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 3cpl_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.195 176.117 0.129 0.000 1.063 1 I CA 0.000 61.316 61.300 0.026 0.000 1.566 1 I CB 0.000 38.023 38.000 0.039 0.000 1.214 2 Q N 2.358 122.236 119.800 0.130 0.000 2.321 2 Q HA 0.574 4.766 4.340 -0.246 0.000 0.270 2 Q C -0.918 175.200 176.000 0.195 0.000 1.032 2 Q CA -0.292 55.634 55.803 0.205 0.000 0.784 2 Q CB 3.266 32.099 28.738 0.158 0.000 1.264 2 Q HN 0.056 nan 8.270 nan 0.000 0.448 3 K N 1.097 121.656 120.400 0.265 0.000 2.426 3 K HA 0.464 4.637 4.320 -0.246 0.000 0.251 3 K C -0.959 175.748 176.600 0.179 0.000 0.941 3 K CA -0.735 55.670 56.287 0.197 0.000 0.808 3 K CB 2.287 34.889 32.500 0.171 0.000 1.265 3 K HN 0.373 nan 8.250 nan 0.000 0.432 4 T N 4.265 118.891 114.554 0.121 0.000 2.761 4 T HA 0.187 4.389 4.350 -0.246 0.000 0.296 4 T C -2.471 172.261 174.700 0.054 0.000 0.934 4 T CA -1.358 60.789 62.100 0.077 0.000 1.091 4 T CB 0.535 69.443 68.868 0.066 0.000 0.896 4 T HN 0.204 nan 8.240 nan 0.000 0.515 5 P HA 0.032 nan 4.420 nan 0.000 0.261 5 P C -0.237 177.068 177.300 0.009 0.000 1.183 5 P CA -0.080 63.011 63.100 -0.015 0.000 0.761 5 P CB 0.385 31.953 31.700 -0.220 0.000 0.785 6 Q N 2.811 122.634 119.800 0.038 0.000 2.259 6 Q HA 0.508 4.701 4.340 -0.246 0.000 0.246 6 Q C 0.097 176.105 176.000 0.014 0.000 0.920 6 Q CA -0.212 55.606 55.803 0.026 0.000 0.895 6 Q CB 1.295 30.049 28.738 0.028 0.000 1.220 6 Q HN 0.438 nan 8.270 nan 0.000 0.439 7 I N 1.378 121.970 120.570 0.037 0.000 2.534 7 I HA 0.255 4.277 4.170 -0.246 0.000 0.288 7 I C -0.371 175.823 176.117 0.128 0.000 1.077 7 I CA -0.546 60.791 61.300 0.062 0.000 1.051 7 I CB 2.010 40.031 38.000 0.036 0.000 1.234 7 I HN 0.264 nan 8.210 nan 0.000 0.425 8 Q N 4.962 124.895 119.800 0.220 0.000 2.337 8 Q HA 0.724 4.916 4.340 -0.246 0.000 0.266 8 Q C -1.356 174.902 176.000 0.429 0.000 1.023 8 Q CA -0.902 55.090 55.803 0.315 0.000 0.829 8 Q CB 3.622 32.551 28.738 0.318 0.000 1.306 8 Q HN 0.394 nan 8.270 nan 0.000 0.449 9 V N 3.374 123.548 119.914 0.433 0.000 2.577 9 V HA 0.624 4.596 4.120 -0.246 0.000 0.303 9 V C -1.313 175.087 176.094 0.510 0.000 1.042 9 V CA -0.776 61.715 62.300 0.318 0.000 0.872 9 V CB 1.047 33.011 31.823 0.235 0.000 0.998 9 V HN 0.788 nan 8.190 nan 0.000 0.423 10 Y N 1.457 121.811 120.300 0.089 0.000 2.638 10 Y HA 0.649 5.051 4.550 -0.247 0.000 0.334 10 Y C -0.384 175.477 175.900 -0.065 0.000 1.182 10 Y CA -1.233 56.973 58.100 0.177 0.000 1.102 10 Y CB 0.460 39.016 38.460 0.160 0.000 1.343 10 Y HN 0.558 nan 8.280 nan 0.000 0.463 11 S N 2.000 117.778 115.700 0.129 0.000 2.592 11 S HA 0.340 4.662 4.470 -0.246 0.000 0.271 11 S C 0.966 175.577 174.600 0.017 0.000 1.326 11 S CA -0.393 57.798 58.200 -0.015 0.000 1.024 11 S CB 1.917 65.281 63.200 0.274 0.000 0.921 11 S HN 1.002 nan 8.310 nan 0.000 0.527 12 R N 0.674 121.106 120.500 -0.113 0.000 2.092 12 R HA -0.022 4.171 4.340 -0.246 0.000 0.231 12 R C -0.173 175.885 176.300 -0.404 0.000 1.119 12 R CA 1.160 57.106 56.100 -0.257 0.000 0.970 12 R CB -0.077 29.997 30.300 -0.376 0.000 0.864 12 R HN 0.842 nan 8.270 nan 0.000 0.440 13 H N -0.979 118.137 119.070 0.077 0.000 2.771 13 H HA 0.386 4.795 4.556 -0.245 0.000 0.367 13 H C -2.476 172.924 175.328 0.121 0.000 1.172 13 H CA -2.547 53.547 56.048 0.078 0.000 1.186 13 H CB 1.688 31.474 29.762 0.041 0.000 1.790 13 H HN 0.006 nan 8.280 nan 0.000 0.556 14 P HA 0.038 nan 4.420 nan 0.000 0.271 14 P C -2.436 174.979 177.300 0.191 0.000 1.226 14 P CA -1.067 62.150 63.100 0.195 0.000 0.765 14 P CB -0.099 31.682 31.700 0.135 0.000 0.835 15 P HA 0.094 nan 4.420 nan 0.000 0.268 15 P C -0.568 176.802 177.300 0.116 0.000 1.204 15 P CA 0.351 63.582 63.100 0.218 0.000 0.768 15 P CB 0.833 32.770 31.700 0.394 0.000 0.842 16 E N 2.255 122.486 120.200 0.051 0.000 2.275 16 E HA 0.205 4.408 4.350 -0.246 0.000 0.270 16 E C -0.681 175.918 176.600 -0.002 0.000 0.882 16 E CA -0.773 55.643 56.400 0.028 0.000 0.758 16 E CB 1.010 30.716 29.700 0.011 0.000 1.195 16 E HN 0.319 nan 8.360 nan 0.000 0.419 17 N N 2.517 121.228 118.700 0.018 0.000 2.294 17 N HA 0.070 4.662 4.740 -0.246 0.000 0.263 17 N C 0.789 176.289 175.510 -0.016 0.000 1.281 17 N CA 1.403 54.459 53.050 0.010 0.000 0.846 17 N CB 0.440 38.945 38.487 0.029 0.000 1.061 17 N HN 0.845 nan 8.380 nan 0.000 0.478 18 G N 1.649 110.426 108.800 -0.037 0.000 2.284 18 G HA2 -0.310 3.503 3.960 -0.246 0.000 0.230 18 G HA3 -0.310 3.503 3.960 -0.246 0.000 0.230 18 G C 0.177 175.040 174.900 -0.062 0.000 1.021 18 G CA -0.214 44.863 45.100 -0.038 0.000 0.619 18 G HN 0.569 nan 8.290 nan 0.000 0.510 19 K N 2.148 122.501 120.400 -0.078 0.000 2.285 19 K HA 0.477 4.649 4.320 -0.246 0.000 0.286 19 K C -2.313 174.205 176.600 -0.136 0.000 1.072 19 K CA -1.948 54.288 56.287 -0.086 0.000 0.913 19 K CB 1.077 33.538 32.500 -0.065 0.000 1.067 19 K HN 0.072 nan 8.250 nan 0.000 0.479 20 P HA 0.008 nan 4.420 nan 0.000 0.267 20 P C -0.713 176.521 177.300 -0.111 0.000 1.201 20 P CA 0.081 63.107 63.100 -0.123 0.000 0.775 20 P CB 0.524 32.188 31.700 -0.060 0.000 0.854 21 N N 0.708 119.347 118.700 -0.101 0.000 3.179 21 N HA 0.443 5.035 4.740 -0.246 0.000 0.250 21 N C -1.919 173.665 175.510 0.124 0.000 1.507 21 N CA -0.334 52.725 53.050 0.014 0.000 0.883 21 N CB 0.729 39.175 38.487 -0.068 0.000 1.435 21 N HN -0.012 nan 8.380 nan 0.000 0.532 22 I N 1.410 122.068 120.570 0.147 0.000 2.509 22 I HA 0.464 4.487 4.170 -0.246 0.000 0.293 22 I C -0.575 175.485 176.117 -0.094 0.000 1.020 22 I CA -0.623 60.715 61.300 0.062 0.000 1.088 22 I CB 1.486 39.460 38.000 -0.044 0.000 1.267 22 I HN 0.442 nan 8.210 nan 0.000 0.430 23 L N 7.014 128.023 121.223 -0.357 0.000 2.309 23 L HA 0.586 4.779 4.340 -0.246 0.000 0.282 23 L C -0.745 175.796 176.870 -0.548 0.000 1.036 23 L CA 0.028 54.372 54.840 -0.826 0.000 0.806 23 L CB 0.826 41.976 42.059 -1.514 0.000 1.220 23 L HN 0.479 nan 8.230 nan 0.000 0.429 24 N N 2.904 121.194 118.700 -0.683 0.000 2.321 24 N HA 0.376 4.969 4.740 -0.246 0.000 0.299 24 N C -1.477 173.776 175.510 -0.429 0.000 1.048 24 N CA -0.306 52.388 53.050 -0.594 0.000 0.836 24 N CB 1.816 39.721 38.487 -0.970 0.000 1.269 24 N HN 0.644 nan 8.380 nan 0.000 0.486 25 c N 4.297 122.809 118.600 -0.147 0.000 2.293 25 c HA 0.480 4.902 4.570 -0.246 0.000 0.323 25 c C -0.985 173.209 174.090 0.172 0.000 1.240 25 c CA -0.711 55.623 56.329 0.008 0.000 1.497 25 c CB -1.479 41.018 42.510 -0.022 0.000 2.171 25 c HN 0.651 nan 8.230 nan 0.000 0.465 26 Y N 5.928 126.318 120.300 0.150 0.000 2.328 26 Y HA 0.692 5.096 4.550 -0.244 0.000 0.337 26 Y C -0.773 175.240 175.900 0.188 0.000 0.966 26 Y CA -0.647 57.579 58.100 0.211 0.000 1.136 26 Y CB 1.285 39.946 38.460 0.335 0.000 1.170 26 Y HN 0.537 nan 8.280 nan 0.000 0.470 27 V N 5.981 125.812 119.914 -0.137 0.000 2.540 27 V HA 0.729 4.702 4.120 -0.246 0.000 0.302 27 V C -0.315 175.788 176.094 0.016 0.000 1.035 27 V CA -0.399 61.859 62.300 -0.069 0.000 0.873 27 V CB 1.626 33.432 31.823 -0.029 0.000 0.992 27 V HN 0.893 nan 8.190 nan 0.000 0.428 28 T N 0.445 115.041 114.554 0.070 0.000 2.787 28 T HA 0.545 4.747 4.350 -0.246 0.000 0.297 28 T C -0.497 174.308 174.700 0.175 0.000 1.221 28 T CA -0.605 61.540 62.100 0.076 0.000 1.006 28 T CB 1.946 70.721 68.868 -0.155 0.000 1.328 28 T HN 0.463 nan 8.240 nan 0.000 0.509 29 Q N -0.783 119.069 119.800 0.086 0.000 2.494 29 Q HA -0.148 4.045 4.340 -0.246 0.000 0.266 29 Q C -0.385 175.705 176.000 0.151 0.000 1.053 29 Q CA 0.948 56.803 55.803 0.086 0.000 1.029 29 Q CB -2.700 26.084 28.738 0.077 0.000 1.423 29 Q HN 0.838 nan 8.270 nan 0.000 0.516 30 F N -1.435 118.563 119.950 0.080 0.000 2.470 30 F HA 0.819 5.202 4.527 -0.241 0.000 0.329 30 F C 0.077 176.034 175.800 0.261 0.000 1.072 30 F CA -1.277 56.737 58.000 0.022 0.000 0.989 30 F CB 1.400 40.216 39.000 -0.306 0.000 1.193 30 F HN 0.038 nan 8.300 nan 0.000 0.481 31 H N 1.309 120.593 119.070 0.357 0.000 3.085 31 H HA 0.437 4.859 4.556 -0.224 0.000 0.356 31 H C -2.984 172.627 175.328 0.472 0.000 1.178 31 H CA -1.738 54.548 56.048 0.396 0.000 1.214 31 H CB 2.862 32.782 29.762 0.263 0.000 1.881 31 H HN 0.503 nan 8.280 nan 0.000 0.538 32 P HA 0.134 nan 4.420 nan 0.000 0.276 32 P C -2.354 174.902 177.300 -0.073 0.000 1.261 32 P CA -1.438 61.493 63.100 -0.281 0.000 0.800 32 P CB 0.930 32.573 31.700 -0.095 0.000 1.066 33 P HA -0.068 nan 4.420 nan 0.000 0.229 33 P C 0.490 177.770 177.300 -0.034 0.000 1.160 33 P CA 0.981 63.719 63.100 -0.602 0.000 0.777 33 P CB -0.383 30.330 31.700 -1.645 0.000 0.814 34 H N 0.944 119.950 119.070 -0.108 0.000 3.046 34 H HA 0.362 4.769 4.556 -0.248 0.000 0.303 34 H C -0.288 175.050 175.328 0.017 0.000 1.002 34 H CA 0.317 56.330 56.048 -0.059 0.000 1.460 34 H CB -0.578 29.126 29.762 -0.097 0.000 1.493 34 H HN -0.002 nan 8.280 nan 0.000 0.559 35 I N 3.558 123.815 120.570 -0.521 0.000 2.918 35 I HA 0.281 4.303 4.170 -0.246 0.000 0.301 35 I C -1.384 174.464 176.117 -0.448 0.000 1.312 35 I CA -0.780 60.244 61.300 -0.459 0.000 1.007 35 I CB 1.944 39.654 38.000 -0.482 0.000 1.281 35 I HN 0.721 nan 8.210 nan 0.000 0.440 36 E N 6.992 126.991 120.200 -0.335 0.000 2.199 36 E HA 0.526 4.729 4.350 -0.246 0.000 0.265 36 E C -1.740 174.759 176.600 -0.168 0.000 0.882 36 E CA -0.618 55.658 56.400 -0.207 0.000 0.759 36 E CB 1.517 31.122 29.700 -0.158 0.000 1.148 36 E HN 0.482 nan 8.360 nan 0.000 0.412 37 I N 3.813 124.304 120.570 -0.131 0.000 2.410 37 I HA 0.269 4.291 4.170 -0.246 0.000 0.286 37 I C -0.413 175.654 176.117 -0.084 0.000 1.009 37 I CA -0.927 60.305 61.300 -0.113 0.000 1.111 37 I CB 1.596 39.533 38.000 -0.104 0.000 1.262 37 I HN 0.447 nan 8.210 nan 0.000 0.443 38 Q N 5.421 125.174 119.800 -0.078 0.000 2.226 38 Q HA 0.655 4.847 4.340 -0.246 0.000 0.256 38 Q C -0.843 175.120 176.000 -0.063 0.000 0.962 38 Q CA -0.235 55.530 55.803 -0.064 0.000 0.887 38 Q CB 2.469 31.172 28.738 -0.058 0.000 1.282 38 Q HN 0.542 nan 8.270 nan 0.000 0.449 39 M N 2.517 122.086 119.600 -0.053 0.000 2.393 39 M HA 0.500 4.832 4.480 -0.246 0.000 0.316 39 M C -1.208 175.079 176.300 -0.021 0.000 1.087 39 M CA -0.595 54.679 55.300 -0.044 0.000 0.937 39 M CB 1.456 34.022 32.600 -0.056 0.000 1.668 39 M HN 0.353 nan 8.290 nan 0.000 0.438 40 L N 2.451 123.668 121.223 -0.011 0.000 2.346 40 L HA 0.602 4.795 4.340 -0.246 0.000 0.274 40 L C -0.348 176.512 176.870 -0.017 0.000 1.007 40 L CA -0.711 54.118 54.840 -0.018 0.000 0.818 40 L CB 1.914 43.943 42.059 -0.050 0.000 1.284 40 L HN 0.602 nan 8.230 nan 0.000 0.424 41 K N 3.166 123.520 120.400 -0.077 0.000 2.339 41 K HA 0.273 4.445 4.320 -0.246 0.000 0.264 41 K C -0.658 175.844 176.600 -0.163 0.000 0.986 41 K CA -0.546 55.586 56.287 -0.259 0.000 0.866 41 K CB 0.649 33.020 32.500 -0.215 0.000 1.103 41 K HN 0.660 nan 8.250 nan 0.000 0.441 42 N N 3.387 121.994 118.700 -0.155 0.000 2.650 42 N HA -0.210 4.382 4.740 -0.246 0.000 0.272 42 N C 0.471 175.969 175.510 -0.019 0.000 1.058 42 N CA 1.355 54.375 53.050 -0.051 0.000 0.765 42 N CB -1.318 37.137 38.487 -0.052 0.000 0.902 42 N HN 1.102 nan 8.380 nan 0.000 0.551 43 G N -0.718 108.079 108.800 -0.004 0.000 2.244 43 G HA2 -0.379 3.434 3.960 -0.246 0.000 0.274 43 G HA3 -0.379 3.434 3.960 -0.246 0.000 0.274 43 G C 0.073 174.963 174.900 -0.017 0.000 1.002 43 G CA 1.179 46.276 45.100 -0.005 0.000 0.740 43 G HN 0.723 nan 8.290 nan 0.000 0.516 44 K N 0.173 120.558 120.400 -0.026 0.000 2.358 44 K HA 0.436 4.609 4.320 -0.246 0.000 0.260 44 K C 0.597 177.184 176.600 -0.022 0.000 0.956 44 K CA -0.952 55.322 56.287 -0.021 0.000 0.834 44 K CB 0.803 33.293 32.500 -0.017 0.000 1.102 44 K HN 0.206 nan 8.250 nan 0.000 0.431 45 K N 4.871 125.258 120.400 -0.021 0.000 2.511 45 K HA -0.018 4.154 4.320 -0.246 0.000 0.280 45 K C -0.626 175.967 176.600 -0.011 0.000 1.008 45 K CA 0.258 56.532 56.287 -0.020 0.000 1.050 45 K CB 0.252 32.739 32.500 -0.022 0.000 0.889 45 K HN 0.497 nan 8.250 nan 0.000 0.484 46 I N 7.722 128.288 120.570 -0.006 0.000 2.371 46 I HA 0.218 4.240 4.170 -0.246 0.000 0.290 46 I C -1.807 174.306 176.117 -0.006 0.000 1.028 46 I CA -2.351 58.952 61.300 0.006 0.000 1.345 46 I CB 1.185 39.199 38.000 0.023 0.000 1.407 46 I HN 0.710 nan 8.210 nan 0.000 0.501 47 P HA 0.247 nan 4.420 nan 0.000 0.284 47 P C -1.376 175.916 177.300 -0.012 0.000 1.292 47 P CA -0.899 62.195 63.100 -0.010 0.000 0.800 47 P CB 0.336 32.032 31.700 -0.006 0.000 1.188 48 K N -1.990 118.398 120.400 -0.020 0.000 4.838 48 K HA -0.067 4.106 4.320 -0.246 0.000 0.300 48 K C -0.956 175.615 176.600 -0.049 0.000 0.861 48 K CA 0.134 56.403 56.287 -0.030 0.000 0.929 48 K CB -2.623 29.868 32.500 -0.016 0.000 1.772 48 K HN 0.094 nan 8.250 nan 0.000 0.422 49 V N 1.880 121.750 119.914 -0.073 0.000 2.417 49 V HA 0.183 4.155 4.120 -0.246 0.000 0.291 49 V C 0.567 176.558 176.094 -0.172 0.000 1.024 49 V CA -0.681 61.548 62.300 -0.118 0.000 0.861 49 V CB 1.654 33.419 31.823 -0.097 0.000 0.985 49 V HN 0.509 nan 8.190 nan 0.000 0.436 50 E N 4.296 124.304 120.200 -0.320 0.000 2.331 50 E HA 0.397 4.599 4.350 -0.246 0.000 0.272 50 E C -0.972 175.437 176.600 -0.319 0.000 1.036 50 E CA -0.488 55.685 56.400 -0.378 0.000 0.864 50 E CB 1.169 30.493 29.700 -0.627 0.000 1.035 50 E HN 0.416 nan 8.360 nan 0.000 0.408 51 M N 2.059 121.571 119.600 -0.147 0.000 2.311 51 M HA 0.176 4.508 4.480 -0.246 0.000 0.325 51 M C 0.240 176.549 176.300 0.016 0.000 1.061 51 M CA -0.698 54.573 55.300 -0.048 0.000 0.957 51 M CB 1.418 34.005 32.600 -0.021 0.000 1.646 51 M HN 0.442 nan 8.290 nan 0.000 0.434 52 S N 1.582 117.333 115.700 0.085 0.000 2.606 52 S HA 0.270 4.592 4.470 -0.246 0.000 0.257 52 S C -0.104 174.543 174.600 0.079 0.000 1.327 52 S CA -0.580 57.685 58.200 0.108 0.000 0.984 52 S CB 0.666 63.962 63.200 0.160 0.000 0.941 52 S HN 0.612 nan 8.310 nan 0.000 0.576 53 D N 0.508 120.949 120.400 0.070 0.000 2.357 53 D HA 0.173 4.666 4.640 -0.246 0.000 0.242 53 D C -0.037 176.291 176.300 0.047 0.000 1.153 53 D CA 0.061 54.092 54.000 0.052 0.000 0.918 53 D CB 0.564 41.389 40.800 0.042 0.000 1.181 53 D HN 0.573 nan 8.370 nan 0.000 0.435 54 M N 0.707 120.335 119.600 0.046 0.000 2.274 54 M HA 0.174 4.506 4.480 -0.246 0.000 0.344 54 M C -0.570 175.719 176.300 -0.017 0.000 1.161 54 M CA 0.267 55.591 55.300 0.040 0.000 1.126 54 M CB 0.672 33.327 32.600 0.092 0.000 1.522 54 M HN 0.180 nan 8.290 nan 0.000 0.461 55 S N 2.932 118.494 115.700 -0.231 0.000 2.595 55 S HA 0.725 5.048 4.470 -0.246 0.000 0.281 55 S C -1.204 173.094 174.600 -0.502 0.000 1.117 55 S CA -0.757 57.193 58.200 -0.417 0.000 0.873 55 S CB 1.450 64.292 63.200 -0.596 0.000 1.108 55 S HN 0.594 nan 8.310 nan 0.000 0.477 56 F N 0.215 119.921 119.950 -0.406 0.000 2.523 56 F HA 0.903 5.300 4.527 -0.217 0.000 0.329 56 F C 0.377 176.105 175.800 -0.120 0.000 1.061 56 F CA -0.895 56.813 58.000 -0.487 0.000 0.967 56 F CB 0.788 39.261 39.000 -0.878 0.000 1.218 56 F HN 0.596 nan 8.300 nan 0.000 0.480 57 S N 0.537 116.345 115.700 0.180 0.000 2.748 57 S HA 0.443 4.766 4.470 -0.246 0.000 0.299 57 S C 0.603 175.186 174.600 -0.029 0.000 1.119 57 S CA -0.853 57.409 58.200 0.103 0.000 0.997 57 S CB 1.287 64.547 63.200 0.099 0.000 1.223 57 S HN 0.746 nan 8.310 nan 0.000 0.541 58 K N 0.840 121.163 120.400 -0.129 0.000 2.209 58 K HA -0.081 4.092 4.320 -0.246 0.000 0.204 58 K C 0.916 177.255 176.600 -0.435 0.000 1.048 58 K CA 1.456 57.575 56.287 -0.280 0.000 0.940 58 K CB -0.386 31.993 32.500 -0.202 0.000 0.729 58 K HN 0.753 nan 8.250 nan 0.000 0.451 59 D N -0.978 119.276 120.400 -0.244 0.000 2.324 59 D HA -0.143 4.349 4.640 -0.246 0.000 0.235 59 D C -0.145 176.108 176.300 -0.078 0.000 1.095 59 D CA 0.000 53.888 54.000 -0.187 0.000 0.871 59 D CB -0.505 40.271 40.800 -0.040 0.000 0.906 59 D HN 0.373 nan 8.370 nan 0.000 0.522 60 W N 0.110 121.387 121.300 -0.038 0.000 1.839 60 W HA -0.300 4.334 4.660 -0.043 0.000 0.248 60 W C 0.536 176.864 176.519 -0.319 0.000 0.999 60 W CA 0.549 57.761 57.345 -0.222 0.000 0.444 60 W CB -2.381 26.912 29.460 -0.280 0.000 2.008 60 W HN 0.215 nan 8.180 nan 0.000 1.324 61 S N 0.723 116.431 115.700 0.013 0.000 2.580 61 S HA 0.613 4.935 4.470 -0.246 0.000 0.274 61 S C -0.234 174.238 174.600 -0.213 0.000 1.329 61 S CA -0.658 57.527 58.200 -0.025 0.000 1.036 61 S CB 0.922 64.147 63.200 0.042 0.000 0.919 61 S HN 0.070 nan 8.310 nan 0.000 0.515 62 F N 1.602 121.374 119.950 -0.296 0.000 2.380 62 F HA 0.615 4.991 4.527 -0.252 0.000 0.321 62 F C 0.217 175.649 175.800 -0.613 0.000 1.103 62 F CA -0.494 57.179 58.000 -0.544 0.000 1.067 62 F CB 0.983 39.448 39.000 -0.892 0.000 1.265 62 F HN 0.795 nan 8.300 nan 0.000 0.517 63 Y N 0.512 120.735 120.300 -0.130 0.000 2.581 63 Y HA 0.784 5.185 4.550 -0.248 0.000 0.337 63 Y C -1.667 174.340 175.900 0.178 0.000 1.108 63 Y CA -1.740 56.363 58.100 0.004 0.000 1.033 63 Y CB 1.466 39.895 38.460 -0.051 0.000 1.318 63 Y HN 0.666 nan 8.280 nan 0.000 0.459 64 I N 2.667 123.481 120.570 0.406 0.000 2.984 64 I HA 0.624 4.646 4.170 -0.246 0.000 0.303 64 I C -2.383 173.951 176.117 0.363 0.000 1.381 64 I CA -1.230 60.268 61.300 0.330 0.000 0.988 64 I CB 2.417 40.580 38.000 0.271 0.000 1.307 64 I HN 0.865 nan 8.210 nan 0.000 0.460 65 L N 6.330 127.756 121.223 0.338 0.000 2.342 65 L HA 0.889 5.082 4.340 -0.246 0.000 0.276 65 L C -0.804 176.196 176.870 0.217 0.000 0.997 65 L CA -0.009 55.038 54.840 0.344 0.000 0.838 65 L CB 1.249 43.537 42.059 0.381 0.000 1.224 65 L HN 0.679 nan 8.230 nan 0.000 0.416 66 A N 3.772 126.675 122.820 0.138 0.000 2.306 66 A HA 0.795 4.968 4.320 -0.246 0.000 0.314 66 A C -0.941 176.667 177.584 0.041 0.000 1.164 66 A CA -0.018 52.033 52.037 0.025 0.000 0.822 66 A CB 0.250 19.239 19.000 -0.019 0.000 1.130 66 A HN 1.053 nan 8.150 nan 0.000 0.496 67 H N -1.563 117.465 119.070 -0.070 0.000 2.981 67 H HA 0.862 5.270 4.556 -0.246 0.000 0.327 67 H C -0.790 174.475 175.328 -0.105 0.000 1.342 67 H CA -0.183 55.788 56.048 -0.128 0.000 1.123 67 H CB 1.447 31.130 29.762 -0.131 0.000 1.851 67 H HN 0.643 nan 8.280 nan 0.000 0.531 68 T N -0.093 114.463 114.554 0.003 0.000 2.840 68 T HA 0.265 4.468 4.350 -0.246 0.000 0.317 68 T C -1.454 173.267 174.700 0.034 0.000 1.401 68 T CA -0.818 61.271 62.100 -0.019 0.000 1.028 68 T CB 1.600 70.429 68.868 -0.066 0.000 1.317 68 T HN 0.729 nan 8.240 nan 0.000 0.495 69 E N 1.806 122.049 120.200 0.070 0.000 2.289 69 E HA 0.543 4.746 4.350 -0.246 0.000 0.278 69 E C -0.819 175.882 176.600 0.168 0.000 1.032 69 E CA -0.373 56.091 56.400 0.107 0.000 0.854 69 E CB 0.658 30.405 29.700 0.078 0.000 1.046 69 E HN 0.402 nan 8.360 nan 0.000 0.409 70 F N -0.619 119.240 119.950 -0.152 0.000 2.626 70 F HA 0.587 4.967 4.527 -0.245 0.000 0.311 70 F C -1.099 174.616 175.800 -0.143 0.000 1.088 70 F CA -1.216 56.675 58.000 -0.181 0.000 0.949 70 F CB 1.324 40.029 39.000 -0.491 0.000 1.322 70 F HN 0.084 nan 8.300 nan 0.000 0.461 71 T N 3.804 118.135 114.554 -0.372 0.000 2.809 71 T HA 0.549 4.752 4.350 -0.246 0.000 0.284 71 T C -2.862 171.561 174.700 -0.463 0.000 0.992 71 T CA -1.187 60.635 62.100 -0.464 0.000 0.957 71 T CB 1.589 70.362 68.868 -0.159 0.000 0.942 71 T HN 0.395 nan 8.240 nan 0.000 0.439 72 P HA 0.416 nan 4.420 nan 0.000 0.274 72 P C -0.231 177.092 177.300 0.039 0.000 1.231 72 P CA -0.352 62.643 63.100 -0.175 0.000 0.790 72 P CB 0.677 32.338 31.700 -0.065 0.000 0.951 73 T N -2.518 112.146 114.554 0.184 0.000 2.804 73 T HA 0.330 4.533 4.350 -0.246 0.000 0.290 73 T C 0.885 175.670 174.700 0.142 0.000 1.099 73 T CA -0.622 61.556 62.100 0.130 0.000 1.011 73 T CB 1.189 70.130 68.868 0.121 0.000 1.291 73 T HN 0.146 nan 8.240 nan 0.000 0.523 74 E N 0.630 120.884 120.200 0.090 0.000 2.077 74 E HA -0.091 4.112 4.350 -0.246 0.000 0.193 74 E C 2.153 178.804 176.600 0.084 0.000 0.989 74 E CA 2.260 58.703 56.400 0.073 0.000 0.800 74 E CB -0.429 29.297 29.700 0.043 0.000 0.746 74 E HN 0.908 nan 8.360 nan 0.000 0.452 75 T N -1.780 112.826 114.554 0.087 0.000 3.015 75 T HA 0.051 4.253 4.350 -0.246 0.000 0.250 75 T C 0.645 175.397 174.700 0.088 0.000 1.057 75 T CA -0.368 61.775 62.100 0.070 0.000 1.066 75 T CB 0.221 69.115 68.868 0.042 0.000 0.959 75 T HN -0.198 nan 8.240 nan 0.000 0.488 76 D N 3.484 123.962 120.400 0.130 0.000 2.423 76 D HA 0.283 4.775 4.640 -0.246 0.000 0.238 76 D C 0.466 176.855 176.300 0.149 0.000 1.142 76 D CA 0.614 54.673 54.000 0.098 0.000 0.884 76 D CB 1.368 42.248 40.800 0.134 0.000 1.199 76 D HN 0.553 nan 8.370 nan 0.000 0.438 77 T N -0.974 113.587 114.554 0.012 0.000 2.908 77 T HA 0.630 4.832 4.350 -0.246 0.000 0.290 77 T C -0.883 173.789 174.700 -0.048 0.000 1.034 77 T CA -0.756 61.432 62.100 0.146 0.000 1.010 77 T CB 0.985 69.950 68.868 0.162 0.000 1.068 77 T HN 0.232 nan 8.240 nan 0.000 0.481 78 Y N 0.142 120.668 120.300 0.376 0.000 2.462 78 Y HA 0.738 5.141 4.550 -0.246 0.000 0.346 78 Y C 0.207 176.244 175.900 0.228 0.000 0.976 78 Y CA -0.779 57.465 58.100 0.240 0.000 1.044 78 Y CB 2.524 41.065 38.460 0.135 0.000 1.230 78 Y HN 1.212 nan 8.280 nan 0.000 0.455 79 A N 1.046 123.978 122.820 0.186 0.000 2.587 79 A HA 0.716 4.889 4.320 -0.246 0.000 0.293 79 A C -1.804 175.765 177.584 -0.026 0.000 1.087 79 A CA -0.733 51.311 52.037 0.012 0.000 0.692 79 A CB 1.253 20.086 19.000 -0.279 0.000 1.291 79 A HN 0.831 nan 8.150 nan 0.000 0.407 80 c N 0.813 119.379 118.600 -0.055 0.000 2.417 80 c HA 0.874 5.297 4.570 -0.246 0.000 0.324 80 c C -0.068 173.970 174.090 -0.087 0.000 1.240 80 c CA -0.465 55.828 56.329 -0.060 0.000 1.632 80 c CB 0.668 43.158 42.510 -0.034 0.000 2.241 80 c HN 0.950 nan 8.230 nan 0.000 0.499 81 R N 4.534 124.982 120.500 -0.086 0.000 2.439 81 R HA 0.772 4.965 4.340 -0.246 0.000 0.310 81 R C -1.858 174.390 176.300 -0.087 0.000 0.955 81 R CA -0.350 55.696 56.100 -0.090 0.000 0.853 81 R CB 1.498 31.744 30.300 -0.089 0.000 1.171 81 R HN 0.636 nan 8.270 nan 0.000 0.449 82 V N 4.241 124.101 119.914 -0.090 0.000 2.495 82 V HA 0.394 4.366 4.120 -0.246 0.000 0.298 82 V C -0.650 175.387 176.094 -0.094 0.000 1.031 82 V CA -0.777 61.455 62.300 -0.114 0.000 0.871 82 V CB 1.822 33.559 31.823 -0.145 0.000 0.988 82 V HN 0.643 nan 8.190 nan 0.000 0.432 83 K N 3.894 124.232 120.400 -0.102 0.000 2.274 83 K HA 0.556 4.728 4.320 -0.246 0.000 0.262 83 K C -0.953 175.611 176.600 -0.061 0.000 0.961 83 K CA -0.361 55.881 56.287 -0.075 0.000 0.833 83 K CB 0.671 33.123 32.500 -0.081 0.000 1.102 83 K HN 0.852 nan 8.250 nan 0.000 0.436 84 H N 2.653 121.634 119.070 -0.149 0.000 2.974 84 H HA 0.143 4.549 4.556 -0.250 0.000 0.366 84 H C -0.385 174.899 175.328 -0.072 0.000 1.155 84 H CA -0.519 55.435 56.048 -0.155 0.000 1.186 84 H CB 1.758 31.409 29.762 -0.186 0.000 1.799 84 H HN 0.731 nan 8.280 nan 0.000 0.541 85 D N 1.747 121.747 120.400 -0.666 0.000 2.220 85 D HA -0.224 4.268 4.640 -0.246 0.000 0.198 85 D C 1.677 177.888 176.300 -0.148 0.000 1.001 85 D CA 1.864 55.631 54.000 -0.389 0.000 0.875 85 D CB -0.201 40.341 40.800 -0.430 0.000 0.921 85 D HN 0.430 nan 8.370 nan 0.000 0.454 86 S N -1.377 114.346 115.700 0.037 0.000 2.671 86 S HA 0.152 4.475 4.470 -0.246 0.000 0.220 86 S C 0.519 175.202 174.600 0.138 0.000 0.951 86 S CA -0.440 57.874 58.200 0.190 0.000 0.932 86 S CB -0.339 63.074 63.200 0.355 0.000 0.777 86 S HN 0.097 nan 8.310 nan 0.000 0.508 87 M N 0.449 120.105 119.600 0.093 0.000 2.326 87 M HA 0.522 4.855 4.480 -0.246 0.000 0.292 87 M C 0.708 177.023 176.300 0.025 0.000 1.081 87 M CA -0.472 54.864 55.300 0.059 0.000 0.919 87 M CB 2.203 34.840 32.600 0.060 0.000 1.634 87 M HN 0.095 nan 8.290 nan 0.000 0.451 88 A N 1.925 124.756 122.820 0.019 0.000 1.929 88 A HA 0.024 4.197 4.320 -0.246 0.000 0.216 88 A C 0.244 177.829 177.584 0.002 0.000 1.176 88 A CA 1.386 53.428 52.037 0.008 0.000 0.628 88 A CB -0.111 18.895 19.000 0.010 0.000 0.816 88 A HN 0.793 nan 8.150 nan 0.000 0.444 89 E N -0.911 119.291 120.200 0.003 0.000 2.336 89 E HA 0.563 4.766 4.350 -0.246 0.000 0.267 89 E C -2.966 173.629 176.600 -0.008 0.000 0.906 89 E CA -2.657 53.741 56.400 -0.004 0.000 0.781 89 E CB 0.272 29.972 29.700 -0.001 0.000 1.261 89 E HN -0.024 nan 8.360 nan 0.000 0.436 90 P HA 0.145 nan 4.420 nan 0.000 0.271 90 P C -0.922 176.360 177.300 -0.031 0.000 1.218 90 P CA -0.505 62.576 63.100 -0.031 0.000 0.780 90 P CB 0.476 32.151 31.700 -0.040 0.000 0.901 91 K N 1.640 122.017 120.400 -0.038 0.000 2.263 91 K HA 0.402 4.574 4.320 -0.246 0.000 0.272 91 K C -0.745 175.822 176.600 -0.055 0.000 1.033 91 K CA -0.152 56.114 56.287 -0.034 0.000 0.884 91 K CB 0.149 32.634 32.500 -0.025 0.000 1.107 91 K HN 0.328 nan 8.250 nan 0.000 0.460 92 T N 2.984 117.497 114.554 -0.068 0.000 2.795 92 T HA 0.462 4.665 4.350 -0.246 0.000 0.282 92 T C -0.808 173.829 174.700 -0.105 0.000 0.980 92 T CA -0.668 61.358 62.100 -0.124 0.000 1.012 92 T CB 1.200 69.945 68.868 -0.204 0.000 0.936 92 T HN 0.236 nan 8.240 nan 0.000 0.457 93 V N 3.391 123.249 119.914 -0.093 0.000 2.604 93 V HA 0.416 4.389 4.120 -0.246 0.000 0.305 93 V C -1.008 175.089 176.094 0.004 0.000 1.043 93 V CA -1.024 61.276 62.300 -0.001 0.000 0.888 93 V CB 1.535 33.399 31.823 0.069 0.000 0.995 93 V HN 0.826 nan 8.190 nan 0.000 0.429 94 Y N 1.916 122.281 120.300 0.109 0.000 2.316 94 Y HA 0.335 4.738 4.550 -0.245 0.000 0.324 94 Y C 0.002 176.039 175.900 0.228 0.000 1.267 94 Y CA 0.060 58.249 58.100 0.149 0.000 1.311 94 Y CB 1.114 39.637 38.460 0.104 0.000 1.267 94 Y HN 0.744 nan 8.280 nan 0.000 0.516 95 W N 3.801 125.263 121.300 0.271 0.000 2.316 95 W HA 0.315 4.827 4.660 -0.246 0.000 0.321 95 W C -1.147 175.482 176.519 0.183 0.000 1.203 95 W CA -0.840 56.612 57.345 0.179 0.000 1.214 95 W CB 0.826 30.360 29.460 0.123 0.000 1.169 95 W HN 0.379 nan 8.180 nan 0.000 0.561 96 D N 4.634 124.777 120.400 -0.429 0.000 2.620 96 D HA 0.166 4.659 4.640 -0.246 0.000 0.252 96 D C 1.083 176.902 176.300 -0.801 0.000 1.207 96 D CA -0.579 53.106 54.000 -0.524 0.000 0.884 96 D CB 1.348 42.043 40.800 -0.174 0.000 1.262 96 D HN 0.641 nan 8.370 nan 0.000 0.552 97 R N 2.190 122.087 120.500 -1.005 0.000 2.193 97 R HA -0.062 4.131 4.340 -0.246 0.000 0.229 97 R C 0.204 176.373 176.300 -0.218 0.000 1.110 97 R CA 0.994 56.657 56.100 -0.729 0.000 0.988 97 R CB -0.022 29.954 30.300 -0.541 0.000 0.871 97 R HN 0.175 nan 8.270 nan 0.000 0.458 98 D N 0.113 120.398 120.400 -0.191 0.000 2.347 98 D HA 0.091 4.583 4.640 -0.246 0.000 0.213 98 D C 0.679 176.962 176.300 -0.028 0.000 0.985 98 D CA 0.875 54.830 54.000 -0.075 0.000 0.879 98 D CB 0.198 40.955 40.800 -0.072 0.000 0.919 98 D HN 0.304 nan 8.370 nan 0.000 0.526 99 M N 0.000 119.585 119.600 -0.026 0.000 2.572 99 M HA 0.000 4.332 4.480 -0.246 0.000 0.227 99 M CA 0.000 55.320 55.300 0.033 0.000 0.988 99 M CB 0.000 32.614 32.600 0.023 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411