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 3i9c_1_T DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.672 174.700 -0.047 0.000 1.109 3 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 3 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 4 A N 1.966 124.742 122.820 -0.073 0.000 1.626 4 A HA 0.330 4.650 4.320 -0.000 0.000 0.201 4 A C 0.906 178.337 177.584 -0.256 0.000 1.920 4 A CA -0.222 51.694 52.037 -0.201 0.000 1.499 4 A CB -0.522 18.274 19.000 -0.340 0.000 1.498 4 A HN 0.696 nan 8.150 nan 0.000 0.333 5 Y N 2.314 122.589 120.300 -0.042 0.000 2.571 5 Y HA -0.066 4.484 4.550 -0.000 0.000 0.294 5 Y C 1.609 177.490 175.900 -0.032 0.000 1.141 5 Y CA 1.101 59.173 58.100 -0.047 0.000 1.308 5 Y CB 0.008 38.434 38.460 -0.057 0.000 1.002 5 Y HN 0.376 nan 8.280 nan 0.000 0.551 6 D N -0.367 120.070 120.400 0.061 0.000 2.263 6 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 6 D C 2.143 178.442 176.300 -0.001 0.000 0.971 6 D CA 1.093 55.099 54.000 0.010 0.000 0.867 6 D CB 0.038 40.814 40.800 -0.041 0.000 0.929 6 D HN 0.244 nan 8.370 nan 0.000 0.492 7 V N 1.515 121.434 119.914 0.008 0.000 2.237 7 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 7 V C 1.030 177.160 176.094 0.060 0.000 1.046 7 V CA 1.086 63.413 62.300 0.045 0.000 1.007 7 V CB -0.177 31.652 31.823 0.010 0.000 0.638 7 V HN 0.049 nan 8.190 nan 0.000 0.445 8 I N -0.109 120.475 120.570 0.024 0.000 2.496 8 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 8 I C 0.722 176.901 176.117 0.103 0.000 1.080 8 I CA 0.768 62.077 61.300 0.015 0.000 1.404 8 I CB 0.521 38.466 38.000 -0.092 0.000 1.403 8 I HN 0.004 nan 8.210 nan 0.000 0.539 9 L N 5.016 126.338 121.223 0.165 0.000 2.500 9 L HA 0.644 4.984 4.340 -0.000 0.000 0.219 9 L C 0.685 177.692 176.870 0.228 0.000 1.057 9 L CA 0.406 55.354 54.840 0.180 0.000 0.854 9 L CB 0.095 42.255 42.059 0.168 0.000 1.078 9 L HN 0.838 nan 8.230 nan 0.000 0.480 10 A N -1.378 121.649 122.820 0.346 0.000 2.550 10 A HA 0.588 4.908 4.320 -0.000 0.000 0.295 10 A C -2.929 174.953 177.584 0.496 0.000 1.001 10 A CA -0.788 51.478 52.037 0.381 0.000 0.660 10 A CB 0.213 19.402 19.000 0.316 0.000 1.308 10 A HN -0.235 nan 8.150 nan 0.000 0.426 11 P HA 0.403 nan 4.420 nan 0.000 0.280 11 P C -0.147 177.276 177.300 0.205 0.000 1.244 11 P CA -0.261 62.990 63.100 0.251 0.000 0.784 11 P CB 1.347 33.158 31.700 0.186 0.000 0.913 12 V N 4.811 124.695 119.914 -0.050 0.000 2.530 12 V HA 0.255 4.375 4.120 -0.000 0.000 0.282 12 V C -0.503 175.522 176.094 -0.116 0.000 1.048 12 V CA -0.135 62.086 62.300 -0.132 0.000 0.997 12 V CB -0.241 31.221 31.823 -0.601 0.000 0.987 12 V HN 0.302 nan 8.190 nan 0.000 0.477 13 L N 6.943 128.165 121.223 -0.003 0.000 2.475 13 L HA 0.565 4.905 4.340 -0.000 0.000 0.253 13 L C 0.230 176.963 176.870 -0.228 0.000 1.137 13 L CA 0.340 55.145 54.840 -0.059 0.000 1.058 13 L CB 0.484 42.659 42.059 0.192 0.000 1.382 13 L HN 0.845 nan 8.230 nan 0.000 0.416 14 S N -0.284 115.012 115.700 -0.673 0.000 2.537 14 S HA 0.304 4.774 4.470 -0.000 0.000 0.270 14 S C 0.610 174.841 174.600 -0.615 0.000 1.142 14 S CA -0.564 57.365 58.200 -0.452 0.000 0.870 14 S CB 1.603 64.669 63.200 -0.223 0.000 1.112 14 S HN 0.545 nan 8.310 nan 0.000 0.466 15 E N 2.209 122.300 120.200 -0.180 0.000 2.169 15 E HA -0.205 4.145 4.350 -0.000 0.000 0.202 15 E C 1.560 178.077 176.600 -0.138 0.000 1.016 15 E CA 1.833 58.224 56.400 -0.015 0.000 0.817 15 E CB -0.076 29.661 29.700 0.062 0.000 0.736 15 E HN 0.633 nan 8.360 nan 0.000 0.462 16 K N -0.175 120.111 120.400 -0.190 0.000 2.147 16 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 16 K C 1.944 178.355 176.600 -0.316 0.000 1.049 16 K CA 1.088 57.255 56.287 -0.200 0.000 0.936 16 K CB -0.059 32.337 32.500 -0.173 0.000 0.722 16 K HN 0.180 nan 8.250 nan 0.000 0.446 17 A N 0.011 122.556 122.820 -0.459 0.000 1.872 17 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 17 A C 1.737 178.793 177.584 -0.879 0.000 1.187 17 A CA 1.011 52.661 52.037 -0.645 0.000 0.614 17 A CB -0.624 17.962 19.000 -0.690 0.000 0.826 17 A HN 0.308 nan 8.150 nan 0.000 0.442 18 Y N -0.136 119.901 120.300 -0.438 0.000 2.153 18 Y HA 0.061 4.611 4.550 -0.000 0.000 0.289 18 Y C 2.927 178.667 175.900 -0.267 0.000 1.127 18 Y CA 0.232 58.152 58.100 -0.300 0.000 1.131 18 Y CB -1.237 37.291 38.460 0.112 0.000 0.995 18 Y HN 0.273 nan 8.280 nan 0.000 0.505 19 A N 0.360 123.171 122.820 -0.016 0.000 2.139 19 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 19 A C 2.460 179.970 177.584 -0.123 0.000 1.159 19 A CA 1.701 53.721 52.037 -0.028 0.000 0.662 19 A CB -1.442 17.534 19.000 -0.039 0.000 0.796 19 A HN 0.498 nan 8.150 nan 0.000 0.463 20 G N -2.332 106.279 108.800 -0.314 0.000 2.744 20 G HA2 0.129 4.089 3.960 -0.000 0.000 0.211 20 G HA3 0.129 4.089 3.960 -0.000 0.000 0.211 20 G C 0.968 175.695 174.900 -0.289 0.000 1.143 20 G CA 0.439 45.335 45.100 -0.341 0.000 0.788 20 G HN 0.422 nan 8.290 nan 0.000 0.534 21 F N 1.504 121.467 119.950 0.022 0.000 2.416 21 F HA 0.245 4.772 4.527 -0.000 0.000 0.296 21 F C 2.787 178.594 175.800 0.012 0.000 1.099 21 F CA -0.087 57.952 58.000 0.065 0.000 1.427 21 F CB -0.556 38.535 39.000 0.152 0.000 1.079 21 F HN 0.203 nan 8.300 nan 0.000 0.536 22 A N -0.405 122.509 122.820 0.156 0.000 1.903 22 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 22 A C 1.359 178.961 177.584 0.029 0.000 1.191 22 A CA 1.732 53.817 52.037 0.080 0.000 0.638 22 A CB -0.711 18.314 19.000 0.041 0.000 0.823 22 A HN 0.323 nan 8.150 nan 0.000 0.451 23 E N -1.276 118.913 120.200 -0.019 0.000 2.292 23 E HA 0.500 4.850 4.350 -0.000 0.000 0.258 23 E C 0.822 177.343 176.600 -0.132 0.000 1.115 23 E CA 0.002 56.362 56.400 -0.065 0.000 0.929 23 E CB 0.801 30.452 29.700 -0.082 0.000 1.161 23 E HN 0.088 nan 8.360 nan 0.000 0.453 24 G N 1.822 110.514 108.800 -0.181 0.000 3.375 24 G HA2 0.000 3.960 3.960 -0.000 0.000 0.247 24 G HA3 0.000 3.960 3.960 -0.000 0.000 0.247 24 G C -0.357 174.243 174.900 -0.501 0.000 1.343 24 G CA -0.051 44.840 45.100 -0.349 0.000 1.368 24 G HN 0.216 nan 8.290 nan 0.000 0.549 25 K N 1.063 121.216 120.400 -0.413 0.000 2.299 25 K HA 0.275 4.595 4.320 -0.000 0.000 0.268 25 K C -1.042 175.365 176.600 -0.322 0.000 1.075 25 K CA -0.383 55.700 56.287 -0.339 0.000 0.936 25 K CB 0.934 33.299 32.500 -0.226 0.000 1.228 25 K HN 0.353 nan 8.250 nan 0.000 0.454 26 Y N 1.047 121.280 120.300 -0.112 0.000 2.326 26 Y HA 0.182 4.732 4.550 -0.000 0.000 0.337 26 Y C 0.801 176.397 175.900 -0.506 0.000 1.023 26 Y CA -0.763 57.185 58.100 -0.254 0.000 1.143 26 Y CB 1.926 40.239 38.460 -0.245 0.000 1.183 26 Y HN 0.346 nan 8.280 nan 0.000 0.485 27 T N 4.941 119.190 114.554 -0.507 0.000 2.824 27 T HA 0.646 4.996 4.350 -0.000 0.000 0.282 27 T C -0.957 173.379 174.700 -0.606 0.000 0.993 27 T CA -0.448 61.370 62.100 -0.469 0.000 0.967 27 T CB 0.276 68.921 68.868 -0.371 0.000 0.960 27 T HN 0.425 nan 8.240 nan 0.000 0.441 28 F N 1.551 121.403 119.950 -0.162 0.000 2.876 28 F HA 0.795 5.322 4.527 -0.000 0.000 0.358 28 F C -0.552 175.097 175.800 -0.252 0.000 1.209 28 F CA -1.912 56.001 58.000 -0.146 0.000 1.051 28 F CB 0.676 39.693 39.000 0.028 0.000 1.474 28 F HN 0.492 nan 8.300 nan 0.000 0.521 29 W N -0.100 121.365 121.300 0.275 0.000 2.576 29 W HA 0.749 5.409 4.660 -0.000 0.000 0.360 29 W C -0.880 175.707 176.519 0.112 0.000 1.109 29 W CA -0.612 56.817 57.345 0.138 0.000 1.237 29 W CB 1.722 31.246 29.460 0.106 0.000 1.369 29 W HN 0.372 nan 8.180 nan 0.000 0.609 30 V N -1.735 118.398 119.914 0.366 0.000 3.253 30 V HA 0.302 4.422 4.120 -0.000 0.000 0.300 30 V C -0.967 175.254 176.094 0.212 0.000 1.398 30 V CA -1.317 61.113 62.300 0.217 0.000 1.067 30 V CB 1.123 33.019 31.823 0.122 0.000 1.102 30 V HN 0.539 nan 8.190 nan 0.000 0.455 31 H N 2.446 121.556 119.070 0.066 0.000 3.004 31 H HA 0.306 4.862 4.556 -0.000 0.000 0.316 31 H C -2.077 173.276 175.328 0.042 0.000 1.014 31 H CA -0.992 55.085 56.048 0.048 0.000 1.454 31 H CB 1.402 31.184 29.762 0.034 0.000 1.472 31 H HN 0.364 nan 8.280 nan 0.000 0.571 32 P HA -0.209 nan 4.420 nan 0.000 0.216 32 P C 0.464 177.627 177.300 -0.228 0.000 1.157 32 P CA 2.262 65.271 63.100 -0.152 0.000 0.880 32 P CB 0.204 31.865 31.700 -0.064 0.000 0.791 33 K N -0.872 119.205 120.400 -0.539 0.000 2.569 33 K HA 0.245 4.565 4.320 -0.000 0.000 0.193 33 K C 0.723 177.215 176.600 -0.180 0.000 1.026 33 K CA -0.237 55.856 56.287 -0.323 0.000 1.093 33 K CB -0.181 32.118 32.500 -0.334 0.000 0.849 33 K HN 0.118 nan 8.250 nan 0.000 0.509 34 A N 1.309 124.042 122.820 -0.146 0.000 2.371 34 A HA 0.220 4.540 4.320 -0.000 0.000 0.257 34 A C 0.055 177.634 177.584 -0.008 0.000 1.089 34 A CA -0.047 51.986 52.037 -0.007 0.000 0.794 34 A CB 0.454 19.481 19.000 0.045 0.000 1.029 34 A HN 0.091 nan 8.150 nan 0.000 0.488 35 T N 1.606 116.166 114.554 0.010 0.000 2.824 35 T HA 0.259 4.609 4.350 -0.000 0.000 0.280 35 T C 1.120 175.825 174.700 0.008 0.000 0.995 35 T CA -0.527 61.579 62.100 0.010 0.000 1.009 35 T CB 1.478 70.354 68.868 0.014 0.000 0.955 35 T HN 0.685 nan 8.240 nan 0.000 0.452 36 K N 1.140 121.544 120.400 0.007 0.000 2.444 36 K HA -0.120 4.200 4.320 -0.000 0.000 0.200 36 K C 1.651 178.257 176.600 0.009 0.000 1.045 36 K CA 1.127 57.419 56.287 0.007 0.000 0.934 36 K CB 0.093 32.599 32.500 0.008 0.000 0.756 36 K HN 0.458 nan 8.250 nan 0.000 0.477 37 T N -0.265 114.294 114.554 0.009 0.000 3.038 37 T HA -0.042 4.308 4.350 -0.000 0.000 0.244 37 T C 1.035 175.738 174.700 0.005 0.000 1.016 37 T CA 0.347 62.452 62.100 0.008 0.000 1.098 37 T CB 0.258 69.131 68.868 0.007 0.000 0.954 37 T HN 0.427 nan 8.240 nan 0.000 0.469 38 E N 0.941 121.145 120.200 0.006 0.000 2.463 38 E HA 0.126 4.476 4.350 -0.000 0.000 0.191 38 E C 1.241 177.840 176.600 -0.002 0.000 1.083 38 E CA 0.412 56.813 56.400 0.002 0.000 0.872 38 E CB -0.234 29.472 29.700 0.010 0.000 0.966 38 E HN 0.480 nan 8.360 nan 0.000 0.491 39 I N 0.008 120.578 120.570 -0.000 0.000 4.035 39 I HA 0.030 4.200 4.170 -0.000 0.000 0.321 39 I C 2.254 178.370 176.117 -0.001 0.000 1.289 39 I CA -0.139 61.158 61.300 -0.006 0.000 1.236 39 I CB 0.241 38.241 38.000 -0.000 0.000 1.076 39 I HN 0.022 nan 8.210 nan 0.000 0.418 40 K N 1.671 122.076 120.400 0.008 0.000 1.975 40 K HA -0.073 4.247 4.320 -0.000 0.000 0.210 40 K C 1.668 178.278 176.600 0.018 0.000 1.041 40 K CA 1.577 57.877 56.287 0.021 0.000 0.942 40 K CB -0.069 32.442 32.500 0.019 0.000 0.729 40 K HN 0.249 nan 8.250 nan 0.000 0.439 41 N N 0.596 119.297 118.700 0.003 0.000 2.132 41 N HA -0.239 4.501 4.740 -0.000 0.000 0.191 41 N C 1.779 177.273 175.510 -0.027 0.000 1.015 41 N CA 0.850 53.894 53.050 -0.010 0.000 0.864 41 N CB -0.212 38.261 38.487 -0.023 0.000 1.006 41 N HN 0.275 nan 8.380 nan 0.000 0.430 42 A N 1.521 124.320 122.820 -0.035 0.000 1.849 42 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 42 A C 2.568 180.145 177.584 -0.011 0.000 1.225 42 A CA 2.590 54.591 52.037 -0.059 0.000 0.653 42 A CB -1.399 17.567 19.000 -0.056 0.000 0.844 42 A HN 0.204 nan 8.150 nan 0.000 0.453 43 V N -1.849 118.086 119.914 0.035 0.000 2.324 43 V HA -0.317 3.803 4.120 -0.000 0.000 0.250 43 V C 2.038 178.297 176.094 0.274 0.000 1.060 43 V CA 2.625 65.051 62.300 0.211 0.000 1.042 43 V CB -1.386 30.515 31.823 0.130 0.000 0.650 43 V HN 0.635 nan 8.190 nan 0.000 0.450 44 E N 1.327 121.612 120.200 0.142 0.000 2.026 44 E HA -0.222 4.128 4.350 -0.000 0.000 0.206 44 E C 2.011 178.664 176.600 0.088 0.000 1.028 44 E CA 2.380 58.852 56.400 0.120 0.000 0.845 44 E CB -0.531 29.208 29.700 0.065 0.000 0.772 44 E HN 0.842 nan 8.360 nan 0.000 0.462 45 T N -2.141 112.422 114.554 0.014 0.000 3.658 45 T HA 0.365 4.715 4.350 -0.000 0.000 0.250 45 T C 0.519 175.173 174.700 -0.078 0.000 1.060 45 T CA 0.353 62.434 62.100 -0.032 0.000 0.962 45 T CB 0.360 69.184 68.868 -0.073 0.000 1.075 45 T HN 0.211 nan 8.240 nan 0.000 0.610 46 A N 0.014 122.804 122.820 -0.049 0.000 2.010 46 A HA 0.558 4.878 4.320 -0.000 0.000 0.193 46 A C 0.990 178.291 177.584 -0.472 0.000 1.659 46 A CA -0.335 51.588 52.037 -0.190 0.000 1.175 46 A CB 0.200 19.062 19.000 -0.231 0.000 1.301 46 A HN 0.493 nan 8.150 nan 0.000 0.448 47 F N -0.115 119.888 119.950 0.089 0.000 2.729 47 F HA 0.372 4.899 4.527 -0.000 0.000 0.315 47 F C 0.158 176.005 175.800 0.078 0.000 1.102 47 F CA -0.393 57.661 58.000 0.089 0.000 1.204 47 F CB 0.770 39.839 39.000 0.115 0.000 1.052 47 F HN -0.139 nan 8.300 nan 0.000 0.551 48 K N 1.165 121.671 120.400 0.175 0.000 3.689 48 K HA -0.122 4.198 4.320 -0.000 0.000 0.276 48 K C -0.777 175.914 176.600 0.152 0.000 0.932 48 K CA 0.645 57.008 56.287 0.127 0.000 0.758 48 K CB -1.668 30.886 32.500 0.090 0.000 1.500 48 K HN 0.264 nan 8.250 nan 0.000 0.448 49 V N -3.153 116.862 119.914 0.168 0.000 3.182 49 V HA 0.566 4.686 4.120 -0.000 0.000 0.308 49 V C 1.059 177.224 176.094 0.119 0.000 1.240 49 V CA -1.164 61.229 62.300 0.155 0.000 1.063 49 V CB 2.292 34.241 31.823 0.209 0.000 1.076 49 V HN -0.073 nan 8.190 nan 0.000 0.446 50 K N -0.140 120.318 120.400 0.096 0.000 2.078 50 K HA 0.352 4.672 4.320 -0.000 0.000 0.203 50 K C 0.093 176.733 176.600 0.067 0.000 1.043 50 K CA 1.373 57.702 56.287 0.069 0.000 0.960 50 K CB 0.037 32.566 32.500 0.049 0.000 0.761 50 K HN 1.115 nan 8.250 nan 0.000 0.448 51 V N 1.630 121.585 119.914 0.068 0.000 4.190 51 V HA -0.147 3.973 4.120 -0.000 0.000 0.437 51 V C 0.797 176.913 176.094 0.036 0.000 0.680 51 V CA 0.616 62.952 62.300 0.059 0.000 1.799 51 V CB -1.739 30.132 31.823 0.081 0.000 2.188 51 V HN 0.180 nan 8.190 nan 0.000 0.488 52 V N 3.032 122.958 119.914 0.019 0.000 3.506 52 V HA 0.312 4.432 4.120 -0.000 0.000 0.263 52 V C 0.893 176.990 176.094 0.005 0.000 1.203 52 V CA 1.827 64.133 62.300 0.011 0.000 1.133 52 V CB 0.419 32.244 31.823 0.004 0.000 0.802 52 V HN 0.748 nan 8.190 nan 0.000 0.459 53 K N 0.470 120.872 120.400 0.004 0.000 2.553 53 K HA 0.466 4.786 4.320 -0.000 0.000 0.250 53 K C -1.796 174.807 176.600 0.005 0.000 0.953 53 K CA -0.325 55.962 56.287 -0.001 0.000 0.800 53 K CB 2.326 34.817 32.500 -0.014 0.000 1.243 53 K HN -0.001 nan 8.250 nan 0.000 0.435 54 V N 3.111 123.030 119.914 0.008 0.000 2.540 54 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 54 V C -0.228 175.868 176.094 0.003 0.000 1.035 54 V CA -0.966 61.343 62.300 0.015 0.000 0.873 54 V CB 1.710 33.546 31.823 0.021 0.000 0.992 54 V HN 0.699 nan 8.190 nan 0.000 0.428 55 N N 1.806 120.505 118.700 -0.003 0.000 2.269 55 N HA 0.790 5.530 4.740 -0.000 0.000 0.304 55 N C -0.650 174.848 175.510 -0.019 0.000 1.072 55 N CA -0.579 52.462 53.050 -0.015 0.000 0.802 55 N CB 2.644 41.113 38.487 -0.031 0.000 1.348 55 N HN 0.866 nan 8.380 nan 0.000 0.484 56 T N -0.766 113.777 114.554 -0.019 0.000 2.907 56 T HA 0.811 5.161 4.350 -0.000 0.000 0.290 56 T C -0.668 174.019 174.700 -0.023 0.000 1.066 56 T CA -0.863 61.217 62.100 -0.032 0.000 1.012 56 T CB 1.458 70.304 68.868 -0.036 0.000 1.184 56 T HN 0.491 nan 8.240 nan 0.000 0.522 57 L N -1.752 119.445 121.223 -0.044 0.000 2.731 57 L HA 0.537 4.877 4.340 -0.000 0.000 0.256 57 L C -1.688 175.169 176.870 -0.020 0.000 0.947 57 L CA -1.213 53.634 54.840 0.012 0.000 0.914 57 L CB 1.651 43.711 42.059 0.002 0.000 1.470 57 L HN 0.774 nan 8.230 nan 0.000 0.421 58 H N 1.173 120.267 119.070 0.041 0.000 2.472 58 H HA 0.649 5.205 4.556 -0.000 0.000 0.335 58 H C -0.928 174.451 175.328 0.085 0.000 1.136 58 H CA -0.572 55.517 56.048 0.067 0.000 1.264 58 H CB 3.008 32.796 29.762 0.044 0.000 1.486 58 H HN 0.443 nan 8.280 nan 0.000 0.517 59 V N 3.980 124.036 119.914 0.236 0.000 2.376 59 V HA 0.139 4.259 4.120 -0.000 0.000 0.287 59 V C 1.169 177.357 176.094 0.158 0.000 1.015 59 V CA -0.643 61.779 62.300 0.203 0.000 0.834 59 V CB 1.224 33.229 31.823 0.303 0.000 1.001 59 V HN 0.761 nan 8.190 nan 0.000 0.428 60 R N 3.255 123.824 120.500 0.114 0.000 2.455 60 R HA -0.013 4.327 4.340 -0.000 0.000 0.211 60 R C 1.261 177.596 176.300 0.059 0.000 1.143 60 R CA 0.544 56.690 56.100 0.076 0.000 1.110 60 R CB -0.445 29.888 30.300 0.054 0.000 0.819 60 R HN 0.974 nan 8.270 nan 0.000 0.485 61 G N 2.875 111.713 108.800 0.063 0.000 2.656 61 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.318 61 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.318 61 G C -0.286 174.629 174.900 0.026 0.000 0.077 61 G CA 0.049 45.168 45.100 0.032 0.000 1.197 61 G HN 0.339 nan 8.290 nan 0.000 0.570 62 K N 1.111 121.527 120.400 0.025 0.000 2.457 62 K HA 0.125 4.445 4.320 -0.000 0.000 0.269 62 K C 0.281 176.892 176.600 0.018 0.000 0.969 62 K CA 0.580 56.881 56.287 0.022 0.000 0.921 62 K CB 0.183 32.697 32.500 0.023 0.000 0.940 62 K HN 0.566 nan 8.250 nan 0.000 0.517 63 K N 2.173 122.584 120.400 0.018 0.000 2.483 63 K HA 0.363 4.683 4.320 -0.000 0.000 0.256 63 K C -0.893 175.719 176.600 0.020 0.000 0.961 63 K CA -0.566 55.732 56.287 0.019 0.000 0.873 63 K CB 1.353 33.864 32.500 0.018 0.000 1.107 63 K HN 0.329 nan 8.250 nan 0.000 0.432 64 K N 1.906 122.320 120.400 0.023 0.000 2.378 64 K HA 0.629 4.949 4.320 -0.000 0.000 0.244 64 K C -0.706 175.914 176.600 0.034 0.000 1.039 64 K CA -1.316 54.985 56.287 0.024 0.000 0.863 64 K CB 2.323 34.835 32.500 0.020 0.000 1.326 64 K HN 0.753 nan 8.250 nan 0.000 0.460 65 R N -0.033 120.488 120.500 0.035 0.000 2.771 65 R HA 0.500 4.840 4.340 -0.000 0.000 0.274 65 R C -1.213 175.114 176.300 0.045 0.000 0.987 65 R CA -0.946 55.184 56.100 0.050 0.000 0.908 65 R CB 1.002 31.331 30.300 0.048 0.000 1.213 65 R HN 0.527 nan 8.270 nan 0.000 0.468 66 L N 2.413 123.671 121.223 0.057 0.000 2.603 66 L HA 0.464 4.804 4.340 -0.000 0.000 0.242 66 L C -0.247 176.654 176.870 0.053 0.000 1.169 66 L CA 0.235 55.101 54.840 0.043 0.000 1.029 66 L CB 0.406 42.484 42.059 0.033 0.000 1.361 66 L HN 1.077 nan 8.230 nan 0.000 0.439 67 G N 1.945 110.772 108.800 0.046 0.000 2.825 67 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.686 67 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.686 67 G C 0.477 175.417 174.900 0.066 0.000 1.362 67 G CA 0.358 45.484 45.100 0.044 0.000 0.975 67 G HN 0.966 nan 8.290 nan 0.000 0.594 68 R N 0.071 120.599 120.500 0.047 0.000 2.355 68 R HA -0.339 4.001 4.340 -0.000 0.000 0.086 68 R C 0.873 177.200 176.300 0.046 0.000 0.762 68 R CA 2.785 58.910 56.100 0.041 0.000 0.375 68 R CB -1.120 29.212 30.300 0.054 0.000 0.585 68 R HN 1.162 nan 8.270 nan 0.000 0.254 69 Y N 1.385 121.686 120.300 0.001 0.000 2.477 69 Y HA 0.223 4.773 4.550 -0.000 0.000 0.349 69 Y C 0.529 176.429 175.900 0.000 0.000 0.977 69 Y CA -0.750 57.351 58.100 0.000 0.000 1.214 69 Y CB 0.679 39.139 38.460 0.000 0.000 1.124 69 Y HN 0.102 nan 8.280 nan 0.000 0.521 70 L N 3.325 124.582 121.223 0.056 0.000 2.491 70 L HA 0.500 4.840 4.340 -0.000 0.000 0.158 70 L C 1.141 178.095 176.870 0.140 0.000 1.029 70 L CA 0.837 55.715 54.840 0.063 0.000 1.656 70 L CB -0.918 41.131 42.059 -0.018 0.000 2.075 70 L HN 0.794 nan 8.230 nan 0.000 0.484 71 G N -1.298 107.553 108.800 0.086 0.000 2.423 71 G HA2 0.244 4.204 3.960 -0.000 0.000 0.684 71 G HA3 0.244 4.204 3.960 -0.000 0.000 0.684 71 G C -1.338 173.594 174.900 0.053 0.000 1.309 71 G CA -0.240 44.916 45.100 0.092 0.000 0.950 71 G HN 0.779 nan 8.290 nan 0.000 0.587 72 K N -0.960 119.465 120.400 0.043 0.000 2.509 72 K HA 0.807 5.127 4.320 -0.000 0.000 0.266 72 K C -0.106 176.504 176.600 0.017 0.000 0.987 72 K CA -1.180 55.123 56.287 0.027 0.000 0.868 72 K CB 1.811 34.325 32.500 0.023 0.000 1.421 72 K HN 0.677 nan 8.250 nan 0.000 0.444 73 R N 0.928 121.433 120.500 0.008 0.000 2.560 73 R HA 0.339 4.679 4.340 -0.000 0.000 0.270 73 R C -2.119 174.175 176.300 -0.008 0.000 1.074 73 R CA -1.800 54.296 56.100 -0.007 0.000 1.140 73 R CB 0.543 30.833 30.300 -0.017 0.000 1.073 73 R HN 0.563 nan 8.270 nan 0.000 0.527 74 P HA 0.015 nan 4.420 nan 0.000 0.275 74 P C -1.219 176.068 177.300 -0.022 0.000 1.228 74 P CA -0.178 62.912 63.100 -0.017 0.000 0.786 74 P CB 0.688 32.371 31.700 -0.028 0.000 0.927 75 D N 3.086 123.491 120.400 0.008 0.000 2.294 75 D HA 0.419 5.059 4.640 -0.000 0.000 0.250 75 D C 0.371 176.693 176.300 0.036 0.000 1.058 75 D CA -0.356 53.664 54.000 0.033 0.000 0.950 75 D CB 1.336 42.177 40.800 0.067 0.000 1.158 75 D HN 0.284 nan 8.370 nan 0.000 0.453 76 R N -0.149 120.394 120.500 0.072 0.000 3.315 76 R HA 0.618 4.957 4.340 -0.000 0.000 0.239 76 R C -0.678 175.751 176.300 0.216 0.000 1.532 76 R CA -0.981 55.182 56.100 0.106 0.000 1.033 76 R CB 0.774 31.045 30.300 -0.047 0.000 1.586 76 R HN 0.573 nan 8.270 nan 0.000 0.512 77 K N 0.069 120.652 120.400 0.304 0.000 2.561 77 K HA 0.443 4.763 4.320 -0.000 0.000 0.254 77 K C -1.336 175.385 176.600 0.201 0.000 0.942 77 K CA -0.909 55.462 56.287 0.140 0.000 0.818 77 K CB 2.028 34.387 32.500 -0.235 0.000 1.306 77 K HN 0.331 nan 8.250 nan 0.000 0.435 78 K N 1.218 121.612 120.400 -0.010 0.000 2.148 78 K HA 0.786 5.105 4.320 -0.000 0.000 0.239 78 K C -0.766 175.778 176.600 -0.094 0.000 1.018 78 K CA -1.047 55.117 56.287 -0.204 0.000 0.923 78 K CB 1.761 34.016 32.500 -0.408 0.000 1.117 78 K HN 0.721 nan 8.250 nan 0.000 0.477 79 A N 1.277 124.060 122.820 -0.062 0.000 2.517 79 A HA 0.515 4.835 4.320 -0.000 0.000 0.297 79 A C -1.204 176.401 177.584 0.035 0.000 1.050 79 A CA -0.846 51.198 52.037 0.012 0.000 0.694 79 A CB 0.576 19.620 19.000 0.073 0.000 1.277 79 A HN 0.778 nan 8.150 nan 0.000 0.400 80 I N 0.676 121.245 120.570 -0.002 0.000 2.411 80 I HA 0.715 4.885 4.170 -0.000 0.000 0.284 80 I C -0.464 175.662 176.117 0.015 0.000 1.012 80 I CA -0.955 60.329 61.300 -0.026 0.000 1.119 80 I CB 1.668 39.606 38.000 -0.105 0.000 1.261 80 I HN 0.432 nan 8.210 nan 0.000 0.448 81 V N 2.841 122.805 119.914 0.083 0.000 2.406 81 V HA 0.449 4.569 4.120 -0.000 0.000 0.272 81 V C 0.133 176.219 176.094 -0.012 0.000 1.043 81 V CA -0.409 61.942 62.300 0.086 0.000 0.915 81 V CB 1.109 33.064 31.823 0.221 0.000 0.988 81 V HN 0.879 nan 8.190 nan 0.000 0.466 82 Q N 4.234 124.017 119.800 -0.029 0.000 2.490 82 Q HA 0.375 4.715 4.340 -0.000 0.000 0.226 82 Q C -0.541 175.430 176.000 -0.048 0.000 1.132 82 Q CA -0.071 55.689 55.803 -0.072 0.000 0.928 82 Q CB 0.810 29.516 28.738 -0.054 0.000 1.299 82 Q HN 0.937 nan 8.270 nan 0.000 0.528 83 V N 3.486 123.353 119.914 -0.079 0.000 2.637 83 V HA 0.533 4.653 4.120 -0.000 0.000 0.296 83 V C 0.109 176.191 176.094 -0.020 0.000 1.046 83 V CA 0.139 62.429 62.300 -0.016 0.000 1.066 83 V CB 0.311 32.148 31.823 0.022 0.000 0.968 83 V HN 0.953 nan 8.190 nan 0.000 0.483 84 A N 8.042 130.870 122.820 0.014 0.000 2.642 84 A HA 0.154 4.474 4.320 -0.000 0.000 0.228 84 A C -2.153 175.433 177.584 0.003 0.000 1.045 84 A CA -0.191 51.852 52.037 0.011 0.000 0.760 84 A CB -0.888 18.129 19.000 0.027 0.000 0.958 84 A HN 0.873 nan 8.150 nan 0.000 0.505 85 P HA 0.309 nan 4.420 nan 0.000 0.264 85 P C 1.165 178.470 177.300 0.009 0.000 1.193 85 P CA 1.594 64.692 63.100 -0.003 0.000 0.763 85 P CB 0.682 32.380 31.700 -0.003 0.000 0.810 86 G N 2.183 110.989 108.800 0.011 0.000 2.956 86 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.210 86 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.210 86 G C 0.215 175.140 174.900 0.041 0.000 1.316 86 G CA -0.351 44.762 45.100 0.023 0.000 0.819 86 G HN 0.566 nan 8.290 nan 0.000 0.544 87 Q N 1.344 121.174 119.800 0.050 0.000 2.726 87 Q HA 0.436 4.776 4.340 -0.000 0.000 0.242 87 Q C 0.393 176.465 176.000 0.120 0.000 1.130 87 Q CA 1.195 57.048 55.803 0.083 0.000 1.031 87 Q CB 0.207 29.000 28.738 0.092 0.000 1.326 87 Q HN 0.878 nan 8.270 nan 0.000 0.572 88 K N -1.552 118.961 120.400 0.189 0.000 2.774 88 K HA 0.316 4.636 4.320 -0.000 0.000 0.283 88 K C -1.695 175.048 176.600 0.238 0.000 1.050 88 K CA -0.653 55.835 56.287 0.335 0.000 0.872 88 K CB 0.384 33.038 32.500 0.257 0.000 1.434 88 K HN 0.471 nan 8.250 nan 0.000 0.372 89 I N 3.253 123.879 120.570 0.093 0.000 2.307 89 I HA 0.107 4.277 4.170 -0.000 0.000 0.287 89 I C 0.996 176.938 176.117 -0.292 0.000 1.054 89 I CA -0.715 60.451 61.300 -0.223 0.000 1.218 89 I CB 1.244 38.882 38.000 -0.604 0.000 1.398 89 I HN 0.659 nan 8.210 nan 0.000 0.475 90 E N 4.401 124.540 120.200 -0.103 0.000 2.077 90 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 90 E C 2.240 178.757 176.600 -0.139 0.000 0.989 90 E CA 1.304 57.640 56.400 -0.107 0.000 0.800 90 E CB -0.114 29.565 29.700 -0.035 0.000 0.746 90 E HN 0.814 nan 8.360 nan 0.000 0.452 91 A N 1.805 124.586 122.820 -0.065 0.000 1.909 91 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 91 A C 2.409 179.917 177.584 -0.126 0.000 1.223 91 A CA 1.919 53.946 52.037 -0.017 0.000 0.658 91 A CB -0.996 18.106 19.000 0.170 0.000 0.831 91 A HN 0.224 nan 8.150 nan 0.000 0.462 92 L N -0.666 120.377 121.223 -0.301 0.000 2.005 92 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 92 L C 0.761 177.310 176.870 -0.534 0.000 1.072 92 L CA 0.521 55.100 54.840 -0.435 0.000 0.744 92 L CB -0.619 41.007 42.059 -0.721 0.000 0.895 92 L HN 0.452 nan 8.230 nan 0.000 0.433 93 E N 0.751 120.597 120.200 -0.590 0.000 2.493 93 E HA 0.304 4.654 4.350 -0.000 0.000 0.255 93 E C 0.192 176.627 176.600 -0.276 0.000 0.999 93 E CA 0.463 56.574 56.400 -0.482 0.000 0.934 93 E CB 0.289 29.795 29.700 -0.322 0.000 0.940 93 E HN 0.371 nan 8.360 nan 0.000 0.473 94 G N 0.000 108.650 108.800 -0.249 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.004 45.100 -0.161 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925