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 3neu_1_A DATA FIRST_RESID 2 DATA SEQUENCE NPTFHADKPI YSQISDWXKK QXITGEWKGE DKLPSVREXG VKLAVNPNTV DATA SEQUENCE SRAYQELERA GYIYAKRGXG SFVTSDKALF DQLKKELADA ITERFLEEAK DATA SEQUENCE SIGLDDQTAI ELLIKRSRN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.236 175.510 -0.457 0.000 1.280 2 N CA 0.000 52.875 53.050 -0.291 0.000 0.885 2 N CB 0.000 38.334 38.487 -0.255 0.000 1.341 3 P HA 0.321 nan 4.420 nan 0.000 0.276 3 P C -0.633 176.126 177.300 -0.901 0.000 1.244 3 P CA -0.187 62.407 63.100 -0.844 0.000 0.801 3 P CB 0.795 31.799 31.700 -1.159 0.000 1.006 4 T N 0.612 114.772 114.554 -0.658 0.000 2.824 4 T HA 0.560 4.627 4.350 -0.471 0.000 0.280 4 T C -0.841 173.523 174.700 -0.560 0.000 0.995 4 T CA -0.529 61.228 62.100 -0.572 0.000 1.009 4 T CB -0.168 68.553 68.868 -0.246 0.000 0.955 4 T HN 0.136 nan 8.240 nan 0.000 0.452 5 F N 4.020 123.910 119.950 -0.100 0.000 2.425 5 F HA 0.530 4.764 4.527 -0.488 0.000 0.331 5 F C 0.813 176.567 175.800 -0.075 0.000 1.085 5 F CA -0.778 57.135 58.000 -0.145 0.000 1.028 5 F CB 1.090 39.992 39.000 -0.162 0.000 1.177 5 F HN 0.757 nan 8.300 nan 0.000 0.487 6 H N -0.651 118.513 119.070 0.156 0.000 2.754 6 H HA 0.786 5.345 4.556 0.006 0.000 0.352 6 H C -0.154 175.206 175.328 0.053 0.000 1.213 6 H CA -1.072 55.020 56.048 0.073 0.000 1.244 6 H CB 1.043 30.827 29.762 0.038 0.000 1.843 6 H HN 0.563 nan 8.280 nan 0.000 0.587 7 A N -0.165 122.786 122.820 0.218 0.000 2.308 7 A HA 0.015 4.052 4.320 -0.471 0.000 0.217 7 A C 1.267 178.929 177.584 0.130 0.000 1.216 7 A CA 0.745 52.848 52.037 0.110 0.000 0.864 7 A CB -0.569 18.474 19.000 0.072 0.000 0.902 7 A HN 0.787 nan 8.150 nan 0.000 0.499 8 D N -0.312 120.257 120.400 0.282 0.000 2.249 8 D HA 0.057 4.415 4.640 -0.471 0.000 0.205 8 D C 0.759 177.139 176.300 0.134 0.000 0.962 8 D CA 0.965 55.071 54.000 0.176 0.000 0.860 8 D CB 0.133 41.001 40.800 0.114 0.000 0.955 8 D HN 0.318 nan 8.370 nan 0.000 0.505 9 K N -0.368 120.115 120.400 0.139 0.000 2.328 9 K HA 0.444 4.482 4.320 -0.471 0.000 0.246 9 K C -2.673 173.834 176.600 -0.155 0.000 0.955 9 K CA -2.447 53.841 56.287 0.002 0.000 0.817 9 K CB 1.954 34.492 32.500 0.064 0.000 1.208 9 K HN -0.218 nan 8.250 nan 0.000 0.432 10 P HA -0.017 nan 4.420 nan 0.000 0.265 10 P C 0.696 177.703 177.300 -0.490 0.000 1.193 10 P CA -0.035 62.799 63.100 -0.442 0.000 0.765 10 P CB 0.395 31.577 31.700 -0.864 0.000 0.823 11 I N 2.289 122.636 120.570 -0.372 0.000 2.208 11 I HA -0.275 3.612 4.170 -0.471 0.000 0.245 11 I C 2.128 178.064 176.117 -0.301 0.000 1.097 11 I CA 2.064 63.135 61.300 -0.381 0.000 1.363 11 I CB -1.098 36.657 38.000 -0.410 0.000 1.051 11 I HN 0.499 nan 8.210 nan 0.000 0.413 12 Y N 0.491 120.724 120.300 -0.113 0.000 2.224 12 Y HA -0.124 4.154 4.550 -0.453 0.000 0.289 12 Y C 2.674 178.591 175.900 0.028 0.000 1.146 12 Y CA 1.219 59.298 58.100 -0.035 0.000 1.182 12 Y CB -1.463 36.994 38.460 -0.005 0.000 0.983 12 Y HN -0.081 nan 8.280 nan 0.000 0.524 13 S N 0.121 115.643 115.700 -0.297 0.000 2.406 13 S HA -0.164 4.023 4.470 -0.471 0.000 0.228 13 S C 1.853 176.460 174.600 0.012 0.000 1.020 13 S CA 1.146 59.299 58.200 -0.077 0.000 0.965 13 S CB -0.267 62.822 63.200 -0.184 0.000 0.798 13 S HN 0.606 nan 8.310 nan 0.000 0.488 14 Q N 0.451 120.233 119.800 -0.030 0.000 2.124 14 Q HA -0.027 4.031 4.340 -0.471 0.000 0.202 14 Q C 2.013 178.176 176.000 0.272 0.000 0.977 14 Q CA 1.148 57.012 55.803 0.103 0.000 0.850 14 Q CB -0.285 28.511 28.738 0.097 0.000 0.901 14 Q HN 0.530 nan 8.270 nan 0.000 0.429 15 I N 0.022 120.747 120.570 0.258 0.000 2.202 15 I HA -0.264 3.623 4.170 -0.471 0.000 0.242 15 I C 2.617 178.985 176.117 0.418 0.000 1.091 15 I CA 0.903 62.458 61.300 0.424 0.000 1.368 15 I CB -0.374 37.816 38.000 0.318 0.000 1.058 15 I HN 0.165 nan 8.210 nan 0.000 0.410 16 S N 0.742 116.611 115.700 0.282 0.000 2.374 16 S HA -0.249 3.939 4.470 -0.471 0.000 0.227 16 S C 1.723 176.402 174.600 0.132 0.000 1.037 16 S CA 2.033 60.356 58.200 0.205 0.000 1.024 16 S CB -0.328 62.982 63.200 0.184 0.000 0.861 16 S HN 0.366 nan 8.310 nan 0.000 0.456 17 D N 0.092 120.577 120.400 0.143 0.000 2.097 17 D HA -0.035 4.322 4.640 -0.471 0.000 0.195 17 D C 0.711 177.066 176.300 0.091 0.000 0.989 17 D CA 0.794 54.848 54.000 0.091 0.000 0.827 17 D CB -0.480 40.385 40.800 0.109 0.000 0.966 17 D HN 0.620 nan 8.370 nan 0.000 0.456 21 K N 1.319 121.519 120.400 -0.333 0.000 2.097 21 K HA -0.027 4.010 4.320 -0.471 0.000 0.206 21 K C 0.863 177.173 176.600 -0.485 0.000 1.049 21 K CA 1.113 57.209 56.287 -0.319 0.000 0.933 21 K CB 0.068 32.428 32.500 -0.233 0.000 0.717 21 K HN 0.077 nan 8.250 nan 0.000 0.442 25 T N -1.119 113.317 114.554 -0.197 0.000 3.100 25 T HA 0.296 4.364 4.350 -0.471 0.000 0.253 25 T C 1.548 176.160 174.700 -0.147 0.000 1.118 25 T CA 0.871 62.878 62.100 -0.155 0.000 1.058 25 T CB 0.563 69.331 68.868 -0.166 0.000 0.953 25 T HN 0.661 nan 8.240 nan 0.000 0.515 26 G N 1.456 110.146 108.800 -0.184 0.000 2.143 26 G HA2 -0.272 3.405 3.960 -0.471 0.000 0.249 26 G HA3 -0.272 3.405 3.960 -0.471 0.000 0.249 26 G C 0.776 175.622 174.900 -0.090 0.000 0.981 26 G CA 0.330 45.350 45.100 -0.133 0.000 0.665 26 G HN 0.465 nan 8.290 nan 0.000 0.528 27 E N -1.089 119.023 120.200 -0.148 0.000 2.077 27 E HA -0.071 3.996 4.350 -0.471 0.000 0.193 27 E C 0.603 177.300 176.600 0.162 0.000 0.989 27 E CA 1.126 57.481 56.400 -0.075 0.000 0.800 27 E CB 0.027 29.577 29.700 -0.251 0.000 0.746 27 E HN 0.666 nan 8.360 nan 0.000 0.452 28 W N 1.723 122.930 121.300 -0.156 0.000 2.417 28 W HA 0.350 4.729 4.660 -0.468 0.000 0.315 28 W C 0.538 176.960 176.519 -0.162 0.000 1.045 28 W CA -1.197 56.060 57.345 -0.146 0.000 1.221 28 W CB 0.633 29.987 29.460 -0.176 0.000 1.309 28 W HN -0.327 nan 8.180 nan 0.000 0.453 29 K N 1.134 121.593 120.400 0.099 0.000 2.168 29 K HA 0.608 4.646 4.320 -0.471 0.000 0.239 29 K C 0.584 177.203 176.600 0.031 0.000 0.999 29 K CA -0.946 55.348 56.287 0.012 0.000 0.900 29 K CB 0.904 33.414 32.500 0.016 0.000 1.111 29 K HN 0.535 nan 8.250 nan 0.000 0.452 30 G N 1.139 109.952 108.800 0.021 0.000 2.321 30 G HA2 0.003 3.680 3.960 -0.471 0.000 0.237 30 G HA3 0.003 3.680 3.960 -0.471 0.000 0.237 30 G C 0.060 175.035 174.900 0.124 0.000 1.282 30 G CA 0.128 45.284 45.100 0.094 0.000 0.886 30 G HN 0.635 nan 8.290 nan 0.000 0.528 31 E N 0.153 120.473 120.200 0.200 0.000 4.028 31 E HA -0.157 3.911 4.350 -0.471 0.000 0.343 31 E C 0.096 176.832 176.600 0.228 0.000 0.700 31 E CA 1.284 57.814 56.400 0.217 0.000 1.288 31 E CB -1.498 28.282 29.700 0.132 0.000 1.677 31 E HN 0.678 nan 8.360 nan 0.000 0.424 32 D N 1.512 121.991 120.400 0.132 0.000 2.488 32 D HA 0.089 4.446 4.640 -0.471 0.000 0.238 32 D C 0.587 176.878 176.300 -0.014 0.000 1.138 32 D CA 0.490 54.515 54.000 0.041 0.000 0.873 32 D CB 0.454 41.231 40.800 -0.038 0.000 1.183 32 D HN 0.040 nan 8.370 nan 0.000 0.458 33 K N 2.794 123.132 120.400 -0.103 0.000 2.258 33 K HA 0.274 4.312 4.320 -0.471 0.000 0.284 33 K C -0.283 176.057 176.600 -0.432 0.000 1.051 33 K CA -0.516 55.529 56.287 -0.403 0.000 0.923 33 K CB 0.456 32.762 32.500 -0.324 0.000 1.046 33 K HN 0.355 nan 8.250 nan 0.000 0.474 34 L N 5.537 126.456 121.223 -0.506 0.000 2.439 34 L HA 0.389 4.446 4.340 -0.471 0.000 0.259 34 L C -1.838 174.878 176.870 -0.256 0.000 1.129 34 L CA -2.338 52.249 54.840 -0.421 0.000 0.803 34 L CB 0.594 42.419 42.059 -0.391 0.000 1.161 34 L HN 0.602 nan 8.230 nan 0.000 0.462 35 P HA 0.055 nan 4.420 nan 0.000 0.270 35 P C -0.634 176.680 177.300 0.023 0.000 1.223 35 P CA -0.444 62.625 63.100 -0.051 0.000 0.785 35 P CB 0.531 32.236 31.700 0.007 0.000 0.923 36 S N 0.221 115.898 115.700 -0.039 0.000 2.589 36 S HA 0.033 4.221 4.470 -0.471 0.000 0.265 36 S C 1.351 175.855 174.600 -0.160 0.000 1.342 36 S CA -0.551 57.608 58.200 -0.069 0.000 1.005 36 S CB 0.016 63.172 63.200 -0.074 0.000 0.909 36 S HN 0.180 nan 8.310 nan 0.000 0.555 37 V N 2.138 121.865 119.914 -0.312 0.000 2.392 37 V HA -0.175 3.663 4.120 -0.471 0.000 0.249 37 V C 2.909 178.872 176.094 -0.219 0.000 1.059 37 V CA 2.116 64.144 62.300 -0.454 0.000 1.051 37 V CB -0.954 30.599 31.823 -0.449 0.000 0.658 37 V HN 0.812 nan 8.190 nan 0.000 0.455 38 R N -0.433 119.984 120.500 -0.139 0.000 2.075 38 R HA -0.056 4.002 4.340 -0.471 0.000 0.232 38 R C 1.212 177.479 176.300 -0.056 0.000 1.126 38 R CA 0.655 56.705 56.100 -0.084 0.000 0.963 38 R CB -0.124 30.137 30.300 -0.064 0.000 0.858 38 R HN 0.615 nan 8.270 nan 0.000 0.435 42 V N 1.848 121.765 119.914 0.005 0.000 2.358 42 V HA -0.077 3.761 4.120 -0.471 0.000 0.246 42 V C 2.643 178.751 176.094 0.023 0.000 1.047 42 V CA 2.683 64.988 62.300 0.009 0.000 1.035 42 V CB -0.205 31.620 31.823 0.002 0.000 0.658 42 V HN 0.369 nan 8.190 nan 0.000 0.452 43 K N 0.454 120.877 120.400 0.039 0.000 2.063 43 K HA -0.118 3.920 4.320 -0.471 0.000 0.208 43 K C 1.739 178.365 176.600 0.044 0.000 1.048 43 K CA 1.802 58.121 56.287 0.053 0.000 0.928 43 K CB -0.347 32.209 32.500 0.092 0.000 0.713 43 K HN 0.448 nan 8.250 nan 0.000 0.442 44 L N -0.379 120.878 121.223 0.057 0.000 2.567 44 L HA 0.281 4.339 4.340 -0.471 0.000 0.225 44 L C 0.519 177.443 176.870 0.090 0.000 1.119 44 L CA 0.229 55.110 54.840 0.069 0.000 0.871 44 L CB -0.205 41.934 42.059 0.134 0.000 1.036 44 L HN 0.310 nan 8.230 nan 0.000 0.459 45 A N 0.339 123.188 122.820 0.050 0.000 2.739 45 A HA -0.138 3.899 4.320 -0.471 0.000 0.296 45 A C -0.054 177.549 177.584 0.032 0.000 1.488 45 A CA 0.507 52.566 52.037 0.036 0.000 0.746 45 A CB -2.159 16.862 19.000 0.036 0.000 1.047 45 A HN 0.132 nan 8.150 nan 0.000 0.477 46 V N 0.415 120.334 119.914 0.008 0.000 2.823 46 V HA 0.478 4.315 4.120 -0.471 0.000 0.312 46 V C 0.589 176.655 176.094 -0.046 0.000 1.072 46 V CA -0.541 61.730 62.300 -0.048 0.000 0.937 46 V CB 1.942 33.696 31.823 -0.115 0.000 1.013 46 V HN 0.757 nan 8.190 nan 0.000 0.430 47 N N 5.855 124.521 118.700 -0.057 0.000 2.359 47 N HA 0.043 4.500 4.740 -0.471 0.000 0.261 47 N C -1.315 174.163 175.510 -0.054 0.000 1.267 47 N CA -1.060 51.961 53.050 -0.048 0.000 0.864 47 N CB 1.179 39.639 38.487 -0.045 0.000 1.063 47 N HN 0.338 nan 8.380 nan 0.000 0.474 48 P HA -0.089 nan 4.420 nan 0.000 0.221 48 P C 0.433 177.684 177.300 -0.082 0.000 1.150 48 P CA 0.913 63.966 63.100 -0.077 0.000 0.800 48 P CB 0.328 31.983 31.700 -0.076 0.000 0.787 49 N N -0.364 118.299 118.700 -0.062 0.000 2.166 49 N HA -0.087 4.371 4.740 -0.471 0.000 0.186 49 N C 1.728 177.206 175.510 -0.053 0.000 1.019 49 N CA 1.503 54.518 53.050 -0.058 0.000 0.856 49 N CB -1.187 37.273 38.487 -0.045 0.000 0.993 49 N HN 0.158 nan 8.380 nan 0.000 0.426 50 T N 0.607 115.139 114.554 -0.036 0.000 2.777 50 T HA -0.008 4.059 4.350 -0.471 0.000 0.266 50 T C 2.148 176.861 174.700 0.022 0.000 1.040 50 T CA 0.648 62.751 62.100 0.005 0.000 1.141 50 T CB -0.203 68.656 68.868 -0.016 0.000 0.868 50 T HN -0.030 nan 8.240 nan 0.000 0.444 51 V N 1.426 121.327 119.914 -0.023 0.000 2.343 51 V HA -0.164 3.673 4.120 -0.471 0.000 0.247 51 V C 2.717 178.780 176.094 -0.051 0.000 1.051 51 V CA 1.904 64.196 62.300 -0.014 0.000 1.036 51 V CB -0.873 30.888 31.823 -0.103 0.000 0.654 51 V HN 0.503 nan 8.190 nan 0.000 0.451 52 S N -0.328 115.301 115.700 -0.118 0.000 2.383 52 S HA -0.285 3.903 4.470 -0.471 0.000 0.229 52 S C 2.219 176.820 174.600 0.002 0.000 1.030 52 S CA 2.047 60.188 58.200 -0.099 0.000 1.002 52 S CB -0.342 62.800 63.200 -0.097 0.000 0.829 52 S HN 0.554 nan 8.310 nan 0.000 0.467 53 R N 0.201 120.681 120.500 -0.034 0.000 2.092 53 R HA 0.016 4.074 4.340 -0.471 0.000 0.231 53 R C 2.384 178.707 176.300 0.038 0.000 1.119 53 R CA 1.259 57.295 56.100 -0.105 0.000 0.970 53 R CB -0.546 29.530 30.300 -0.374 0.000 0.864 53 R HN 0.485 nan 8.270 nan 0.000 0.440 54 A N -0.315 122.617 122.820 0.186 0.000 1.898 54 A HA -0.152 3.885 4.320 -0.471 0.000 0.216 54 A C 1.915 179.696 177.584 0.329 0.000 1.181 54 A CA 1.057 53.272 52.037 0.297 0.000 0.620 54 A CB -0.778 18.432 19.000 0.351 0.000 0.819 54 A HN 0.488 nan 8.150 nan 0.000 0.442 55 Y N -0.042 120.320 120.300 0.102 0.000 2.181 55 Y HA -0.273 3.993 4.550 -0.473 0.000 0.288 55 Y C 2.891 178.839 175.900 0.081 0.000 1.146 55 Y CA 1.501 59.658 58.100 0.094 0.000 1.164 55 Y CB -0.160 38.336 38.460 0.060 0.000 0.982 55 Y HN 0.411 nan 8.280 nan 0.000 0.515 56 Q N 0.022 119.951 119.800 0.214 0.000 2.084 56 Q HA -0.263 3.795 4.340 -0.471 0.000 0.202 56 Q C 2.137 178.204 176.000 0.110 0.000 0.978 56 Q CA 1.794 57.670 55.803 0.122 0.000 0.844 56 Q CB -0.175 28.597 28.738 0.055 0.000 0.898 56 Q HN 0.531 nan 8.270 nan 0.000 0.426 57 E N 0.762 121.036 120.200 0.123 0.000 2.058 57 E HA -0.208 3.859 4.350 -0.471 0.000 0.194 57 E C 1.896 178.591 176.600 0.158 0.000 0.997 57 E CA 0.915 57.395 56.400 0.133 0.000 0.801 57 E CB -0.026 29.775 29.700 0.169 0.000 0.746 57 E HN 0.325 nan 8.360 nan 0.000 0.450 58 L N 0.472 121.799 121.223 0.175 0.000 2.093 58 L HA -0.129 3.929 4.340 -0.471 0.000 0.208 58 L C 2.704 179.682 176.870 0.180 0.000 1.085 58 L CA 1.304 56.272 54.840 0.212 0.000 0.755 58 L CB -0.373 41.781 42.059 0.159 0.000 0.904 58 L HN 0.255 nan 8.230 nan 0.000 0.435 59 E N 0.552 120.831 120.200 0.132 0.000 2.072 59 E HA -0.248 3.819 4.350 -0.471 0.000 0.190 59 E C 2.352 178.999 176.600 0.078 0.000 0.982 59 E CA 0.768 57.235 56.400 0.112 0.000 0.803 59 E CB 0.103 29.872 29.700 0.115 0.000 0.755 59 E HN 0.252 nan 8.360 nan 0.000 0.453 60 R N -0.093 120.452 120.500 0.074 0.000 2.127 60 R HA -0.105 3.952 4.340 -0.471 0.000 0.238 60 R C 1.819 178.130 176.300 0.017 0.000 1.134 60 R CA 1.400 57.527 56.100 0.046 0.000 0.975 60 R CB -0.162 30.169 30.300 0.052 0.000 0.865 60 R HN 0.170 nan 8.270 nan 0.000 0.447 61 A N -0.870 121.967 122.820 0.028 0.000 2.275 61 A HA 0.261 4.299 4.320 -0.471 0.000 0.212 61 A C 1.263 178.685 177.584 -0.269 0.000 1.201 61 A CA 0.598 52.602 52.037 -0.055 0.000 0.843 61 A CB 0.097 19.151 19.000 0.089 0.000 0.873 61 A HN 0.544 nan 8.150 nan 0.000 0.492 62 G N -2.231 106.471 108.800 -0.163 0.000 2.141 62 G HA2 -0.328 3.350 3.960 -0.471 0.000 0.242 62 G HA3 -0.328 3.350 3.960 -0.471 0.000 0.242 62 G C 0.475 175.228 174.900 -0.244 0.000 0.982 62 G CA 0.612 45.591 45.100 -0.203 0.000 0.662 62 G HN 0.464 nan 8.290 nan 0.000 0.527 63 Y N 0.216 120.526 120.300 0.017 0.000 2.490 63 Y HA 0.404 4.673 4.550 -0.467 0.000 0.285 63 Y C 1.892 177.913 175.900 0.201 0.000 1.117 63 Y CA 0.961 59.094 58.100 0.055 0.000 1.262 63 Y CB 0.245 38.735 38.460 0.049 0.000 1.043 63 Y HN 0.654 nan 8.280 nan 0.000 0.553 64 I N -2.677 118.061 120.570 0.280 0.000 2.934 64 I HA 0.599 4.486 4.170 -0.471 0.000 0.306 64 I C -1.267 175.012 176.117 0.270 0.000 1.110 64 I CA -1.481 59.956 61.300 0.229 0.000 1.019 64 I CB 2.592 40.621 38.000 0.048 0.000 1.227 64 I HN -0.072 nan 8.210 nan 0.000 0.434 65 Y N 2.112 122.496 120.300 0.141 0.000 2.588 65 Y HA 0.925 5.192 4.550 -0.471 0.000 0.343 65 Y C -1.076 174.949 175.900 0.208 0.000 1.065 65 Y CA -1.140 57.041 58.100 0.135 0.000 1.038 65 Y CB 1.292 39.812 38.460 0.100 0.000 1.297 65 Y HN 0.853 nan 8.280 nan 0.000 0.467 66 A N 2.426 125.391 122.820 0.242 0.000 2.340 66 A HA 0.790 4.827 4.320 -0.471 0.000 0.331 66 A C -1.170 176.567 177.584 0.255 0.000 1.140 66 A CA -1.187 50.961 52.037 0.186 0.000 0.801 66 A CB 1.159 20.242 19.000 0.139 0.000 1.234 66 A HN 0.745 nan 8.150 nan 0.000 0.469 67 K N 0.977 121.532 120.400 0.258 0.000 2.259 67 K HA 0.466 4.503 4.320 -0.471 0.000 0.252 67 K C -0.544 176.146 176.600 0.149 0.000 0.936 67 K CA -1.012 55.392 56.287 0.195 0.000 0.810 67 K CB 1.823 34.420 32.500 0.161 0.000 1.143 67 K HN 0.607 nan 8.250 nan 0.000 0.427 68 R N 1.515 122.077 120.500 0.102 0.000 2.504 68 R HA 0.056 4.114 4.340 -0.471 0.000 0.291 68 R C 0.459 176.802 176.300 0.072 0.000 0.974 68 R CA 1.745 57.890 56.100 0.075 0.000 1.077 68 R CB -0.628 29.705 30.300 0.055 0.000 0.926 68 R HN 0.848 nan 8.270 nan 0.000 0.407 72 S N -0.725 114.760 115.700 -0.358 0.000 2.549 72 S HA 0.869 5.056 4.470 -0.471 0.000 0.297 72 S C -1.372 172.772 174.600 -0.759 0.000 1.115 72 S CA -0.268 57.727 58.200 -0.341 0.000 1.059 72 S CB 1.123 64.245 63.200 -0.131 0.000 1.046 72 S HN 0.405 nan 8.310 nan 0.000 0.506 73 F N 0.184 119.866 119.950 -0.447 0.000 2.599 73 F HA 0.432 4.677 4.527 -0.470 0.000 0.311 73 F C -0.271 175.362 175.800 -0.279 0.000 1.076 73 F CA -1.118 56.607 58.000 -0.458 0.000 0.937 73 F CB 1.178 39.724 39.000 -0.756 0.000 1.282 73 F HN 0.172 nan 8.300 nan 0.000 0.460 74 V N 1.717 121.692 119.914 0.103 0.000 2.521 74 V HA 0.100 3.938 4.120 -0.471 0.000 0.286 74 V C 0.351 176.687 176.094 0.403 0.000 1.034 74 V CA -0.228 62.208 62.300 0.227 0.000 1.045 74 V CB 0.676 32.602 31.823 0.171 0.000 0.974 74 V HN 0.779 nan 8.190 nan 0.000 0.480 75 T N 4.427 119.293 114.554 0.520 0.000 2.940 75 T HA 0.047 4.115 4.350 -0.471 0.000 0.309 75 T C 0.518 175.485 174.700 0.445 0.000 1.056 75 T CA 0.121 62.526 62.100 0.509 0.000 1.137 75 T CB 0.336 69.431 68.868 0.378 0.000 0.976 75 T HN 0.748 nan 8.240 nan 0.000 0.547 76 S N 3.410 119.280 115.700 0.283 0.000 2.404 76 S HA 0.357 4.544 4.470 -0.471 0.000 0.309 76 S C -0.281 174.430 174.600 0.185 0.000 1.076 76 S CA -0.680 57.647 58.200 0.212 0.000 1.095 76 S CB 0.211 63.483 63.200 0.119 0.000 0.972 76 S HN 0.722 nan 8.310 nan 0.000 0.484 77 D N 2.122 122.691 120.400 0.282 0.000 2.362 77 D HA 0.080 4.437 4.640 -0.471 0.000 0.232 77 D C 0.511 176.967 176.300 0.261 0.000 1.329 77 D CA -0.391 53.716 54.000 0.179 0.000 0.944 77 D CB 0.644 41.483 40.800 0.064 0.000 1.471 77 D HN 0.401 nan 8.370 nan 0.000 0.533 78 K N 1.994 122.505 120.400 0.185 0.000 2.097 78 K HA -0.104 3.933 4.320 -0.471 0.000 0.206 78 K C 1.658 178.349 176.600 0.151 0.000 1.049 78 K CA 1.694 58.090 56.287 0.181 0.000 0.933 78 K CB 0.138 32.698 32.500 0.101 0.000 0.717 78 K HN 0.281 nan 8.250 nan 0.000 0.442 79 A N 1.227 124.099 122.820 0.087 0.000 1.902 79 A HA -0.140 3.897 4.320 -0.471 0.000 0.217 79 A C 2.066 179.670 177.584 0.033 0.000 1.181 79 A CA 1.410 53.476 52.037 0.048 0.000 0.623 79 A CB -0.632 18.378 19.000 0.017 0.000 0.818 79 A HN 0.407 nan 8.150 nan 0.000 0.443 80 L N -1.531 119.688 121.223 -0.007 0.000 2.017 80 L HA -0.070 3.988 4.340 -0.471 0.000 0.208 80 L C 2.173 178.990 176.870 -0.089 0.000 1.073 80 L CA 2.015 56.780 54.840 -0.125 0.000 0.745 80 L CB -0.629 41.248 42.059 -0.305 0.000 0.894 80 L HN 0.346 nan 8.230 nan 0.000 0.432 81 F N -0.154 119.873 119.950 0.128 0.000 2.259 81 F HA -0.129 4.114 4.527 -0.473 0.000 0.298 81 F C 2.258 178.098 175.800 0.068 0.000 1.088 81 F CA 1.181 59.257 58.000 0.128 0.000 1.358 81 F CB -0.687 38.370 39.000 0.094 0.000 1.040 81 F HN 0.143 nan 8.300 nan 0.000 0.505 82 D N -0.175 120.345 120.400 0.200 0.000 2.123 82 D HA -0.213 4.144 4.640 -0.471 0.000 0.196 82 D C 2.154 178.502 176.300 0.079 0.000 0.992 82 D CA 1.214 55.282 54.000 0.113 0.000 0.833 82 D CB -0.388 40.459 40.800 0.080 0.000 0.954 82 D HN 0.230 nan 8.370 nan 0.000 0.455 83 Q N 0.142 119.981 119.800 0.064 0.000 2.172 83 Q HA -0.057 4.000 4.340 -0.471 0.000 0.200 83 Q C 1.953 177.986 176.000 0.056 0.000 0.964 83 Q CA 0.635 56.465 55.803 0.044 0.000 0.855 83 Q CB -0.382 28.370 28.738 0.023 0.000 0.918 83 Q HN 0.242 nan 8.270 nan 0.000 0.444 84 L N 0.692 121.963 121.223 0.081 0.000 2.017 84 L HA -0.118 3.939 4.340 -0.471 0.000 0.208 84 L C 2.160 179.061 176.870 0.052 0.000 1.073 84 L CA 2.091 56.977 54.840 0.077 0.000 0.745 84 L CB -0.658 41.448 42.059 0.080 0.000 0.894 84 L HN 0.220 nan 8.230 nan 0.000 0.432 85 K N -0.625 119.816 120.400 0.067 0.000 2.057 85 K HA -0.230 3.807 4.320 -0.471 0.000 0.207 85 K C 2.319 178.935 176.600 0.027 0.000 1.049 85 K CA 1.329 57.641 56.287 0.041 0.000 0.931 85 K CB -0.163 32.365 32.500 0.047 0.000 0.714 85 K HN 0.203 nan 8.250 nan 0.000 0.440 86 K N 1.331 121.750 120.400 0.032 0.000 2.057 86 K HA -0.187 3.850 4.320 -0.471 0.000 0.207 86 K C 1.613 178.225 176.600 0.020 0.000 1.049 86 K CA 1.789 58.090 56.287 0.022 0.000 0.931 86 K CB -0.009 32.505 32.500 0.023 0.000 0.714 86 K HN 0.300 nan 8.250 nan 0.000 0.440 87 E N 0.523 120.739 120.200 0.026 0.000 2.106 87 E HA -0.129 3.938 4.350 -0.471 0.000 0.192 87 E C 2.204 178.817 176.600 0.021 0.000 0.984 87 E CA 0.906 57.321 56.400 0.025 0.000 0.806 87 E CB -0.053 29.666 29.700 0.032 0.000 0.750 87 E HN 0.264 nan 8.360 nan 0.000 0.458 88 L N 0.570 121.803 121.223 0.017 0.000 2.093 88 L HA -0.129 3.928 4.340 -0.471 0.000 0.208 88 L C 2.600 179.476 176.870 0.010 0.000 1.085 88 L CA 0.842 55.689 54.840 0.011 0.000 0.755 88 L CB -0.460 41.600 42.059 0.002 0.000 0.904 88 L HN 0.137 nan 8.230 nan 0.000 0.435 89 A N -0.027 122.797 122.820 0.006 0.000 1.902 89 A HA -0.228 3.810 4.320 -0.471 0.000 0.217 89 A C 1.926 179.513 177.584 0.005 0.000 1.181 89 A CA 1.924 53.961 52.037 -0.000 0.000 0.623 89 A CB -0.503 18.494 19.000 -0.004 0.000 0.818 89 A HN 0.329 nan 8.150 nan 0.000 0.443 90 D N 0.114 120.521 120.400 0.011 0.000 2.123 90 D HA -0.080 4.277 4.640 -0.471 0.000 0.196 90 D C 2.215 178.530 176.300 0.025 0.000 0.992 90 D CA 1.547 55.557 54.000 0.017 0.000 0.833 90 D CB -0.410 40.401 40.800 0.018 0.000 0.954 90 D HN 0.429 nan 8.370 nan 0.000 0.455 91 A N 0.614 123.449 122.820 0.025 0.000 1.902 91 A HA -0.121 3.916 4.320 -0.471 0.000 0.217 91 A C 2.386 179.994 177.584 0.040 0.000 1.181 91 A CA 0.811 52.867 52.037 0.032 0.000 0.623 91 A CB -0.649 18.368 19.000 0.029 0.000 0.818 91 A HN 0.197 nan 8.150 nan 0.000 0.443 92 I N 0.343 120.934 120.570 0.034 0.000 2.226 92 I HA -0.245 3.643 4.170 -0.471 0.000 0.245 92 I C 2.881 179.039 176.117 0.069 0.000 1.100 92 I CA 1.882 63.208 61.300 0.043 0.000 1.374 92 I CB -0.583 37.427 38.000 0.016 0.000 1.057 92 I HN 0.568 nan 8.210 nan 0.000 0.413 93 T N -2.139 112.442 114.554 0.046 0.000 2.821 93 T HA -0.128 3.939 4.350 -0.471 0.000 0.267 93 T C 1.771 176.546 174.700 0.125 0.000 1.046 93 T CA 0.790 62.930 62.100 0.066 0.000 1.139 93 T CB -0.275 68.604 68.868 0.019 0.000 0.871 93 T HN 0.245 nan 8.240 nan 0.000 0.454 94 E N 1.436 121.685 120.200 0.083 0.000 2.049 94 E HA -0.139 3.929 4.350 -0.471 0.000 0.198 94 E C 2.576 179.225 176.600 0.083 0.000 1.007 94 E CA 1.228 57.671 56.400 0.072 0.000 0.809 94 E CB -0.213 29.516 29.700 0.048 0.000 0.749 94 E HN 0.570 nan 8.360 nan 0.000 0.450 95 R N -0.529 120.023 120.500 0.087 0.000 2.115 95 R HA -0.111 3.947 4.340 -0.471 0.000 0.230 95 R C 2.334 178.690 176.300 0.095 0.000 1.111 95 R CA 0.957 57.101 56.100 0.073 0.000 0.976 95 R CB -0.397 29.941 30.300 0.063 0.000 0.870 95 R HN 0.153 nan 8.270 nan 0.000 0.445 96 F N 1.558 121.507 119.950 -0.001 0.000 2.102 96 F HA -0.178 4.064 4.527 -0.475 0.000 0.298 96 F C 1.877 177.676 175.800 -0.002 0.000 1.105 96 F CA 1.497 59.496 58.000 -0.002 0.000 1.239 96 F CB -0.165 38.834 39.000 -0.002 0.000 0.991 96 F HN -0.108 nan 8.300 nan 0.000 0.474 97 L N -0.123 121.174 121.223 0.122 0.000 2.093 97 L HA -0.162 3.896 4.340 -0.471 0.000 0.208 97 L C 2.336 179.170 176.870 -0.059 0.000 1.085 97 L CA 1.409 56.256 54.840 0.011 0.000 0.755 97 L CB -0.757 41.361 42.059 0.099 0.000 0.904 97 L HN 0.201 nan 8.230 nan 0.000 0.435 98 E N 0.070 120.253 120.200 -0.028 0.000 2.077 98 E HA -0.268 3.800 4.350 -0.471 0.000 0.193 98 E C 2.036 178.591 176.600 -0.075 0.000 0.989 98 E CA 1.214 57.592 56.400 -0.037 0.000 0.800 98 E CB 0.011 29.704 29.700 -0.012 0.000 0.746 98 E HN 0.442 nan 8.360 nan 0.000 0.452 99 E N 0.420 120.556 120.200 -0.107 0.000 2.106 99 E HA -0.153 3.915 4.350 -0.471 0.000 0.192 99 E C 2.001 178.490 176.600 -0.185 0.000 0.984 99 E CA 0.814 57.136 56.400 -0.130 0.000 0.806 99 E CB -0.002 29.620 29.700 -0.130 0.000 0.750 99 E HN 0.228 nan 8.360 nan 0.000 0.458 100 A N 1.360 124.006 122.820 -0.290 0.000 1.877 100 A HA -0.250 3.787 4.320 -0.471 0.000 0.216 100 A C 2.077 179.569 177.584 -0.154 0.000 1.186 100 A CA 1.846 53.711 52.037 -0.287 0.000 0.620 100 A CB -0.500 18.264 19.000 -0.393 0.000 0.822 100 A HN 0.158 nan 8.150 nan 0.000 0.443 101 K N 0.285 120.615 120.400 -0.117 0.000 2.103 101 K HA -0.174 3.863 4.320 -0.471 0.000 0.207 101 K C 2.211 178.774 176.600 -0.061 0.000 1.048 101 K CA 1.813 58.058 56.287 -0.070 0.000 0.930 101 K CB -0.197 32.274 32.500 -0.048 0.000 0.716 101 K HN 0.632 nan 8.250 nan 0.000 0.444 102 S N 0.589 116.249 115.700 -0.067 0.000 2.447 102 S HA -0.106 4.081 4.470 -0.471 0.000 0.233 102 S C 1.662 176.230 174.600 -0.052 0.000 1.006 102 S CA 0.916 59.084 58.200 -0.053 0.000 0.957 102 S CB -0.568 62.602 63.200 -0.050 0.000 0.773 102 S HN 0.516 nan 8.310 nan 0.000 0.507 103 I N -2.904 117.627 120.570 -0.065 0.000 3.941 103 I HA 0.625 4.513 4.170 -0.471 0.000 0.335 103 I C 1.209 177.296 176.117 -0.050 0.000 1.402 103 I CA -0.052 61.215 61.300 -0.056 0.000 1.112 103 I CB -0.243 37.719 38.000 -0.064 0.000 1.043 103 I HN 0.249 nan 8.210 nan 0.000 0.395 104 G N 2.197 110.968 108.800 -0.049 0.000 2.160 104 G HA2 -0.297 3.380 3.960 -0.471 0.000 0.251 104 G HA3 -0.297 3.380 3.960 -0.471 0.000 0.251 104 G C -0.206 174.669 174.900 -0.042 0.000 1.008 104 G CA 0.373 45.450 45.100 -0.039 0.000 0.724 104 G HN 0.455 nan 8.290 nan 0.000 0.514 105 L N 2.004 123.191 121.223 -0.060 0.000 2.261 105 L HA 0.590 4.648 4.340 -0.471 0.000 0.289 105 L C 0.547 177.383 176.870 -0.056 0.000 1.059 105 L CA -0.712 54.092 54.840 -0.062 0.000 0.816 105 L CB 0.401 42.404 42.059 -0.094 0.000 1.191 105 L HN 0.360 nan 8.230 nan 0.000 0.431 106 D N 1.574 121.957 120.400 -0.029 0.000 2.361 106 D HA 0.047 4.405 4.640 -0.471 0.000 0.239 106 D C 0.400 176.700 176.300 0.000 0.000 1.200 106 D CA -0.353 53.638 54.000 -0.015 0.000 0.915 106 D CB 0.740 41.538 40.800 -0.004 0.000 1.170 106 D HN 0.502 nan 8.370 nan 0.000 0.444 107 D N 0.114 120.524 120.400 0.016 0.000 2.123 107 D HA -0.191 4.167 4.640 -0.471 0.000 0.196 107 D C 1.902 178.241 176.300 0.065 0.000 0.992 107 D CA 1.408 55.439 54.000 0.051 0.000 0.833 107 D CB -0.195 40.636 40.800 0.051 0.000 0.954 107 D HN 0.562 nan 8.370 nan 0.000 0.455 108 Q N -0.246 119.579 119.800 0.042 0.000 2.061 108 Q HA -0.112 3.946 4.340 -0.471 0.000 0.204 108 Q C 2.193 178.219 176.000 0.045 0.000 0.984 108 Q CA 1.711 57.538 55.803 0.039 0.000 0.846 108 Q CB -0.188 28.564 28.738 0.024 0.000 0.902 108 Q HN 0.251 nan 8.270 nan 0.000 0.421 109 T N 0.792 115.367 114.554 0.036 0.000 2.746 109 T HA -0.146 3.921 4.350 -0.471 0.000 0.267 109 T C 1.897 176.634 174.700 0.061 0.000 1.039 109 T CA 1.177 63.298 62.100 0.035 0.000 1.142 109 T CB -0.318 68.560 68.868 0.017 0.000 0.866 109 T HN 0.398 nan 8.240 nan 0.000 0.444 110 A N 1.170 124.038 122.820 0.080 0.000 1.877 110 A HA -0.026 4.011 4.320 -0.471 0.000 0.216 110 A C 2.292 180.029 177.584 0.256 0.000 1.186 110 A CA 1.266 53.403 52.037 0.166 0.000 0.620 110 A CB -0.798 18.279 19.000 0.129 0.000 0.822 110 A HN 0.512 nan 8.150 nan 0.000 0.443 111 I N -0.477 120.206 120.570 0.188 0.000 2.226 111 I HA -0.245 3.643 4.170 -0.471 0.000 0.245 111 I C 2.537 178.692 176.117 0.062 0.000 1.100 111 I CA 1.406 62.772 61.300 0.109 0.000 1.374 111 I CB -0.413 37.630 38.000 0.071 0.000 1.057 111 I HN 0.421 nan 8.210 nan 0.000 0.413 112 E N 0.723 120.958 120.200 0.058 0.000 2.058 112 E HA -0.250 3.817 4.350 -0.471 0.000 0.194 112 E C 2.364 178.989 176.600 0.041 0.000 0.997 112 E CA 1.329 57.752 56.400 0.038 0.000 0.801 112 E CB -0.199 29.520 29.700 0.033 0.000 0.746 112 E HN 0.483 nan 8.360 nan 0.000 0.450 113 L N 0.477 121.738 121.223 0.062 0.000 2.046 113 L HA -0.207 3.850 4.340 -0.471 0.000 0.208 113 L C 2.579 179.485 176.870 0.059 0.000 1.077 113 L CA 0.483 55.360 54.840 0.062 0.000 0.747 113 L CB -0.215 41.893 42.059 0.082 0.000 0.896 113 L HN 0.183 nan 8.230 nan 0.000 0.432 114 L N -0.008 121.258 121.223 0.072 0.000 2.027 114 L HA -0.200 3.858 4.340 -0.471 0.000 0.206 114 L C 2.270 179.133 176.870 -0.012 0.000 1.074 114 L CA 1.745 56.596 54.840 0.017 0.000 0.745 114 L CB -0.341 41.680 42.059 -0.063 0.000 0.898 114 L HN 0.101 nan 8.230 nan 0.000 0.433 115 I N -0.500 120.066 120.570 -0.008 0.000 2.226 115 I HA -0.332 3.556 4.170 -0.471 0.000 0.245 115 I C 2.560 178.674 176.117 -0.004 0.000 1.100 115 I CA 1.599 62.892 61.300 -0.012 0.000 1.374 115 I CB -0.429 37.567 38.000 -0.006 0.000 1.057 115 I HN 0.317 nan 8.210 nan 0.000 0.413 116 K N 1.215 121.619 120.400 0.006 0.000 2.057 116 K HA -0.234 3.804 4.320 -0.471 0.000 0.207 116 K C 2.390 178.993 176.600 0.005 0.000 1.049 116 K CA 1.449 57.740 56.287 0.007 0.000 0.931 116 K CB -0.091 32.416 32.500 0.013 0.000 0.714 116 K HN 0.116 nan 8.250 nan 0.000 0.440 117 R N 0.153 120.658 120.500 0.008 0.000 2.081 117 R HA -0.112 3.946 4.340 -0.471 0.000 0.235 117 R C 2.378 178.676 176.300 -0.003 0.000 1.131 117 R CA 1.800 57.904 56.100 0.007 0.000 0.960 117 R CB -0.419 29.889 30.300 0.014 0.000 0.856 117 R HN 0.164 nan 8.270 nan 0.000 0.436 118 S N 0.100 115.793 115.700 -0.011 0.000 2.383 118 S HA -0.111 4.076 4.470 -0.471 0.000 0.229 118 S C 1.684 176.277 174.600 -0.013 0.000 1.030 118 S CA 1.192 59.382 58.200 -0.018 0.000 1.002 118 S CB -0.073 63.111 63.200 -0.028 0.000 0.829 118 S HN 0.432 nan 8.310 nan 0.000 0.467 119 R N 0.803 121.297 120.500 -0.009 0.000 2.310 119 R HA 0.227 4.285 4.340 -0.471 0.000 0.202 119 R C 0.192 176.490 176.300 -0.004 0.000 0.933 119 R CA 0.096 56.192 56.100 -0.006 0.000 1.054 119 R CB -0.153 30.144 30.300 -0.005 0.000 0.985 119 R HN 0.407 nan 8.270 nan 0.000 0.489 120 N N 0.000 118.698 118.700 -0.003 0.000 1.763 120 N HA 0.000 4.457 4.740 -0.471 0.000 0.220 120 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 120 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667