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 2wv6_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYEL NKEIKTYTES LAGYREMVII SFANGATFQV DATA SEQUENCE EVXXXXXXXX XKRPLERMKD TLRAAYFTGI KVSKLcVWNN KTPNSIAAIE DATA SEQUENCE LSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 P HA 0.248 nan 4.420 nan 0.000 0.268 2 P C -0.360 176.923 177.300 -0.028 0.000 1.204 2 P CA 0.241 63.317 63.100 -0.039 0.000 0.768 2 P CB 0.668 32.335 31.700 -0.054 0.000 0.842 3 Q N 0.990 120.775 119.800 -0.024 0.000 2.217 3 Q HA 0.100 4.439 4.340 -0.001 0.000 0.217 3 Q C 0.080 176.070 176.000 -0.017 0.000 0.844 3 Q CA 0.044 55.837 55.803 -0.018 0.000 0.957 3 Q CB 0.377 29.105 28.738 -0.016 0.000 1.127 3 Q HN 0.647 nan 8.270 nan 0.000 0.503 4 N N -1.306 117.382 118.700 -0.020 0.000 2.934 4 N HA 0.144 4.884 4.740 -0.001 0.000 0.253 4 N C -0.041 175.456 175.510 -0.021 0.000 1.466 4 N CA -0.711 52.327 53.050 -0.019 0.000 0.858 4 N CB 0.295 38.770 38.487 -0.021 0.000 1.459 4 N HN -0.073 nan 8.380 nan 0.000 0.532 5 I N -0.406 120.151 120.570 -0.022 0.000 2.361 5 I HA -0.200 3.969 4.170 -0.001 0.000 0.251 5 I C 1.010 177.108 176.117 -0.032 0.000 1.133 5 I CA 1.516 62.801 61.300 -0.024 0.000 1.413 5 I CB -0.095 37.885 38.000 -0.033 0.000 1.073 5 I HN 0.702 nan 8.210 nan 0.000 0.424 6 T N 0.371 114.902 114.554 -0.038 0.000 2.821 6 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 6 T C 1.630 176.304 174.700 -0.044 0.000 1.046 6 T CA 1.493 63.565 62.100 -0.046 0.000 1.139 6 T CB -0.197 68.643 68.868 -0.046 0.000 0.871 6 T HN 0.481 nan 8.240 nan 0.000 0.454 7 E N 0.819 120.995 120.200 -0.041 0.000 2.072 7 E HA 0.009 4.358 4.350 -0.001 0.000 0.190 7 E C 2.223 178.785 176.600 -0.063 0.000 0.982 7 E CA 0.680 57.051 56.400 -0.049 0.000 0.803 7 E CB -0.268 29.405 29.700 -0.044 0.000 0.755 7 E HN 0.379 nan 8.360 nan 0.000 0.453 8 L N 0.521 121.713 121.223 -0.051 0.000 2.042 8 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 8 L C 2.735 179.577 176.870 -0.048 0.000 1.076 8 L CA 0.822 55.623 54.840 -0.066 0.000 0.749 8 L CB -0.407 41.653 42.059 0.001 0.000 0.893 8 L HN 0.343 nan 8.230 nan 0.000 0.432 9 c N -0.196 118.422 118.600 0.030 0.000 2.425 9 c HA -0.148 4.421 4.570 -0.001 0.000 0.277 9 c C 3.304 177.429 174.090 0.058 0.000 1.280 9 c CA 1.201 57.594 56.329 0.107 0.000 1.744 9 c CB -0.797 41.703 42.510 -0.016 0.000 1.989 9 c HN 0.717 nan 8.230 nan 0.000 0.491 10 S N -0.026 115.651 115.700 -0.037 0.000 2.474 10 S HA -0.121 4.348 4.470 -0.001 0.000 0.235 10 S C 1.414 175.940 174.600 -0.124 0.000 0.997 10 S CA 1.487 59.645 58.200 -0.071 0.000 0.949 10 S CB -0.673 62.484 63.200 -0.071 0.000 0.766 10 S HN 0.800 nan 8.310 nan 0.000 0.517 11 E N -0.234 119.852 120.200 -0.190 0.000 2.371 11 E HA 0.104 4.453 4.350 -0.001 0.000 0.194 11 E C -0.335 176.080 176.600 -0.309 0.000 1.012 11 E CA 0.180 56.415 56.400 -0.276 0.000 0.860 11 E CB 0.024 29.515 29.700 -0.348 0.000 0.811 11 E HN 0.688 nan 8.360 nan 0.000 0.502 12 Y N 0.071 120.319 120.300 -0.086 0.000 2.334 12 Y HA 0.155 4.705 4.550 -0.000 0.000 0.325 12 Y C 1.016 176.853 175.900 -0.105 0.000 1.308 12 Y CA -0.549 57.559 58.100 0.012 0.000 1.389 12 Y CB 0.610 39.065 38.460 -0.009 0.000 1.328 12 Y HN -0.030 nan 8.280 nan 0.000 0.532 13 H N 0.395 119.689 119.070 0.374 0.000 2.479 13 H HA 0.204 4.759 4.556 -0.001 0.000 0.335 13 H C -0.311 175.207 175.328 0.318 0.000 1.142 13 H CA -0.782 55.423 56.048 0.262 0.000 1.234 13 H CB 1.099 30.985 29.762 0.207 0.000 1.503 13 H HN 0.720 nan 8.280 nan 0.000 0.510 14 N N 0.387 119.270 118.700 0.305 0.000 2.740 14 N HA -0.173 4.567 4.740 -0.001 0.000 0.248 14 N C -0.660 174.988 175.510 0.231 0.000 1.062 14 N CA 0.925 54.131 53.050 0.261 0.000 0.704 14 N CB -0.750 37.916 38.487 0.298 0.000 0.968 14 N HN 0.706 nan 8.380 nan 0.000 0.547 15 T N -2.528 112.076 114.554 0.084 0.000 2.924 15 T HA 0.686 5.035 4.350 -0.001 0.000 0.291 15 T C -0.478 174.175 174.700 -0.078 0.000 1.045 15 T CA -0.908 61.145 62.100 -0.078 0.000 1.015 15 T CB 2.797 71.508 68.868 -0.262 0.000 1.103 15 T HN 0.299 nan 8.240 nan 0.000 0.496 16 Q N 0.582 120.301 119.800 -0.136 0.000 2.511 16 Q HA 0.603 4.942 4.340 -0.001 0.000 0.289 16 Q C -1.648 174.191 176.000 -0.269 0.000 1.021 16 Q CA -1.260 54.422 55.803 -0.202 0.000 0.785 16 Q CB 1.599 30.183 28.738 -0.256 0.000 1.472 16 Q HN 0.539 nan 8.270 nan 0.000 0.411 17 I N 1.926 122.316 120.570 -0.300 0.000 2.359 17 I HA 0.344 4.514 4.170 -0.001 0.000 0.294 17 I C -0.948 174.938 176.117 -0.386 0.000 0.987 17 I CA -0.628 60.522 61.300 -0.251 0.000 1.225 17 I CB 0.674 38.577 38.000 -0.162 0.000 1.366 17 I HN 0.652 nan 8.210 nan 0.000 0.466 18 Y N 3.995 124.217 120.300 -0.129 0.000 2.331 18 Y HA 0.283 4.832 4.550 -0.001 0.000 0.338 18 Y C 0.605 176.422 175.900 -0.138 0.000 0.992 18 Y CA -0.546 57.488 58.100 -0.109 0.000 1.121 18 Y CB 1.464 39.862 38.460 -0.103 0.000 1.184 18 Y HN 0.486 nan 8.280 nan 0.000 0.469 19 E N 4.454 124.682 120.200 0.047 0.000 2.146 19 E HA 0.317 4.666 4.350 -0.001 0.000 0.282 19 E C -0.539 176.042 176.600 -0.032 0.000 0.989 19 E CA -0.020 56.372 56.400 -0.014 0.000 0.799 19 E CB 0.665 30.353 29.700 -0.020 0.000 1.088 19 E HN 0.836 nan 8.360 nan 0.000 0.397 20 L N 3.026 124.188 121.223 -0.102 0.000 2.519 20 L HA 0.172 4.512 4.340 -0.001 0.000 0.194 20 L C 0.251 177.061 176.870 -0.101 0.000 1.072 20 L CA -0.362 54.373 54.840 -0.176 0.000 0.845 20 L CB 0.094 41.878 42.059 -0.457 0.000 1.138 20 L HN 0.564 nan 8.230 nan 0.000 0.487 21 N N 1.883 120.545 118.700 -0.064 0.000 2.725 21 N HA -0.179 4.560 4.740 -0.001 0.000 0.251 21 N C -0.442 175.082 175.510 0.022 0.000 1.031 21 N CA 1.026 54.069 53.050 -0.011 0.000 0.720 21 N CB -0.948 37.535 38.487 -0.006 0.000 0.930 21 N HN 0.422 nan 8.380 nan 0.000 0.543 22 K N 0.124 120.557 120.400 0.055 0.000 2.508 22 K HA 0.238 4.557 4.320 -0.001 0.000 0.260 22 K C -0.176 176.598 176.600 0.291 0.000 0.949 22 K CA -0.846 55.533 56.287 0.153 0.000 0.834 22 K CB 2.136 34.746 32.500 0.184 0.000 1.365 22 K HN 0.262 nan 8.250 nan 0.000 0.437 23 E N 2.675 123.016 120.200 0.236 0.000 2.374 23 E HA 0.195 4.544 4.350 -0.001 0.000 0.260 23 E C -0.581 176.157 176.600 0.230 0.000 1.101 23 E CA -0.505 56.016 56.400 0.202 0.000 0.907 23 E CB 0.759 30.505 29.700 0.077 0.000 1.014 23 E HN 0.352 nan 8.360 nan 0.000 0.427 24 I N 2.526 123.149 120.570 0.087 0.000 2.556 24 I HA -0.016 4.153 4.170 -0.001 0.000 0.284 24 I C 1.483 177.614 176.117 0.023 0.000 1.114 24 I CA 0.137 61.334 61.300 -0.172 0.000 1.418 24 I CB 0.732 38.713 38.000 -0.032 0.000 1.394 24 I HN 0.731 nan 8.210 nan 0.000 0.552 25 K N 3.707 124.072 120.400 -0.059 0.000 2.128 25 K HA 0.005 4.324 4.320 -0.001 0.000 0.202 25 K C 0.600 177.276 176.600 0.127 0.000 1.050 25 K CA 0.962 57.284 56.287 0.059 0.000 0.966 25 K CB 0.362 32.874 32.500 0.020 0.000 0.759 25 K HN 0.801 nan 8.250 nan 0.000 0.454 26 T N -2.388 112.157 114.554 -0.015 0.000 2.909 26 T HA 0.334 4.684 4.350 -0.001 0.000 0.299 26 T C -1.590 172.980 174.700 -0.218 0.000 1.073 26 T CA -0.836 61.204 62.100 -0.100 0.000 0.999 26 T CB 1.428 70.241 68.868 -0.093 0.000 1.098 26 T HN 0.171 nan 8.240 nan 0.000 0.477 27 Y N 1.376 121.346 120.300 -0.549 0.000 2.373 27 Y HA 0.623 5.172 4.550 -0.001 0.000 0.336 27 Y C -1.007 174.702 175.900 -0.319 0.000 0.979 27 Y CA -0.355 57.443 58.100 -0.503 0.000 1.080 27 Y CB 2.186 40.118 38.460 -0.880 0.000 1.190 27 Y HN 0.942 nan 8.280 nan 0.000 0.446 28 T N 6.283 120.396 114.554 -0.735 0.000 2.886 28 T HA 0.414 4.764 4.350 -0.001 0.000 0.292 28 T C -1.451 172.883 174.700 -0.611 0.000 1.012 28 T CA -0.919 60.894 62.100 -0.478 0.000 0.982 28 T CB 1.489 70.196 68.868 -0.267 0.000 1.018 28 T HN 0.696 nan 8.240 nan 0.000 0.451 29 E N 0.572 120.574 120.200 -0.329 0.000 2.293 29 E HA 0.761 5.110 4.350 -0.001 0.000 0.270 29 E C -1.228 175.319 176.600 -0.088 0.000 0.879 29 E CA -1.087 55.196 56.400 -0.196 0.000 0.756 29 E CB 1.899 31.558 29.700 -0.069 0.000 1.208 29 E HN 0.547 nan 8.360 nan 0.000 0.428 30 S N 2.008 117.669 115.700 -0.066 0.000 2.536 30 S HA 0.376 4.845 4.470 -0.001 0.000 0.271 30 S C -0.671 173.913 174.600 -0.027 0.000 1.134 30 S CA -1.093 57.082 58.200 -0.043 0.000 0.897 30 S CB 1.297 64.465 63.200 -0.053 0.000 1.094 30 S HN 0.596 nan 8.310 nan 0.000 0.473 31 L N 2.324 123.535 121.223 -0.020 0.000 2.559 31 L HA 0.485 4.825 4.340 -0.001 0.000 0.274 31 L C 0.121 176.974 176.870 -0.029 0.000 1.205 31 L CA 1.059 55.887 54.840 -0.020 0.000 0.907 31 L CB 0.111 42.155 42.059 -0.025 0.000 1.153 31 L HN 1.066 nan 8.230 nan 0.000 0.490 32 A N 4.522 127.328 122.820 -0.024 0.000 2.876 32 A HA 0.656 4.976 4.320 -0.001 0.000 0.309 32 A C 0.474 178.040 177.584 -0.029 0.000 1.168 32 A CA 0.138 52.158 52.037 -0.028 0.000 0.762 32 A CB 0.038 19.028 19.000 -0.017 0.000 1.262 32 A HN 1.652 nan 8.150 nan 0.000 0.435 33 G N 0.889 109.643 108.800 -0.075 0.000 2.523 33 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.271 33 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.271 33 G C 0.410 175.212 174.900 -0.163 0.000 1.146 33 G CA 0.874 45.895 45.100 -0.131 0.000 0.961 33 G HN 0.978 nan 8.290 nan 0.000 0.549 34 Y N 3.180 123.479 120.300 -0.001 0.000 2.457 34 Y HA 0.416 4.965 4.550 -0.001 0.000 0.263 34 Y C 2.028 177.931 175.900 0.004 0.000 1.164 34 Y CA 0.924 59.026 58.100 0.002 0.000 1.274 34 Y CB 0.274 38.735 38.460 0.002 0.000 1.097 34 Y HN 0.438 nan 8.280 nan 0.000 0.523 35 R N -0.738 119.839 120.500 0.129 0.000 3.176 35 R HA 0.515 4.854 4.340 -0.001 0.000 0.247 35 R C -0.819 175.508 176.300 0.045 0.000 1.382 35 R CA -1.082 55.067 56.100 0.083 0.000 1.040 35 R CB 1.167 31.511 30.300 0.075 0.000 1.426 35 R HN -0.044 nan 8.270 nan 0.000 0.485 36 E N 0.840 121.063 120.200 0.037 0.000 2.222 36 E HA 0.298 4.647 4.350 -0.001 0.000 0.267 36 E C -1.045 175.561 176.600 0.009 0.000 0.884 36 E CA -0.657 55.754 56.400 0.018 0.000 0.764 36 E CB 2.698 32.411 29.700 0.022 0.000 1.169 36 E HN 0.264 nan 8.360 nan 0.000 0.413 37 M N 2.669 122.262 119.600 -0.012 0.000 2.233 37 M HA 0.257 4.737 4.480 -0.001 0.000 0.350 37 M C -1.244 175.017 176.300 -0.065 0.000 1.176 37 M CA -0.312 54.974 55.300 -0.024 0.000 1.150 37 M CB 0.728 33.310 32.600 -0.031 0.000 1.530 37 M HN 0.255 nan 8.290 nan 0.000 0.459 38 V N 6.271 126.143 119.914 -0.069 0.000 2.555 38 V HA 0.547 4.666 4.120 -0.001 0.000 0.302 38 V C -0.489 175.518 176.094 -0.146 0.000 1.038 38 V CA -0.621 61.579 62.300 -0.166 0.000 0.887 38 V CB 1.911 33.678 31.823 -0.095 0.000 0.991 38 V HN 0.777 nan 8.190 nan 0.000 0.434 39 I N 5.708 126.129 120.570 -0.249 0.000 2.498 39 I HA 0.588 4.757 4.170 -0.001 0.000 0.290 39 I C -0.543 175.452 176.117 -0.203 0.000 1.032 39 I CA -0.600 60.606 61.300 -0.157 0.000 1.073 39 I CB 1.987 39.900 38.000 -0.145 0.000 1.251 39 I HN 0.603 nan 8.210 nan 0.000 0.426 40 I N 1.670 122.195 120.570 -0.074 0.000 2.603 40 I HA 0.767 4.936 4.170 -0.001 0.000 0.300 40 I C -0.605 175.435 176.117 -0.128 0.000 1.017 40 I CA -0.280 60.959 61.300 -0.103 0.000 1.098 40 I CB 2.201 40.183 38.000 -0.031 0.000 1.279 40 I HN 0.357 nan 8.210 nan 0.000 0.437 41 S N 3.449 118.991 115.700 -0.262 0.000 2.548 41 S HA 0.724 5.193 4.470 -0.001 0.000 0.286 41 S C -1.010 173.355 174.600 -0.393 0.000 1.098 41 S CA -0.423 57.649 58.200 -0.213 0.000 0.930 41 S CB 1.546 64.674 63.200 -0.119 0.000 1.070 41 S HN 0.481 nan 8.310 nan 0.000 0.480 42 F N 1.372 121.344 119.950 0.038 0.000 2.507 42 F HA 0.683 5.209 4.527 -0.001 0.000 0.327 42 F C 0.689 176.503 175.800 0.023 0.000 1.068 42 F CA -0.945 57.089 58.000 0.055 0.000 0.965 42 F CB 1.023 40.069 39.000 0.078 0.000 1.192 42 F HN 0.651 nan 8.300 nan 0.000 0.476 43 A N 2.071 125.012 122.820 0.202 0.000 2.520 43 A HA 0.191 4.511 4.320 -0.001 0.000 0.245 43 A C 0.670 178.313 177.584 0.098 0.000 1.072 43 A CA -0.295 51.808 52.037 0.110 0.000 0.761 43 A CB -0.367 18.689 19.000 0.094 0.000 1.004 43 A HN 0.902 nan 8.150 nan 0.000 0.499 44 N N 0.149 118.884 118.700 0.058 0.000 2.696 44 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 44 N C 0.335 175.871 175.510 0.043 0.000 1.090 44 N CA 1.661 54.736 53.050 0.041 0.000 0.716 44 N CB -1.215 37.294 38.487 0.037 0.000 1.020 44 N HN 1.285 nan 8.380 nan 0.000 0.548 45 G N -2.003 106.830 108.800 0.055 0.000 2.846 45 G HA2 0.769 4.728 3.960 -0.001 0.000 0.299 45 G HA3 0.769 4.728 3.960 -0.001 0.000 0.299 45 G C -1.228 173.673 174.900 0.001 0.000 1.242 45 G CA 0.036 45.164 45.100 0.047 0.000 0.800 45 G HN 0.379 nan 8.290 nan 0.000 0.538 46 A N -0.953 121.845 122.820 -0.037 0.000 2.271 46 A HA 0.777 5.096 4.320 -0.001 0.000 0.288 46 A C 0.065 177.461 177.584 -0.313 0.000 1.094 46 A CA -0.014 51.839 52.037 -0.307 0.000 0.828 46 A CB 0.629 19.254 19.000 -0.625 0.000 1.091 46 A HN 0.748 nan 8.150 nan 0.000 0.493 47 T N 0.914 115.109 114.554 -0.598 0.000 2.829 47 T HA 0.665 5.015 4.350 -0.001 0.000 0.280 47 T C -1.188 173.065 174.700 -0.745 0.000 0.999 47 T CA 0.170 62.006 62.100 -0.439 0.000 0.983 47 T CB 0.384 69.108 68.868 -0.241 0.000 0.968 47 T HN 0.364 nan 8.240 nan 0.000 0.446 48 F N 1.368 121.347 119.950 0.047 0.000 2.613 48 F HA 0.560 5.087 4.527 -0.001 0.000 0.314 48 F C 0.100 175.917 175.800 0.029 0.000 1.075 48 F CA -1.152 56.880 58.000 0.053 0.000 0.945 48 F CB 1.984 41.046 39.000 0.103 0.000 1.310 48 F HN 0.484 nan 8.300 nan 0.000 0.467 49 Q N 0.051 119.995 119.800 0.239 0.000 2.416 49 Q HA 0.856 5.195 4.340 -0.001 0.000 0.279 49 Q C -1.894 174.192 176.000 0.144 0.000 1.101 49 Q CA -1.162 54.718 55.803 0.129 0.000 0.830 49 Q CB 2.498 31.283 28.738 0.077 0.000 1.402 49 Q HN 0.416 nan 8.270 nan 0.000 0.445 50 V N 2.017 121.988 119.914 0.095 0.000 2.347 50 V HA 0.209 4.328 4.120 -0.001 0.000 0.280 50 V C -0.010 176.127 176.094 0.073 0.000 1.021 50 V CA -0.656 61.705 62.300 0.100 0.000 0.847 50 V CB 0.625 32.502 31.823 0.089 0.000 0.990 50 V HN 0.899 nan 8.190 nan 0.000 0.444 51 E N 4.638 124.888 120.200 0.083 0.000 2.371 51 E HA 0.619 4.968 4.350 -0.001 0.000 0.257 51 E C -0.784 175.834 176.600 0.030 0.000 1.134 51 E CA -0.645 55.782 56.400 0.044 0.000 0.919 51 E CB 1.497 31.212 29.700 0.025 0.000 1.025 51 E HN 0.301 nan 8.360 nan 0.000 0.438 63 R N 1.325 121.845 120.500 0.034 0.000 2.075 63 R HA -0.012 4.327 4.340 -0.001 0.000 0.232 63 R C -1.110 175.217 176.300 0.045 0.000 1.126 63 R CA 1.424 57.545 56.100 0.035 0.000 0.963 63 R CB -1.246 29.071 30.300 0.028 0.000 0.858 63 R HN 0.146 nan 8.270 nan 0.000 0.435 64 P HA -0.091 nan 4.420 nan 0.000 0.216 64 P C 1.464 178.808 177.300 0.074 0.000 1.150 64 P CA 1.072 64.212 63.100 0.066 0.000 0.837 64 P CB -0.112 31.637 31.700 0.082 0.000 0.786 65 L N -0.733 120.536 121.223 0.076 0.000 2.131 65 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 65 L C 2.371 179.284 176.870 0.071 0.000 1.092 65 L CA 1.285 56.173 54.840 0.081 0.000 0.759 65 L CB -0.825 41.280 42.059 0.076 0.000 0.903 65 L HN -0.046 nan 8.230 nan 0.000 0.435 66 E N -0.015 120.220 120.200 0.059 0.000 2.106 66 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 66 E C 2.136 178.769 176.600 0.055 0.000 0.984 66 E CA 0.904 57.337 56.400 0.055 0.000 0.806 66 E CB -0.247 29.479 29.700 0.044 0.000 0.750 66 E HN 0.409 nan 8.360 nan 0.000 0.458 67 R N 0.492 121.023 120.500 0.051 0.000 2.073 67 R HA -0.075 4.264 4.340 -0.001 0.000 0.234 67 R C 2.431 178.765 176.300 0.057 0.000 1.134 67 R CA 1.632 57.760 56.100 0.047 0.000 0.952 67 R CB -0.283 30.043 30.300 0.043 0.000 0.850 67 R HN 0.155 nan 8.270 nan 0.000 0.433 68 M N 0.812 120.452 119.600 0.067 0.000 2.108 68 M HA -0.203 4.276 4.480 -0.001 0.000 0.261 68 M C 1.788 178.143 176.300 0.092 0.000 1.066 68 M CA 1.893 57.239 55.300 0.076 0.000 1.107 68 M CB 0.021 32.669 32.600 0.080 0.000 1.356 68 M HN 0.070 nan 8.290 nan 0.000 0.406 69 K N 0.080 120.538 120.400 0.096 0.000 2.063 69 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 69 K C 1.530 178.210 176.600 0.133 0.000 1.048 69 K CA 1.742 58.105 56.287 0.125 0.000 0.928 69 K CB -0.286 32.279 32.500 0.109 0.000 0.713 69 K HN 0.414 nan 8.250 nan 0.000 0.442 70 D N 0.041 120.492 120.400 0.085 0.000 2.117 70 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 70 D C 1.887 178.217 176.300 0.050 0.000 0.987 70 D CA 1.309 55.339 54.000 0.049 0.000 0.829 70 D CB -0.444 40.372 40.800 0.026 0.000 0.961 70 D HN 0.113 nan 8.370 nan 0.000 0.460 71 T N 1.036 115.627 114.554 0.063 0.000 2.708 71 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 71 T C 2.177 176.937 174.700 0.100 0.000 1.037 71 T CA 0.635 62.775 62.100 0.066 0.000 1.146 71 T CB -0.280 68.626 68.868 0.063 0.000 0.865 71 T HN 0.120 nan 8.240 nan 0.000 0.435 72 L N 0.375 121.681 121.223 0.139 0.000 2.093 72 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 72 L C 2.831 179.841 176.870 0.233 0.000 1.085 72 L CA 1.162 56.120 54.840 0.198 0.000 0.755 72 L CB -0.475 41.721 42.059 0.228 0.000 0.904 72 L HN 0.172 nan 8.230 nan 0.000 0.435 73 R N 0.512 121.125 120.500 0.189 0.000 2.073 73 R HA -0.178 4.162 4.340 -0.001 0.000 0.234 73 R C 2.369 178.727 176.300 0.096 0.000 1.134 73 R CA 1.526 57.638 56.100 0.020 0.000 0.952 73 R CB -0.252 30.004 30.300 -0.074 0.000 0.850 73 R HN 0.309 nan 8.270 nan 0.000 0.433 74 A N 0.798 123.640 122.820 0.036 0.000 1.902 74 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 74 A C 2.390 180.033 177.584 0.099 0.000 1.181 74 A CA 1.749 53.800 52.037 0.023 0.000 0.623 74 A CB -0.882 18.113 19.000 -0.008 0.000 0.818 74 A HN 0.567 nan 8.150 nan 0.000 0.443 75 A N -1.340 121.549 122.820 0.114 0.000 1.883 75 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 75 A C 2.165 179.818 177.584 0.114 0.000 1.186 75 A CA 1.834 53.940 52.037 0.115 0.000 0.624 75 A CB -0.903 18.181 19.000 0.139 0.000 0.822 75 A HN 0.782 nan 8.150 nan 0.000 0.444 76 Y N -0.808 119.535 120.300 0.072 0.000 2.114 76 Y HA -0.213 4.336 4.550 -0.001 0.000 0.284 76 Y C 1.976 177.882 175.900 0.009 0.000 1.143 76 Y CA 1.989 60.101 58.100 0.019 0.000 1.135 76 Y CB -0.535 37.900 38.460 -0.043 0.000 0.980 76 Y HN 0.259 nan 8.280 nan 0.000 0.499 77 F N 0.185 120.029 119.950 -0.175 0.000 2.171 77 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 77 F C 2.650 178.325 175.800 -0.209 0.000 1.090 77 F CA 2.015 59.893 58.000 -0.203 0.000 1.293 77 F CB -0.963 37.991 39.000 -0.076 0.000 1.013 77 F HN 0.216 nan 8.300 nan 0.000 0.486 78 T N -3.687 110.886 114.554 0.032 0.000 3.081 78 T HA 0.301 4.650 4.350 -0.001 0.000 0.255 78 T C 1.781 176.445 174.700 -0.060 0.000 1.113 78 T CA 0.513 62.609 62.100 -0.007 0.000 1.082 78 T CB -0.222 68.658 68.868 0.020 0.000 0.939 78 T HN 0.426 nan 8.240 nan 0.000 0.506 79 G N 2.247 110.975 108.800 -0.119 0.000 2.179 79 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.257 79 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.257 79 G C 0.068 174.952 174.900 -0.026 0.000 1.010 79 G CA 0.211 45.246 45.100 -0.109 0.000 0.736 79 G HN 1.072 nan 8.290 nan 0.000 0.513 80 I N -2.182 118.390 120.570 0.003 0.000 2.696 80 I HA 0.566 4.736 4.170 -0.001 0.000 0.284 80 I C 0.630 176.786 176.117 0.065 0.000 1.129 80 I CA -0.790 60.528 61.300 0.031 0.000 1.410 80 I CB 0.505 38.526 38.000 0.035 0.000 1.399 80 I HN 0.049 nan 8.210 nan 0.000 0.579 81 K N 4.268 124.707 120.400 0.065 0.000 2.368 81 K HA 0.326 4.646 4.320 -0.001 0.000 0.282 81 K C -0.884 175.779 176.600 0.104 0.000 1.035 81 K CA -0.493 55.849 56.287 0.092 0.000 0.973 81 K CB 0.968 33.505 32.500 0.061 0.000 0.957 81 K HN 0.520 nan 8.250 nan 0.000 0.474 82 V N 3.097 123.108 119.914 0.162 0.000 2.432 82 V HA -0.032 4.087 4.120 -0.001 0.000 0.271 82 V C 1.244 177.362 176.094 0.040 0.000 1.046 82 V CA 0.198 62.579 62.300 0.135 0.000 0.945 82 V CB 1.181 33.161 31.823 0.262 0.000 0.992 82 V HN 0.915 nan 8.190 nan 0.000 0.471 83 S N 4.860 120.568 115.700 0.014 0.000 2.325 83 S HA 0.150 4.619 4.470 -0.001 0.000 0.214 83 S C 0.756 175.327 174.600 -0.048 0.000 1.031 83 S CA 0.845 59.036 58.200 -0.015 0.000 0.972 83 S CB 0.170 63.366 63.200 -0.007 0.000 0.908 83 S HN 0.736 nan 8.310 nan 0.000 0.453 84 K N 0.128 120.498 120.400 -0.051 0.000 2.435 84 K HA 0.608 4.927 4.320 -0.001 0.000 0.251 84 K C -1.624 174.916 176.600 -0.100 0.000 0.954 84 K CA -0.552 55.691 56.287 -0.075 0.000 0.820 84 K CB 2.069 34.532 32.500 -0.061 0.000 1.292 84 K HN 0.212 nan 8.250 nan 0.000 0.436 85 L N 1.067 122.202 121.223 -0.146 0.000 2.381 85 L HA 0.493 4.832 4.340 -0.001 0.000 0.268 85 L C -0.771 175.987 176.870 -0.186 0.000 0.997 85 L CA -1.092 53.624 54.840 -0.206 0.000 0.818 85 L CB 2.024 43.838 42.059 -0.408 0.000 1.310 85 L HN 0.678 nan 8.230 nan 0.000 0.416 86 c N 4.513 122.987 118.600 -0.210 0.000 2.273 86 c HA 0.802 5.371 4.570 -0.001 0.000 0.328 86 c C -0.009 173.869 174.090 -0.353 0.000 1.275 86 c CA -0.416 55.760 56.329 -0.255 0.000 1.704 86 c CB 0.125 42.486 42.510 -0.248 0.000 2.326 86 c HN 0.617 nan 8.230 nan 0.000 0.517 87 V N 4.596 124.341 119.914 -0.281 0.000 2.876 87 V HA 0.659 4.778 4.120 -0.001 0.000 0.312 87 V C -0.757 175.240 176.094 -0.161 0.000 1.085 87 V CA -0.875 61.310 62.300 -0.192 0.000 0.945 87 V CB 1.579 33.440 31.823 0.063 0.000 1.017 87 V HN 0.926 nan 8.190 nan 0.000 0.428 88 W N 3.798 125.095 121.300 -0.005 0.000 2.368 88 W HA 0.299 4.959 4.660 -0.001 0.000 0.316 88 W C 1.190 177.759 176.519 0.082 0.000 1.375 88 W CA 0.155 57.512 57.345 0.019 0.000 1.261 88 W CB 0.578 30.037 29.460 -0.003 0.000 1.298 88 W HN 0.976 nan 8.180 nan 0.000 0.539 89 N N 1.714 120.583 118.700 0.281 0.000 2.314 89 N HA -0.102 4.637 4.740 -0.001 0.000 0.200 89 N C 0.282 175.900 175.510 0.181 0.000 1.135 89 N CA -0.129 53.055 53.050 0.224 0.000 0.835 89 N CB -0.014 38.579 38.487 0.176 0.000 0.989 89 N HN 0.277 nan 8.380 nan 0.000 0.478 90 N N 0.546 119.359 118.700 0.188 0.000 2.328 90 N HA 0.144 4.883 4.740 -0.001 0.000 0.247 90 N C -0.722 174.842 175.510 0.091 0.000 1.165 90 N CA -0.262 52.860 53.050 0.119 0.000 0.873 90 N CB 0.420 38.965 38.487 0.098 0.000 1.125 90 N HN 0.022 nan 8.380 nan 0.000 0.513 91 K N -0.186 120.285 120.400 0.119 0.000 2.395 91 K HA 0.543 4.862 4.320 -0.001 0.000 0.247 91 K C -0.873 175.778 176.600 0.085 0.000 0.973 91 K CA -0.385 55.955 56.287 0.088 0.000 0.828 91 K CB 1.933 34.500 32.500 0.112 0.000 1.272 91 K HN -0.043 nan 8.250 nan 0.000 0.439 92 T N 3.025 117.610 114.554 0.051 0.000 2.890 92 T HA 0.379 4.728 4.350 -0.001 0.000 0.295 92 T C -2.366 172.343 174.700 0.016 0.000 0.993 92 T CA -1.326 60.792 62.100 0.029 0.000 0.979 92 T CB 1.599 70.474 68.868 0.012 0.000 0.967 92 T HN 0.321 nan 8.240 nan 0.000 0.441 93 P HA 0.121 nan 4.420 nan 0.000 0.271 93 P C -0.002 177.352 177.300 0.090 0.000 1.238 93 P CA -0.461 62.639 63.100 0.000 0.000 0.794 93 P CB 0.398 32.064 31.700 -0.056 0.000 0.959 94 N N -0.855 117.930 118.700 0.142 0.000 2.345 94 N HA 0.109 4.848 4.740 -0.001 0.000 0.243 94 N C 0.031 175.751 175.510 0.350 0.000 1.246 94 N CA 0.232 53.457 53.050 0.292 0.000 0.863 94 N CB 0.154 38.901 38.487 0.433 0.000 1.096 94 N HN 0.306 nan 8.380 nan 0.000 0.446 95 S N 1.829 117.732 115.700 0.338 0.000 2.437 95 S HA 0.376 4.845 4.470 -0.001 0.000 0.305 95 S C -0.233 174.552 174.600 0.307 0.000 1.109 95 S CA -0.837 57.566 58.200 0.339 0.000 1.099 95 S CB 0.358 63.774 63.200 0.359 0.000 1.004 95 S HN 0.326 nan 8.310 nan 0.000 0.475 96 I N 4.765 125.449 120.570 0.191 0.000 2.452 96 I HA 0.219 4.389 4.170 -0.001 0.000 0.287 96 I C 1.167 177.242 176.117 -0.071 0.000 1.079 96 I CA -0.264 61.040 61.300 0.007 0.000 1.387 96 I CB 1.175 39.186 38.000 0.018 0.000 1.404 96 I HN 0.856 nan 8.210 nan 0.000 0.522 97 A N 5.496 128.039 122.820 -0.462 0.000 2.014 97 A HA 0.680 5.000 4.320 -0.001 0.000 0.210 97 A C 0.848 178.222 177.584 -0.350 0.000 1.188 97 A CA 0.678 52.260 52.037 -0.757 0.000 0.731 97 A CB 0.280 18.080 19.000 -1.999 0.000 0.858 97 A HN 0.749 nan 8.150 nan 0.000 0.464 98 A N -1.034 121.635 122.820 -0.251 0.000 2.604 98 A HA 0.677 4.996 4.320 -0.001 0.000 0.295 98 A C -1.345 176.184 177.584 -0.091 0.000 1.067 98 A CA -0.254 51.721 52.037 -0.104 0.000 0.683 98 A CB 0.725 19.695 19.000 -0.050 0.000 1.281 98 A HN 0.742 nan 8.150 nan 0.000 0.407 99 I N 0.250 120.797 120.570 -0.039 0.000 2.619 99 I HA 0.585 4.755 4.170 -0.001 0.000 0.292 99 I C -0.710 175.400 176.117 -0.012 0.000 1.100 99 I CA -0.234 61.050 61.300 -0.026 0.000 1.043 99 I CB 1.788 39.794 38.000 0.009 0.000 1.239 99 I HN 0.813 nan 8.210 nan 0.000 0.420 100 E N 7.867 128.058 120.200 -0.016 0.000 2.158 100 E HA 0.514 4.863 4.350 -0.001 0.000 0.271 100 E C -1.861 174.743 176.600 0.007 0.000 0.911 100 E CA -0.695 55.700 56.400 -0.007 0.000 0.767 100 E CB 1.459 31.148 29.700 -0.018 0.000 1.120 100 E HN 0.604 nan 8.360 nan 0.000 0.405 101 L N 3.022 124.254 121.223 0.015 0.000 2.322 101 L HA 0.524 4.863 4.340 -0.001 0.000 0.281 101 L C -0.197 176.683 176.870 0.015 0.000 1.014 101 L CA -0.742 54.112 54.840 0.023 0.000 0.815 101 L CB 1.929 44.007 42.059 0.032 0.000 1.247 101 L HN 0.382 nan 8.230 nan 0.000 0.421 102 S N 1.864 117.573 115.700 0.015 0.000 2.548 102 S HA 0.491 4.961 4.470 -0.001 0.000 0.276 102 S C -0.797 173.809 174.600 0.010 0.000 1.129 102 S CA -0.618 57.587 58.200 0.009 0.000 0.931 102 S CB 1.874 65.076 63.200 0.003 0.000 1.068 102 S HN 0.687 nan 8.310 nan 0.000 0.480 103 N N 0.000 118.705 118.700 0.008 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.491 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667