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 2pei_1_K DATA FIRST_RESID 4 DATA SEQUENCE KKVAKETAIT LQSYLTYQAV RLISQQLSET NPGQAIWLGE FSKRHPIQES DATA SEQUENCE DLYLEAXXLE NKELVLRILT VRENLAEGVL EFLPEXVLSQ IKQSNGNHRR DATA SEQUENCE SLLER 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.601 176.600 0.002 0.000 0.988 4 K CA 0.000 56.288 56.287 0.002 0.000 0.838 4 K CB 0.000 32.501 32.500 0.002 0.000 1.064 5 K N 1.025 121.426 120.400 0.001 0.000 2.189 5 K HA 0.014 4.335 4.320 0.000 0.000 0.207 5 K C 2.332 178.933 176.600 0.000 0.000 1.046 5 K CA 2.161 58.449 56.287 0.001 0.000 0.928 5 K CB -1.255 31.246 32.500 0.000 0.000 0.720 5 K HN 0.594 nan 8.250 nan 0.000 0.458 6 V N 0.086 119.999 119.914 -0.000 0.000 2.535 6 V HA -0.002 4.118 4.120 0.000 0.000 0.246 6 V C 2.890 178.984 176.094 -0.001 0.000 1.045 6 V CA 1.266 63.565 62.300 -0.002 0.000 1.058 6 V CB -0.339 31.482 31.823 -0.003 0.000 0.689 6 V HN 0.691 nan 8.190 nan 0.000 0.461 7 A N 1.127 123.948 122.820 0.000 0.000 2.009 7 A HA -0.344 3.976 4.320 0.000 0.000 0.222 7 A C 2.217 179.803 177.584 0.003 0.000 1.175 7 A CA 2.693 54.731 52.037 0.002 0.000 0.651 7 A CB -0.460 18.542 19.000 0.003 0.000 0.815 7 A HN 0.760 nan 8.150 nan 0.000 0.459 8 K N -0.699 119.703 120.400 0.004 0.000 2.020 8 K HA -0.006 4.314 4.320 0.000 0.000 0.206 8 K C 1.647 178.250 176.600 0.005 0.000 1.038 8 K CA 1.085 57.375 56.287 0.006 0.000 0.947 8 K CB -0.507 31.997 32.500 0.006 0.000 0.744 8 K HN 0.326 nan 8.250 nan 0.000 0.442 9 E N 0.568 120.770 120.200 0.003 0.000 2.301 9 E HA -0.184 4.166 4.350 0.000 0.000 0.202 9 E C 1.658 178.258 176.600 -0.001 0.000 1.017 9 E CA 2.017 58.417 56.400 0.001 0.000 0.831 9 E CB -0.162 29.536 29.700 -0.003 0.000 0.742 9 E HN 0.497 nan 8.360 nan 0.000 0.491 10 T N 0.125 114.678 114.554 -0.002 0.000 2.770 10 T HA -0.060 4.290 4.350 0.000 0.000 0.258 10 T C 1.958 176.662 174.700 0.006 0.000 1.039 10 T CA 0.892 62.990 62.100 -0.004 0.000 1.143 10 T CB -0.314 68.550 68.868 -0.006 0.000 0.866 10 T HN 0.290 nan 8.240 nan 0.000 0.428 11 A N 1.843 124.669 122.820 0.010 0.000 1.863 11 A HA -0.188 4.132 4.320 0.000 0.000 0.218 11 A C 2.268 179.866 177.584 0.023 0.000 1.233 11 A CA 1.967 54.014 52.037 0.017 0.000 0.655 11 A CB -1.227 17.782 19.000 0.014 0.000 0.839 11 A HN 0.496 nan 8.150 nan 0.000 0.454 12 I N -0.810 119.772 120.570 0.020 0.000 2.145 12 I HA -0.302 3.868 4.170 0.000 0.000 0.244 12 I C 2.677 178.814 176.117 0.032 0.000 1.075 12 I CA 2.054 63.368 61.300 0.024 0.000 1.332 12 I CB -0.675 37.337 38.000 0.019 0.000 1.033 12 I HN 0.347 nan 8.210 nan 0.000 0.410 13 T N 0.713 115.282 114.554 0.025 0.000 2.759 13 T HA -0.181 4.169 4.350 0.000 0.000 0.269 13 T C 1.748 176.490 174.700 0.069 0.000 1.042 13 T CA 1.306 63.424 62.100 0.030 0.000 1.140 13 T CB -0.215 68.653 68.868 -0.001 0.000 0.864 13 T HN 0.154 nan 8.240 nan 0.000 0.455 14 L N 0.608 121.870 121.223 0.064 0.000 2.270 14 L HA 0.176 4.516 4.340 0.000 0.000 0.210 14 L C 2.462 179.402 176.870 0.116 0.000 1.104 14 L CA 1.333 56.234 54.840 0.101 0.000 0.804 14 L CB -0.483 41.612 42.059 0.059 0.000 0.937 14 L HN 0.202 nan 8.230 nan 0.000 0.450 15 Q N -1.579 118.267 119.800 0.078 0.000 2.123 15 Q HA -0.186 4.154 4.340 0.000 0.000 0.199 15 Q C 2.223 178.266 176.000 0.073 0.000 0.966 15 Q CA 1.656 57.498 55.803 0.065 0.000 0.845 15 Q CB -0.011 28.755 28.738 0.047 0.000 0.907 15 Q HN 0.492 nan 8.270 nan 0.000 0.439 16 S N -0.811 114.938 115.700 0.080 0.000 2.436 16 S HA -0.122 4.348 4.470 0.000 0.000 0.228 16 S C 1.620 176.286 174.600 0.110 0.000 1.014 16 S CA 0.462 58.705 58.200 0.072 0.000 0.950 16 S CB -0.269 62.964 63.200 0.054 0.000 0.784 16 S HN 0.596 nan 8.310 nan 0.000 0.504 17 Y N 1.808 122.128 120.300 0.033 0.000 2.243 17 Y HA 0.189 4.739 4.550 0.000 0.000 0.293 17 Y C 1.781 177.762 175.900 0.135 0.000 1.124 17 Y CA 1.245 59.387 58.100 0.069 0.000 1.159 17 Y CB -0.318 38.166 38.460 0.041 0.000 1.008 17 Y HN 0.225 nan 8.280 nan 0.000 0.527 18 L N -1.171 120.102 121.223 0.083 0.000 2.141 18 L HA -0.204 4.136 4.340 0.000 0.000 0.209 18 L C 2.273 179.115 176.870 -0.046 0.000 1.094 18 L CA 1.616 56.455 54.840 -0.001 0.000 0.763 18 L CB -0.818 41.272 42.059 0.052 0.000 0.908 18 L HN 0.147 nan 8.230 nan 0.000 0.437 19 T N -0.992 113.554 114.554 -0.012 0.000 2.746 19 T HA -0.261 4.089 4.350 0.000 0.000 0.267 19 T C 1.686 176.338 174.700 -0.080 0.000 1.039 19 T CA 1.678 63.763 62.100 -0.025 0.000 1.142 19 T CB -0.308 68.561 68.868 0.001 0.000 0.866 19 T HN 0.450 nan 8.240 nan 0.000 0.444 20 Y N 1.457 121.614 120.300 -0.238 0.000 2.293 20 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 20 Y C 2.443 178.181 175.900 -0.270 0.000 1.137 20 Y CA 1.249 59.175 58.100 -0.291 0.000 1.202 20 Y CB -0.287 37.985 38.460 -0.313 0.000 0.990 20 Y HN 0.074 nan 8.280 nan 0.000 0.537 21 Q N 0.514 120.033 119.800 -0.469 0.000 2.378 21 Q HA 0.069 4.409 4.340 0.000 0.000 0.205 21 Q C 2.107 177.920 176.000 -0.311 0.000 0.954 21 Q CA 1.149 56.642 55.803 -0.516 0.000 0.901 21 Q CB -0.214 28.319 28.738 -0.343 0.000 0.981 21 Q HN 0.605 nan 8.270 nan 0.000 0.483 22 A N -0.975 121.720 122.820 -0.208 0.000 1.861 22 A HA -0.043 4.277 4.320 0.000 0.000 0.212 22 A C 2.059 179.575 177.584 -0.113 0.000 1.199 22 A CA 1.090 53.058 52.037 -0.115 0.000 0.613 22 A CB -0.712 18.256 19.000 -0.054 0.000 0.846 22 A HN 0.209 nan 8.150 nan 0.000 0.446 23 V N 0.375 120.217 119.914 -0.119 0.000 2.660 23 V HA -0.285 3.835 4.120 0.000 0.000 0.257 23 V C 2.612 178.628 176.094 -0.130 0.000 1.088 23 V CA 2.232 64.496 62.300 -0.061 0.000 1.106 23 V CB -0.903 30.895 31.823 -0.043 0.000 0.686 23 V HN 0.477 nan 8.190 nan 0.000 0.481 24 R N -0.429 119.908 120.500 -0.273 0.000 2.055 24 R HA -0.010 4.330 4.340 0.000 0.000 0.226 24 R C 2.302 178.516 176.300 -0.143 0.000 1.135 24 R CA 1.370 57.305 56.100 -0.274 0.000 0.959 24 R CB -0.267 29.754 30.300 -0.465 0.000 0.854 24 R HN 0.483 nan 8.270 nan 0.000 0.431 25 L N 0.122 121.274 121.223 -0.118 0.000 2.046 25 L HA -0.155 4.185 4.340 0.000 0.000 0.208 25 L C 2.389 179.237 176.870 -0.036 0.000 1.077 25 L CA 1.307 56.109 54.840 -0.064 0.000 0.747 25 L CB -0.745 41.286 42.059 -0.048 0.000 0.896 25 L HN 0.141 nan 8.230 nan 0.000 0.432 26 I N 0.187 120.740 120.570 -0.029 0.000 2.194 26 I HA -0.321 3.849 4.170 0.000 0.000 0.246 26 I C 2.918 179.043 176.117 0.013 0.000 1.093 26 I CA 1.610 62.910 61.300 0.001 0.000 1.355 26 I CB -0.307 37.705 38.000 0.018 0.000 1.046 26 I HN 0.258 nan 8.210 nan 0.000 0.413 27 S N -0.139 115.563 115.700 0.003 0.000 2.423 27 S HA -0.218 4.252 4.470 0.000 0.000 0.231 27 S C 2.185 176.791 174.600 0.009 0.000 1.014 27 S CA 1.675 59.886 58.200 0.018 0.000 0.965 27 S CB -0.157 63.048 63.200 0.007 0.000 0.785 27 S HN 0.560 nan 8.310 nan 0.000 0.495 28 Q N 0.745 120.540 119.800 -0.008 0.000 2.008 28 Q HA 0.008 4.348 4.340 0.000 0.000 0.196 28 Q C 2.011 178.012 176.000 0.002 0.000 0.973 28 Q CA 1.471 57.271 55.803 -0.006 0.000 0.826 28 Q CB -1.142 27.586 28.738 -0.016 0.000 0.894 28 Q HN 0.806 nan 8.270 nan 0.000 0.439 29 Q N 0.101 119.901 119.800 -0.001 0.000 2.096 29 Q HA -0.149 4.191 4.340 0.000 0.000 0.208 29 Q C 2.342 178.347 176.000 0.008 0.000 0.993 29 Q CA 1.740 57.545 55.803 0.002 0.000 0.862 29 Q CB -0.396 28.342 28.738 0.000 0.000 0.915 29 Q HN 0.649 nan 8.270 nan 0.000 0.416 30 L N 0.213 121.445 121.223 0.015 0.000 2.056 30 L HA -0.161 4.179 4.340 0.000 0.000 0.207 30 L C 2.874 179.759 176.870 0.025 0.000 1.078 30 L CA 1.090 55.944 54.840 0.023 0.000 0.749 30 L CB -1.061 41.023 42.059 0.040 0.000 0.901 30 L HN 0.309 nan 8.230 nan 0.000 0.433 31 S N 0.367 116.082 115.700 0.026 0.000 2.423 31 S HA -0.272 4.198 4.470 0.000 0.000 0.238 31 S C 2.060 176.671 174.600 0.018 0.000 1.028 31 S CA 2.285 60.500 58.200 0.025 0.000 1.000 31 S CB -0.572 62.641 63.200 0.020 0.000 0.797 31 S HN 0.541 nan 8.310 nan 0.000 0.487 32 E N 0.236 120.444 120.200 0.013 0.000 2.045 32 E HA 0.098 4.448 4.350 0.000 0.000 0.190 32 E C 2.125 178.730 176.600 0.009 0.000 0.968 32 E CA 1.318 57.724 56.400 0.010 0.000 0.813 32 E CB -1.354 28.350 29.700 0.007 0.000 0.780 32 E HN 0.589 nan 8.360 nan 0.000 0.455 33 T N 0.116 114.675 114.554 0.008 0.000 2.995 33 T HA 0.185 4.535 4.350 0.000 0.000 0.216 33 T C 1.538 176.242 174.700 0.006 0.000 1.000 33 T CA 1.047 63.149 62.100 0.005 0.000 2.118 33 T CB -0.754 68.115 68.868 0.002 0.000 1.401 33 T HN 0.648 nan 8.240 nan 0.000 0.389 34 N N 3.195 121.898 118.700 0.005 0.000 3.083 34 N HA 0.268 5.008 4.740 0.000 0.000 0.260 34 N C -1.741 173.780 175.510 0.018 0.000 1.163 34 N CA -1.489 51.563 53.050 0.003 0.000 1.060 34 N CB -0.313 38.167 38.487 -0.011 0.000 1.345 34 N HN 0.409 nan 8.380 nan 0.000 0.515 35 P HA -0.014 nan 4.420 nan 0.000 0.233 35 P C 1.632 178.963 177.300 0.053 0.000 1.167 35 P CA 0.956 64.078 63.100 0.037 0.000 0.770 35 P CB 0.080 31.797 31.700 0.029 0.000 0.837 36 G N 0.691 109.517 108.800 0.044 0.000 2.453 36 G HA2 -0.352 3.608 3.960 0.000 0.000 0.215 36 G HA3 -0.352 3.608 3.960 0.000 0.000 0.215 36 G C 1.960 176.918 174.900 0.097 0.000 1.201 36 G CA 1.645 46.780 45.100 0.059 0.000 0.784 36 G HN 0.411 nan 8.290 nan 0.000 0.545 37 Q N 0.069 119.905 119.800 0.059 0.000 2.376 37 Q HA 0.230 4.570 4.340 0.000 0.000 0.211 37 Q C 2.666 178.780 176.000 0.190 0.000 0.986 37 Q CA 2.345 58.195 55.803 0.078 0.000 0.886 37 Q CB -0.677 28.054 28.738 -0.010 0.000 0.927 37 Q HN 0.776 nan 8.270 nan 0.000 0.457 38 A N 0.550 123.456 122.820 0.142 0.000 1.843 38 A HA 0.257 4.577 4.320 0.000 0.000 0.213 38 A C 2.641 180.317 177.584 0.154 0.000 1.202 38 A CA 2.382 54.504 52.037 0.141 0.000 0.607 38 A CB -1.079 17.971 19.000 0.083 0.000 0.847 38 A HN 1.365 nan 8.150 nan 0.000 0.445 39 I N -1.635 119.013 120.570 0.131 0.000 2.121 39 I HA -0.331 3.840 4.170 0.000 0.000 0.243 39 I C 2.529 178.738 176.117 0.154 0.000 1.047 39 I CA 2.906 64.277 61.300 0.119 0.000 1.308 39 I CB -2.039 36.026 38.000 0.108 0.000 1.015 39 I HN 0.802 nan 8.210 nan 0.000 0.410 40 W N 0.200 121.519 121.300 0.031 0.000 2.363 40 W HA -0.052 4.608 4.660 0.000 0.000 0.296 40 W C 2.032 178.596 176.519 0.075 0.000 1.212 40 W CA 1.940 59.309 57.345 0.041 0.000 1.260 40 W CB -0.154 29.314 29.460 0.012 0.000 1.131 40 W HN 0.384 nan 8.180 nan 0.000 0.530 41 L N 1.093 122.463 121.223 0.246 0.000 2.141 41 L HA 0.114 4.454 4.340 0.000 0.000 0.209 41 L C 2.392 179.270 176.870 0.012 0.000 1.094 41 L CA 2.464 57.372 54.840 0.112 0.000 0.763 41 L CB -1.355 40.846 42.059 0.237 0.000 0.908 41 L HN 0.084 nan 8.230 nan 0.000 0.437 42 G N -1.152 107.657 108.800 0.015 0.000 2.421 42 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 42 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 42 G C 1.434 176.286 174.900 -0.080 0.000 1.171 42 G CA 0.991 46.087 45.100 -0.008 0.000 0.775 42 G HN 0.500 nan 8.290 nan 0.000 0.543 43 E N 0.075 120.184 120.200 -0.152 0.000 2.204 43 E HA -0.033 4.317 4.350 0.000 0.000 0.195 43 E C 1.969 178.391 176.600 -0.297 0.000 0.990 43 E CA 1.174 57.447 56.400 -0.211 0.000 0.821 43 E CB -0.496 29.073 29.700 -0.217 0.000 0.750 43 E HN 0.550 nan 8.360 nan 0.000 0.477 44 F N 0.552 120.135 119.950 -0.612 0.000 2.374 44 F HA 0.318 4.845 4.527 0.000 0.000 0.291 44 F C 2.889 178.531 175.800 -0.263 0.000 1.084 44 F CA 1.326 58.967 58.000 -0.600 0.000 1.413 44 F CB -0.155 38.204 39.000 -1.068 0.000 1.099 44 F HN 0.234 nan 8.300 nan 0.000 0.534 45 S N 1.073 116.731 115.700 -0.069 0.000 2.423 45 S HA -0.269 4.201 4.470 0.000 0.000 0.238 45 S C 2.095 176.651 174.600 -0.073 0.000 1.028 45 S CA 2.466 60.711 58.200 0.075 0.000 1.000 45 S CB -1.103 62.168 63.200 0.118 0.000 0.797 45 S HN 0.486 nan 8.310 nan 0.000 0.487 46 K N 0.403 120.715 120.400 -0.147 0.000 1.967 46 K HA 0.148 4.468 4.320 0.000 0.000 0.212 46 K C 2.602 179.074 176.600 -0.213 0.000 1.044 46 K CA 2.264 58.464 56.287 -0.145 0.000 0.942 46 K CB -1.708 30.721 32.500 -0.118 0.000 0.726 46 K HN 0.787 nan 8.250 nan 0.000 0.440 47 R N 0.311 120.625 120.500 -0.311 0.000 2.147 47 R HA -0.066 4.274 4.340 0.000 0.000 0.225 47 R C 2.239 178.336 176.300 -0.338 0.000 1.120 47 R CA 2.663 58.580 56.100 -0.305 0.000 0.891 47 R CB -2.120 27.995 30.300 -0.308 0.000 0.822 47 R HN 1.313 nan 8.270 nan 0.000 0.433 48 H N 1.404 120.111 119.070 -0.605 0.000 2.615 48 H HA 0.579 5.135 4.556 0.000 0.000 0.363 48 H C -2.348 172.858 175.328 -0.204 0.000 1.148 48 H CA -1.617 54.192 56.048 -0.398 0.000 1.401 48 H CB 0.644 30.146 29.762 -0.433 0.000 1.461 48 H HN 0.632 nan 8.280 nan 0.000 0.588 49 P HA 0.316 nan 4.420 nan 0.000 0.301 49 P C 0.641 177.985 177.300 0.074 0.000 1.337 49 P CA -0.558 62.555 63.100 0.022 0.000 0.889 49 P CB 1.901 33.593 31.700 -0.013 0.000 1.050 50 I N 3.139 123.695 120.570 -0.023 0.000 2.439 50 I HA -0.229 3.941 4.170 0.000 0.000 0.251 50 I C 2.654 178.703 176.117 -0.113 0.000 1.139 50 I CA 2.196 63.364 61.300 -0.221 0.000 1.438 50 I CB -0.822 36.941 38.000 -0.395 0.000 1.085 50 I HN 0.409 nan 8.210 nan 0.000 0.427 51 Q N 0.945 120.705 119.800 -0.066 0.000 1.985 51 Q HA -0.163 4.177 4.340 0.000 0.000 0.207 51 Q C 1.560 177.555 176.000 -0.007 0.000 0.996 51 Q CA 2.094 57.872 55.803 -0.041 0.000 0.851 51 Q CB -1.989 26.726 28.738 -0.039 0.000 0.921 51 Q HN 0.699 nan 8.270 nan 0.000 0.418 52 E N 0.919 121.124 120.200 0.009 0.000 2.159 52 E HA 0.395 4.745 4.350 0.000 0.000 0.272 52 E C 1.121 177.758 176.600 0.061 0.000 1.138 52 E CA 0.226 56.644 56.400 0.031 0.000 0.915 52 E CB 0.138 29.856 29.700 0.030 0.000 1.028 52 E HN 0.861 nan 8.360 nan 0.000 0.423 53 S N 0.986 116.725 115.700 0.065 0.000 2.452 53 S HA -0.063 4.407 4.470 0.000 0.000 0.225 53 S C 1.237 175.931 174.600 0.157 0.000 1.057 53 S CA 0.806 59.062 58.200 0.093 0.000 0.949 53 S CB -0.003 63.224 63.200 0.044 0.000 0.836 53 S HN 0.526 nan 8.310 nan 0.000 0.518 54 D N 1.818 122.286 120.400 0.112 0.000 2.239 54 D HA -0.050 4.590 4.640 0.000 0.000 0.202 54 D C 1.677 178.051 176.300 0.124 0.000 0.993 54 D CA 0.693 54.759 54.000 0.109 0.000 0.874 54 D CB -0.389 40.455 40.800 0.074 0.000 0.922 54 D HN 0.268 nan 8.370 nan 0.000 0.464 55 L N -0.437 120.861 121.223 0.124 0.000 1.988 55 L HA -0.151 4.189 4.340 0.000 0.000 0.207 55 L C 2.270 179.256 176.870 0.193 0.000 1.071 55 L CA 1.340 56.255 54.840 0.125 0.000 0.744 55 L CB -1.262 40.851 42.059 0.091 0.000 0.893 55 L HN 0.101 nan 8.230 nan 0.000 0.433 56 Y N -0.496 119.855 120.300 0.085 0.000 2.181 56 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 56 Y C 2.283 178.350 175.900 0.279 0.000 1.179 56 Y CA 1.615 59.805 58.100 0.151 0.000 1.179 56 Y CB -0.095 38.438 38.460 0.120 0.000 0.973 56 Y HN 0.103 nan 8.280 nan 0.000 0.519 57 L N -0.455 120.969 121.223 0.334 0.000 2.034 57 L HA -0.148 4.192 4.340 0.000 0.000 0.203 57 L C 2.327 179.264 176.870 0.113 0.000 1.074 57 L CA 1.560 56.527 54.840 0.211 0.000 0.748 57 L CB -0.509 41.666 42.059 0.193 0.000 0.905 57 L HN 0.126 nan 8.230 nan 0.000 0.439 58 E N 0.365 120.632 120.200 0.113 0.000 2.209 58 E HA -0.118 4.232 4.350 0.000 0.000 0.196 58 E C 0.925 177.577 176.600 0.087 0.000 0.993 58 E CA 0.660 57.108 56.400 0.079 0.000 0.819 58 E CB -0.046 29.696 29.700 0.071 0.000 0.745 58 E HN 0.474 nan 8.360 nan 0.000 0.477 63 E N 0.685 120.864 120.200 -0.035 0.000 2.358 63 E HA 0.055 4.405 4.350 0.000 0.000 0.195 63 E C 0.299 176.758 176.600 -0.235 0.000 1.010 63 E CA 0.641 57.014 56.400 -0.046 0.000 0.856 63 E CB 0.313 30.123 29.700 0.182 0.000 0.795 63 E HN 0.257 nan 8.360 nan 0.000 0.504 64 N N -0.125 118.430 118.700 -0.240 0.000 3.321 64 N HA 0.024 4.764 4.740 0.000 0.000 0.217 64 N C -0.389 175.005 175.510 -0.193 0.000 1.405 64 N CA -0.021 52.839 53.050 -0.317 0.000 0.799 64 N CB 0.415 38.548 38.487 -0.591 0.000 1.619 64 N HN -0.158 nan 8.380 nan 0.000 0.648 65 K N 0.798 121.114 120.400 -0.141 0.000 2.103 65 K HA -0.028 4.292 4.320 0.000 0.000 0.204 65 K C 1.166 177.719 176.600 -0.079 0.000 1.052 65 K CA 0.747 56.980 56.287 -0.091 0.000 0.945 65 K CB 0.402 32.860 32.500 -0.070 0.000 0.722 65 K HN 0.508 nan 8.250 nan 0.000 0.443 66 E N 1.021 121.164 120.200 -0.096 0.000 2.085 66 E HA -0.168 4.182 4.350 0.000 0.000 0.194 66 E C 1.966 178.530 176.600 -0.059 0.000 0.994 66 E CA 0.754 57.109 56.400 -0.075 0.000 0.801 66 E CB 0.135 29.782 29.700 -0.088 0.000 0.743 66 E HN 0.202 nan 8.360 nan 0.000 0.453 67 L N 0.244 121.422 121.223 -0.075 0.000 2.109 67 L HA -0.121 4.219 4.340 0.000 0.000 0.207 67 L C 2.404 179.276 176.870 0.003 0.000 1.086 67 L CA 0.696 55.518 54.840 -0.030 0.000 0.760 67 L CB -0.236 41.809 42.059 -0.022 0.000 0.910 67 L HN 0.128 nan 8.230 nan 0.000 0.437 68 V N 0.472 120.377 119.914 -0.015 0.000 2.255 68 V HA -0.331 3.789 4.120 0.000 0.000 0.247 68 V C 2.507 178.613 176.094 0.019 0.000 1.051 68 V CA 1.721 64.029 62.300 0.013 0.000 1.018 68 V CB -0.308 31.511 31.823 -0.006 0.000 0.641 68 V HN 0.367 nan 8.190 nan 0.000 0.445 69 L N -0.628 120.595 121.223 0.000 0.000 2.131 69 L HA -0.188 4.152 4.340 0.000 0.000 0.210 69 L C 2.634 179.508 176.870 0.007 0.000 1.092 69 L CA 1.680 56.521 54.840 0.002 0.000 0.759 69 L CB -0.517 41.537 42.059 -0.009 0.000 0.903 69 L HN 0.277 nan 8.230 nan 0.000 0.435 70 R N 0.914 121.417 120.500 0.005 0.000 2.061 70 R HA -0.137 4.203 4.340 0.000 0.000 0.230 70 R C 2.260 178.572 176.300 0.020 0.000 1.140 70 R CA 1.553 57.657 56.100 0.008 0.000 0.940 70 R CB -0.403 29.900 30.300 0.005 0.000 0.839 70 R HN 0.146 nan 8.270 nan 0.000 0.429 71 I N 1.043 121.636 120.570 0.038 0.000 2.143 71 I HA -0.390 3.780 4.170 0.000 0.000 0.245 71 I C 2.127 178.267 176.117 0.038 0.000 1.068 71 I CA 1.580 62.911 61.300 0.051 0.000 1.326 71 I CB -0.436 37.624 38.000 0.100 0.000 1.028 71 I HN 0.265 nan 8.210 nan 0.000 0.412 72 L N -0.320 120.926 121.223 0.038 0.000 2.012 72 L HA -0.219 4.121 4.340 0.000 0.000 0.210 72 L C 2.643 179.524 176.870 0.018 0.000 1.073 72 L CA 1.832 56.690 54.840 0.030 0.000 0.748 72 L CB -1.492 40.583 42.059 0.028 0.000 0.891 72 L HN 0.288 nan 8.230 nan 0.000 0.431 73 T N 0.074 114.635 114.554 0.013 0.000 2.643 73 T HA -0.157 4.193 4.350 0.000 0.000 0.264 73 T C 2.096 176.798 174.700 0.004 0.000 1.045 73 T CA 1.502 63.605 62.100 0.006 0.000 1.155 73 T CB -0.370 68.499 68.868 0.003 0.000 0.863 73 T HN 0.045 nan 8.240 nan 0.000 0.420 74 V N 2.932 122.848 119.914 0.003 0.000 2.324 74 V HA -0.241 3.879 4.120 0.000 0.000 0.250 74 V C 2.814 178.904 176.094 -0.006 0.000 1.060 74 V CA 2.090 64.388 62.300 -0.003 0.000 1.042 74 V CB -0.778 31.041 31.823 -0.006 0.000 0.650 74 V HN 0.489 nan 8.190 nan 0.000 0.450 75 R N 1.179 121.678 120.500 -0.001 0.000 2.081 75 R HA -0.156 4.184 4.340 0.000 0.000 0.235 75 R C 1.858 178.159 176.300 0.002 0.000 1.131 75 R CA 2.251 58.350 56.100 -0.003 0.000 0.960 75 R CB -0.543 29.761 30.300 0.007 0.000 0.856 75 R HN 0.543 nan 8.270 nan 0.000 0.436 76 E N 0.908 121.111 120.200 0.004 0.000 2.502 76 E HA -0.011 4.339 4.350 0.000 0.000 0.194 76 E C 1.273 177.871 176.600 -0.005 0.000 1.062 76 E CA 0.824 57.225 56.400 0.002 0.000 0.867 76 E CB -0.566 29.137 29.700 0.004 0.000 0.888 76 E HN 0.573 nan 8.360 nan 0.000 0.510 77 N N -0.475 118.221 118.700 -0.006 0.000 2.336 77 N HA 0.054 4.794 4.740 0.000 0.000 0.177 77 N C 1.443 176.947 175.510 -0.011 0.000 1.018 77 N CA 0.319 53.363 53.050 -0.009 0.000 0.878 77 N CB 0.109 38.592 38.487 -0.006 0.000 0.997 77 N HN 0.258 nan 8.380 nan 0.000 0.433 78 L N 0.925 122.145 121.223 -0.005 0.000 2.046 78 L HA -0.008 4.332 4.340 0.000 0.000 0.208 78 L C 2.122 178.991 176.870 -0.001 0.000 1.077 78 L CA 1.388 56.228 54.840 0.001 0.000 0.747 78 L CB -1.247 40.814 42.059 0.003 0.000 0.896 78 L HN 0.134 nan 8.230 nan 0.000 0.432 79 A N -0.547 122.272 122.820 -0.001 0.000 1.873 79 A HA -0.155 4.165 4.320 0.000 0.000 0.215 79 A C 2.331 179.897 177.584 -0.030 0.000 1.186 79 A CA 1.806 53.841 52.037 -0.004 0.000 0.616 79 A CB -0.878 18.125 19.000 0.005 0.000 0.823 79 A HN 0.433 nan 8.150 nan 0.000 0.442 80 E N -0.750 119.428 120.200 -0.037 0.000 2.338 80 E HA 0.110 4.460 4.350 0.000 0.000 0.197 80 E C 1.747 178.287 176.600 -0.101 0.000 1.007 80 E CA 1.220 57.583 56.400 -0.061 0.000 0.849 80 E CB -1.012 28.661 29.700 -0.046 0.000 0.774 80 E HN 0.718 nan 8.360 nan 0.000 0.506 81 G N -1.341 107.411 108.800 -0.081 0.000 3.189 81 G HA2 0.338 4.298 3.960 0.000 0.000 0.225 81 G HA3 0.338 4.298 3.960 0.000 0.000 0.225 81 G C 1.046 175.879 174.900 -0.110 0.000 1.159 81 G CA 0.831 45.872 45.100 -0.099 0.000 0.763 81 G HN 0.393 nan 8.290 nan 0.000 0.549 82 V N -0.804 119.048 119.914 -0.103 0.000 3.154 82 V HA 0.155 4.275 4.120 0.000 0.000 0.221 82 V C 2.284 178.367 176.094 -0.018 0.000 1.504 82 V CA 0.057 62.348 62.300 -0.015 0.000 1.243 82 V CB -0.269 31.596 31.823 0.071 0.000 1.115 82 V HN 0.230 nan 8.190 nan 0.000 0.481 83 L N 1.266 122.469 121.223 -0.033 0.000 2.081 83 L HA -0.200 4.140 4.340 0.000 0.000 0.212 83 L C 2.890 179.736 176.870 -0.040 0.000 1.080 83 L CA 2.444 57.274 54.840 -0.017 0.000 0.754 83 L CB -0.769 41.281 42.059 -0.016 0.000 0.893 83 L HN 0.635 nan 8.230 nan 0.000 0.433 84 E N 0.472 120.592 120.200 -0.134 0.000 2.023 84 E HA -0.274 4.076 4.350 0.000 0.000 0.196 84 E C 1.839 178.432 176.600 -0.012 0.000 1.003 84 E CA 1.913 58.231 56.400 -0.136 0.000 0.809 84 E CB -1.285 28.252 29.700 -0.271 0.000 0.755 84 E HN 0.553 nan 8.360 nan 0.000 0.449 85 F N 0.300 120.257 119.950 0.011 0.000 2.161 85 F HA -0.075 4.452 4.527 0.000 0.000 0.300 85 F C 2.596 178.401 175.800 0.009 0.000 1.089 85 F CA 0.727 58.733 58.000 0.010 0.000 1.282 85 F CB -0.230 38.776 39.000 0.011 0.000 1.010 85 F HN 0.093 nan 8.300 nan 0.000 0.485 86 L N 0.095 121.437 121.223 0.199 0.000 1.997 86 L HA -0.229 4.111 4.340 0.000 0.000 0.216 86 L C -0.284 176.633 176.870 0.079 0.000 1.074 86 L CA 1.740 56.653 54.840 0.121 0.000 0.763 86 L CB -1.914 40.194 42.059 0.082 0.000 0.890 86 L HN 0.069 nan 8.230 nan 0.000 0.434 87 P HA -0.144 nan 4.420 nan 0.000 0.217 87 P C 0.659 177.982 177.300 0.038 0.000 1.151 87 P CA 1.870 64.996 63.100 0.043 0.000 0.849 87 P CB -0.154 31.570 31.700 0.039 0.000 0.787 91 L N 1.009 122.232 121.223 0.001 0.000 2.189 91 L HA -0.130 4.210 4.340 0.000 0.000 0.214 91 L C 2.112 178.979 176.870 -0.006 0.000 1.097 91 L CA 2.886 57.725 54.840 -0.002 0.000 0.764 91 L CB -0.269 41.792 42.059 0.004 0.000 0.900 91 L HN 0.407 nan 8.230 nan 0.000 0.436 92 S N -1.130 114.565 115.700 -0.007 0.000 2.335 92 S HA -0.152 4.318 4.470 0.000 0.000 0.217 92 S C 1.759 176.346 174.600 -0.021 0.000 1.032 92 S CA 1.017 59.209 58.200 -0.013 0.000 0.985 92 S CB -0.232 62.959 63.200 -0.014 0.000 0.896 92 S HN 0.557 nan 8.310 nan 0.000 0.445 93 Q N 0.347 120.133 119.800 -0.023 0.000 2.482 93 Q HA 0.110 4.450 4.340 0.000 0.000 0.209 93 Q C 1.583 177.557 176.000 -0.042 0.000 0.961 93 Q CA 0.192 55.975 55.803 -0.034 0.000 0.945 93 Q CB -0.059 28.658 28.738 -0.034 0.000 1.012 93 Q HN 0.545 nan 8.270 nan 0.000 0.515 94 I N 0.008 120.559 120.570 -0.032 0.000 2.185 94 I HA -0.260 3.910 4.170 0.000 0.000 0.235 94 I C 2.153 178.249 176.117 -0.035 0.000 1.069 94 I CA 0.818 62.099 61.300 -0.032 0.000 1.354 94 I CB -0.179 37.810 38.000 -0.018 0.000 1.093 94 I HN 0.049 nan 8.210 nan 0.000 0.411 95 K N 0.272 120.658 120.400 -0.023 0.000 2.184 95 K HA -0.356 3.964 4.320 0.000 0.000 0.210 95 K C 2.061 178.642 176.600 -0.031 0.000 1.048 95 K CA 2.137 58.411 56.287 -0.021 0.000 0.931 95 K CB -0.262 32.229 32.500 -0.015 0.000 0.718 95 K HN 0.433 nan 8.250 nan 0.000 0.465 96 Q N -0.039 119.737 119.800 -0.042 0.000 1.984 96 Q HA -0.115 4.225 4.340 0.000 0.000 0.196 96 Q C 2.174 178.121 176.000 -0.087 0.000 0.975 96 Q CA 1.622 57.393 55.803 -0.054 0.000 0.827 96 Q CB -0.175 28.532 28.738 -0.051 0.000 0.894 96 Q HN 0.151 nan 8.270 nan 0.000 0.438 97 S N 0.441 116.069 115.700 -0.120 0.000 2.420 97 S HA -0.170 4.300 4.470 0.000 0.000 0.237 97 S C 1.601 176.039 174.600 -0.271 0.000 1.023 97 S CA 1.525 59.584 58.200 -0.236 0.000 0.991 97 S CB -0.309 62.761 63.200 -0.217 0.000 0.792 97 S HN 0.411 nan 8.310 nan 0.000 0.488 98 N N 1.013 119.649 118.700 -0.107 0.000 2.106 98 N HA 0.016 4.756 4.740 0.000 0.000 0.188 98 N C 1.908 177.414 175.510 -0.006 0.000 1.029 98 N CA 1.296 54.332 53.050 -0.023 0.000 0.848 98 N CB -1.291 37.194 38.487 -0.004 0.000 1.007 98 N HN 0.467 nan 8.380 nan 0.000 0.423 99 G N 1.547 110.332 108.800 -0.026 0.000 2.545 99 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 99 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 99 G C 1.441 176.333 174.900 -0.012 0.000 1.218 99 G CA 0.802 45.894 45.100 -0.014 0.000 0.787 99 G HN 0.321 nan 8.290 nan 0.000 0.571 100 N N 0.039 118.705 118.700 -0.057 0.000 2.144 100 N HA -0.208 4.532 4.740 0.000 0.000 0.195 100 N C 1.876 177.415 175.510 0.048 0.000 1.006 100 N CA 1.624 54.639 53.050 -0.058 0.000 0.880 100 N CB -0.186 38.198 38.487 -0.172 0.000 1.018 100 N HN 0.385 nan 8.380 nan 0.000 0.443 101 H N -0.048 119.018 119.070 -0.005 0.000 2.418 101 H HA 0.192 4.748 4.556 0.000 0.000 0.300 101 H C 2.022 177.347 175.328 -0.005 0.000 1.041 101 H CA 0.494 56.539 56.048 -0.005 0.000 1.364 101 H CB 0.076 29.834 29.762 -0.006 0.000 1.439 101 H HN 0.157 nan 8.280 nan 0.000 0.540 102 R N 0.513 121.088 120.500 0.125 0.000 2.073 102 R HA -0.050 4.290 4.340 0.000 0.000 0.234 102 R C 2.416 178.742 176.300 0.044 0.000 1.134 102 R CA 1.322 57.460 56.100 0.062 0.000 0.952 102 R CB -0.006 30.319 30.300 0.042 0.000 0.850 102 R HN 0.199 nan 8.270 nan 0.000 0.433 103 R N -0.254 120.270 120.500 0.041 0.000 2.096 103 R HA -0.087 4.253 4.340 0.000 0.000 0.235 103 R C 2.477 178.797 176.300 0.033 0.000 1.127 103 R CA 1.564 57.681 56.100 0.029 0.000 0.968 103 R CB -0.338 29.974 30.300 0.021 0.000 0.861 103 R HN 0.164 nan 8.270 nan 0.000 0.440 104 S N 0.649 116.381 115.700 0.052 0.000 2.419 104 S HA -0.090 4.380 4.470 0.000 0.000 0.233 104 S C 1.768 176.383 174.600 0.024 0.000 1.016 104 S CA 0.862 59.089 58.200 0.046 0.000 0.974 104 S CB 0.056 63.304 63.200 0.079 0.000 0.786 104 S HN 0.359 nan 8.310 nan 0.000 0.492 105 L N 0.020 121.256 121.223 0.022 0.000 2.354 105 L HA 0.327 4.667 4.340 0.000 0.000 0.212 105 L C 1.973 178.845 176.870 0.004 0.000 1.091 105 L CA 0.436 55.278 54.840 0.004 0.000 0.828 105 L CB -0.076 41.983 42.059 -0.001 0.000 0.973 105 L HN 0.323 nan 8.230 nan 0.000 0.461 106 L N -0.523 120.706 121.223 0.009 0.000 1.993 106 L HA -0.130 4.210 4.340 0.000 0.000 0.206 106 L C 2.359 179.232 176.870 0.005 0.000 1.074 106 L CA 1.276 56.120 54.840 0.006 0.000 0.746 106 L CB -0.824 41.240 42.059 0.008 0.000 0.896 106 L HN 0.177 nan 8.230 nan 0.000 0.435 107 E N 0.239 120.443 120.200 0.006 0.000 2.095 107 E HA -0.282 4.068 4.350 0.000 0.000 0.212 107 E C 1.415 178.017 176.600 0.003 0.000 1.044 107 E CA 1.353 57.756 56.400 0.005 0.000 0.857 107 E CB -0.271 29.433 29.700 0.007 0.000 0.764 107 E HN 0.278 nan 8.360 nan 0.000 0.462 108 R N 0.000 120.502 120.500 0.003 0.000 2.786 108 R HA 0.000 4.340 4.340 0.000 0.000 0.208 108 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 108 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535