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 1pk3_1_A DATA FIRST_RESID 5 DATA SEQUENCE RANSHLRSQP IDWTIEEVIQ YIESNDNSLA VHGDLFRKHE IDGKALLRLN DATA SEQUENCE SEMMMKYMGL KLGPALKICN LVNKVN 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 R HA 0.000 nan 4.340 nan 0.000 0.000 5 R C 0.000 176.304 176.300 0.006 0.000 0.000 5 R CA 0.000 56.102 56.100 0.003 0.000 0.000 5 R CB 0.000 30.301 30.300 0.002 0.000 0.000 6 A N 1.809 124.633 122.820 0.007 0.000 2.630 6 A HA 0.310 4.631 4.320 0.003 0.000 0.290 6 A C 0.239 177.841 177.584 0.029 0.000 1.267 6 A CA 0.617 52.659 52.037 0.009 0.000 0.950 6 A CB -0.298 18.701 19.000 -0.001 0.000 1.144 6 A HN 0.853 nan 8.150 nan 0.000 0.527 7 N N -0.688 118.035 118.700 0.038 0.000 2.466 7 N HA -0.043 4.699 4.740 0.003 0.000 0.272 7 N C 0.679 176.188 175.510 -0.001 0.000 1.455 7 N CA 0.628 53.721 53.050 0.073 0.000 0.875 7 N CB -0.457 38.042 38.487 0.021 0.000 1.372 7 N HN 0.182 nan 8.380 nan 0.000 0.492 8 S N 0.679 116.395 115.700 0.027 0.000 2.442 8 S HA -0.248 4.223 4.470 0.003 0.000 0.236 8 S C 1.804 176.407 174.600 0.005 0.000 1.007 8 S CA 1.036 59.243 58.200 0.010 0.000 0.965 8 S CB -1.100 62.120 63.200 0.032 0.000 0.773 8 S HN 0.625 nan 8.310 nan 0.000 0.504 9 H N 1.905 120.903 119.070 -0.121 0.000 2.456 9 H HA 0.064 4.621 4.556 0.002 0.000 0.296 9 H C 1.839 177.231 175.328 0.106 0.000 1.079 9 H CA 1.277 57.177 56.048 -0.246 0.000 1.322 9 H CB -0.699 28.590 29.762 -0.789 0.000 1.388 9 H HN 0.445 nan 8.280 nan 0.000 0.538 10 L N 0.418 121.288 121.223 -0.589 0.000 2.156 10 L HA -0.021 4.321 4.340 0.003 0.000 0.208 10 L C 2.061 178.899 176.870 -0.053 0.000 1.095 10 L CA 0.934 55.572 54.840 -0.335 0.000 0.770 10 L CB -0.151 41.697 42.059 -0.351 0.000 0.914 10 L HN 0.140 nan 8.230 nan 0.000 0.439 11 R N 0.000 120.490 120.500 -0.016 0.000 2.568 11 R HA 0.131 4.473 4.340 0.003 0.000 0.288 11 R C -0.241 176.105 176.300 0.077 0.000 1.077 11 R CA -0.053 56.063 56.100 0.026 0.000 1.102 11 R CB 0.197 30.503 30.300 0.010 0.000 1.278 11 R HN 0.276 nan 8.270 nan 0.000 0.560 12 S N -1.163 114.632 115.700 0.158 0.000 2.550 12 S HA 0.274 4.746 4.470 0.003 0.000 0.270 12 S C -0.834 173.829 174.600 0.105 0.000 1.145 12 S CA -1.246 57.050 58.200 0.161 0.000 0.852 12 S CB 2.107 65.453 63.200 0.243 0.000 1.119 12 S HN -0.120 nan 8.310 nan 0.000 0.465 13 Q N 1.173 120.922 119.800 -0.086 0.000 2.364 13 Q HA 0.261 4.603 4.340 0.003 0.000 0.267 13 Q C -1.757 173.779 176.000 -0.774 0.000 0.999 13 Q CA -1.752 53.869 55.803 -0.303 0.000 0.886 13 Q CB 0.417 29.026 28.738 -0.216 0.000 1.243 13 Q HN 0.433 nan 8.270 nan 0.000 0.415 14 P HA -0.186 nan 4.420 nan 0.000 0.216 14 P C 1.321 178.053 177.300 -0.948 0.000 1.157 14 P CA 1.150 63.029 63.100 -2.036 0.000 0.880 14 P CB 0.060 30.917 31.700 -1.404 0.000 0.791 15 I N -0.775 119.484 120.570 -0.519 0.000 2.530 15 I HA -0.209 3.963 4.170 0.003 0.000 0.257 15 I C 0.583 176.610 176.117 -0.151 0.000 1.179 15 I CA 1.706 62.855 61.300 -0.251 0.000 1.440 15 I CB -0.057 37.837 38.000 -0.176 0.000 1.087 15 I HN -0.080 nan 8.210 nan 0.000 0.440 16 D N -0.512 119.784 120.400 -0.173 0.000 2.369 16 D HA -0.008 4.633 4.640 0.003 0.000 0.211 16 D C 0.056 176.434 176.300 0.131 0.000 1.077 16 D CA -0.074 53.914 54.000 -0.020 0.000 0.842 16 D CB 0.003 40.796 40.800 -0.012 0.000 0.947 16 D HN 0.191 nan 8.370 nan 0.000 0.509 17 W N 3.118 124.421 121.300 0.006 0.000 2.193 17 W HA 0.063 4.724 4.660 0.002 0.000 0.338 17 W C 1.458 177.993 176.519 0.027 0.000 1.310 17 W CA -0.631 56.726 57.345 0.020 0.000 1.243 17 W CB -0.112 29.357 29.460 0.014 0.000 1.165 17 W HN -0.189 nan 8.180 nan 0.000 0.566 18 T N -0.182 114.521 114.554 0.248 0.000 2.824 18 T HA 0.350 4.702 4.350 0.003 0.000 0.277 18 T C 1.401 176.177 174.700 0.127 0.000 0.975 18 T CA -0.659 61.527 62.100 0.145 0.000 0.966 18 T CB 0.912 69.834 68.868 0.090 0.000 1.054 18 T HN 0.334 nan 8.240 nan 0.000 0.533 19 I N 0.572 121.203 120.570 0.102 0.000 2.163 19 I HA -0.156 4.016 4.170 0.003 0.000 0.243 19 I C 2.761 178.901 176.117 0.038 0.000 1.085 19 I CA 1.373 62.734 61.300 0.101 0.000 1.347 19 I CB -0.382 37.680 38.000 0.102 0.000 1.044 19 I HN 0.664 nan 8.210 nan 0.000 0.408 20 E N 0.873 121.081 120.200 0.012 0.000 2.110 20 E HA -0.228 4.124 4.350 0.003 0.000 0.193 20 E C 2.015 178.545 176.600 -0.117 0.000 0.988 20 E CA 1.252 57.629 56.400 -0.038 0.000 0.804 20 E CB -0.267 29.421 29.700 -0.021 0.000 0.745 20 E HN 0.590 nan 8.360 nan 0.000 0.458 21 E N 0.283 120.409 120.200 -0.124 0.000 2.150 21 E HA -0.090 4.262 4.350 0.003 0.000 0.193 21 E C 2.208 178.483 176.600 -0.541 0.000 0.985 21 E CA 0.679 56.891 56.400 -0.312 0.000 0.814 21 E CB 0.086 29.620 29.700 -0.276 0.000 0.752 21 E HN 0.020 nan 8.360 nan 0.000 0.466 22 V N 1.562 121.315 119.914 -0.268 0.000 2.295 22 V HA -0.259 3.863 4.120 0.003 0.000 0.246 22 V C 2.224 178.111 176.094 -0.344 0.000 1.049 22 V CA 1.529 63.707 62.300 -0.204 0.000 1.024 22 V CB -0.339 31.512 31.823 0.047 0.000 0.648 22 V HN 0.269 nan 8.190 nan 0.000 0.447 23 I N -0.568 119.812 120.570 -0.317 0.000 2.226 23 I HA -0.316 3.856 4.170 0.003 0.000 0.245 23 I C 2.666 178.564 176.117 -0.365 0.000 1.100 23 I CA 1.557 62.649 61.300 -0.345 0.000 1.374 23 I CB -0.412 37.473 38.000 -0.193 0.000 1.057 23 I HN 0.379 nan 8.210 nan 0.000 0.413 24 Q N -0.225 119.329 119.800 -0.409 0.000 2.061 24 Q HA -0.281 4.061 4.340 0.003 0.000 0.204 24 Q C 2.238 177.779 176.000 -0.766 0.000 0.984 24 Q CA 2.187 57.681 55.803 -0.515 0.000 0.846 24 Q CB -0.351 28.071 28.738 -0.526 0.000 0.902 24 Q HN 0.510 nan 8.270 nan 0.000 0.421 25 Y N 1.072 120.708 120.300 -1.107 0.000 2.128 25 Y HA -0.246 4.305 4.550 0.002 0.000 0.284 25 Y C 1.815 177.463 175.900 -0.421 0.000 1.154 25 Y CA 1.536 59.108 58.100 -0.879 0.000 1.149 25 Y CB -0.317 37.654 38.460 -0.815 0.000 0.976 25 Y HN 0.042 nan 8.280 nan 0.000 0.505 26 I N 0.187 120.449 120.570 -0.514 0.000 2.142 26 I HA -0.312 3.859 4.170 0.003 0.000 0.240 26 I C 2.338 178.239 176.117 -0.359 0.000 1.078 26 I CA 1.880 62.900 61.300 -0.467 0.000 1.343 26 I CB -0.544 37.205 38.000 -0.418 0.000 1.046 26 I HN 0.276 nan 8.210 nan 0.000 0.405 27 E N 0.889 120.906 120.200 -0.306 0.000 2.049 27 E HA -0.245 4.107 4.350 0.003 0.000 0.198 27 E C 2.254 178.739 176.600 -0.191 0.000 1.007 27 E CA 2.031 58.304 56.400 -0.212 0.000 0.809 27 E CB -0.256 29.334 29.700 -0.183 0.000 0.749 27 E HN 0.558 nan 8.360 nan 0.000 0.450 28 S N 0.769 116.339 115.700 -0.217 0.000 2.442 28 S HA -0.076 4.395 4.470 0.003 0.000 0.236 28 S C 1.519 176.034 174.600 -0.141 0.000 1.007 28 S CA 0.893 59.010 58.200 -0.138 0.000 0.965 28 S CB -0.068 63.091 63.200 -0.069 0.000 0.773 28 S HN 0.167 nan 8.310 nan 0.000 0.504 29 N N 0.945 119.499 118.700 -0.243 0.000 2.282 29 N HA 0.130 4.872 4.740 0.003 0.000 0.185 29 N C -0.657 174.756 175.510 -0.162 0.000 1.099 29 N CA 0.391 53.308 53.050 -0.221 0.000 0.878 29 N CB 0.463 38.714 38.487 -0.393 0.000 0.993 29 N HN 0.417 nan 8.380 nan 0.000 0.481 30 D N -0.123 120.184 120.400 -0.154 0.000 2.312 30 D HA 0.053 4.695 4.640 0.003 0.000 0.229 30 D C 0.137 176.388 176.300 -0.083 0.000 1.337 30 D CA -0.289 53.653 54.000 -0.097 0.000 0.964 30 D CB -0.046 40.704 40.800 -0.083 0.000 1.456 30 D HN -0.037 nan 8.370 nan 0.000 0.547 31 N N 1.101 119.761 118.700 -0.067 0.000 2.192 31 N HA -0.225 4.517 4.740 0.003 0.000 0.188 31 N C 1.543 177.022 175.510 -0.052 0.000 1.013 31 N CA 1.615 54.628 53.050 -0.061 0.000 0.863 31 N CB 0.331 38.790 38.487 -0.048 0.000 0.990 31 N HN 0.322 nan 8.380 nan 0.000 0.430 32 S N -0.011 115.668 115.700 -0.035 0.000 2.500 32 S HA -0.040 4.432 4.470 0.003 0.000 0.239 32 S C 1.643 176.236 174.600 -0.011 0.000 0.989 32 S CA 0.530 58.717 58.200 -0.021 0.000 0.951 32 S CB -0.209 62.992 63.200 0.002 0.000 0.759 32 S HN 0.352 nan 8.310 nan 0.000 0.523 33 L N 0.242 121.466 121.223 0.001 0.000 2.616 33 L HA 0.393 4.734 4.340 0.003 0.000 0.229 33 L C 2.707 179.574 176.870 -0.004 0.000 1.110 33 L CA 0.437 55.327 54.840 0.082 0.000 0.884 33 L CB -0.433 41.682 42.059 0.092 0.000 1.115 33 L HN 0.379 nan 8.230 nan 0.000 0.481 34 A N 0.226 123.003 122.820 -0.072 0.000 1.978 34 A HA -0.211 4.111 4.320 0.003 0.000 0.220 34 A C 2.355 179.882 177.584 -0.096 0.000 1.170 34 A CA 1.909 53.895 52.037 -0.085 0.000 0.636 34 A CB -0.724 18.226 19.000 -0.085 0.000 0.810 34 A HN 0.212 nan 8.150 nan 0.000 0.448 35 V N -0.080 119.721 119.914 -0.188 0.000 2.720 35 V HA -0.187 3.934 4.120 0.003 0.000 0.256 35 V C 1.765 177.729 176.094 -0.216 0.000 1.082 35 V CA 2.054 64.210 62.300 -0.240 0.000 1.101 35 V CB -0.988 30.625 31.823 -0.350 0.000 0.693 35 V HN 0.731 nan 8.190 nan 0.000 0.479 36 H N -0.187 118.938 119.070 0.091 0.000 2.533 36 H HA 0.248 4.806 4.556 0.003 0.000 0.271 36 H C 2.065 177.553 175.328 0.266 0.000 1.000 36 H CA 0.528 56.681 56.048 0.174 0.000 1.149 36 H CB -0.337 29.569 29.762 0.240 0.000 1.375 36 H HN 0.531 nan 8.280 nan 0.000 0.582 37 G N 1.403 110.329 108.800 0.210 0.000 2.513 37 G HA2 -0.285 3.677 3.960 0.003 0.000 0.219 37 G HA3 -0.285 3.677 3.960 0.003 0.000 0.219 37 G C 1.364 176.404 174.900 0.233 0.000 1.160 37 G CA 0.802 46.006 45.100 0.173 0.000 0.767 37 G HN 0.331 nan 8.290 nan 0.000 0.571 38 D N 0.269 120.764 120.400 0.158 0.000 2.263 38 D HA -0.041 4.600 4.640 0.003 0.000 0.208 38 D C 2.577 178.960 176.300 0.139 0.000 0.971 38 D CA 0.305 54.376 54.000 0.119 0.000 0.867 38 D CB -0.053 40.787 40.800 0.068 0.000 0.929 38 D HN 0.314 nan 8.370 nan 0.000 0.492 39 L N -0.464 120.886 121.223 0.212 0.000 2.056 39 L HA -0.147 4.195 4.340 0.003 0.000 0.207 39 L C 2.225 179.165 176.870 0.117 0.000 1.078 39 L CA 0.822 55.761 54.840 0.166 0.000 0.749 39 L CB -0.354 41.784 42.059 0.132 0.000 0.901 39 L HN -0.030 nan 8.230 nan 0.000 0.433 40 F N -0.054 119.975 119.950 0.132 0.000 2.234 40 F HA -0.118 4.411 4.527 0.003 0.000 0.299 40 F C 2.667 178.514 175.800 0.077 0.000 1.087 40 F CA 1.009 59.078 58.000 0.115 0.000 1.340 40 F CB -0.377 38.676 39.000 0.088 0.000 1.031 40 F HN -0.065 nan 8.300 nan 0.000 0.500 41 R N 0.236 120.859 120.500 0.206 0.000 2.062 41 R HA -0.122 4.219 4.340 0.003 0.000 0.229 41 R C 2.240 178.551 176.300 0.019 0.000 1.128 41 R CA 1.285 57.445 56.100 0.101 0.000 0.960 41 R CB -0.462 29.881 30.300 0.071 0.000 0.855 41 R HN 0.197 nan 8.270 nan 0.000 0.432 42 K N 0.390 120.759 120.400 -0.052 0.000 2.063 42 K HA -0.168 4.154 4.320 0.003 0.000 0.208 42 K C 1.370 177.773 176.600 -0.329 0.000 1.048 42 K CA 1.446 57.601 56.287 -0.219 0.000 0.928 42 K CB 0.018 32.310 32.500 -0.345 0.000 0.713 42 K HN 0.327 nan 8.250 nan 0.000 0.442 43 H N 0.718 119.779 119.070 -0.015 0.000 2.526 43 H HA 0.091 4.649 4.556 0.003 0.000 0.274 43 H C -0.415 174.905 175.328 -0.013 0.000 0.999 43 H CA 0.505 56.532 56.048 -0.035 0.000 1.157 43 H CB 0.186 29.895 29.762 -0.088 0.000 1.407 43 H HN 0.341 nan 8.280 nan 0.000 0.568 44 E N 0.881 121.124 120.200 0.072 0.000 2.252 44 E HA -0.161 4.191 4.350 0.003 0.000 0.218 44 E C -0.589 176.078 176.600 0.112 0.000 1.253 44 E CA -0.015 56.433 56.400 0.080 0.000 0.705 44 E CB -1.059 28.669 29.700 0.046 0.000 1.172 44 E HN 0.306 nan 8.360 nan 0.000 0.369 45 I N 2.714 123.385 120.570 0.169 0.000 2.269 45 I HA 0.086 4.258 4.170 0.003 0.000 0.293 45 I C 1.022 177.285 176.117 0.244 0.000 1.106 45 I CA -0.262 61.167 61.300 0.215 0.000 1.248 45 I CB -0.391 37.795 38.000 0.310 0.000 1.444 45 I HN 0.194 nan 8.210 nan 0.000 0.497 46 D N 4.255 124.762 120.400 0.178 0.000 2.511 46 D HA 0.234 4.876 4.640 0.003 0.000 0.276 46 D C 1.371 177.796 176.300 0.209 0.000 1.220 46 D CA -0.438 53.671 54.000 0.182 0.000 1.077 46 D CB 0.245 41.125 40.800 0.134 0.000 1.126 46 D HN 0.346 nan 8.370 nan 0.000 0.583 47 G N -0.466 108.474 108.800 0.232 0.000 2.446 47 G HA2 -0.307 3.654 3.960 0.003 0.000 0.217 47 G HA3 -0.307 3.654 3.960 0.003 0.000 0.217 47 G C 1.384 176.331 174.900 0.079 0.000 1.168 47 G CA 0.961 46.182 45.100 0.203 0.000 0.771 47 G HN 0.497 nan 8.290 nan 0.000 0.551 48 K N 0.550 120.982 120.400 0.053 0.000 2.063 48 K HA -0.021 4.301 4.320 0.003 0.000 0.208 48 K C 2.935 179.559 176.600 0.040 0.000 1.048 48 K CA 1.108 57.409 56.287 0.022 0.000 0.928 48 K CB -0.232 32.279 32.500 0.018 0.000 0.713 48 K HN 0.290 nan 8.250 nan 0.000 0.442 49 A N 1.283 124.145 122.820 0.070 0.000 1.898 49 A HA -0.130 4.192 4.320 0.003 0.000 0.216 49 A C 2.090 179.731 177.584 0.096 0.000 1.181 49 A CA 0.971 53.052 52.037 0.073 0.000 0.620 49 A CB -0.496 18.554 19.000 0.085 0.000 0.819 49 A HN 0.237 nan 8.150 nan 0.000 0.442 50 L N -0.003 121.308 121.223 0.146 0.000 2.043 50 L HA -0.131 4.211 4.340 0.003 0.000 0.212 50 L C 2.048 178.990 176.870 0.120 0.000 1.075 50 L CA 1.739 56.691 54.840 0.187 0.000 0.752 50 L CB -0.386 41.827 42.059 0.257 0.000 0.891 50 L HN 0.413 nan 8.230 nan 0.000 0.432 51 L N -0.924 120.338 121.223 0.065 0.000 2.551 51 L HA -0.042 4.300 4.340 0.003 0.000 0.228 51 L C 2.014 178.900 176.870 0.027 0.000 1.153 51 L CA 0.283 55.139 54.840 0.026 0.000 0.851 51 L CB -0.503 41.542 42.059 -0.023 0.000 0.959 51 L HN 0.248 nan 8.230 nan 0.000 0.451 52 R N -0.573 119.949 120.500 0.037 0.000 2.365 52 R HA 0.231 4.573 4.340 0.003 0.000 0.223 52 R C 0.205 176.525 176.300 0.034 0.000 0.899 52 R CA -0.291 55.825 56.100 0.027 0.000 1.059 52 R CB 0.325 30.635 30.300 0.018 0.000 1.086 52 R HN 0.127 nan 8.270 nan 0.000 0.522 53 L N 2.961 124.215 121.223 0.052 0.000 2.439 53 L HA 0.102 4.444 4.340 0.003 0.000 0.269 53 L C -0.081 176.819 176.870 0.051 0.000 1.179 53 L CA 0.083 54.955 54.840 0.053 0.000 0.828 53 L CB 0.654 42.759 42.059 0.078 0.000 1.106 53 L HN 0.210 nan 8.230 nan 0.000 0.467 54 N N 0.123 118.847 118.700 0.040 0.000 2.571 54 N HA 0.349 5.091 4.740 0.003 0.000 0.273 54 N C 0.098 175.621 175.510 0.021 0.000 1.340 54 N CA -0.372 52.698 53.050 0.034 0.000 0.789 54 N CB 0.922 39.426 38.487 0.028 0.000 1.514 54 N HN 0.350 nan 8.380 nan 0.000 0.499 55 S N -0.323 115.385 115.700 0.014 0.000 2.370 55 S HA -0.230 4.241 4.470 0.003 0.000 0.226 55 S C 1.292 175.877 174.600 -0.025 0.000 1.033 55 S CA 1.621 59.818 58.200 -0.004 0.000 1.011 55 S CB -0.483 62.715 63.200 -0.003 0.000 0.852 55 S HN 0.788 nan 8.310 nan 0.000 0.457 56 E N 0.773 120.960 120.200 -0.021 0.000 2.077 56 E HA -0.157 4.195 4.350 0.003 0.000 0.193 56 E C 2.021 178.583 176.600 -0.063 0.000 0.989 56 E CA 1.100 57.473 56.400 -0.045 0.000 0.800 56 E CB -0.147 29.535 29.700 -0.031 0.000 0.746 56 E HN 0.496 nan 8.360 nan 0.000 0.452 57 M N -0.248 119.352 119.600 0.000 0.000 2.086 57 M HA -0.170 4.312 4.480 0.003 0.000 0.261 57 M C 2.447 178.751 176.300 0.007 0.000 1.067 57 M CA 1.498 56.849 55.300 0.084 0.000 1.116 57 M CB -0.204 32.476 32.600 0.132 0.000 1.348 57 M HN 0.233 nan 8.290 nan 0.000 0.407 58 M N -0.569 119.002 119.600 -0.047 0.000 2.108 58 M HA -0.228 4.254 4.480 0.003 0.000 0.261 58 M C 2.236 178.452 176.300 -0.141 0.000 1.066 58 M CA 1.673 56.904 55.300 -0.115 0.000 1.107 58 M CB -0.418 32.123 32.600 -0.099 0.000 1.356 58 M HN 0.351 nan 8.290 nan 0.000 0.406 59 M N -0.599 118.926 119.600 -0.124 0.000 2.123 59 M HA -0.167 4.315 4.480 0.003 0.000 0.263 59 M C 2.276 178.467 176.300 -0.182 0.000 1.069 59 M CA 1.501 56.722 55.300 -0.133 0.000 1.133 59 M CB -0.440 32.096 32.600 -0.106 0.000 1.356 59 M HN 0.160 nan 8.290 nan 0.000 0.415 60 K N 0.058 120.296 120.400 -0.270 0.000 2.057 60 K HA -0.144 4.178 4.320 0.003 0.000 0.206 60 K C 1.409 177.694 176.600 -0.525 0.000 1.050 60 K CA 1.598 57.606 56.287 -0.466 0.000 0.935 60 K CB 0.082 32.141 32.500 -0.735 0.000 0.715 60 K HN 0.330 nan 8.250 nan 0.000 0.439 61 Y N -1.140 119.072 120.300 -0.147 0.000 2.524 61 Y HA 0.182 4.733 4.550 0.003 0.000 0.270 61 Y C 1.787 177.455 175.900 -0.385 0.000 1.094 61 Y CA -0.042 57.937 58.100 -0.202 0.000 1.276 61 Y CB 0.418 38.761 38.460 -0.195 0.000 1.130 61 Y HN -0.082 nan 8.280 nan 0.000 0.536 62 M N -0.625 118.796 119.600 -0.300 0.000 2.428 62 M HA 0.289 4.771 4.480 0.003 0.000 0.239 62 M C 1.345 177.549 176.300 -0.161 0.000 1.121 62 M CA 0.650 55.673 55.300 -0.462 0.000 1.019 62 M CB 0.567 32.885 32.600 -0.471 0.000 1.485 62 M HN 0.382 nan 8.290 nan 0.000 0.484 63 G N 1.924 110.653 108.800 -0.118 0.000 2.168 63 G HA2 -0.256 3.706 3.960 0.003 0.000 0.257 63 G HA3 -0.256 3.706 3.960 0.003 0.000 0.257 63 G C 0.010 174.867 174.900 -0.072 0.000 0.997 63 G CA -0.044 45.018 45.100 -0.063 0.000 0.708 63 G HN 0.404 nan 8.290 nan 0.000 0.520 64 L N 0.276 121.425 121.223 -0.123 0.000 2.397 64 L HA 0.368 4.709 4.340 0.003 0.000 0.271 64 L C 1.036 177.843 176.870 -0.105 0.000 1.148 64 L CA -0.664 54.084 54.840 -0.155 0.000 0.825 64 L CB 0.589 42.519 42.059 -0.216 0.000 1.117 64 L HN -0.055 nan 8.230 nan 0.000 0.456 65 K N 1.590 121.941 120.400 -0.082 0.000 2.138 65 K HA 0.073 4.395 4.320 0.003 0.000 0.251 65 K C 0.802 177.374 176.600 -0.048 0.000 1.015 65 K CA -0.479 55.781 56.287 -0.045 0.000 0.917 65 K CB 0.759 33.252 32.500 -0.012 0.000 1.021 65 K HN 0.356 nan 8.250 nan 0.000 0.485 66 L N 2.237 123.441 121.223 -0.032 0.000 2.013 66 L HA -0.157 4.185 4.340 0.003 0.000 0.212 66 L C 1.926 178.787 176.870 -0.015 0.000 1.073 66 L CA 2.577 57.401 54.840 -0.026 0.000 0.753 66 L CB -1.147 40.901 42.059 -0.019 0.000 0.890 66 L HN 0.894 nan 8.230 nan 0.000 0.432 67 G N -0.576 108.221 108.800 -0.005 0.000 2.545 67 G HA2 -0.247 3.715 3.960 0.003 0.000 0.217 67 G HA3 -0.247 3.715 3.960 0.003 0.000 0.217 67 G C -0.527 174.379 174.900 0.011 0.000 1.218 67 G CA 1.037 46.141 45.100 0.008 0.000 0.787 67 G HN 0.389 nan 8.290 nan 0.000 0.571 68 P HA -0.041 nan 4.420 nan 0.000 0.215 68 P C 2.215 179.504 177.300 -0.019 0.000 1.153 68 P CA 2.025 65.123 63.100 -0.004 0.000 0.853 68 P CB -0.170 31.474 31.700 -0.095 0.000 0.788 69 A N -0.670 122.125 122.820 -0.042 0.000 1.902 69 A HA -0.175 4.147 4.320 0.003 0.000 0.217 69 A C 2.199 179.790 177.584 0.012 0.000 1.181 69 A CA 1.481 53.504 52.037 -0.024 0.000 0.623 69 A CB -1.650 17.324 19.000 -0.043 0.000 0.818 69 A HN 0.117 nan 8.150 nan 0.000 0.443 70 L N -1.025 120.203 121.223 0.010 0.000 2.093 70 L HA -0.179 4.163 4.340 0.003 0.000 0.208 70 L C 2.557 179.447 176.870 0.033 0.000 1.085 70 L CA 1.633 56.485 54.840 0.020 0.000 0.755 70 L CB -0.408 41.659 42.059 0.014 0.000 0.904 70 L HN 0.354 nan 8.230 nan 0.000 0.435 71 K N 0.219 120.640 120.400 0.033 0.000 2.097 71 K HA -0.101 4.220 4.320 0.003 0.000 0.205 71 K C 2.039 178.670 176.600 0.053 0.000 1.050 71 K CA 1.187 57.497 56.287 0.038 0.000 0.938 71 K CB -0.096 32.426 32.500 0.037 0.000 0.718 71 K HN 0.218 nan 8.250 nan 0.000 0.442 72 I N 0.594 121.209 120.570 0.074 0.000 2.252 72 I HA -0.334 3.837 4.170 0.003 0.000 0.245 72 I C 2.690 178.882 176.117 0.125 0.000 1.102 72 I CA 0.717 62.087 61.300 0.118 0.000 1.385 72 I CB -0.341 37.773 38.000 0.191 0.000 1.064 72 I HN 0.339 nan 8.210 nan 0.000 0.414 73 C N 1.336 120.694 119.300 0.097 0.000 2.413 73 C HA -0.218 4.244 4.460 0.003 0.000 0.276 73 C C 2.710 177.754 174.990 0.089 0.000 1.248 73 C CA 1.961 61.033 59.018 0.089 0.000 1.742 73 C CB -1.352 26.423 27.740 0.058 0.000 2.017 73 C HN 0.570 nan 8.230 nan 0.000 0.481 74 N N 0.129 118.874 118.700 0.075 0.000 2.166 74 N HA -0.048 4.694 4.740 0.003 0.000 0.186 74 N C 1.648 177.219 175.510 0.102 0.000 1.019 74 N CA 1.640 54.733 53.050 0.072 0.000 0.856 74 N CB -0.408 38.109 38.487 0.050 0.000 0.993 74 N HN 0.611 nan 8.380 nan 0.000 0.426 75 L N -0.591 120.702 121.223 0.116 0.000 2.093 75 L HA -0.082 4.260 4.340 0.003 0.000 0.208 75 L C 2.040 179.112 176.870 0.336 0.000 1.085 75 L CA 0.567 55.516 54.840 0.183 0.000 0.755 75 L CB -0.300 41.799 42.059 0.067 0.000 0.904 75 L HN 0.081 nan 8.230 nan 0.000 0.435 76 V N -0.083 119.984 119.914 0.256 0.000 2.515 76 V HA -0.216 3.906 4.120 0.003 0.000 0.250 76 V C 2.148 178.324 176.094 0.136 0.000 1.058 76 V CA 1.435 63.865 62.300 0.217 0.000 1.064 76 V CB -0.645 31.280 31.823 0.170 0.000 0.675 76 V HN 0.494 nan 8.190 nan 0.000 0.461 77 N N 0.553 119.322 118.700 0.116 0.000 2.223 77 N HA -0.150 4.592 4.740 0.003 0.000 0.185 77 N C 1.777 177.334 175.510 0.079 0.000 1.016 77 N CA 1.166 54.262 53.050 0.078 0.000 0.863 77 N CB -0.222 38.305 38.487 0.066 0.000 0.983 77 N HN 0.539 nan 8.380 nan 0.000 0.429 78 K N 0.564 121.038 120.400 0.123 0.000 2.211 78 K HA -0.029 4.293 4.320 0.003 0.000 0.203 78 K C 1.414 178.068 176.600 0.090 0.000 1.050 78 K CA 0.875 57.238 56.287 0.126 0.000 0.945 78 K CB 0.167 32.787 32.500 0.199 0.000 0.732 78 K HN 0.160 nan 8.250 nan 0.000 0.451 79 V N -1.504 118.447 119.914 0.062 0.000 3.177 79 V HA 0.230 4.352 4.120 0.003 0.000 0.342 79 V C -0.783 175.264 176.094 -0.077 0.000 1.379 79 V CA -0.862 61.402 62.300 -0.060 0.000 1.191 79 V CB -1.302 30.393 31.823 -0.213 0.000 1.167 79 V HN 0.269 nan 8.190 nan 0.000 0.471 80 N N 0.000 118.688 118.700 -0.020 0.000 1.763 80 N HA 0.000 4.742 4.740 0.003 0.000 0.220 80 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 80 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 80 N HN 0.000 nan 8.380 nan 0.000 0.667