63.753 62.100 -0.045 0.000 1.141 67 T CB -0.056 68.799 68.868 -0.021 0.000 0.868 67 T HN 0.166 nan 8.240 nan 0.000 0.444 68 M N 0.837 120.412 119.600 -0.041 0.000 2.098 68 M HA 0.038 4.472 4.480 -0.076 0.000 0.262 68 M C 0.799 177.079 176.300 -0.034 0.000 1.072 68 M CA 0.923 56.209 55.300 -0.023 0.000 1.133 68 M CB 0.022 32.619 32.600 -0.004 0.000 1.344 68 M HN 0.168 nan 8.290 nan 0.000 0.414 69 V N -3.278 116.600 119.914 -0.060 0.000 3.007 69 V HA 0.601 4.675 4.120 -0.076 0.000 0.311 69 V C -2.849 173.201 176.094 -0.073 0.000 1.120 69 V CA -2.323 59.944 62.300 -0.055 0.000 0.980 69 V CB 1.195 32.991 31.823 -0.046 0.000 1.033 69 V HN -0.045 nan 8.190 nan 0.000 0.429 70 P HA 0.000 nan 4.420 nan 0.000 0.216 70 P CA 0.000 63.067 63.100 -0.055 0.000 0.800 70 P CB 0.000 31.678 31.700 -0.037 0.000 0.726