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 1bhb_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 0.000 177.564 177.584 -0.034 0.000 0.000 2 A CA 0.000 52.020 52.037 -0.029 0.000 0.000 2 A CB 0.000 18.983 19.000 -0.029 0.000 0.000 3 Q N 0.908 120.688 119.800 -0.034 0.000 2.437 3 Q HA -0.051 4.252 4.340 -0.062 0.000 0.210 3 Q C 1.533 177.512 176.000 -0.035 0.000 0.972 3 Q CA 1.768 57.547 55.803 -0.040 0.000 0.903 3 Q CB -0.121 28.595 28.738 -0.037 0.000 0.967 3 Q HN 1.033 nan 8.270 nan 0.000 0.486 4 I N -2.584 117.969 120.570 -0.028 0.000 3.735 4 I HA 0.133 4.266 4.170 -0.062 0.000 0.310 4 I C -0.460 175.645 176.117 -0.020 0.000 1.270 4 I CA 0.588 61.874 61.300 -0.023 0.000 1.207 4 I CB -1.446 36.543 38.000 -0.019 0.000 1.013 4 I HN -0.056 nan 8.210 nan 0.000 0.452 5 T N 2.065 116.605 114.554 -0.024 0.000 3.032 5 T HA -0.127 4.186 4.350 -0.062 0.000 0.453 5 T C 1.196 175.890 174.700 -0.009 0.000 0.774 5 T CA 0.661 62.752 62.100 -0.015 0.000 2.352 5 T CB -1.813 67.049 68.868 -0.010 0.000 1.663 5 T HN 0.744 nan 8.240 nan 0.000 0.599 6 G N 1.774 110.564 108.800 -0.016 0.000 2.443 6 G HA2 0.073 3.996 3.960 -0.062 0.000 0.219 6 G HA3 0.073 3.996 3.960 -0.062 0.000 0.219 6 G C 0.510 175.399 174.900 -0.019 0.000 1.131 6 G CA 0.780 45.868 45.100 -0.020 0.000 0.775 6 G HN 0.919 nan 8.290 nan 0.000 0.547 7 R N -0.944 119.548 120.500 -0.013 0.000 2.680 7 R HA 0.452 4.755 4.340 -0.062 0.000 0.269 7 R C -3.263 173.062 176.300 0.042 0.000 1.026 7 R CA -1.821 54.275 56.100 -0.006 0.000 0.889 7 R CB 0.908 31.172 30.300 -0.061 0.000 1.241 7 R HN -0.178 nan 8.270 nan 0.000 0.463 8 P HA 0.089 nan 4.420 nan 0.000 0.252 8 P C -0.267 177.164 177.300 0.217 0.000 1.727 8 P CA -0.258 62.941 63.100 0.165 0.000 1.134 8 P CB 0.777 32.584 31.700 0.178 0.000 1.876 9 E N 0.353 120.674 120.200 0.201 0.000 2.338 9 E HA -0.188 4.125 4.350 -0.062 0.000 0.197 9 E C 1.423 178.235 176.600 0.353 0.000 1.007 9 E CA 0.515 57.068 56.400 0.256 0.000 0.849 9 E CB -0.719 29.083 29.700 0.169 0.000 0.774 9 E HN 0.412 nan 8.360 nan 0.000 0.506 10 W N 1.200 122.585 121.300 0.142 0.000 2.409 10 W HA 0.039 4.665 4.660 -0.058 0.000 0.299 10 W C 1.468 178.086 176.519 0.165 0.000 1.203 10 W CA 0.986 58.408 57.345 0.129 0.000 1.298 10 W CB -0.023 29.486 29.460 0.082 0.000 1.127 10 W HN 0.013 nan 8.180 nan 0.000 0.528 11 I N -0.252 120.354 120.570 0.059 0.000 2.353 11 I HA -0.258 3.874 4.170 -0.062 0.000 0.248 11 I C 2.289 178.447 176.117 0.068 0.000 1.119 11 I CA 1.208 62.445 61.300 -0.105 0.000 1.417 11 I CB -1.875 36.126 38.000 0.001 0.000 1.078 11 I HN 0.291 nan 8.210 nan 0.000 0.421 12 W N 1.495 122.812 121.300 0.028 0.000 2.388 12 W HA -0.225 4.409 4.660 -0.044 0.000 0.294 12 W C 2.317 178.915 176.519 0.131 0.000 1.212 12 W CA 0.881 58.259 57.345 0.055 0.000 1.271 12 W CB -0.021 29.478 29.460 0.066 0.000 1.126 12 W HN 0.098 nan 8.180 nan 0.000 0.535 13 L N 1.803 123.245 121.223 0.365 0.000 2.109 13 L HA 0.000 4.303 4.340 -0.062 0.000 0.207 13 L C 2.549 180.363 176.870 1.573 0.000 1.086 13 L CA 2.636 57.934 54.840 0.762 0.000 0.760 13 L CB -1.185 41.067 42.059 0.321 0.000 0.910 13 L HN -0.077 nan 8.230 nan 0.000 0.437 14 A N -0.470 122.739 122.820 0.648 0.000 1.902 14 A HA -0.146 4.137 4.320 -0.062 0.000 0.217 14 A C 2.231 179.799 177.584 -0.027 0.000 1.181 14 A CA 1.950 54.207 52.037 0.367 0.000 0.623 14 A CB -0.847 18.035 19.000 -0.198 0.000 0.818 14 A HN 0.488 nan 8.150 nan 0.000 0.443 15 L N -0.754 120.361 121.223 -0.180 0.000 2.056 15 L HA -0.077 4.226 4.340 -0.062 0.000 0.207 15 L C 2.821 179.393 176.870 -0.498 0.000 1.078 15 L CA 1.071 55.714 54.840 -0.328 0.000 0.749 15 L CB -0.692 41.143 42.059 -0.373 0.000 0.901 15 L HN 0.470 nan 8.230 nan 0.000 0.433 16 G N -1.061 107.335 108.800 -0.674 0.000 2.422 16 G HA2 -0.212 3.710 3.960 -0.062 0.000 0.218 16 G HA3 -0.212 3.710 3.960 -0.062 0.000 0.218 16 G C 1.587 175.937 174.900 -0.916 0.000 1.146 16 G CA 1.259 45.920 45.100 -0.732 0.000 0.769 16 G HN 0.286 nan 8.290 nan 0.000 0.547 17 T N 1.373 114.884 114.554 -1.740 0.000 2.857 17 T HA 0.132 4.445 4.350 -0.062 0.000 0.266 17 T C 2.810 177.390 174.700 -0.201 0.000 1.048 17 T CA 1.215 62.556 62.100 -1.265 0.000 1.139 17 T CB -0.217 67.766 68.868 -1.474 0.000 0.874 17 T HN 0.351 nan 8.240 nan 0.000 0.455 18 A N 1.128 123.822 122.820 -0.210 0.000 1.898 18 A HA 0.082 4.365 4.320 -0.062 0.000 0.216 18 A C 2.273 179.793 177.584 -0.107 0.000 1.181 18 A CA 1.002 53.007 52.037 -0.054 0.000 0.620 18 A CB -0.844 18.105 19.000 -0.084 0.000 0.819 18 A HN 0.456 nan 8.150 nan 0.000 0.442 19 L N -1.155 119.954 121.223 -0.191 0.000 2.017 19 L HA -0.186 4.117 4.340 -0.062 0.000 0.208 19 L C 2.757 179.553 176.870 -0.123 0.000 1.073 19 L CA 2.000 56.740 54.840 -0.167 0.000 0.745 19 L CB -0.210 41.721 42.059 -0.214 0.000 0.894 19 L HN 0.593 nan 8.230 nan 0.000 0.432 20 M N -0.922 118.601 119.600 -0.129 0.000 2.149 20 M HA -0.162 4.281 4.480 -0.062 0.000 0.261 20 M C 1.975 178.253 176.300 -0.036 0.000 1.064 20 M CA 2.084 57.345 55.300 -0.064 0.000 1.102 20 M CB -0.461 32.112 32.600 -0.044 0.000 1.369 20 M HN 0.325 nan 8.290 nan 0.000 0.408 21 G N 0.575 109.356 108.800 -0.030 0.000 2.433 21 G HA2 -0.221 3.702 3.960 -0.062 0.000 0.216 21 G HA3 -0.221 3.702 3.960 -0.062 0.000 0.216 21 G C 1.221 175.975 174.900 -0.243 0.000 1.186 21 G CA 0.836 45.727 45.100 -0.349 0.000 0.779 21 G HN 0.397 nan 8.290 nan 0.000 0.543 22 L N 1.541 122.673 121.223 -0.151 0.000 2.131 22 L HA 0.086 4.389 4.340 -0.062 0.000 0.210 22 L C 3.046 179.910 176.870 -0.010 0.000 1.092 22 L CA 1.686 56.470 54.840 -0.093 0.000 0.759 22 L CB -0.779 41.223 42.059 -0.094 0.000 0.903 22 L HN 0.266 nan 8.230 nan 0.000 0.435 23 G N -1.980 106.816 108.800 -0.008 0.000 2.402 23 G HA2 -0.225 3.698 3.960 -0.062 0.000 0.216 23 G HA3 -0.225 3.698 3.960 -0.062 0.000 0.216 23 G C 1.562 176.514 174.900 0.085 0.000 1.162 23 G CA 1.224 46.368 45.100 0.073 0.000 0.777 23 G HN 0.369 nan 8.290 nan 0.000 0.539 24 T N 1.279 115.828 114.554 -0.007 0.000 2.777 24 T HA -0.047 4.266 4.350 -0.062 0.000 0.266 24 T C 2.356 177.091 174.700 0.057 0.000 1.040 24 T CA 0.837 62.933 62.100 -0.007 0.000 1.141 24 T CB -0.167 68.653 68.868 -0.079 0.000 0.868 24 T HN 0.057 nan 8.240 nan 0.000 0.444 25 L N 0.156 121.383 121.223 0.007 0.000 2.017 25 L HA -0.045 4.258 4.340 -0.062 0.000 0.208 25 L C 2.230 179.163 176.870 0.105 0.000 1.073 25 L CA 1.532 56.382 54.840 0.018 0.000 0.745 25 L CB -0.899 41.139 42.059 -0.036 0.000 0.894 25 L HN 0.269 nan 8.230 nan 0.000 0.432 26 Y N -0.833 119.463 120.300 -0.007 0.000 2.224 26 Y HA -0.314 4.185 4.550 -0.085 0.000 0.289 26 Y C 2.438 178.360 175.900 0.036 0.000 1.146 26 Y CA 1.145 59.248 58.100 0.006 0.000 1.182 26 Y CB -0.693 37.771 38.460 0.008 0.000 0.983 26 Y HN 0.216 nan 8.280 nan 0.000 0.524 27 F N -0.101 119.737 119.950 -0.187 0.000 2.186 27 F HA -0.165 4.357 4.527 -0.009 0.000 0.299 27 F C 1.883 177.546 175.800 -0.229 0.000 1.090 27 F CA 1.437 59.259 58.000 -0.297 0.000 1.307 27 F CB -0.445 38.425 39.000 -0.217 0.000 1.019 27 F HN 0.042 nan 8.300 nan 0.000 0.489 28 L N -0.933 120.244 121.223 -0.076 0.000 2.093 28 L HA -0.183 4.120 4.340 -0.062 0.000 0.208 28 L C 2.352 179.131 176.870 -0.151 0.000 1.085 28 L CA 0.690 55.453 54.840 -0.128 0.000 0.755 28 L CB -0.704 41.346 42.059 -0.015 0.000 0.904 28 L HN -0.028 nan 8.230 nan 0.000 0.435 29 V N -0.122 119.731 119.914 -0.102 0.000 2.343 29 V HA -0.283 3.800 4.120 -0.062 0.000 0.247 29 V C 2.487 178.505 176.094 -0.126 0.000 1.051 29 V CA 1.682 63.943 62.300 -0.065 0.000 1.036 29 V CB -0.485 31.357 31.823 0.031 0.000 0.654 29 V HN 0.418 nan 8.190 nan 0.000 0.451 30 K N 0.105 120.351 120.400 -0.256 0.000 2.057 30 K HA -0.086 4.197 4.320 -0.062 0.000 0.206 30 K C 2.253 178.728 176.600 -0.209 0.000 1.050 30 K CA 1.428 57.550 56.287 -0.274 0.000 0.935 30 K CB -0.613 31.628 32.500 -0.433 0.000 0.715 30 K HN 0.552 nan 8.250 nan 0.000 0.439 31 G N 1.682 110.301 108.800 -0.302 0.000 2.432 31 G HA2 -0.249 3.674 3.960 -0.062 0.000 0.219 31 G HA3 -0.249 3.674 3.960 -0.062 0.000 0.219 31 G C 1.413 176.326 174.900 0.022 0.000 1.135 31 G CA 0.342 45.410 45.100 -0.054 0.000 0.767 31 G HN 0.131 nan 8.290 nan 0.000 0.550 32 M N 0.490 120.061 119.600 -0.049 0.000 2.117 32 M HA 0.107 4.549 4.480 -0.062 0.000 0.262 32 M C 1.677 177.962 176.300 -0.025 0.000 1.065 32 M CA 2.419 57.704 55.300 -0.024 0.000 1.114 32 M CB -0.312 32.269 32.600 -0.030 0.000 1.361 32 M HN 0.350 nan 8.290 nan 0.000 0.408 33 G N -0.691 108.087 108.800 -0.037 0.000 2.010 33 G HA2 -0.053 3.870 3.960 -0.062 0.000 0.088 33 G HA3 -0.053 3.870 3.960 -0.062 0.000 0.088 33 G C -0.232 174.649 174.900 -0.032 0.000 1.216 33 G CA 0.017 45.097 45.100 -0.034 0.000 1.074 33 G HN 0.318 nan 8.290 nan 0.000 0.300 38 D N -0.216 120.148 120.400 -0.060 0.000 2.548 38 D HA 0.483 5.086 4.640 -0.062 0.000 0.223 38 D C 0.410 176.672 176.300 -0.064 0.000 1.346 38 D CA 0.935 54.821 54.000 -0.191 0.000 1.318 38 D CB 1.523 41.952 40.800 -0.618 0.000 1.669 38 D HN 0.265 nan 8.370 nan 0.000 0.416 39 A N 0.353 123.213 122.820 0.067 0.000 2.610 39 A HA 0.448 4.731 4.320 -0.062 0.000 0.291 39 A C 0.054 177.762 177.584 0.207 0.000 1.086 39 A CA -0.306 51.798 52.037 0.112 0.000 0.677 39 A CB 2.144 21.207 19.000 0.105 0.000 1.278 39 A HN -0.089 nan 8.150 nan 0.000 0.414 40 K N 0.562 121.047 120.400 0.142 0.000 2.097 40 K HA -0.016 4.267 4.320 -0.062 0.000 0.205 40 K C 1.494 178.233 176.600 0.232 0.000 1.050 40 K CA 2.061 58.448 56.287 0.167 0.000 0.938 40 K CB -0.016 32.537 32.500 0.089 0.000 0.718 40 K HN 0.527 nan 8.250 nan 0.000 0.442 41 K N -0.285 120.228 120.400 0.188 0.000 2.025 41 K HA -0.126 4.157 4.320 -0.062 0.000 0.207 41 K C 2.111 178.831 176.600 0.200 0.000 1.049 41 K CA 1.425 57.810 56.287 0.164 0.000 0.933 41 K CB -0.547 32.028 32.500 0.126 0.000 0.714 41 K HN 0.225 nan 8.250 nan 0.000 0.438 42 F N 0.956 120.969 119.950 0.105 0.000 2.134 42 F HA -0.279 4.224 4.527 -0.040 0.000 0.299 42 F C 2.400 178.293 175.800 0.154 0.000 1.097 42 F CA 1.345 59.407 58.000 0.103 0.000 1.264 42 F CB -0.414 38.643 39.000 0.095 0.000 1.001 42 F HN 0.061 nan 8.300 nan 0.000 0.479 43 Y N 0.721 121.150 120.300 0.215 0.000 2.242 43 Y HA -0.082 4.447 4.550 -0.036 0.000 0.291 43 Y C 2.292 178.261 175.900 0.114 0.000 1.137 43 Y CA 1.288 59.475 58.100 0.145 0.000 1.181 43 Y CB -0.929 37.618 38.460 0.145 0.000 0.989 43 Y HN 0.092 nan 8.280 nan 0.000 0.527 44 A N 0.165 123.049 122.820 0.107 0.000 1.877 44 A HA -0.178 4.105 4.320 -0.062 0.000 0.216 44 A C 2.121 179.682 177.584 -0.038 0.000 1.186 44 A CA 2.035 54.086 52.037 0.024 0.000 0.620 44 A CB -1.096 17.956 19.000 0.086 0.000 0.822 44 A HN 0.455 nan 8.150 nan 0.000 0.443 45 I N 0.037 120.555 120.570 -0.087 0.000 2.226 45 I HA -0.189 3.944 4.170 -0.062 0.000 0.245 45 I C 2.508 178.442 176.117 -0.305 0.000 1.100 45 I CA 1.995 63.194 61.300 -0.168 0.000 1.374 45 I CB -0.597 37.304 38.000 -0.165 0.000 1.057 45 I HN 0.260 nan 8.210 nan 0.000 0.413 46 T N -0.658 113.674 114.554 -0.370 0.000 2.833 46 T HA -0.133 4.180 4.350 -0.062 0.000 0.269 46 T C 1.743 175.745 174.700 -1.165 0.000 1.054 46 T CA 1.843 63.651 62.100 -0.488 0.000 1.135 46 T CB -0.300 68.382 68.868 -0.311 0.000 0.869 46 T HN 0.349 nan 8.240 nan 0.000 0.466 47 T N 1.481 115.998 114.554 -0.062 0.000 3.067 47 T HA 0.248 4.561 4.350 -0.062 0.000 0.257 47 T C 1.371 176.020 174.700 -0.084 0.000 1.105 47 T CA 0.428 64.540 62.100 3.355 0.000 1.104 47 T CB -0.016 69.586 68.868 1.223 0.000 0.925 47 T HN 0.274 nan 8.240 nan 0.000 0.498 48 L N 0.596 121.680 121.223 -0.232 0.000 2.700 48 L HA 0.273 4.576 4.340 -0.062 0.000 0.234 48 L C 1.919 178.639 176.870 -0.250 0.000 1.156 48 L CA -0.084 54.660 54.840 -0.160 0.000 0.946 48 L CB 0.035 42.053 42.059 -0.068 0.000 1.216 48 L HN 0.057 nan 8.230 nan 0.000 0.493 49 V N 1.753 121.389 119.914 -0.463 0.000 2.295 49 V HA -0.147 3.936 4.120 -0.062 0.000 0.246 49 V C -0.212 175.740 176.094 -0.237 0.000 1.049 49 V CA 2.215 64.294 62.300 -0.369 0.000 1.024 49 V CB -0.895 30.631 31.823 -0.495 0.000 0.648 49 V HN 0.401 nan 8.190 nan 0.000 0.447 50 P HA -0.004 nan 4.420 nan 0.000 0.225 50 P C 1.402 178.682 177.300 -0.033 0.000 1.156 50 P CA 1.607 64.632 63.100 -0.125 0.000 0.787 50 P CB 0.000 31.626 31.700 -0.123 0.000 0.802 51 A N -0.016 122.771 122.820 -0.054 0.000 1.897 51 A HA -0.077 4.206 4.320 -0.062 0.000 0.215 51 A C 2.227 179.863 177.584 0.086 0.000 1.181 51 A CA 1.117 53.166 52.037 0.020 0.000 0.620 51 A CB -1.442 17.552 19.000 -0.011 0.000 0.821 51 A HN 0.110 nan 8.150 nan 0.000 0.443 52 I N -0.370 120.208 120.570 0.013 0.000 2.353 52 I HA -0.176 3.957 4.170 -0.062 0.000 0.248 52 I C 2.902 179.040 176.117 0.036 0.000 1.119 52 I CA 0.861 62.171 61.300 0.016 0.000 1.417 52 I CB -0.224 37.758 38.000 -0.030 0.000 1.078 52 I HN 0.323 nan 8.210 nan 0.000 0.421 53 A N 0.694 123.529 122.820 0.026 0.000 1.902 53 A HA -0.257 4.026 4.320 -0.062 0.000 0.217 53 A C 2.239 179.882 177.584 0.099 0.000 1.181 53 A CA 1.498 53.556 52.037 0.035 0.000 0.623 53 A CB -0.946 18.049 19.000 -0.008 0.000 0.818 53 A HN 0.470 nan 8.150 nan 0.000 0.443 54 F N 1.219 121.155 119.950 -0.023 0.000 2.186 54 F HA -0.105 4.352 4.527 -0.116 0.000 0.299 54 F C 2.385 178.228 175.800 0.071 0.000 1.090 54 F CA 2.149 60.158 58.000 0.014 0.000 1.307 54 F CB -0.562 38.426 39.000 -0.021 0.000 1.019 54 F HN 0.186 nan 8.300 nan 0.000 0.489 55 T N 1.176 115.782 114.554 0.087 0.000 2.746 55 T HA -0.174 4.139 4.350 -0.062 0.000 0.267 55 T C 2.070 176.720 174.700 -0.083 0.000 1.039 55 T CA 1.604 63.691 62.100 -0.021 0.000 1.142 55 T CB -0.171 68.739 68.868 0.069 0.000 0.866 55 T HN 0.175 nan 8.240 nan 0.000 0.444 56 M N 0.040 119.624 119.600 -0.026 0.000 2.132 56 M HA -0.027 4.415 4.480 -0.062 0.000 0.263 56 M C 2.203 178.473 176.300 -0.050 0.000 1.065 56 M CA 1.482 56.763 55.300 -0.032 0.000 1.122 56 M CB -0.960 31.643 32.600 0.005 0.000 1.365 56 M HN 0.330 nan 8.290 nan 0.000 0.411 57 Y N 0.935 121.138 120.300 -0.163 0.000 2.242 57 Y HA -0.192 4.329 4.550 -0.048 0.000 0.291 57 Y C 2.253 178.007 175.900 -0.242 0.000 1.137 57 Y CA 1.446 59.443 58.100 -0.173 0.000 1.181 57 Y CB -0.283 38.076 38.460 -0.168 0.000 0.989 57 Y HN 0.124 nan 8.280 nan 0.000 0.527 58 L N -0.983 120.071 121.223 -0.281 0.000 2.056 58 L HA -0.163 4.140 4.340 -0.062 0.000 0.207 58 L C 2.704 179.400 176.870 -0.289 0.000 1.078 58 L CA 1.945 56.561 54.840 -0.372 0.000 0.749 58 L CB -0.712 41.030 42.059 -0.529 0.000 0.901 58 L HN 0.282 nan 8.230 nan 0.000 0.433 59 S N -0.781 114.777 115.700 -0.237 0.000 2.402 59 S HA -0.233 4.200 4.470 -0.062 0.000 0.229 59 S C 2.045 176.472 174.600 -0.288 0.000 1.021 59 S CA 1.546 59.624 58.200 -0.203 0.000 0.974 59 S CB -0.273 62.840 63.200 -0.144 0.000 0.800 59 S HN 0.536 nan 8.310 nan 0.000 0.484 60 M N 0.422 119.810 119.600 -0.354 0.000 2.077 60 M HA 0.002 4.444 4.480 -0.062 0.000 0.261 60 M C 1.671 177.547 176.300 -0.706 0.000 1.070 60 M CA 1.347 56.324 55.300 -0.539 0.000 1.125 60 M CB -0.178 32.187 32.600 -0.392 0.000 1.339 60 M HN 0.290 nan 8.290 nan 0.000 0.409 61 L N 0.566 121.498 121.223 -0.485 0.000 2.131 61 L HA -0.172 4.131 4.340 -0.062 0.000 0.210 61 L C 2.430 179.227 176.870 -0.122 0.000 1.092 61 L CA 1.358 56.069 54.840 -0.215 0.000 0.759 61 L CB -1.464 40.444 42.059 -0.251 0.000 0.903 61 L HN 0.440 nan 8.230 nan 0.000 0.435 62 L N 0.024 121.130 121.223 -0.194 0.000 2.109 62 L HA 0.007 4.310 4.340 -0.062 0.000 0.207 62 L C 2.370 179.153 176.870 -0.145 0.000 1.086 62 L CA 1.822 56.589 54.840 -0.122 0.000 0.760 62 L CB -0.939 41.050 42.059 -0.115 0.000 0.910 62 L HN 0.159 nan 8.230 nan 0.000 0.437 63 G N -1.094 107.542 108.800 -0.273 0.000 2.446 63 G HA2 -0.317 3.606 3.960 -0.062 0.000 0.217 63 G HA3 -0.317 3.606 3.960 -0.062 0.000 0.217 63 G C 1.275 176.117 174.900 -0.096 0.000 1.168 63 G CA 1.203 46.151 45.100 -0.253 0.000 0.771 63 G HN 0.458 nan 8.290 nan 0.000 0.551 64 Y N 0.495 120.755 120.300 -0.068 0.000 2.337 64 Y HA 0.266 4.781 4.550 -0.059 0.000 0.293 64 Y C 2.251 178.066 175.900 -0.142 0.000 1.123 64 Y CA -0.285 57.756 58.100 -0.099 0.000 1.201 64 Y CB -0.786 37.612 38.460 -0.103 0.000 1.011 64 Y HN 0.325 nan 8.280 nan 0.000 0.545 65 G N 0.574 109.382 108.800 0.014 0.000 2.353 65 G HA2 -0.205 3.717 3.960 -0.062 0.000 0.294 65 G HA3 -0.205 3.717 3.960 -0.062 0.000 0.294 65 G C 0.429 175.198 174.900 -0.218 0.000 1.077 65 G CA 0.396 45.464 45.100 -0.054 0.000 1.098 65 G HN 0.252 nan 8.290 nan 0.000 0.511 66 L N -0.539 120.436 121.223 -0.413 0.000 2.546 66 L HA 0.154 4.457 4.340 -0.062 0.000 0.182 66 L C 2.702 178.794 176.870 -1.296 0.000 1.167 66 L CA 2.228 56.178 54.840 -1.483 0.000 0.845 66 L CB -1.161 39.412 42.059 -2.477 0.000 1.134 66 L HN 0.343 nan 8.230 nan 0.000 0.500 67 T N 0.053 115.572 114.554 1.608 0.000 2.896 67 T HA -0.062 4.250 4.350 -0.062 0.000 0.263 67 T C 1.927 177.128 174.700 0.835 0.000 1.050 67 T CA 0.824 64.742 62.100 3.031 0.000 1.140 67 T CB 0.083 68.510 68.868 -0.735 0.000 0.877 67 T HN 0.057 nan 8.240 nan 0.000 0.457 68 M N 0.945 120.845 119.600 0.499 0.000 2.254 68 M HA 0.101 4.544 4.480 -0.062 0.000 0.265 68 M C 0.408 176.798 176.300 0.149 0.000 1.066 68 M CA 0.909 56.337 55.300 0.213 0.000 1.123 68 M CB -0.252 32.413 32.600 0.109 0.000 1.388 68 M HN -0.016 nan 8.290 nan 0.000 0.425 69 V N 2.313 122.298 119.914 0.120 0.000 2.383 69 V HA 0.256 4.339 4.120 -0.062 0.000 0.264 69 V C -2.202 173.882 176.094 -0.017 0.000 1.001 69 V CA -1.382 60.940 62.300 0.036 0.000 0.828 69 V CB 0.751 32.569 31.823 -0.009 0.000 1.069 69 V HN 0.100 nan 8.190 nan 0.000 0.451 70 P HA 0.000 nan 4.420 nan 0.000 0.216 70 P CA 0.000 63.119 63.100 0.032 0.000 0.800 70 P CB 0.000 31.803 31.700 0.172 0.000 0.726