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 2z46_1_B DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQQLS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAMM LENKELVLRI LTVRENLAEG VLEFLPEMVL SQIKQSNGNH DATA SEQUENCE RRSLLERLT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.462 176.600 -0.230 0.000 1.382 2 E CA 0.000 56.250 56.400 -0.249 0.000 0.976 2 E CB 0.000 29.516 29.700 -0.307 0.000 0.812 3 F N 2.406 122.353 119.950 -0.004 0.000 2.102 3 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 3 F C 2.398 178.196 175.800 -0.004 0.000 1.105 3 F CA 1.467 59.464 58.000 -0.004 0.000 1.239 3 F CB -0.356 38.641 39.000 -0.004 0.000 0.991 3 F HN -0.023 nan 8.300 nan 0.000 0.474 4 K N 0.892 121.404 120.400 0.188 0.000 2.209 4 K HA -0.151 4.169 4.320 0.001 0.000 0.204 4 K C 1.958 178.596 176.600 0.064 0.000 1.048 4 K CA 1.155 57.508 56.287 0.109 0.000 0.940 4 K CB -0.370 32.181 32.500 0.084 0.000 0.729 4 K HN 0.206 nan 8.250 nan 0.000 0.451 5 K N -0.327 120.098 120.400 0.041 0.000 2.044 5 K HA -0.023 4.297 4.320 0.001 0.000 0.204 5 K C 1.747 178.359 176.600 0.020 0.000 1.049 5 K CA 0.925 57.224 56.287 0.020 0.000 0.945 5 K CB 0.128 32.628 32.500 -0.000 0.000 0.724 5 K HN -0.099 nan 8.250 nan 0.000 0.440 6 V N 1.572 121.498 119.914 0.020 0.000 2.407 6 V HA -0.223 3.897 4.120 0.001 0.000 0.248 6 V C 2.420 178.537 176.094 0.039 0.000 1.055 6 V CA 1.888 64.201 62.300 0.021 0.000 1.049 6 V CB -0.685 31.148 31.823 0.016 0.000 0.662 6 V HN 0.440 nan 8.190 nan 0.000 0.455 7 A N -0.387 122.470 122.820 0.062 0.000 1.883 7 A HA -0.247 4.074 4.320 0.001 0.000 0.217 7 A C 2.353 179.959 177.584 0.037 0.000 1.186 7 A CA 1.963 54.033 52.037 0.055 0.000 0.624 7 A CB -0.464 18.576 19.000 0.067 0.000 0.822 7 A HN 0.474 nan 8.150 nan 0.000 0.444 8 K N -0.587 119.833 120.400 0.034 0.000 2.057 8 K HA -0.170 4.150 4.320 0.001 0.000 0.207 8 K C 1.971 178.585 176.600 0.023 0.000 1.049 8 K CA 1.696 57.999 56.287 0.027 0.000 0.931 8 K CB -0.179 32.335 32.500 0.024 0.000 0.714 8 K HN 0.642 nan 8.250 nan 0.000 0.440 9 E N -0.432 119.779 120.200 0.019 0.000 2.150 9 E HA -0.104 4.247 4.350 0.001 0.000 0.193 9 E C 1.800 178.408 176.600 0.014 0.000 0.985 9 E CA 1.194 57.603 56.400 0.014 0.000 0.814 9 E CB 0.150 29.855 29.700 0.008 0.000 0.752 9 E HN 0.253 nan 8.360 nan 0.000 0.466 10 T N 0.516 115.080 114.554 0.016 0.000 2.812 10 T HA -0.064 4.286 4.350 0.001 0.000 0.264 10 T C 1.981 176.692 174.700 0.019 0.000 1.042 10 T CA 0.980 63.087 62.100 0.012 0.000 1.140 10 T CB -0.131 68.745 68.868 0.014 0.000 0.870 10 T HN 0.203 nan 8.240 nan 0.000 0.445 11 A N 1.049 123.884 122.820 0.025 0.000 1.978 11 A HA -0.020 4.300 4.320 0.001 0.000 0.220 11 A C 2.232 179.838 177.584 0.036 0.000 1.170 11 A CA 1.185 53.240 52.037 0.030 0.000 0.636 11 A CB -0.769 18.248 19.000 0.028 0.000 0.810 11 A HN 0.517 nan 8.150 nan 0.000 0.448 12 I N -0.001 120.588 120.570 0.032 0.000 2.353 12 I HA -0.189 3.982 4.170 0.001 0.000 0.248 12 I C 2.795 178.937 176.117 0.042 0.000 1.119 12 I CA 1.715 63.036 61.300 0.036 0.000 1.417 12 I CB -0.234 37.783 38.000 0.030 0.000 1.078 12 I HN 0.542 nan 8.210 nan 0.000 0.421 13 T N -1.110 113.464 114.554 0.034 0.000 2.951 13 T HA -0.079 4.271 4.350 0.001 0.000 0.268 13 T C 1.824 176.567 174.700 0.072 0.000 1.073 13 T CA 0.499 62.622 62.100 0.038 0.000 1.134 13 T CB -0.310 68.562 68.868 0.007 0.000 0.884 13 T HN 0.071 nan 8.240 nan 0.000 0.479 14 L N 1.670 122.933 121.223 0.066 0.000 1.988 14 L HA 0.026 4.367 4.340 0.001 0.000 0.207 14 L C 2.979 179.931 176.870 0.136 0.000 1.071 14 L CA 2.074 56.977 54.840 0.106 0.000 0.744 14 L CB -1.250 40.852 42.059 0.071 0.000 0.893 14 L HN 0.424 nan 8.230 nan 0.000 0.433 15 Q N -1.556 118.299 119.800 0.091 0.000 2.197 15 Q HA -0.280 4.061 4.340 0.001 0.000 0.211 15 Q C 2.248 178.299 176.000 0.086 0.000 0.993 15 Q CA 2.419 58.270 55.803 0.079 0.000 0.883 15 Q CB -0.218 28.556 28.738 0.059 0.000 0.916 15 Q HN 0.480 nan 8.270 nan 0.000 0.418 16 S N -1.270 114.488 115.700 0.097 0.000 2.395 16 S HA -0.095 4.375 4.470 0.001 0.000 0.225 16 S C 1.450 176.124 174.600 0.123 0.000 1.027 16 S CA 0.667 58.919 58.200 0.086 0.000 0.965 16 S CB -0.354 62.889 63.200 0.073 0.000 0.812 16 S HN 0.634 nan 8.310 nan 0.000 0.482 17 Y N 2.197 122.519 120.300 0.037 0.000 2.163 17 Y HA 0.046 4.596 4.550 0.001 0.000 0.288 17 Y C 1.863 177.852 175.900 0.149 0.000 1.136 17 Y CA 1.401 59.545 58.100 0.073 0.000 1.147 17 Y CB -0.416 38.065 38.460 0.035 0.000 0.987 17 Y HN 0.175 nan 8.280 nan 0.000 0.509 18 L N -0.754 120.557 121.223 0.146 0.000 2.127 18 L HA -0.278 4.062 4.340 0.001 0.000 0.211 18 L C 2.165 179.022 176.870 -0.022 0.000 1.089 18 L CA 1.862 56.728 54.840 0.044 0.000 0.757 18 L CB -0.923 41.187 42.059 0.085 0.000 0.899 18 L HN 0.269 nan 8.230 nan 0.000 0.434 19 T N -1.337 113.217 114.554 0.000 0.000 2.821 19 T HA -0.241 4.110 4.350 0.001 0.000 0.267 19 T C 1.648 176.290 174.700 -0.095 0.000 1.046 19 T CA 1.389 63.468 62.100 -0.035 0.000 1.139 19 T CB -0.363 68.491 68.868 -0.022 0.000 0.871 19 T HN 0.430 nan 8.240 nan 0.000 0.454 20 Y N 1.977 122.139 120.300 -0.230 0.000 2.181 20 Y HA -0.151 4.399 4.550 0.001 0.000 0.288 20 Y C 2.517 178.256 175.900 -0.268 0.000 1.146 20 Y CA 1.152 59.086 58.100 -0.275 0.000 1.164 20 Y CB -0.316 37.959 38.460 -0.308 0.000 0.982 20 Y HN 0.037 nan 8.280 nan 0.000 0.515 21 Q N 0.852 120.364 119.800 -0.481 0.000 1.993 21 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 21 Q C 2.676 178.488 176.000 -0.313 0.000 0.984 21 Q CA 1.551 57.069 55.803 -0.475 0.000 0.837 21 Q CB -1.130 27.457 28.738 -0.252 0.000 0.902 21 Q HN 0.633 nan 8.270 nan 0.000 0.423 22 A N 0.665 123.375 122.820 -0.182 0.000 1.971 22 A HA -0.209 4.112 4.320 0.001 0.000 0.222 22 A C 2.427 179.937 177.584 -0.123 0.000 1.182 22 A CA 2.159 54.129 52.037 -0.113 0.000 0.649 22 A CB -0.848 18.116 19.000 -0.059 0.000 0.818 22 A HN 0.239 nan 8.150 nan 0.000 0.458 23 V N -0.376 119.436 119.914 -0.169 0.000 2.488 23 V HA -0.152 3.969 4.120 0.001 0.000 0.246 23 V C 2.636 178.624 176.094 -0.176 0.000 1.046 23 V CA 1.797 64.022 62.300 -0.125 0.000 1.053 23 V CB -0.746 31.023 31.823 -0.091 0.000 0.679 23 V HN 0.615 nan 8.190 nan 0.000 0.458 24 R N -0.060 120.238 120.500 -0.337 0.000 2.081 24 R HA -0.109 4.232 4.340 0.001 0.000 0.235 24 R C 2.311 178.506 176.300 -0.174 0.000 1.131 24 R CA 1.413 57.324 56.100 -0.315 0.000 0.960 24 R CB -0.443 29.546 30.300 -0.518 0.000 0.856 24 R HN 0.362 nan 8.270 nan 0.000 0.436 25 L N 1.141 122.268 121.223 -0.159 0.000 1.994 25 L HA -0.170 4.170 4.340 0.001 0.000 0.208 25 L C 2.391 179.225 176.870 -0.061 0.000 1.071 25 L CA 1.708 56.491 54.840 -0.095 0.000 0.745 25 L CB -0.799 41.209 42.059 -0.084 0.000 0.892 25 L HN 0.232 nan 8.230 nan 0.000 0.431 26 I N -0.917 119.621 120.570 -0.054 0.000 2.286 26 I HA -0.287 3.883 4.170 0.001 0.000 0.248 26 I C 2.562 178.671 176.117 -0.012 0.000 1.115 26 I CA 0.990 62.275 61.300 -0.025 0.000 1.392 26 I CB -0.250 37.742 38.000 -0.013 0.000 1.065 26 I HN 0.202 nan 8.210 nan 0.000 0.418 27 S N 0.120 115.810 115.700 -0.016 0.000 2.383 27 S HA -0.277 4.194 4.470 0.001 0.000 0.229 27 S C 1.890 176.487 174.600 -0.004 0.000 1.030 27 S CA 1.554 59.755 58.200 0.002 0.000 1.002 27 S CB -0.233 62.964 63.200 -0.007 0.000 0.829 27 S HN 0.393 nan 8.310 nan 0.000 0.467 28 Q N 1.480 121.267 119.800 -0.022 0.000 2.016 28 Q HA -0.095 4.245 4.340 0.001 0.000 0.200 28 Q C 2.114 178.108 176.000 -0.010 0.000 0.978 28 Q CA 1.745 57.538 55.803 -0.017 0.000 0.833 28 Q CB -0.472 28.249 28.738 -0.028 0.000 0.895 28 Q HN 0.583 nan 8.270 nan 0.000 0.427 29 Q N -0.265 119.527 119.800 -0.012 0.000 2.045 29 Q HA -0.168 4.172 4.340 0.001 0.000 0.206 29 Q C 2.165 178.164 176.000 -0.002 0.000 0.991 29 Q CA 1.697 57.495 55.803 -0.009 0.000 0.851 29 Q CB -0.337 28.394 28.738 -0.011 0.000 0.911 29 Q HN 0.398 nan 8.270 nan 0.000 0.418 30 L N 0.451 121.675 121.223 0.003 0.000 2.191 30 L HA -0.173 4.167 4.340 0.001 0.000 0.212 30 L C 2.470 179.348 176.870 0.014 0.000 1.103 30 L CA 0.547 55.393 54.840 0.010 0.000 0.769 30 L CB -0.532 41.539 42.059 0.020 0.000 0.908 30 L HN 0.208 nan 8.230 nan 0.000 0.438 31 S N -0.208 115.500 115.700 0.014 0.000 2.389 31 S HA -0.301 4.169 4.470 0.001 0.000 0.231 31 S C 1.892 176.498 174.600 0.010 0.000 1.052 31 S CA 2.108 60.316 58.200 0.014 0.000 1.053 31 S CB -0.111 63.095 63.200 0.010 0.000 0.886 31 S HN 0.526 nan 8.310 nan 0.000 0.456 32 E N -0.296 119.907 120.200 0.005 0.000 2.030 32 E HA -0.103 4.247 4.350 0.001 0.000 0.189 32 E C 2.216 178.818 176.600 0.002 0.000 0.974 32 E CA 1.516 57.918 56.400 0.003 0.000 0.807 32 E CB -0.175 29.525 29.700 0.000 0.000 0.771 32 E HN 0.663 nan 8.360 nan 0.000 0.451 33 T N -1.674 112.880 114.554 0.000 0.000 2.978 33 T HA 0.077 4.427 4.350 0.001 0.000 0.262 33 T C 0.879 175.577 174.700 -0.003 0.000 1.063 33 T CA 0.358 62.456 62.100 -0.003 0.000 1.140 33 T CB 0.040 68.905 68.868 -0.006 0.000 0.886 33 T HN -0.020 nan 8.240 nan 0.000 0.470 34 N N 1.604 120.305 118.700 0.002 0.000 2.726 34 N HA 0.220 4.960 4.740 0.001 0.000 0.253 34 N C -2.667 172.853 175.510 0.016 0.000 1.530 34 N CA -0.947 52.104 53.050 0.002 0.000 0.772 34 N CB 2.132 40.615 38.487 -0.006 0.000 1.220 34 N HN 0.146 nan 8.380 nan 0.000 0.508 35 P HA -0.126 nan 4.420 nan 0.000 0.217 35 P C 1.575 178.903 177.300 0.046 0.000 1.148 35 P CA 1.183 64.300 63.100 0.029 0.000 0.828 35 P CB 0.370 32.083 31.700 0.022 0.000 0.783 36 G N -0.166 108.660 108.800 0.043 0.000 2.453 36 G HA2 -0.272 3.688 3.960 0.001 0.000 0.215 36 G HA3 -0.272 3.688 3.960 0.001 0.000 0.215 36 G C 1.555 176.520 174.900 0.108 0.000 1.201 36 G CA 0.643 45.781 45.100 0.064 0.000 0.784 36 G HN 0.270 nan 8.290 nan 0.000 0.545 37 Q N 0.303 120.146 119.800 0.070 0.000 2.077 37 Q HA -0.125 4.215 4.340 0.001 0.000 0.206 37 Q C 3.049 179.156 176.000 0.179 0.000 0.989 37 Q CA 1.403 57.267 55.803 0.102 0.000 0.853 37 Q CB -0.390 28.356 28.738 0.014 0.000 0.907 37 Q HN 0.455 nan 8.270 nan 0.000 0.418 38 A N 1.111 123.997 122.820 0.110 0.000 1.884 38 A HA -0.257 4.063 4.320 0.001 0.000 0.219 38 A C 2.062 179.720 177.584 0.123 0.000 1.197 38 A CA 1.779 53.875 52.037 0.099 0.000 0.637 38 A CB -0.901 18.134 19.000 0.059 0.000 0.827 38 A HN 0.363 nan 8.150 nan 0.000 0.450 39 I N -2.941 117.705 120.570 0.125 0.000 2.179 39 I HA -0.268 3.903 4.170 0.001 0.000 0.242 39 I C 2.412 178.620 176.117 0.151 0.000 1.088 39 I CA 1.670 63.039 61.300 0.115 0.000 1.357 39 I CB -0.348 37.711 38.000 0.099 0.000 1.051 39 I HN 0.723 nan 8.210 nan 0.000 0.409 40 W N 1.227 122.551 121.300 0.040 0.000 2.318 40 W HA -0.289 4.371 4.660 0.001 0.000 0.313 40 W C 2.301 178.872 176.519 0.087 0.000 1.221 40 W CA 1.341 58.719 57.345 0.056 0.000 1.266 40 W CB -0.258 29.217 29.460 0.024 0.000 1.150 40 W HN 0.048 nan 8.180 nan 0.000 0.496 41 L N 1.130 122.549 121.223 0.328 0.000 2.079 41 L HA -0.014 4.326 4.340 0.001 0.000 0.210 41 L C 2.474 179.378 176.870 0.056 0.000 1.081 41 L CA 2.509 57.459 54.840 0.184 0.000 0.752 41 L CB -1.515 40.678 42.059 0.224 0.000 0.896 41 L HN 0.140 nan 8.230 nan 0.000 0.433 42 G N -1.726 107.104 108.800 0.050 0.000 2.402 42 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 42 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 42 G C 1.540 176.438 174.900 -0.004 0.000 1.162 42 G CA 0.714 45.837 45.100 0.037 0.000 0.777 42 G HN 0.406 nan 8.290 nan 0.000 0.539 43 E N -0.337 119.817 120.200 -0.075 0.000 2.051 43 E HA -0.080 4.270 4.350 0.001 0.000 0.192 43 E C 1.959 178.459 176.600 -0.167 0.000 0.991 43 E CA 0.722 57.047 56.400 -0.125 0.000 0.799 43 E CB -0.349 29.248 29.700 -0.170 0.000 0.748 43 E HN 0.375 nan 8.360 nan 0.000 0.449 44 F N 0.619 120.272 119.950 -0.496 0.000 2.126 44 F HA -0.225 4.302 4.527 0.000 0.000 0.299 44 F C 2.185 177.915 175.800 -0.115 0.000 1.096 44 F CA 1.660 59.374 58.000 -0.477 0.000 1.255 44 F CB -0.219 38.217 39.000 -0.940 0.000 0.997 44 F HN -0.061 nan 8.300 nan 0.000 0.479 45 S N -0.355 115.448 115.700 0.172 0.000 2.474 45 S HA -0.179 4.291 4.470 0.001 0.000 0.235 45 S C 1.836 176.488 174.600 0.086 0.000 0.997 45 S CA 1.039 59.405 58.200 0.277 0.000 0.949 45 S CB -0.302 63.075 63.200 0.295 0.000 0.766 45 S HN 0.369 nan 8.310 nan 0.000 0.517 46 K N 1.333 121.725 120.400 -0.013 0.000 2.305 46 K HA 0.040 4.361 4.320 0.001 0.000 0.199 46 K C 2.029 178.556 176.600 -0.121 0.000 1.047 46 K CA 0.527 56.785 56.287 -0.049 0.000 0.976 46 K CB 0.140 32.610 32.500 -0.050 0.000 0.765 46 K HN 0.359 nan 8.250 nan 0.000 0.474 47 R N -1.117 119.251 120.500 -0.222 0.000 2.437 47 R HA 0.114 4.454 4.340 0.001 0.000 0.257 47 R C -0.540 175.352 176.300 -0.680 0.000 0.927 47 R CA -0.177 55.698 56.100 -0.376 0.000 1.078 47 R CB 0.300 30.377 30.300 -0.371 0.000 1.161 47 R HN 0.064 nan 8.270 nan 0.000 0.529 48 H N 1.946 120.803 119.070 -0.356 0.000 3.018 48 H HA 0.289 4.845 4.556 0.001 0.000 0.334 48 H C -2.732 172.609 175.328 0.023 0.000 0.983 48 H CA -2.040 53.853 56.048 -0.259 0.000 1.363 48 H CB 2.366 31.776 29.762 -0.587 0.000 1.668 48 H HN 0.081 nan 8.280 nan 0.000 0.513 49 P HA 0.027 nan 4.420 nan 0.000 0.271 49 P C 1.072 178.498 177.300 0.210 0.000 1.226 49 P CA -0.254 62.928 63.100 0.136 0.000 0.765 49 P CB 1.403 33.142 31.700 0.065 0.000 0.835 50 I N 3.448 124.075 120.570 0.096 0.000 2.361 50 I HA -0.284 3.886 4.170 0.001 0.000 0.251 50 I C 2.353 178.423 176.117 -0.079 0.000 1.133 50 I CA 1.709 62.894 61.300 -0.192 0.000 1.413 50 I CB -0.496 37.352 38.000 -0.252 0.000 1.073 50 I HN 0.303 nan 8.210 nan 0.000 0.424 51 Q N 1.258 121.055 119.800 -0.005 0.000 2.217 51 Q HA -0.238 4.102 4.340 0.001 0.000 0.209 51 Q C 0.965 176.986 176.000 0.034 0.000 0.988 51 Q CA 1.591 57.400 55.803 0.009 0.000 0.878 51 Q CB -0.332 28.411 28.738 0.007 0.000 0.909 51 Q HN 0.520 nan 8.270 nan 0.000 0.424 52 E N -0.494 119.746 120.200 0.066 0.000 1.932 52 E HA 0.117 4.468 4.350 0.001 0.000 0.259 52 E C 0.544 177.224 176.600 0.133 0.000 1.099 52 E CA 0.298 56.754 56.400 0.093 0.000 0.970 52 E CB 0.089 29.853 29.700 0.106 0.000 1.143 52 E HN 0.390 nan 8.360 nan 0.000 0.441 53 S N 2.768 118.524 115.700 0.094 0.000 2.368 53 S HA -0.178 4.292 4.470 0.001 0.000 0.225 53 S C 1.302 176.004 174.600 0.169 0.000 1.030 53 S CA 1.313 59.574 58.200 0.103 0.000 0.999 53 S CB -0.011 63.223 63.200 0.056 0.000 0.844 53 S HN 0.401 nan 8.310 nan 0.000 0.459 54 D N 1.292 121.770 120.400 0.130 0.000 2.149 54 D HA 0.047 4.687 4.640 0.001 0.000 0.201 54 D C 2.084 178.467 176.300 0.140 0.000 0.972 54 D CA 0.585 54.658 54.000 0.122 0.000 0.835 54 D CB -0.280 40.570 40.800 0.084 0.000 0.966 54 D HN 0.275 nan 8.370 nan 0.000 0.476 55 L N 0.215 121.526 121.223 0.147 0.000 2.046 55 L HA -0.189 4.152 4.340 0.001 0.000 0.208 55 L C 2.319 179.303 176.870 0.190 0.000 1.077 55 L CA 1.309 56.237 54.840 0.146 0.000 0.747 55 L CB -1.342 40.797 42.059 0.134 0.000 0.896 55 L HN 0.137 nan 8.230 nan 0.000 0.432 56 Y N 0.758 121.128 120.300 0.117 0.000 2.081 56 Y HA -0.305 4.246 4.550 0.001 0.000 0.280 56 Y C 2.606 178.607 175.900 0.169 0.000 1.163 56 Y CA 1.864 60.065 58.100 0.168 0.000 1.135 56 Y CB -0.249 38.314 38.460 0.172 0.000 0.970 56 Y HN 0.042 nan 8.280 nan 0.000 0.498 57 L N -0.359 121.046 121.223 0.304 0.000 2.017 57 L HA -0.207 4.134 4.340 0.001 0.000 0.208 57 L C 2.535 179.437 176.870 0.053 0.000 1.073 57 L CA 1.485 56.423 54.840 0.162 0.000 0.745 57 L CB -0.743 41.415 42.059 0.165 0.000 0.894 57 L HN 0.216 nan 8.230 nan 0.000 0.432 58 E N 0.553 120.795 120.200 0.070 0.000 2.097 58 E HA -0.247 4.103 4.350 0.001 0.000 0.196 58 E C 2.306 178.922 176.600 0.027 0.000 1.000 58 E CA 1.544 57.971 56.400 0.044 0.000 0.804 58 E CB -0.308 29.425 29.700 0.056 0.000 0.740 58 E HN 0.484 nan 8.360 nan 0.000 0.454 59 A N 1.140 123.973 122.820 0.021 0.000 1.908 59 A HA -0.174 4.146 4.320 0.001 0.000 0.218 59 A C 2.218 179.818 177.584 0.027 0.000 1.181 59 A CA 1.814 53.846 52.037 -0.009 0.000 0.627 59 A CB -0.525 18.346 19.000 -0.216 0.000 0.818 59 A HN 0.241 nan 8.150 nan 0.000 0.445 60 M N -0.925 118.647 119.600 -0.046 0.000 2.319 60 M HA -0.050 4.431 4.480 0.001 0.000 0.265 60 M C 1.933 178.163 176.300 -0.117 0.000 1.068 60 M CA 1.199 56.350 55.300 -0.248 0.000 1.118 60 M CB -0.241 32.013 32.600 -0.577 0.000 1.395 60 M HN 0.479 nan 8.290 nan 0.000 0.435 61 M N -0.171 119.391 119.600 -0.063 0.000 2.267 61 M HA -0.229 4.252 4.480 0.001 0.000 0.263 61 M C 1.709 177.993 176.300 -0.027 0.000 1.063 61 M CA 1.336 56.611 55.300 -0.043 0.000 1.090 61 M CB -0.580 32.009 32.600 -0.018 0.000 1.392 61 M HN 0.336 nan 8.290 nan 0.000 0.422 62 L N -0.715 120.511 121.223 0.004 0.000 2.313 62 L HA -0.089 4.252 4.340 0.001 0.000 0.214 62 L C 1.983 178.872 176.870 0.031 0.000 1.119 62 L CA 0.945 55.800 54.840 0.025 0.000 0.809 62 L CB -0.319 41.774 42.059 0.055 0.000 0.933 62 L HN 0.363 nan 8.230 nan 0.000 0.449 63 E N -0.936 119.290 120.200 0.043 0.000 2.256 63 E HA 0.063 4.413 4.350 0.001 0.000 0.198 63 E C 0.431 176.936 176.600 -0.158 0.000 0.908 63 E CA 0.050 56.490 56.400 0.066 0.000 0.915 63 E CB 0.627 30.552 29.700 0.375 0.000 0.890 63 E HN 0.114 nan 8.360 nan 0.000 0.484 64 N N 0.447 119.002 118.700 -0.242 0.000 2.629 64 N HA 0.090 4.830 4.740 0.001 0.000 0.277 64 N C -0.286 175.081 175.510 -0.239 0.000 1.188 64 N CA 0.050 52.874 53.050 -0.377 0.000 0.835 64 N CB 1.065 39.080 38.487 -0.787 0.000 1.420 64 N HN -0.108 nan 8.380 nan 0.000 0.542 65 K N 1.206 121.505 120.400 -0.169 0.000 2.097 65 K HA -0.090 4.230 4.320 0.001 0.000 0.205 65 K C 1.366 177.901 176.600 -0.108 0.000 1.050 65 K CA 0.901 57.119 56.287 -0.114 0.000 0.938 65 K CB 0.325 32.774 32.500 -0.084 0.000 0.718 65 K HN 0.567 nan 8.250 nan 0.000 0.442 66 E N 0.748 120.872 120.200 -0.126 0.000 2.085 66 E HA -0.226 4.124 4.350 0.001 0.000 0.194 66 E C 1.753 178.298 176.600 -0.093 0.000 0.994 66 E CA 1.056 57.394 56.400 -0.102 0.000 0.801 66 E CB 0.148 29.781 29.700 -0.112 0.000 0.743 66 E HN 0.059 nan 8.360 nan 0.000 0.453 67 L N 0.299 121.448 121.223 -0.124 0.000 2.072 67 L HA -0.099 4.242 4.340 0.001 0.000 0.205 67 L C 2.458 179.299 176.870 -0.049 0.000 1.079 67 L CA 0.967 55.758 54.840 -0.082 0.000 0.752 67 L CB -1.035 40.969 42.059 -0.090 0.000 0.906 67 L HN 0.117 nan 8.230 nan 0.000 0.436 68 V N -0.662 119.210 119.914 -0.071 0.000 2.515 68 V HA -0.219 3.901 4.120 0.001 0.000 0.250 68 V C 2.328 178.413 176.094 -0.015 0.000 1.058 68 V CA 1.375 63.652 62.300 -0.038 0.000 1.064 68 V CB -0.026 31.761 31.823 -0.059 0.000 0.675 68 V HN 0.369 nan 8.190 nan 0.000 0.461 69 L N -0.532 120.674 121.223 -0.029 0.000 2.217 69 L HA -0.070 4.270 4.340 0.001 0.000 0.211 69 L C 2.715 179.577 176.870 -0.012 0.000 1.107 69 L CA 1.505 56.334 54.840 -0.019 0.000 0.783 69 L CB -0.571 41.472 42.059 -0.027 0.000 0.919 69 L HN 0.248 nan 8.230 nan 0.000 0.442 70 R N 0.733 121.223 120.500 -0.017 0.000 2.073 70 R HA -0.077 4.263 4.340 0.001 0.000 0.229 70 R C 2.320 178.620 176.300 -0.000 0.000 1.120 70 R CA 1.113 57.207 56.100 -0.011 0.000 0.967 70 R CB -0.113 30.177 30.300 -0.016 0.000 0.862 70 R HN 0.282 nan 8.270 nan 0.000 0.436 71 I N 1.261 121.837 120.570 0.010 0.000 2.264 71 I HA -0.336 3.834 4.170 0.001 0.000 0.248 71 I C 2.124 178.255 176.117 0.023 0.000 1.111 71 I CA 1.242 62.556 61.300 0.024 0.000 1.382 71 I CB -0.291 37.746 38.000 0.063 0.000 1.060 71 I HN 0.209 nan 8.210 nan 0.000 0.418 72 L N -0.086 121.151 121.223 0.023 0.000 1.976 72 L HA -0.194 4.147 4.340 0.001 0.000 0.209 72 L C 2.700 179.579 176.870 0.015 0.000 1.071 72 L CA 1.783 56.637 54.840 0.023 0.000 0.746 72 L CB -1.422 40.650 42.059 0.021 0.000 0.890 72 L HN 0.209 nan 8.230 nan 0.000 0.432 73 T N -0.115 114.444 114.554 0.009 0.000 2.665 73 T HA -0.183 4.168 4.350 0.001 0.000 0.268 73 T C 2.030 176.734 174.700 0.007 0.000 1.035 73 T CA 1.588 63.692 62.100 0.006 0.000 1.151 73 T CB -0.412 68.457 68.868 0.001 0.000 0.862 73 T HN 0.058 nan 8.240 nan 0.000 0.438 74 V N 2.715 122.631 119.914 0.003 0.000 2.343 74 V HA -0.230 3.890 4.120 0.001 0.000 0.247 74 V C 2.735 178.830 176.094 0.002 0.000 1.051 74 V CA 2.151 64.450 62.300 -0.001 0.000 1.036 74 V CB -0.743 31.074 31.823 -0.011 0.000 0.654 74 V HN 0.564 nan 8.190 nan 0.000 0.451 75 R N 0.818 121.321 120.500 0.004 0.000 2.096 75 R HA -0.218 4.122 4.340 0.001 0.000 0.235 75 R C 2.138 178.451 176.300 0.022 0.000 1.127 75 R CA 2.151 58.256 56.100 0.009 0.000 0.968 75 R CB -0.609 29.698 30.300 0.012 0.000 0.861 75 R HN 0.616 nan 8.270 nan 0.000 0.440 76 E N 0.749 120.962 120.200 0.022 0.000 2.072 76 E HA -0.182 4.168 4.350 0.001 0.000 0.191 76 E C 1.352 177.969 176.600 0.028 0.000 0.985 76 E CA 1.263 57.678 56.400 0.026 0.000 0.801 76 E CB 0.053 29.766 29.700 0.021 0.000 0.750 76 E HN 0.389 nan 8.360 nan 0.000 0.452 77 N N 0.882 119.595 118.700 0.022 0.000 2.039 77 N HA -0.171 4.569 4.740 0.001 0.000 0.193 77 N C 2.009 177.539 175.510 0.034 0.000 1.044 77 N CA 0.940 54.005 53.050 0.025 0.000 0.847 77 N CB -0.566 37.930 38.487 0.016 0.000 1.030 77 N HN 0.198 nan 8.380 nan 0.000 0.422 78 L N 0.701 121.940 121.223 0.027 0.000 2.089 78 L HA -0.242 4.098 4.340 0.001 0.000 0.213 78 L C 2.237 179.142 176.870 0.058 0.000 1.079 78 L CA 1.305 56.166 54.840 0.035 0.000 0.758 78 L CB -0.459 41.611 42.059 0.019 0.000 0.891 78 L HN 0.174 nan 8.230 nan 0.000 0.433 79 A N -0.173 122.680 122.820 0.055 0.000 1.845 79 A HA -0.217 4.104 4.320 0.001 0.000 0.215 79 A C 2.073 179.701 177.584 0.074 0.000 1.195 79 A CA 1.610 53.686 52.037 0.065 0.000 0.616 79 A CB -0.516 18.515 19.000 0.051 0.000 0.832 79 A HN 0.455 nan 8.150 nan 0.000 0.443 80 E N -0.579 119.659 120.200 0.064 0.000 2.171 80 E HA -0.178 4.172 4.350 0.001 0.000 0.197 80 E C 2.038 178.716 176.600 0.130 0.000 0.997 80 E CA 1.068 57.511 56.400 0.071 0.000 0.810 80 E CB -0.434 29.300 29.700 0.056 0.000 0.738 80 E HN 0.627 nan 8.360 nan 0.000 0.467 81 G N 1.334 110.211 108.800 0.130 0.000 2.408 81 G HA2 -0.187 3.774 3.960 0.001 0.000 0.217 81 G HA3 -0.187 3.774 3.960 0.001 0.000 0.217 81 G C 1.748 176.802 174.900 0.257 0.000 1.150 81 G CA 1.158 46.357 45.100 0.166 0.000 0.776 81 G HN 0.319 nan 8.290 nan 0.000 0.542 82 V N -2.084 117.959 119.914 0.215 0.000 3.523 82 V HA 0.359 4.479 4.120 0.001 0.000 0.255 82 V C 2.393 178.642 176.094 0.259 0.000 1.226 82 V CA 0.239 62.689 62.300 0.249 0.000 1.092 82 V CB -0.173 31.742 31.823 0.154 0.000 0.817 82 V HN 0.233 nan 8.190 nan 0.000 0.458 83 L N 1.661 122.979 121.223 0.158 0.000 1.961 83 L HA -0.167 4.173 4.340 0.001 0.000 0.210 83 L C 3.009 179.871 176.870 -0.014 0.000 1.072 83 L CA 2.760 57.641 54.840 0.068 0.000 0.749 83 L CB -0.622 41.457 42.059 0.033 0.000 0.889 83 L HN 0.569 nan 8.230 nan 0.000 0.432 84 E N -0.238 119.862 120.200 -0.165 0.000 2.267 84 E HA -0.239 4.112 4.350 0.001 0.000 0.197 84 E C 1.591 177.929 176.600 -0.437 0.000 0.998 84 E CA 1.495 57.666 56.400 -0.381 0.000 0.830 84 E CB -0.424 28.929 29.700 -0.579 0.000 0.751 84 E HN 0.475 nan 8.360 nan 0.000 0.491 85 F N 0.440 120.397 119.950 0.013 0.000 2.765 85 F HA 0.268 4.795 4.527 0.001 0.000 0.302 85 F C 1.614 177.422 175.800 0.014 0.000 1.111 85 F CA 0.048 58.056 58.000 0.012 0.000 1.359 85 F CB 0.091 39.099 39.000 0.014 0.000 1.097 85 F HN -0.035 nan 8.300 nan 0.000 0.577 86 L N 0.130 121.426 121.223 0.122 0.000 2.168 86 L HA 0.039 4.380 4.340 0.001 0.000 0.203 86 L C -0.245 176.652 176.870 0.045 0.000 1.078 86 L CA 0.631 55.522 54.840 0.085 0.000 0.780 86 L CB -1.360 40.741 42.059 0.071 0.000 0.939 86 L HN 0.009 nan 8.230 nan 0.000 0.451 87 P HA -0.246 nan 4.420 nan 0.000 0.214 87 P C 1.387 178.695 177.300 0.014 0.000 1.169 87 P CA 1.381 64.483 63.100 0.003 0.000 0.908 87 P CB -0.008 31.680 31.700 -0.021 0.000 0.791 88 E N -0.824 119.388 120.200 0.021 0.000 2.118 88 E HA -0.205 4.145 4.350 0.001 0.000 0.195 88 E C 1.949 178.574 176.600 0.041 0.000 0.992 88 E CA 1.262 57.681 56.400 0.031 0.000 0.804 88 E CB -0.536 29.191 29.700 0.044 0.000 0.741 88 E HN 0.195 nan 8.360 nan 0.000 0.458 89 M N -0.287 119.347 119.600 0.057 0.000 2.156 89 M HA -0.143 4.337 4.480 0.001 0.000 0.264 89 M C 2.219 178.541 176.300 0.036 0.000 1.067 89 M CA 0.983 56.316 55.300 0.054 0.000 1.131 89 M CB 0.149 32.793 32.600 0.073 0.000 1.368 89 M HN -0.024 nan 8.290 nan 0.000 0.416 90 V N 0.307 120.240 119.914 0.031 0.000 2.323 90 V HA -0.256 3.865 4.120 0.001 0.000 0.244 90 V C 2.225 178.330 176.094 0.018 0.000 1.041 90 V CA 1.368 63.680 62.300 0.021 0.000 1.025 90 V CB -0.634 31.198 31.823 0.015 0.000 0.656 90 V HN 0.435 nan 8.190 nan 0.000 0.451 91 L N 0.316 121.550 121.223 0.017 0.000 2.012 91 L HA -0.203 4.137 4.340 0.001 0.000 0.210 91 L C 2.798 179.678 176.870 0.017 0.000 1.073 91 L CA 2.349 57.198 54.840 0.015 0.000 0.748 91 L CB -0.629 41.435 42.059 0.009 0.000 0.891 91 L HN 0.443 nan 8.230 nan 0.000 0.431 92 S N -0.982 114.729 115.700 0.018 0.000 2.359 92 S HA -0.334 4.136 4.470 0.001 0.000 0.222 92 S C 1.968 176.578 174.600 0.017 0.000 1.038 92 S CA 2.013 60.223 58.200 0.018 0.000 1.051 92 S CB -0.385 62.827 63.200 0.021 0.000 0.944 92 S HN 0.630 nan 8.310 nan 0.000 0.433 93 Q N 0.188 119.999 119.800 0.018 0.000 2.170 93 Q HA 0.005 4.345 4.340 0.001 0.000 0.203 93 Q C 2.251 178.264 176.000 0.022 0.000 0.976 93 Q CA 1.691 57.504 55.803 0.017 0.000 0.858 93 Q CB -0.313 28.435 28.738 0.017 0.000 0.907 93 Q HN 0.639 nan 8.270 nan 0.000 0.433 94 I N 0.564 121.148 120.570 0.023 0.000 2.163 94 I HA -0.280 3.891 4.170 0.001 0.000 0.240 94 I C 2.154 178.291 176.117 0.033 0.000 1.081 94 I CA 0.960 62.278 61.300 0.030 0.000 1.353 94 I CB -0.287 37.728 38.000 0.026 0.000 1.054 94 I HN 0.135 nan 8.210 nan 0.000 0.407 95 K N 0.507 120.922 120.400 0.025 0.000 2.034 95 K HA -0.309 4.011 4.320 0.001 0.000 0.214 95 K C 2.036 178.649 176.600 0.021 0.000 1.051 95 K CA 1.948 58.248 56.287 0.022 0.000 0.931 95 K CB -0.615 31.895 32.500 0.016 0.000 0.715 95 K HN 0.282 nan 8.250 nan 0.000 0.446 96 Q N 1.142 120.951 119.800 0.015 0.000 2.014 96 Q HA -0.170 4.171 4.340 0.001 0.000 0.207 96 Q C 2.217 178.218 176.000 0.002 0.000 0.993 96 Q CA 2.597 58.403 55.803 0.005 0.000 0.850 96 Q CB -0.688 28.051 28.738 0.002 0.000 0.916 96 Q HN 0.219 nan 8.270 nan 0.000 0.417 97 S N -0.538 115.173 115.700 0.019 0.000 2.368 97 S HA -0.151 4.319 4.470 0.001 0.000 0.225 97 S C 1.689 176.356 174.600 0.111 0.000 1.030 97 S CA 1.285 59.509 58.200 0.039 0.000 0.999 97 S CB -0.476 62.781 63.200 0.095 0.000 0.844 97 S HN 0.523 nan 8.310 nan 0.000 0.459 98 N N 1.386 120.148 118.700 0.103 0.000 2.036 98 N HA -0.085 4.655 4.740 0.001 0.000 0.195 98 N C 1.887 177.445 175.510 0.080 0.000 1.037 98 N CA 1.550 54.662 53.050 0.104 0.000 0.855 98 N CB -1.434 37.089 38.487 0.059 0.000 1.033 98 N HN 0.513 nan 8.380 nan 0.000 0.423 99 G N 1.880 110.702 108.800 0.038 0.000 2.553 99 G HA2 -0.319 3.642 3.960 0.001 0.000 0.218 99 G HA3 -0.319 3.642 3.960 0.001 0.000 0.218 99 G C 1.419 176.315 174.900 -0.005 0.000 1.195 99 G CA 1.130 46.239 45.100 0.015 0.000 0.779 99 G HN 0.335 nan 8.290 nan 0.000 0.577 100 N N 0.498 119.166 118.700 -0.053 0.000 2.137 100 N HA -0.118 4.622 4.740 0.001 0.000 0.190 100 N C 1.854 177.278 175.510 -0.143 0.000 1.017 100 N CA 1.589 54.562 53.050 -0.127 0.000 0.859 100 N CB -0.629 37.729 38.487 -0.216 0.000 1.002 100 N HN 0.602 nan 8.380 nan 0.000 0.428 101 H N 0.445 119.515 119.070 0.001 0.000 2.307 101 H HA 0.167 4.723 4.556 0.000 0.000 0.303 101 H C 2.223 177.551 175.328 0.000 0.000 1.073 101 H CA 0.980 57.028 56.048 0.000 0.000 1.338 101 H CB 0.120 29.882 29.762 -0.000 0.000 1.389 101 H HN 0.072 nan 8.280 nan 0.000 0.503 102 R N 0.325 120.900 120.500 0.125 0.000 2.103 102 R HA -0.161 4.180 4.340 0.001 0.000 0.242 102 R C 2.396 178.721 176.300 0.041 0.000 1.142 102 R CA 1.513 57.653 56.100 0.066 0.000 0.960 102 R CB -0.119 30.209 30.300 0.047 0.000 0.858 102 R HN 0.242 nan 8.270 nan 0.000 0.439 103 R N 0.355 120.871 120.500 0.026 0.000 2.061 103 R HA -0.100 4.240 4.340 0.001 0.000 0.230 103 R C 2.113 178.420 176.300 0.011 0.000 1.140 103 R CA 1.984 58.090 56.100 0.010 0.000 0.940 103 R CB -0.138 30.158 30.300 -0.006 0.000 0.839 103 R HN 0.286 nan 8.270 nan 0.000 0.429 104 S N 0.754 116.460 115.700 0.009 0.000 2.603 104 S HA -0.050 4.420 4.470 0.001 0.000 0.229 104 S C 1.780 176.397 174.600 0.030 0.000 0.972 104 S CA 0.322 58.530 58.200 0.013 0.000 0.935 104 S CB -0.086 63.116 63.200 0.003 0.000 0.769 104 S HN 0.317 nan 8.310 nan 0.000 0.536 105 L N 0.319 121.565 121.223 0.038 0.000 2.084 105 L HA 0.106 4.446 4.340 0.001 0.000 0.202 105 L C 2.057 178.940 176.870 0.021 0.000 1.074 105 L CA 1.078 55.938 54.840 0.033 0.000 0.757 105 L CB -0.828 41.254 42.059 0.039 0.000 0.918 105 L HN 0.285 nan 8.230 nan 0.000 0.444 106 L N 0.876 122.110 121.223 0.018 0.000 1.997 106 L HA -0.277 4.064 4.340 0.001 0.000 0.216 106 L C 2.572 179.447 176.870 0.009 0.000 1.074 106 L CA 1.805 56.653 54.840 0.012 0.000 0.763 106 L CB -1.311 40.755 42.059 0.011 0.000 0.890 106 L HN 0.297 nan 8.230 nan 0.000 0.434 107 E N -1.153 119.052 120.200 0.009 0.000 2.070 107 E HA -0.222 4.128 4.350 0.001 0.000 0.197 107 E C 2.389 178.994 176.600 0.007 0.000 1.004 107 E CA 1.232 57.635 56.400 0.006 0.000 0.805 107 E CB -0.021 29.682 29.700 0.004 0.000 0.744 107 E HN 0.245 nan 8.360 nan 0.000 0.451 108 R N 0.075 120.581 120.500 0.011 0.000 2.083 108 R HA -0.113 4.227 4.340 0.001 0.000 0.237 108 R C 1.882 178.186 176.300 0.008 0.000 1.137 108 R CA 1.118 57.224 56.100 0.010 0.000 0.951 108 R CB -0.721 29.588 30.300 0.014 0.000 0.851 108 R HN 0.317 nan 8.270 nan 0.000 0.434 109 L N 0.568 121.796 121.223 0.008 0.000 3.035 109 L HA 0.298 4.638 4.340 0.001 0.000 0.232 109 L C -0.251 176.622 176.870 0.005 0.000 1.341 109 L CA -0.385 54.459 54.840 0.006 0.000 1.177 109 L CB 0.206 42.269 42.059 0.007 0.000 1.555 109 L HN -0.031 nan 8.230 nan 0.000 0.473 110 T N 0.000 114.557 114.554 0.005 0.000 3.816 110 T HA 0.000 4.350 4.350 0.001 0.000 0.228 110 T CA 0.000 62.102 62.100 0.004 0.000 1.349 110 T CB 0.000 68.870 68.868 0.004 0.000 0.612 110 T HN 0.000 nan 8.240 nan 0.000 0.658