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 2pyc_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.708 174.600 0.180 0.000 1.055 1 S CA 0.000 58.233 58.200 0.055 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 L N 1.306 122.654 121.223 0.209 0.000 2.042 2 L HA 0.148 4.466 4.340 -0.037 0.000 0.210 2 L C 2.144 179.162 176.870 0.247 0.000 1.076 2 L CA 1.717 56.739 54.840 0.304 0.000 0.749 2 L CB -0.984 41.227 42.059 0.252 0.000 0.893 2 L HN 0.815 nan 8.230 nan 0.000 0.432 3 L N -0.959 120.353 121.223 0.147 0.000 2.046 3 L HA -0.220 4.097 4.340 -0.037 0.000 0.208 3 L C 2.484 179.421 176.870 0.113 0.000 1.077 3 L CA 1.482 56.385 54.840 0.104 0.000 0.747 3 L CB -0.488 41.607 42.059 0.060 0.000 0.896 3 L HN 0.348 nan 8.230 nan 0.000 0.432 4 E N -0.544 119.715 120.200 0.099 0.000 2.072 4 E HA -0.242 4.085 4.350 -0.037 0.000 0.191 4 E C 2.007 178.775 176.600 0.282 0.000 0.985 4 E CA 1.113 57.579 56.400 0.110 0.000 0.801 4 E CB -0.158 29.457 29.700 -0.141 0.000 0.750 4 E HN 0.296 nan 8.360 nan 0.000 0.452 5 F N 1.430 121.477 119.950 0.162 0.000 2.126 5 F HA -0.084 4.428 4.527 -0.025 0.000 0.299 5 F C 2.116 177.989 175.800 0.120 0.000 1.096 5 F CA 1.695 59.805 58.000 0.183 0.000 1.255 5 F CB -0.841 38.297 39.000 0.230 0.000 0.997 5 F HN -0.041 nan 8.300 nan 0.000 0.479 6 G N -0.148 108.683 108.800 0.052 0.000 2.418 6 G HA2 -0.317 3.620 3.960 -0.037 0.000 0.217 6 G HA3 -0.317 3.620 3.960 -0.037 0.000 0.217 6 G C 1.797 176.687 174.900 -0.017 0.000 1.158 6 G CA 0.854 45.912 45.100 -0.070 0.000 0.771 6 G HN 0.422 nan 8.290 nan 0.000 0.545 7 K N -0.307 120.132 120.400 0.066 0.000 2.057 7 K HA 0.053 4.351 4.320 -0.037 0.000 0.206 7 K C 2.425 179.095 176.600 0.115 0.000 1.050 7 K CA 1.126 57.466 56.287 0.089 0.000 0.935 7 K CB -0.256 32.314 32.500 0.117 0.000 0.715 7 K HN 0.315 nan 8.250 nan 0.000 0.439 8 M N 0.837 120.534 119.600 0.162 0.000 2.108 8 M HA -0.176 4.282 4.480 -0.037 0.000 0.261 8 M C 1.871 178.198 176.300 0.043 0.000 1.066 8 M CA 1.588 56.973 55.300 0.142 0.000 1.107 8 M CB -0.110 32.562 32.600 0.120 0.000 1.356 8 M HN 0.205 nan 8.290 nan 0.000 0.406 9 I N 0.187 120.725 120.570 -0.054 0.000 2.163 9 I HA -0.331 3.816 4.170 -0.037 0.000 0.243 9 I C 2.340 178.432 176.117 -0.040 0.000 1.085 9 I CA 1.055 62.286 61.300 -0.115 0.000 1.347 9 I CB -0.550 37.254 38.000 -0.326 0.000 1.044 9 I HN 0.372 nan 8.210 nan 0.000 0.408 10 L N 0.919 122.131 121.223 -0.020 0.000 2.046 10 L HA -0.223 4.095 4.340 -0.037 0.000 0.208 10 L C 2.354 179.237 176.870 0.023 0.000 1.077 10 L CA 1.902 56.744 54.840 0.005 0.000 0.747 10 L CB -0.649 41.416 42.059 0.009 0.000 0.896 10 L HN 0.200 nan 8.230 nan 0.000 0.432 11 E N -0.711 119.517 120.200 0.047 0.000 2.085 11 E HA -0.227 4.101 4.350 -0.037 0.000 0.194 11 E C 2.068 178.697 176.600 0.049 0.000 0.994 11 E CA 1.401 57.838 56.400 0.062 0.000 0.801 11 E CB -0.090 29.676 29.700 0.111 0.000 0.743 11 E HN 0.518 nan 8.360 nan 0.000 0.453 12 E N -0.379 119.847 120.200 0.043 0.000 2.046 12 E HA -0.112 4.216 4.350 -0.037 0.000 0.190 12 E C 2.278 178.896 176.600 0.030 0.000 0.982 12 E CA 1.832 58.253 56.400 0.035 0.000 0.800 12 E CB -0.148 29.570 29.700 0.030 0.000 0.756 12 E HN 0.399 nan 8.360 nan 0.000 0.449 13 T N -2.989 111.581 114.554 0.026 0.000 2.990 13 T HA 0.393 4.721 4.350 -0.037 0.000 0.249 13 T C 1.026 175.725 174.700 -0.003 0.000 1.039 13 T CA 0.599 62.713 62.100 0.024 0.000 1.036 13 T CB 0.652 69.554 68.868 0.056 0.000 0.994 13 T HN 0.300 nan 8.240 nan 0.000 0.489 17 L N 2.736 123.931 121.223 -0.046 0.000 2.462 17 L HA 0.062 4.379 4.340 -0.037 0.000 0.272 17 L C 1.611 178.480 176.870 -0.002 0.000 1.166 17 L CA 0.191 55.019 54.840 -0.020 0.000 0.880 17 L CB 0.845 42.892 42.059 -0.020 0.000 1.142 17 L HN 0.970 nan 8.230 nan 0.000 0.473 18 A N 5.565 128.391 122.820 0.010 0.000 1.883 18 A HA -0.061 4.237 4.320 -0.037 0.000 0.217 18 A C 0.996 178.606 177.584 0.043 0.000 1.186 18 A CA 1.125 53.178 52.037 0.027 0.000 0.624 18 A CB -0.393 18.559 19.000 -0.081 0.000 0.822 18 A HN 0.625 nan 8.150 nan 0.000 0.444 19 I N 0.609 121.197 120.570 0.030 0.000 2.304 19 I HA 0.237 4.385 4.170 -0.037 0.000 0.291 19 I C -1.767 174.361 176.117 0.018 0.000 1.018 19 I CA -1.567 59.757 61.300 0.040 0.000 1.260 19 I CB 1.844 39.871 38.000 0.045 0.000 1.390 19 I HN 0.141 nan 8.210 nan 0.000 0.475 20 P HA 0.207 nan 4.420 nan 0.000 0.280 20 P C 0.744 178.055 177.300 0.019 0.000 1.431 20 P CA 0.006 63.125 63.100 0.032 0.000 1.058 20 P CB 0.786 32.505 31.700 0.033 0.000 1.521 21 S N -0.774 114.891 115.700 -0.059 0.000 2.406 21 S HA -0.033 4.415 4.470 -0.037 0.000 0.228 21 S C 1.021 175.425 174.600 -0.326 0.000 1.020 21 S CA 1.078 59.155 58.200 -0.205 0.000 0.965 21 S CB -0.538 62.379 63.200 -0.472 0.000 0.798 21 S HN 0.305 nan 8.310 nan 0.000 0.488 22 Y N 0.166 120.439 120.300 -0.046 0.000 2.430 22 Y HA 0.156 4.686 4.550 -0.034 0.000 0.254 22 Y C 2.417 178.336 175.900 0.032 0.000 1.088 22 Y CA 0.213 58.243 58.100 -0.117 0.000 1.267 22 Y CB 0.123 38.311 38.460 -0.453 0.000 1.204 22 Y HN 0.262 nan 8.280 nan 0.000 0.515 23 S N -0.407 115.402 115.700 0.182 0.000 2.474 23 S HA -0.099 4.348 4.470 -0.037 0.000 0.235 23 S C 1.230 175.960 174.600 0.217 0.000 0.997 23 S CA 0.964 59.279 58.200 0.192 0.000 0.949 23 S CB -0.399 62.889 63.200 0.146 0.000 0.766 23 S HN 0.285 nan 8.310 nan 0.000 0.517 24 S N -0.870 114.960 115.700 0.217 0.000 2.977 24 S HA 0.335 4.783 4.470 -0.037 0.000 0.250 24 S C -0.615 174.124 174.600 0.231 0.000 1.005 24 S CA -0.835 57.493 58.200 0.212 0.000 1.081 24 S CB -0.664 62.634 63.200 0.163 0.000 1.018 24 S HN 0.433 nan 8.310 nan 0.000 0.539 25 Y N 2.863 123.234 120.300 0.118 0.000 2.336 25 Y HA 0.526 5.053 4.550 -0.037 0.000 0.335 25 Y C 1.155 177.083 175.900 0.046 0.000 1.046 25 Y CA 1.140 59.283 58.100 0.071 0.000 1.198 25 Y CB 0.390 38.870 38.460 0.033 0.000 1.182 25 Y HN 0.665 nan 8.280 nan 0.000 0.502 26 G N 3.302 111.925 108.800 -0.295 0.000 2.581 26 G HA2 -0.348 3.589 3.960 -0.037 0.000 0.291 26 G HA3 -0.348 3.589 3.960 -0.037 0.000 0.291 26 G C 0.778 175.624 174.900 -0.091 0.000 1.277 26 G CA 0.173 45.029 45.100 -0.407 0.000 0.959 26 G HN 0.871 nan 8.290 nan 0.000 0.554 27 c N -1.553 116.959 118.600 -0.146 0.000 2.735 27 c HA 0.422 4.970 4.570 -0.037 0.000 0.271 27 c C 1.862 175.699 174.090 -0.421 0.000 1.281 27 c CA 1.195 57.377 56.329 -0.245 0.000 1.719 27 c CB -0.983 41.320 42.510 -0.344 0.000 2.024 27 c HN 0.492 nan 8.230 nan 0.000 0.566 28 Y N -1.016 119.362 120.300 0.129 0.000 2.471 28 Y HA 0.262 4.791 4.550 -0.034 0.000 0.249 28 Y C 1.124 177.148 175.900 0.206 0.000 1.116 28 Y CA -0.449 57.748 58.100 0.163 0.000 1.240 28 Y CB -0.011 38.572 38.460 0.205 0.000 1.251 28 Y HN 0.142 nan 8.280 nan 0.000 0.527 29 c N 1.905 120.718 118.600 0.354 0.000 2.394 29 c HA 0.724 5.272 4.570 -0.037 0.000 0.362 29 c C 1.162 175.440 174.090 0.314 0.000 1.268 29 c CA 0.097 56.646 56.329 0.366 0.000 1.828 29 c CB -0.561 42.192 42.510 0.405 0.000 2.442 29 c HN 0.836 nan 8.230 nan 0.000 0.549 30 G N 3.227 112.220 108.800 0.322 0.000 2.472 30 G HA2 -0.147 3.791 3.960 -0.037 0.000 0.205 30 G HA3 -0.147 3.791 3.960 -0.037 0.000 0.205 30 G C 0.021 175.122 174.900 0.334 0.000 1.270 30 G CA 0.193 45.485 45.100 0.319 0.000 0.974 30 G HN 0.831 nan 8.290 nan 0.000 0.542 31 W N 0.902 122.296 121.300 0.157 0.000 2.269 31 W HA 0.011 4.649 4.660 -0.036 0.000 0.338 31 W C 1.812 178.407 176.519 0.126 0.000 1.359 31 W CA 4.437 61.861 57.345 0.132 0.000 1.186 31 W CB -1.060 28.460 29.460 0.101 0.000 1.082 31 W HN 1.265 nan 8.180 nan 0.000 0.485 32 G N -1.669 106.901 108.800 -0.383 0.000 2.641 32 G HA2 0.509 4.446 3.960 -0.037 0.000 0.239 32 G HA3 0.509 4.446 3.960 -0.037 0.000 0.239 32 G C -0.639 174.118 174.900 -0.237 0.000 1.402 32 G CA -0.288 44.434 45.100 -0.630 0.000 1.046 32 G HN 0.977 nan 8.290 nan 0.000 0.565 33 G N -0.639 108.004 108.800 -0.261 0.000 2.139 33 G HA2 0.554 4.491 3.960 -0.037 0.000 0.315 33 G HA3 0.554 4.491 3.960 -0.037 0.000 0.315 33 G C -1.012 173.789 174.900 -0.166 0.000 1.599 33 G CA -0.248 44.692 45.100 -0.267 0.000 0.960 33 G HN 0.866 nan 8.290 nan 0.000 0.615 34 K N 1.186 121.335 120.400 -0.418 0.000 2.555 34 K HA 0.892 5.190 4.320 -0.037 0.000 0.279 34 K C 0.422 176.953 176.600 -0.114 0.000 0.986 34 K CA -0.348 55.890 56.287 -0.080 0.000 0.880 34 K CB 1.954 34.418 32.500 -0.059 0.000 1.474 34 K HN 2.332 nan 8.250 nan 0.000 0.433 35 G N 0.322 109.174 108.800 0.086 0.000 2.725 35 G HA2 -0.167 3.770 3.960 -0.037 0.000 0.220 35 G HA3 -0.167 3.770 3.960 -0.037 0.000 0.220 35 G C -0.907 174.086 174.900 0.156 0.000 1.357 35 G CA -0.376 44.764 45.100 0.067 0.000 0.866 35 G HN 0.705 nan 8.290 nan 0.000 0.548 36 T N 3.625 118.211 114.554 0.054 0.000 2.780 36 T HA 0.534 4.861 4.350 -0.037 0.000 0.294 36 T C -1.964 172.749 174.700 0.022 0.000 0.949 36 T CA -0.321 61.784 62.100 0.008 0.000 1.074 36 T CB 1.351 70.193 68.868 -0.043 0.000 0.910 36 T HN 0.495 nan 8.240 nan 0.000 0.501 37 P HA 0.062 nan 4.420 nan 0.000 0.264 37 P C 0.951 178.167 177.300 -0.140 0.000 1.183 37 P CA -0.182 62.941 63.100 0.037 0.000 0.763 37 P CB 0.639 32.349 31.700 0.017 0.000 0.807 38 K N 1.798 122.010 120.400 -0.312 0.000 2.057 38 K HA -0.076 4.222 4.320 -0.037 0.000 0.206 38 K C 0.743 177.113 176.600 -0.383 0.000 1.050 38 K CA 1.756 57.694 56.287 -0.582 0.000 0.935 38 K CB -0.281 31.370 32.500 -1.415 0.000 0.715 38 K HN 0.694 nan 8.250 nan 0.000 0.439 39 D N -3.647 116.609 120.400 -0.241 0.000 2.692 39 D HA 0.228 4.846 4.640 -0.037 0.000 0.303 39 D C 0.537 176.852 176.300 0.026 0.000 1.278 39 D CA 0.017 53.980 54.000 -0.061 0.000 0.852 39 D CB 0.260 41.077 40.800 0.028 0.000 1.375 39 D HN -0.123 nan 8.370 nan 0.000 0.453 40 A N -0.035 122.821 122.820 0.059 0.000 1.903 40 A HA -0.205 4.093 4.320 -0.037 0.000 0.219 40 A C 1.970 179.628 177.584 0.123 0.000 1.191 40 A CA 3.050 55.131 52.037 0.073 0.000 0.638 40 A CB -1.512 17.534 19.000 0.076 0.000 0.823 40 A HN 0.654 nan 8.150 nan 0.000 0.451 41 T N -0.523 114.137 114.554 0.176 0.000 2.708 41 T HA -0.153 4.174 4.350 -0.037 0.000 0.266 41 T C 1.740 176.608 174.700 0.279 0.000 1.037 41 T CA 1.642 63.886 62.100 0.240 0.000 1.146 41 T CB -0.429 68.484 68.868 0.075 0.000 0.865 41 T HN 0.569 nan 8.240 nan 0.000 0.435 42 D N 0.699 121.260 120.400 0.267 0.000 2.178 42 D HA -0.045 4.573 4.640 -0.037 0.000 0.201 42 D C 2.345 178.789 176.300 0.239 0.000 0.980 42 D CA 0.884 55.058 54.000 0.289 0.000 0.842 42 D CB -0.066 40.821 40.800 0.145 0.000 0.948 42 D HN 0.272 nan 8.370 nan 0.000 0.472 43 R N -0.533 120.048 120.500 0.135 0.000 2.115 43 R HA -0.058 4.260 4.340 -0.037 0.000 0.230 43 R C 2.560 178.924 176.300 0.106 0.000 1.111 43 R CA 0.980 57.130 56.100 0.083 0.000 0.976 43 R CB -0.465 29.838 30.300 0.004 0.000 0.870 43 R HN 0.298 nan 8.270 nan 0.000 0.445 44 c N -0.180 118.473 118.600 0.088 0.000 2.413 44 c HA -0.163 4.385 4.570 -0.037 0.000 0.276 44 c C 2.895 176.986 174.090 0.002 0.000 1.248 44 c CA 0.333 56.636 56.329 -0.043 0.000 1.742 44 c CB -0.866 41.518 42.510 -0.210 0.000 2.017 44 c HN 0.610 nan 8.230 nan 0.000 0.481 45 c N -0.198 118.517 118.600 0.191 0.000 2.440 45 c HA -0.075 4.473 4.570 -0.037 0.000 0.278 45 c C 2.410 176.600 174.090 0.166 0.000 1.295 45 c CA 0.691 57.173 56.329 0.256 0.000 1.738 45 c CB -1.653 41.102 42.510 0.408 0.000 1.987 45 c HN 0.675 nan 8.230 nan 0.000 0.492 46 F N 1.932 121.848 119.950 -0.057 0.000 2.069 46 F HA -0.185 4.324 4.527 -0.031 0.000 0.298 46 F C 2.248 177.900 175.800 -0.246 0.000 1.113 46 F CA 2.016 59.780 58.000 -0.393 0.000 1.214 46 F CB -0.530 38.102 39.000 -0.615 0.000 0.978 46 F HN 0.029 nan 8.300 nan 0.000 0.474 47 V N 0.444 120.333 119.914 -0.041 0.000 2.407 47 V HA -0.339 3.759 4.120 -0.037 0.000 0.248 47 V C 2.557 178.523 176.094 -0.215 0.000 1.055 47 V CA 2.317 64.538 62.300 -0.131 0.000 1.049 47 V CB -1.110 30.699 31.823 -0.023 0.000 0.662 47 V HN 0.553 nan 8.190 nan 0.000 0.455 48 H N 0.018 118.918 119.070 -0.282 0.000 2.387 48 H HA -0.168 4.370 4.556 -0.030 0.000 0.299 48 H C 2.090 177.136 175.328 -0.470 0.000 1.090 48 H CA 1.895 57.703 56.048 -0.400 0.000 1.332 48 H CB 0.126 29.659 29.762 -0.382 0.000 1.386 48 H HN 0.408 nan 8.280 nan 0.000 0.516 49 D N 0.013 120.200 120.400 -0.355 0.000 2.117 49 D HA -0.127 4.490 4.640 -0.037 0.000 0.197 49 D C 2.532 178.623 176.300 -0.349 0.000 0.987 49 D CA 1.058 54.860 54.000 -0.330 0.000 0.829 49 D CB -0.693 39.982 40.800 -0.208 0.000 0.961 49 D HN 0.353 nan 8.370 nan 0.000 0.460 50 c N 0.084 118.410 118.600 -0.457 0.000 2.425 50 c HA -0.137 4.410 4.570 -0.037 0.000 0.277 50 c C 3.027 176.972 174.090 -0.242 0.000 1.280 50 c CA 0.089 56.193 56.329 -0.374 0.000 1.744 50 c CB -0.976 41.272 42.510 -0.436 0.000 1.989 50 c HN 0.485 nan 8.230 nan 0.000 0.491 51 c N -0.190 118.249 118.600 -0.268 0.000 2.432 51 c HA -0.134 4.413 4.570 -0.037 0.000 0.277 51 c C 2.659 176.695 174.090 -0.089 0.000 1.249 51 c CA 1.020 57.229 56.329 -0.200 0.000 1.725 51 c CB -1.455 40.901 42.510 -0.257 0.000 2.028 51 c HN 0.650 nan 8.230 nan 0.000 0.477 52 Y N 1.147 121.239 120.300 -0.347 0.000 2.242 52 Y HA 0.042 4.563 4.550 -0.049 0.000 0.291 52 Y C 2.707 178.497 175.900 -0.183 0.000 1.137 52 Y CA 1.282 59.217 58.100 -0.276 0.000 1.181 52 Y CB -1.536 36.744 38.460 -0.299 0.000 0.989 52 Y HN 0.429 nan 8.280 nan 0.000 0.527 53 G N -0.431 108.359 108.800 -0.017 0.000 2.448 53 G HA2 -0.325 3.612 3.960 -0.037 0.000 0.219 53 G HA3 -0.325 3.612 3.960 -0.037 0.000 0.219 53 G C 1.550 176.416 174.900 -0.055 0.000 1.127 53 G CA 0.983 46.053 45.100 -0.050 0.000 0.766 53 G HN 0.390 nan 8.290 nan 0.000 0.552 54 N N -0.151 118.512 118.700 -0.063 0.000 2.550 54 N HA 0.042 4.760 4.740 -0.037 0.000 0.186 54 N C 0.587 176.065 175.510 -0.053 0.000 1.110 54 N CA 0.211 53.225 53.050 -0.059 0.000 0.912 54 N CB -0.145 38.302 38.487 -0.066 0.000 0.968 54 N HN 0.226 nan 8.380 nan 0.000 0.448 55 L N 0.655 121.844 121.223 -0.056 0.000 2.581 55 L HA 0.487 4.805 4.340 -0.037 0.000 0.241 55 L C -2.208 174.622 176.870 -0.067 0.000 1.265 55 L CA -1.866 52.934 54.840 -0.067 0.000 0.954 55 L CB 1.149 43.152 42.059 -0.094 0.000 1.269 55 L HN -0.141 nan 8.230 nan 0.000 0.475 68 P HA -0.142 nan 4.420 nan 0.000 0.219 68 P C 0.851 178.030 177.300 -0.201 0.000 1.146 68 P CA 1.112 63.930 63.100 -0.470 0.000 0.808 68 P CB 0.382 31.227 31.700 -1.426 0.000 0.779 69 K N -0.518 119.827 120.400 -0.092 0.000 2.155 69 K HA -0.028 4.269 4.320 -0.037 0.000 0.203 69 K C 1.975 178.604 176.600 0.049 0.000 1.052 69 K CA 1.802 58.119 56.287 0.050 0.000 0.948 69 K CB -0.125 32.423 32.500 0.081 0.000 0.728 69 K HN 0.259 nan 8.250 nan 0.000 0.448 70 S N -0.636 115.071 115.700 0.011 0.000 2.575 70 S HA 0.023 4.471 4.470 -0.037 0.000 0.230 70 S C 0.400 175.001 174.600 0.002 0.000 1.062 70 S CA -0.420 57.788 58.200 0.014 0.000 0.913 70 S CB 0.153 63.359 63.200 0.011 0.000 0.837 70 S HN 0.022 nan 8.310 nan 0.000 0.487 71 D N 2.735 123.132 120.400 -0.005 0.000 2.417 71 D HA 0.205 4.822 4.640 -0.037 0.000 0.250 71 D C -0.242 176.064 176.300 0.010 0.000 1.166 71 D CA 0.244 54.248 54.000 0.005 0.000 0.881 71 D CB 0.559 41.363 40.800 0.006 0.000 1.164 71 D HN 0.263 nan 8.370 nan 0.000 0.467 72 R N 2.993 123.484 120.500 -0.014 0.000 2.349 72 R HA 0.350 4.668 4.340 -0.037 0.000 0.299 72 R C -0.515 175.774 176.300 -0.017 0.000 1.027 72 R CA -0.714 55.330 56.100 -0.093 0.000 0.958 72 R CB 1.016 31.269 30.300 -0.078 0.000 1.047 72 R HN 0.469 nan 8.270 nan 0.000 0.468 73 Y N -0.758 119.588 120.300 0.077 0.000 2.630 73 Y HA 0.607 5.139 4.550 -0.030 0.000 0.337 73 Y C -0.667 175.308 175.900 0.125 0.000 1.051 73 Y CA -1.483 56.669 58.100 0.086 0.000 1.121 73 Y CB 1.033 39.545 38.460 0.086 0.000 1.299 73 Y HN 0.073 nan 8.280 nan 0.000 0.498 74 K N 1.537 122.153 120.400 0.361 0.000 2.259 74 K HA 0.419 4.717 4.320 -0.037 0.000 0.252 74 K C -1.559 175.277 176.600 0.393 0.000 0.936 74 K CA -0.683 55.761 56.287 0.261 0.000 0.810 74 K CB 2.201 34.766 32.500 0.109 0.000 1.143 74 K HN 0.980 nan 8.250 nan 0.000 0.427 75 Y N -1.213 119.197 120.300 0.184 0.000 2.625 75 Y HA 0.613 5.142 4.550 -0.036 0.000 0.338 75 Y C -0.713 175.240 175.900 0.089 0.000 1.123 75 Y CA -1.262 56.919 58.100 0.134 0.000 1.046 75 Y CB 1.460 40.016 38.460 0.160 0.000 1.299 75 Y HN 0.540 nan 8.280 nan 0.000 0.464 76 K N 0.678 121.166 120.400 0.146 0.000 2.372 76 K HA 0.720 5.018 4.320 -0.037 0.000 0.251 76 K C -1.210 175.480 176.600 0.150 0.000 1.055 76 K CA -1.384 54.926 56.287 0.038 0.000 0.879 76 K CB 1.963 34.479 32.500 0.027 0.000 1.384 76 K HN 0.599 nan 8.250 nan 0.000 0.465 77 R N 0.905 121.456 120.500 0.086 0.000 2.393 77 R HA 0.349 4.667 4.340 -0.037 0.000 0.315 77 R C -1.165 175.171 176.300 0.060 0.000 0.952 77 R CA -0.861 55.298 56.100 0.097 0.000 0.842 77 R CB 1.831 32.183 30.300 0.085 0.000 1.163 77 R HN 0.423 nan 8.270 nan 0.000 0.450 78 V N 5.809 125.757 119.914 0.057 0.000 2.259 78 V HA 0.139 4.237 4.120 -0.037 0.000 0.267 78 V C 0.092 176.206 176.094 0.033 0.000 1.051 78 V CA -0.576 61.747 62.300 0.038 0.000 0.830 78 V CB -0.001 31.842 31.823 0.033 0.000 1.080 78 V HN 0.814 nan 8.190 nan 0.000 0.467 79 N N 3.446 122.163 118.700 0.029 0.000 4.875 79 N HA -0.196 4.522 4.740 -0.037 0.000 0.299 79 N C 1.496 177.026 175.510 0.033 0.000 0.905 79 N CA 1.451 54.517 53.050 0.025 0.000 1.035 79 N CB -0.824 37.675 38.487 0.020 0.000 0.829 79 N HN 0.700 nan 8.380 nan 0.000 0.545 80 G N -0.618 108.200 108.800 0.030 0.000 2.564 80 G HA2 0.203 4.140 3.960 -0.037 0.000 0.216 80 G HA3 0.203 4.140 3.960 -0.037 0.000 0.216 80 G C 0.512 175.438 174.900 0.044 0.000 1.124 80 G CA 1.311 46.433 45.100 0.037 0.000 0.764 80 G HN 0.864 nan 8.290 nan 0.000 0.550 81 A N 0.005 122.849 122.820 0.040 0.000 2.363 81 A HA 0.610 4.907 4.320 -0.037 0.000 0.270 81 A C 0.102 177.725 177.584 0.065 0.000 1.121 81 A CA -0.541 51.519 52.037 0.039 0.000 0.800 81 A CB 0.452 19.467 19.000 0.026 0.000 1.052 81 A HN 0.220 nan 8.150 nan 0.000 0.493 82 I N 2.497 123.101 120.570 0.056 0.000 2.416 82 I HA 0.216 4.363 4.170 -0.037 0.000 0.288 82 I C -0.618 175.540 176.117 0.068 0.000 1.051 82 I CA -0.089 61.264 61.300 0.088 0.000 1.375 82 I CB 1.189 39.176 38.000 -0.022 0.000 1.407 82 I HN 0.253 nan 8.210 nan 0.000 0.516 83 V N 6.460 126.450 119.914 0.126 0.000 2.349 83 V HA 0.185 4.283 4.120 -0.037 0.000 0.284 83 V C -0.055 176.116 176.094 0.128 0.000 1.014 83 V CA -0.714 61.638 62.300 0.087 0.000 0.826 83 V CB 1.282 33.148 31.823 0.071 0.000 1.009 83 V HN 0.822 nan 8.190 nan 0.000 0.431 84 c N 4.733 123.375 118.600 0.069 0.000 2.648 84 c HA 0.223 4.771 4.570 -0.037 0.000 0.419 84 c C 0.988 175.127 174.090 0.082 0.000 1.352 84 c CA -0.326 56.049 56.329 0.077 0.000 1.816 84 c CB -0.952 41.535 42.510 -0.039 0.000 2.598 84 c HN 0.809 nan 8.230 nan 0.000 0.598 85 E N 1.418 121.691 120.200 0.122 0.000 2.283 85 E HA 0.269 4.596 4.350 -0.037 0.000 0.267 85 E C -0.026 176.616 176.600 0.070 0.000 1.045 85 E CA -0.564 55.887 56.400 0.086 0.000 0.884 85 E CB 1.081 30.834 29.700 0.088 0.000 1.106 85 E HN 0.551 nan 8.360 nan 0.000 0.408 89 T N -0.925 113.647 114.554 0.030 0.000 2.766 89 T HA 0.420 4.747 4.350 -0.037 0.000 0.295 89 T C 1.985 176.691 174.700 0.009 0.000 1.024 89 T CA 1.130 63.239 62.100 0.016 0.000 1.018 89 T CB 1.161 70.037 68.868 0.013 0.000 1.002 89 T HN 1.535 nan 8.240 nan 0.000 0.532 90 S N -0.367 115.332 115.700 -0.002 0.000 2.368 90 S HA -0.153 4.295 4.470 -0.037 0.000 0.225 90 S C 2.229 176.818 174.600 -0.019 0.000 1.030 90 S CA 1.071 59.264 58.200 -0.012 0.000 0.999 90 S CB -1.433 61.758 63.200 -0.015 0.000 0.844 90 S HN 0.804 nan 8.310 nan 0.000 0.459 91 c N 2.029 120.619 118.600 -0.017 0.000 2.413 91 c HA -0.050 4.498 4.570 -0.037 0.000 0.276 91 c C 2.905 176.985 174.090 -0.017 0.000 1.236 91 c CA 1.193 57.505 56.329 -0.028 0.000 1.735 91 c CB -1.419 41.074 42.510 -0.028 0.000 2.031 91 c HN 0.685 nan 8.230 nan 0.000 0.474 92 E N 0.739 120.950 120.200 0.019 0.000 2.058 92 E HA -0.194 4.133 4.350 -0.037 0.000 0.194 92 E C 1.878 178.489 176.600 0.018 0.000 0.997 92 E CA 1.363 57.808 56.400 0.075 0.000 0.801 92 E CB -0.198 29.569 29.700 0.111 0.000 0.746 92 E HN 0.608 nan 8.360 nan 0.000 0.450 93 N N 0.673 119.368 118.700 -0.008 0.000 2.120 93 N HA -0.139 4.578 4.740 -0.037 0.000 0.188 93 N C 1.723 177.174 175.510 -0.098 0.000 1.024 93 N CA 1.115 54.137 53.050 -0.048 0.000 0.852 93 N CB -0.229 38.242 38.487 -0.028 0.000 1.003 93 N HN 0.143 nan 8.380 nan 0.000 0.424 94 R N 0.430 120.883 120.500 -0.079 0.000 2.073 94 R HA 0.131 4.449 4.340 -0.037 0.000 0.229 94 R C 2.308 178.538 176.300 -0.118 0.000 1.120 94 R CA 0.669 56.714 56.100 -0.091 0.000 0.967 94 R CB -0.287 29.971 30.300 -0.070 0.000 0.862 94 R HN 0.213 nan 8.270 nan 0.000 0.436 95 I N 0.180 120.678 120.570 -0.120 0.000 2.179 95 I HA -0.376 3.772 4.170 -0.037 0.000 0.242 95 I C 2.726 178.671 176.117 -0.287 0.000 1.088 95 I CA 1.031 62.256 61.300 -0.124 0.000 1.357 95 I CB -0.407 37.559 38.000 -0.056 0.000 1.051 95 I HN 0.327 nan 8.210 nan 0.000 0.409 96 c N 1.232 119.494 118.600 -0.562 0.000 2.413 96 c HA -0.162 4.385 4.570 -0.037 0.000 0.276 96 c C 2.836 176.641 174.090 -0.476 0.000 1.248 96 c CA 1.199 56.941 56.329 -0.978 0.000 1.742 96 c CB -0.968 41.019 42.510 -0.871 0.000 2.017 96 c HN 0.447 nan 8.230 nan 0.000 0.481 97 E N -0.145 119.886 120.200 -0.282 0.000 2.106 97 E HA -0.156 4.171 4.350 -0.037 0.000 0.192 97 E C 2.277 178.779 176.600 -0.164 0.000 0.984 97 E CA 1.517 57.804 56.400 -0.188 0.000 0.806 97 E CB -0.675 28.946 29.700 -0.131 0.000 0.750 97 E HN 0.769 nan 8.360 nan 0.000 0.458 98 c N 1.309 119.820 118.600 -0.148 0.000 2.432 98 c HA -0.129 4.419 4.570 -0.037 0.000 0.277 98 c C 2.291 176.323 174.090 -0.098 0.000 1.249 98 c CA 0.687 56.941 56.329 -0.124 0.000 1.725 98 c CB -0.774 41.667 42.510 -0.116 0.000 2.028 98 c HN 0.385 nan 8.230 nan 0.000 0.477 99 D N 0.522 120.826 120.400 -0.159 0.000 2.117 99 D HA -0.114 4.503 4.640 -0.037 0.000 0.198 99 D C 2.153 178.384 176.300 -0.116 0.000 0.982 99 D CA 1.012 54.869 54.000 -0.238 0.000 0.828 99 D CB -0.493 40.222 40.800 -0.142 0.000 0.967 99 D HN 0.532 nan 8.370 nan 0.000 0.464 100 K N 0.824 121.116 120.400 -0.180 0.000 2.044 100 K HA -0.173 4.125 4.320 -0.037 0.000 0.210 100 K C 2.002 178.520 176.600 -0.137 0.000 1.049 100 K CA 1.574 57.761 56.287 -0.167 0.000 0.927 100 K CB -0.124 32.263 32.500 -0.187 0.000 0.713 100 K HN 0.038 nan 8.250 nan 0.000 0.443 101 A N 0.968 123.704 122.820 -0.141 0.000 1.908 101 A HA -0.123 4.174 4.320 -0.037 0.000 0.218 101 A C 2.352 179.810 177.584 -0.211 0.000 1.181 101 A CA 2.038 53.988 52.037 -0.145 0.000 0.627 101 A CB -0.860 18.064 19.000 -0.127 0.000 0.818 101 A HN 0.545 nan 8.150 nan 0.000 0.445 102 A N -0.335 122.330 122.820 -0.258 0.000 1.898 102 A HA 0.225 4.523 4.320 -0.037 0.000 0.216 102 A C 2.497 179.666 177.584 -0.691 0.000 1.181 102 A CA 1.920 53.637 52.037 -0.534 0.000 0.620 102 A CB -0.959 17.693 19.000 -0.580 0.000 0.819 102 A HN 1.030 nan 8.150 nan 0.000 0.442 103 A N 0.013 122.677 122.820 -0.260 0.000 1.902 103 A HA -0.078 4.220 4.320 -0.037 0.000 0.217 103 A C 2.109 179.621 177.584 -0.119 0.000 1.181 103 A CA 1.516 53.479 52.037 -0.124 0.000 0.623 103 A CB -0.604 18.392 19.000 -0.006 0.000 0.818 103 A HN 0.484 nan 8.150 nan 0.000 0.443 104 I N -0.943 119.550 120.570 -0.128 0.000 2.226 104 I HA -0.302 3.845 4.170 -0.037 0.000 0.245 104 I C 2.690 178.749 176.117 -0.097 0.000 1.100 104 I CA 1.254 62.503 61.300 -0.085 0.000 1.374 104 I CB -0.390 37.562 38.000 -0.079 0.000 1.057 104 I HN 0.557 nan 8.210 nan 0.000 0.413 105 c N 0.834 119.319 118.600 -0.192 0.000 2.429 105 c HA -0.211 4.337 4.570 -0.037 0.000 0.277 105 c C 2.798 176.840 174.090 -0.081 0.000 1.262 105 c CA 0.694 56.917 56.329 -0.178 0.000 1.733 105 c CB -1.086 41.256 42.510 -0.280 0.000 2.010 105 c HN 0.424 nan 8.230 nan 0.000 0.483 106 F N 1.386 121.270 119.950 -0.109 0.000 2.134 106 F HA -0.021 4.486 4.527 -0.032 0.000 0.299 106 F C 2.522 178.302 175.800 -0.034 0.000 1.097 106 F CA 1.845 59.770 58.000 -0.125 0.000 1.264 106 F CB -1.263 37.500 39.000 -0.395 0.000 1.001 106 F HN 0.180 nan 8.300 nan 0.000 0.479 107 R N 0.843 121.425 120.500 0.136 0.000 2.081 107 R HA -0.194 4.124 4.340 -0.037 0.000 0.235 107 R C 2.113 178.456 176.300 0.072 0.000 1.131 107 R CA 1.684 57.835 56.100 0.085 0.000 0.960 107 R CB -0.814 29.512 30.300 0.043 0.000 0.856 107 R HN 0.384 nan 8.270 nan 0.000 0.436 108 Q N -0.487 119.345 119.800 0.053 0.000 2.291 108 Q HA -0.037 4.281 4.340 -0.037 0.000 0.205 108 Q C 0.310 176.351 176.000 0.068 0.000 0.970 108 Q CA 1.408 57.237 55.803 0.043 0.000 0.876 108 Q CB 0.187 28.935 28.738 0.017 0.000 0.935 108 Q HN 0.366 nan 8.270 nan 0.000 0.455 109 N N -0.569 118.196 118.700 0.108 0.000 2.235 109 N HA 0.107 4.825 4.740 -0.037 0.000 0.231 109 N C 0.691 176.305 175.510 0.175 0.000 1.177 109 N CA -0.004 53.127 53.050 0.134 0.000 0.874 109 N CB 0.569 39.146 38.487 0.149 0.000 1.097 109 N HN 0.265 nan 8.380 nan 0.000 0.518 110 L N 1.311 122.626 121.223 0.153 0.000 2.187 110 L HA -0.183 4.135 4.340 -0.037 0.000 0.213 110 L C 2.035 178.987 176.870 0.136 0.000 1.100 110 L CA 1.000 55.926 54.840 0.143 0.000 0.765 110 L CB -0.300 41.803 42.059 0.073 0.000 0.904 110 L HN 0.231 nan 8.230 nan 0.000 0.437 111 N N -0.638 118.127 118.700 0.108 0.000 2.519 111 N HA -0.158 4.559 4.740 -0.037 0.000 0.186 111 N C 1.236 176.812 175.510 0.110 0.000 1.062 111 N CA 1.696 54.800 53.050 0.091 0.000 0.910 111 N CB -0.603 37.923 38.487 0.066 0.000 0.958 111 N HN 0.417 nan 8.380 nan 0.000 0.445 112 T N -5.675 108.967 114.554 0.146 0.000 3.058 112 T HA 0.113 4.441 4.350 -0.037 0.000 0.278 112 T C 0.104 174.933 174.700 0.215 0.000 0.974 112 T CA -0.786 61.406 62.100 0.153 0.000 0.893 112 T CB -0.885 68.059 68.868 0.126 0.000 1.138 112 T HN 0.166 nan 8.240 nan 0.000 0.529 113 Y N 2.885 123.255 120.300 0.117 0.000 2.810 113 Y HA 0.354 4.881 4.550 -0.039 0.000 0.332 113 Y C -0.407 175.595 175.900 0.170 0.000 1.243 113 Y CA 0.472 58.657 58.100 0.141 0.000 1.537 113 Y CB 0.374 38.846 38.460 0.020 0.000 1.265 113 Y HN 0.149 nan 8.280 nan 0.000 0.572 114 S N 6.694 122.343 115.700 -0.085 0.000 2.659 114 S HA 0.236 4.684 4.470 -0.037 0.000 0.312 114 S C 0.457 174.921 174.600 -0.227 0.000 1.114 114 S CA -1.051 57.099 58.200 -0.084 0.000 1.063 114 S CB 1.671 64.776 63.200 -0.158 0.000 0.996 114 S HN 0.769 nan 8.310 nan 0.000 0.478 115 K N 2.246 122.623 120.400 -0.037 0.000 2.211 115 K HA -0.180 4.118 4.320 -0.037 0.000 0.204 115 K C 1.949 178.465 176.600 -0.141 0.000 1.047 115 K CA 1.218 57.507 56.287 0.005 0.000 0.935 115 K CB -0.115 32.428 32.500 0.072 0.000 0.728 115 K HN 0.635 nan 8.250 nan 0.000 0.452 116 K N -0.173 120.063 120.400 -0.273 0.000 2.442 116 K HA -0.162 4.135 4.320 -0.037 0.000 0.198 116 K C 0.783 177.154 176.600 -0.382 0.000 1.044 116 K CA 1.341 57.426 56.287 -0.335 0.000 0.948 116 K CB -0.091 32.151 32.500 -0.429 0.000 0.762 116 K HN 0.127 nan 8.250 nan 0.000 0.472 117 Y N 1.013 121.086 120.300 -0.379 0.000 2.457 117 Y HA 0.308 4.837 4.550 -0.036 0.000 0.263 117 Y C 0.722 176.303 175.900 -0.533 0.000 1.164 117 Y CA -0.542 57.178 58.100 -0.634 0.000 1.274 117 Y CB -0.054 37.614 38.460 -1.319 0.000 1.097 117 Y HN -0.042 nan 8.280 nan 0.000 0.523 118 M N 0.495 119.997 119.600 -0.163 0.000 2.245 118 M HA 0.064 4.521 4.480 -0.037 0.000 0.344 118 M C 0.536 176.873 176.300 0.061 0.000 1.170 118 M CA 0.410 55.719 55.300 0.014 0.000 1.135 118 M CB 0.375 33.020 32.600 0.074 0.000 1.574 118 M HN 0.183 nan 8.290 nan 0.000 0.452 119 L N 1.806 123.089 121.223 0.099 0.000 3.717 119 L HA -0.276 4.042 4.340 -0.037 0.000 0.414 119 L C -0.530 176.411 176.870 0.118 0.000 1.228 119 L CA -0.018 54.882 54.840 0.102 0.000 0.918 119 L CB -2.163 39.936 42.059 0.067 0.000 1.865 119 L HN 0.619 nan 8.230 nan 0.000 0.922 120 Y N 3.632 123.930 120.300 -0.004 0.000 2.632 120 Y HA 0.235 4.763 4.550 -0.037 0.000 0.329 120 Y C -1.136 174.773 175.900 0.015 0.000 1.174 120 Y CA -1.860 56.233 58.100 -0.013 0.000 1.469 120 Y CB 0.597 39.025 38.460 -0.053 0.000 1.242 120 Y HN 0.011 nan 8.280 nan 0.000 0.540 121 P HA 0.020 nan 4.420 nan 0.000 0.271 121 P C -0.527 176.676 177.300 -0.161 0.000 1.216 121 P CA -0.129 62.881 63.100 -0.151 0.000 0.771 121 P CB 0.857 32.544 31.700 -0.023 0.000 0.864 125 L N 1.315 122.026 121.223 -0.854 0.000 2.591 125 L HA 0.223 4.541 4.340 -0.037 0.000 0.228 125 L C 0.253 177.014 176.870 -0.181 0.000 1.133 125 L CA 0.093 54.514 54.840 -0.698 0.000 0.880 125 L CB 0.104 41.643 42.059 -0.866 0.000 1.033 125 L HN 0.331 nan 8.230 nan 0.000 0.450 126 c N 1.541 120.078 118.600 -0.106 0.000 2.400 126 c HA 0.191 4.738 4.570 -0.037 0.000 0.457 126 c C 0.920 174.989 174.090 -0.035 0.000 1.020 126 c CA -0.695 55.618 56.329 -0.027 0.000 1.258 126 c CB -1.510 40.965 42.510 -0.058 0.000 1.532 126 c HN 0.146 nan 8.230 nan 0.000 0.537 127 K N 1.467 121.849 120.400 -0.029 0.000 2.098 127 K HA 0.731 5.029 4.320 -0.037 0.000 0.258 127 K C 0.597 177.195 176.600 -0.003 0.000 0.973 127 K CA 1.124 57.402 56.287 -0.015 0.000 0.898 127 K CB 0.822 33.309 32.500 -0.021 0.000 1.057 127 K HN 0.778 nan 8.250 nan 0.000 0.447 128 G N 1.337 110.140 108.800 0.005 0.000 2.610 128 G HA2 -0.018 3.919 3.960 -0.037 0.000 0.304 128 G HA3 -0.018 3.919 3.960 -0.037 0.000 0.304 128 G C -1.379 173.536 174.900 0.025 0.000 1.309 128 G CA -0.672 44.432 45.100 0.007 0.000 0.906 128 G HN 0.535 nan 8.290 nan 0.000 0.521 129 E N -1.449 118.764 120.200 0.021 0.000 2.413 129 E HA 0.798 5.125 4.350 -0.037 0.000 0.277 129 E C -1.402 175.209 176.600 0.019 0.000 0.958 129 E CA -0.718 55.708 56.400 0.044 0.000 0.779 129 E CB 2.196 31.921 29.700 0.040 0.000 1.278 129 E HN 1.022 nan 8.360 nan 0.000 0.456 130 L N 1.051 122.309 121.223 0.058 0.000 2.513 130 L HA 0.431 4.749 4.340 -0.037 0.000 0.261 130 L C -0.801 176.164 176.870 0.158 0.000 0.945 130 L CA -0.321 54.520 54.840 0.001 0.000 0.848 130 L CB 1.754 43.641 42.059 -0.287 0.000 1.334 130 L HN 0.378 nan 8.230 nan 0.000 0.407 133 c N 0.000 118.672 118.600 0.120 0.000 2.653 133 c HA 0.000 4.548 4.570 -0.037 0.000 0.325 133 c CA 0.000 56.359 56.329 0.050 0.000 1.963 133 c CB 0.000 42.440 42.510 -0.117 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568