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 1vac_1_B 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 0.000 176.185 176.117 0.114 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 37.940 38.000 -0.100 0.000 1.214 2 Q N 3.758 123.637 119.800 0.132 0.000 2.304 2 Q HA 0.627 4.967 4.340 -0.000 0.000 0.270 2 Q C -1.665 174.459 176.000 0.207 0.000 1.035 2 Q CA -0.673 55.257 55.803 0.212 0.000 0.781 2 Q CB 2.530 31.358 28.738 0.150 0.000 1.261 2 Q HN 0.562 nan 8.270 nan 0.000 0.444 3 K N 1.927 122.503 120.400 0.293 0.000 2.371 3 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 3 K C -1.106 175.639 176.600 0.242 0.000 0.934 3 K CA -0.873 55.550 56.287 0.226 0.000 0.798 3 K CB 2.248 34.866 32.500 0.198 0.000 1.204 3 K HN 0.469 nan 8.250 nan 0.000 0.427 4 T N 3.797 118.443 114.554 0.154 0.000 2.832 4 T HA 0.221 4.571 4.350 -0.000 0.000 0.296 4 T C -2.371 172.349 174.700 0.033 0.000 0.968 4 T CA -1.337 60.827 62.100 0.107 0.000 1.107 4 T CB 0.693 69.609 68.868 0.081 0.000 0.916 4 T HN 0.241 nan 8.240 nan 0.000 0.517 5 P HA 0.162 nan 4.420 nan 0.000 0.269 5 P C -0.469 176.784 177.300 -0.078 0.000 1.209 5 P CA -0.270 62.763 63.100 -0.112 0.000 0.776 5 P CB 0.468 31.974 31.700 -0.324 0.000 0.876 6 Q N 1.795 121.543 119.800 -0.086 0.000 2.293 6 Q HA 0.536 4.876 4.340 -0.000 0.000 0.261 6 Q C -0.572 175.380 176.000 -0.079 0.000 0.960 6 Q CA -0.515 55.251 55.803 -0.063 0.000 0.882 6 Q CB 1.430 30.132 28.738 -0.060 0.000 1.275 6 Q HN 0.406 nan 8.270 nan 0.000 0.445 7 I N 2.376 122.924 120.570 -0.037 0.000 2.406 7 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 7 I C -0.528 175.622 176.117 0.055 0.000 0.999 7 I CA -0.605 60.681 61.300 -0.022 0.000 1.124 7 I CB 1.690 39.660 38.000 -0.049 0.000 1.289 7 I HN 0.390 nan 8.210 nan 0.000 0.441 8 Q N 5.642 125.518 119.800 0.127 0.000 2.321 8 Q HA 0.631 4.970 4.340 -0.000 0.000 0.270 8 Q C -1.329 174.810 176.000 0.232 0.000 1.032 8 Q CA -0.841 55.111 55.803 0.248 0.000 0.784 8 Q CB 3.356 32.323 28.738 0.382 0.000 1.264 8 Q HN 0.397 nan 8.270 nan 0.000 0.448 9 V N 3.575 123.618 119.914 0.216 0.000 2.459 9 V HA 0.652 4.772 4.120 -0.000 0.000 0.295 9 V C -0.957 175.280 176.094 0.239 0.000 1.029 9 V CA -0.675 61.660 62.300 0.058 0.000 0.874 9 V CB 0.406 32.289 31.823 0.100 0.000 0.985 9 V HN 0.766 nan 8.190 nan 0.000 0.438 10 Y N 1.448 121.751 120.300 0.005 0.000 2.677 10 Y HA 0.766 5.316 4.550 -0.000 0.000 0.334 10 Y C -0.353 175.428 175.900 -0.199 0.000 1.196 10 Y CA -1.159 56.965 58.100 0.041 0.000 1.059 10 Y CB 1.026 39.535 38.460 0.083 0.000 1.315 10 Y HN 0.565 nan 8.280 nan 0.000 0.455 11 S N 0.423 116.180 115.700 0.094 0.000 2.638 11 S HA 0.531 5.001 4.470 -0.000 0.000 0.298 11 S C 0.622 175.285 174.600 0.104 0.000 1.111 11 S CA -0.623 57.552 58.200 -0.041 0.000 1.027 11 S CB 2.278 65.525 63.200 0.078 0.000 1.064 11 S HN 0.961 nan 8.310 nan 0.000 0.525 12 R N 0.886 121.383 120.500 -0.006 0.000 2.066 12 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 12 R C 0.377 176.503 176.300 -0.291 0.000 1.131 12 R CA 1.585 57.582 56.100 -0.171 0.000 0.955 12 R CB -0.559 29.564 30.300 -0.294 0.000 0.851 12 R HN 0.841 nan 8.270 nan 0.000 0.432 13 H N -0.978 118.152 119.070 0.098 0.000 2.710 13 H HA 0.391 4.947 4.556 -0.000 0.000 0.361 13 H C -2.285 173.124 175.328 0.136 0.000 1.175 13 H CA -2.662 53.441 56.048 0.092 0.000 1.206 13 H CB 1.153 30.954 29.762 0.065 0.000 1.750 13 H HN -0.013 nan 8.280 nan 0.000 0.553 14 P HA 0.049 nan 4.420 nan 0.000 0.271 14 P C -2.317 175.119 177.300 0.225 0.000 1.220 14 P CA -1.015 62.214 63.100 0.214 0.000 0.768 14 P CB -0.097 31.689 31.700 0.145 0.000 0.848 15 P HA 0.032 nan 4.420 nan 0.000 0.263 15 P C -0.581 176.803 177.300 0.140 0.000 1.195 15 P CA 0.583 63.845 63.100 0.269 0.000 0.762 15 P CB 0.849 32.843 31.700 0.490 0.000 0.799 16 E N 2.585 122.830 120.200 0.075 0.000 2.216 16 E HA 0.193 4.543 4.350 -0.000 0.000 0.260 16 E C -0.400 176.204 176.600 0.007 0.000 0.880 16 E CA -0.896 55.524 56.400 0.033 0.000 0.765 16 E CB 1.036 30.741 29.700 0.009 0.000 1.174 16 E HN 0.384 nan 8.360 nan 0.000 0.417 17 N N 1.031 119.742 118.700 0.018 0.000 2.357 17 N HA -0.038 4.701 4.740 -0.000 0.000 0.257 17 N C 1.119 176.620 175.510 -0.015 0.000 1.250 17 N CA 1.536 54.591 53.050 0.008 0.000 0.862 17 N CB 0.831 39.331 38.487 0.023 0.000 1.066 17 N HN 0.925 nan 8.380 nan 0.000 0.468 18 G N 1.117 109.898 108.800 -0.032 0.000 2.179 18 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 18 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 18 G C -0.051 174.817 174.900 -0.054 0.000 0.977 18 G CA 0.239 45.319 45.100 -0.034 0.000 0.641 18 G HN 0.550 nan 8.290 nan 0.000 0.533 19 K N 1.078 121.433 120.400 -0.075 0.000 2.206 19 K HA 0.448 4.768 4.320 -0.000 0.000 0.264 19 K C -2.682 173.842 176.600 -0.126 0.000 0.967 19 K CA -1.984 54.253 56.287 -0.084 0.000 0.844 19 K CB 1.984 34.442 32.500 -0.070 0.000 1.099 19 K HN -0.021 nan 8.250 nan 0.000 0.441 20 P HA 0.018 nan 4.420 nan 0.000 0.266 20 P C -0.602 176.669 177.300 -0.049 0.000 1.195 20 P CA 0.239 63.291 63.100 -0.080 0.000 0.768 20 P CB 0.501 32.177 31.700 -0.040 0.000 0.838 21 N N 1.755 120.468 118.700 0.021 0.000 3.106 21 N HA 0.464 5.204 4.740 -0.000 0.000 0.253 21 N C -1.810 173.890 175.510 0.316 0.000 1.506 21 N CA -0.575 52.601 53.050 0.210 0.000 0.876 21 N CB 1.137 39.726 38.487 0.169 0.000 1.452 21 N HN 0.099 nan 8.380 nan 0.000 0.542 22 I N 1.729 122.446 120.570 0.246 0.000 2.418 22 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 22 I C -0.767 175.207 176.117 -0.239 0.000 1.008 22 I CA -0.896 60.428 61.300 0.040 0.000 1.104 22 I CB 1.933 39.924 38.000 -0.014 0.000 1.264 22 I HN 0.340 nan 8.210 nan 0.000 0.438 23 L N 8.167 129.016 121.223 -0.623 0.000 2.282 23 L HA 0.518 4.857 4.340 -0.000 0.000 0.288 23 L C -0.682 175.824 176.870 -0.606 0.000 1.033 23 L CA 0.111 54.330 54.840 -1.035 0.000 0.807 23 L CB 0.670 41.679 42.059 -1.750 0.000 1.209 23 L HN 0.496 nan 8.230 nan 0.000 0.423 24 N N 3.683 121.990 118.700 -0.656 0.000 2.272 24 N HA 0.411 5.151 4.740 -0.000 0.000 0.305 24 N C -1.566 173.577 175.510 -0.612 0.000 1.103 24 N CA -0.412 52.291 53.050 -0.577 0.000 0.791 24 N CB 2.080 40.105 38.487 -0.771 0.000 1.356 24 N HN 0.598 nan 8.380 nan 0.000 0.486 25 c N 3.015 121.427 118.600 -0.314 0.000 2.356 25 c HA 0.372 4.942 4.570 -0.000 0.000 0.324 25 c C -1.053 173.049 174.090 0.020 0.000 1.167 25 c CA -0.667 55.558 56.329 -0.173 0.000 1.420 25 c CB -1.384 41.050 42.510 -0.126 0.000 2.036 25 c HN 0.662 nan 8.230 nan 0.000 0.435 26 Y N 5.961 126.225 120.300 -0.061 0.000 2.434 26 Y HA 0.578 5.128 4.550 -0.000 0.000 0.341 26 Y C -0.181 175.750 175.900 0.052 0.000 0.965 26 Y CA -0.426 57.719 58.100 0.075 0.000 1.205 26 Y CB 0.950 39.563 38.460 0.255 0.000 1.121 26 Y HN 0.538 nan 8.280 nan 0.000 0.507 27 V N 6.251 126.098 119.914 -0.111 0.000 2.439 27 V HA 0.585 4.705 4.120 -0.000 0.000 0.282 27 V C 0.171 176.075 176.094 -0.317 0.000 1.039 27 V CA -0.197 61.987 62.300 -0.194 0.000 0.913 27 V CB 1.224 32.922 31.823 -0.207 0.000 0.983 27 V HN 0.856 nan 8.190 nan 0.000 0.460 28 T N 0.823 115.166 114.554 -0.351 0.000 2.812 28 T HA 0.527 4.877 4.350 -0.000 0.000 0.294 28 T C -0.317 174.164 174.700 -0.365 0.000 1.159 28 T CA -0.687 60.996 62.100 -0.695 0.000 1.008 28 T CB 1.644 69.799 68.868 -1.189 0.000 1.289 28 T HN 0.567 nan 8.240 nan 0.000 0.514 29 Q N -0.009 119.439 119.800 -0.588 0.000 2.457 29 Q HA -0.164 4.176 4.340 -0.000 0.000 0.283 29 Q C -0.710 175.327 176.000 0.062 0.000 1.234 29 Q CA 0.813 56.532 55.803 -0.139 0.000 0.877 29 Q CB -2.134 26.562 28.738 -0.071 0.000 1.250 29 Q HN 0.669 nan 8.270 nan 0.000 0.481 30 F N -2.517 117.414 119.950 -0.031 0.000 2.523 30 F HA 0.888 5.415 4.527 -0.000 0.000 0.329 30 F C -0.066 175.879 175.800 0.242 0.000 1.061 30 F CA -1.102 56.880 58.000 -0.030 0.000 0.967 30 F CB 1.555 40.327 39.000 -0.380 0.000 1.218 30 F HN 0.020 nan 8.300 nan 0.000 0.480 31 H N 1.130 120.425 119.070 0.376 0.000 3.140 31 H HA 0.282 4.838 4.556 -0.000 0.000 0.336 31 H C -3.078 172.509 175.328 0.432 0.000 1.142 31 H CA -1.326 54.942 56.048 0.366 0.000 1.308 31 H CB 3.036 32.944 29.762 0.242 0.000 1.970 31 H HN 0.492 nan 8.280 nan 0.000 0.521 32 P HA 0.068 nan 4.420 nan 0.000 0.272 32 P C -2.189 175.031 177.300 -0.133 0.000 1.254 32 P CA -0.968 62.099 63.100 -0.054 0.000 0.795 32 P CB 0.648 32.422 31.700 0.124 0.000 1.022 33 P HA -0.092 nan 4.420 nan 0.000 0.237 33 P C 0.239 177.374 177.300 -0.275 0.000 1.178 33 P CA 1.029 63.586 63.100 -0.905 0.000 0.766 33 P CB -0.215 30.573 31.700 -1.520 0.000 0.876 34 H N 0.943 119.977 119.070 -0.059 0.000 3.026 34 H HA 0.303 4.859 4.556 -0.000 0.000 0.289 34 H C 0.403 175.765 175.328 0.056 0.000 1.022 34 H CA 0.444 56.475 56.048 -0.029 0.000 1.477 34 H CB 0.598 30.316 29.762 -0.073 0.000 1.510 34 H HN 0.185 nan 8.280 nan 0.000 0.535 35 I N 2.049 122.672 120.570 0.087 0.000 2.842 35 I HA 0.155 4.325 4.170 -0.000 0.000 0.297 35 I C -1.170 174.913 176.117 -0.058 0.000 1.380 35 I CA -0.572 60.716 61.300 -0.020 0.000 1.018 35 I CB 2.918 40.728 38.000 -0.317 0.000 1.311 35 I HN 0.505 nan 8.210 nan 0.000 0.439 36 E N 6.787 126.943 120.200 -0.073 0.000 2.210 36 E HA 0.622 4.972 4.350 -0.000 0.000 0.266 36 E C -1.713 174.830 176.600 -0.094 0.000 0.883 36 E CA -0.669 55.692 56.400 -0.066 0.000 0.761 36 E CB 2.002 31.675 29.700 -0.046 0.000 1.156 36 E HN 0.472 nan 8.360 nan 0.000 0.412 37 I N 3.542 124.060 120.570 -0.087 0.000 2.499 37 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 37 I C -0.721 175.352 176.117 -0.074 0.000 1.048 37 I CA -0.481 60.762 61.300 -0.095 0.000 1.062 37 I CB 1.984 39.922 38.000 -0.103 0.000 1.238 37 I HN 0.403 nan 8.210 nan 0.000 0.426 38 Q N 6.514 126.270 119.800 -0.073 0.000 2.372 38 Q HA 0.678 5.018 4.340 -0.000 0.000 0.273 38 Q C -1.268 174.695 176.000 -0.063 0.000 1.078 38 Q CA -0.867 54.900 55.803 -0.060 0.000 0.806 38 Q CB 3.423 32.132 28.738 -0.048 0.000 1.332 38 Q HN 0.532 nan 8.270 nan 0.000 0.435 39 M N 3.091 122.659 119.600 -0.053 0.000 2.227 39 M HA 0.474 4.954 4.480 -0.000 0.000 0.335 39 M C -1.197 175.102 176.300 -0.002 0.000 1.053 39 M CA -0.512 54.762 55.300 -0.043 0.000 0.973 39 M CB 1.151 33.709 32.600 -0.070 0.000 1.623 39 M HN 0.363 nan 8.290 nan 0.000 0.434 40 L N 3.204 124.439 121.223 0.019 0.000 2.322 40 L HA 0.559 4.899 4.340 -0.000 0.000 0.281 40 L C -0.178 176.721 176.870 0.049 0.000 1.014 40 L CA -0.666 54.191 54.840 0.028 0.000 0.815 40 L CB 1.630 43.693 42.059 0.005 0.000 1.247 40 L HN 0.604 nan 8.230 nan 0.000 0.421 41 K N 3.825 124.219 120.400 -0.010 0.000 2.299 41 K HA 0.245 4.565 4.320 -0.000 0.000 0.268 41 K C -0.447 176.048 176.600 -0.176 0.000 1.075 41 K CA -0.349 55.805 56.287 -0.221 0.000 0.936 41 K CB 0.287 32.709 32.500 -0.130 0.000 1.228 41 K HN 0.656 nan 8.250 nan 0.000 0.454 42 N N 3.511 122.109 118.700 -0.169 0.000 2.746 42 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 42 N C 0.569 176.070 175.510 -0.015 0.000 1.055 42 N CA 1.290 54.297 53.050 -0.071 0.000 0.699 42 N CB -1.250 37.186 38.487 -0.085 0.000 0.919 42 N HN 1.098 nan 8.380 nan 0.000 0.548 43 G N -0.814 107.998 108.800 0.020 0.000 2.302 43 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.263 43 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.263 43 G C 0.186 175.091 174.900 0.008 0.000 0.995 43 G CA 1.241 46.358 45.100 0.028 0.000 0.622 43 G HN 0.663 nan 8.290 nan 0.000 0.538 44 K N 0.963 121.361 120.400 -0.004 0.000 2.143 44 K HA 0.462 4.782 4.320 -0.000 0.000 0.272 44 K C 0.564 177.164 176.600 -0.000 0.000 1.001 44 K CA -0.829 55.456 56.287 -0.003 0.000 0.915 44 K CB 0.589 33.085 32.500 -0.005 0.000 1.047 44 K HN 0.038 nan 8.250 nan 0.000 0.458 45 K N 5.033 125.433 120.400 -0.000 0.000 2.412 45 K HA 0.069 4.389 4.320 -0.000 0.000 0.281 45 K C -0.531 176.073 176.600 0.007 0.000 1.027 45 K CA 0.051 56.338 56.287 -0.001 0.000 0.989 45 K CB 0.259 32.754 32.500 -0.008 0.000 0.935 45 K HN 0.578 nan 8.250 nan 0.000 0.475 46 I N 7.848 128.425 120.570 0.012 0.000 2.395 46 I HA 0.100 4.270 4.170 -0.000 0.000 0.289 46 I C -1.600 174.517 176.117 -0.000 0.000 1.023 46 I CA -2.144 59.169 61.300 0.022 0.000 1.350 46 I CB 1.382 39.406 38.000 0.040 0.000 1.409 46 I HN 0.537 nan 8.210 nan 0.000 0.507 47 P HA -0.095 nan 4.420 nan 0.000 0.214 47 P C 0.517 177.804 177.300 -0.022 0.000 1.167 47 P CA 0.575 63.669 63.100 -0.009 0.000 0.882 47 P CB 0.135 31.834 31.700 -0.001 0.000 0.777 48 K N 1.152 121.541 120.400 -0.017 0.000 2.972 48 K HA 0.071 4.391 4.320 -0.000 0.000 0.257 48 K C -0.884 175.673 176.600 -0.072 0.000 1.118 48 K CA 0.102 56.370 56.287 -0.032 0.000 1.142 48 K CB -1.051 31.442 32.500 -0.011 0.000 1.252 48 K HN -0.085 nan 8.250 nan 0.000 0.266 49 V N 2.875 122.734 119.914 -0.091 0.000 2.347 49 V HA 0.173 4.292 4.120 -0.000 0.000 0.280 49 V C -0.066 175.911 176.094 -0.195 0.000 1.021 49 V CA -0.723 61.490 62.300 -0.146 0.000 0.847 49 V CB 1.342 33.098 31.823 -0.112 0.000 0.990 49 V HN 0.413 nan 8.190 nan 0.000 0.444 50 E N 4.859 124.841 120.200 -0.363 0.000 2.249 50 E HA 0.453 4.803 4.350 -0.000 0.000 0.280 50 E C -0.756 175.629 176.600 -0.358 0.000 1.016 50 E CA -0.679 55.471 56.400 -0.416 0.000 0.830 50 E CB 1.364 30.666 29.700 -0.662 0.000 1.081 50 E HN 0.431 nan 8.360 nan 0.000 0.395 51 M N 2.388 121.912 119.600 -0.127 0.000 2.149 51 M HA 0.285 4.765 4.480 -0.000 0.000 0.342 51 M C -0.212 176.141 176.300 0.087 0.000 1.068 51 M CA -0.374 54.926 55.300 0.000 0.000 0.991 51 M CB 0.644 33.255 32.600 0.018 0.000 1.596 51 M HN 0.554 nan 8.290 nan 0.000 0.439 52 S N 0.663 116.469 115.700 0.177 0.000 2.752 52 S HA 0.604 5.074 4.470 -0.000 0.000 0.284 52 S C -0.909 173.800 174.600 0.181 0.000 1.189 52 S CA -0.934 57.376 58.200 0.184 0.000 0.835 52 S CB 1.312 64.662 63.200 0.250 0.000 1.192 52 S HN 0.703 nan 8.310 nan 0.000 0.506 53 D N -0.146 120.332 120.400 0.130 0.000 2.697 53 D HA -0.157 4.483 4.640 -0.000 0.000 0.235 53 D C -0.328 176.091 176.300 0.198 0.000 1.167 53 D CA 1.210 55.288 54.000 0.130 0.000 0.656 53 D CB -1.239 39.624 40.800 0.106 0.000 1.025 53 D HN 0.643 nan 8.370 nan 0.000 0.419 54 M N 1.002 120.695 119.600 0.156 0.000 2.235 54 M HA 0.384 4.863 4.480 -0.000 0.000 0.351 54 M C 0.021 176.358 176.300 0.062 0.000 1.178 54 M CA 0.219 55.628 55.300 0.183 0.000 1.143 54 M CB 0.687 33.396 32.600 0.182 0.000 1.530 54 M HN 0.283 nan 8.290 nan 0.000 0.461 55 S N 2.863 118.605 115.700 0.071 0.000 2.627 55 S HA 0.676 5.146 4.470 -0.000 0.000 0.268 55 S C -1.512 173.059 174.600 -0.049 0.000 1.130 55 S CA -1.041 57.041 58.200 -0.196 0.000 0.819 55 S CB 0.971 64.070 63.200 -0.169 0.000 1.100 55 S HN 0.549 nan 8.310 nan 0.000 0.465 56 F N 1.693 121.540 119.950 -0.171 0.000 2.538 56 F HA 0.814 5.341 4.527 -0.000 0.000 0.325 56 F C 1.008 176.610 175.800 -0.330 0.000 1.066 56 F CA -1.030 56.821 58.000 -0.248 0.000 0.946 56 F CB 1.705 40.575 39.000 -0.217 0.000 1.199 56 F HN 0.885 nan 8.300 nan 0.000 0.473 57 S N 0.460 116.092 115.700 -0.113 0.000 2.713 57 S HA 0.327 4.796 4.470 -0.000 0.000 0.277 57 S C 1.194 175.625 174.600 -0.282 0.000 1.168 57 S CA -0.789 57.258 58.200 -0.256 0.000 0.994 57 S CB 1.270 64.375 63.200 -0.158 0.000 1.054 57 S HN 0.739 nan 8.310 nan 0.000 0.555 58 K N 0.785 121.018 120.400 -0.278 0.000 2.127 58 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 58 K C 0.847 177.195 176.600 -0.419 0.000 1.047 58 K CA 2.047 58.127 56.287 -0.344 0.000 0.927 58 K CB -0.549 31.824 32.500 -0.213 0.000 0.716 58 K HN 0.823 nan 8.250 nan 0.000 0.450 59 D N -1.896 118.365 120.400 -0.232 0.000 2.336 59 D HA -0.101 4.539 4.640 -0.000 0.000 0.228 59 D C -0.296 176.012 176.300 0.013 0.000 1.120 59 D CA -0.058 53.872 54.000 -0.116 0.000 0.839 59 D CB -0.636 40.159 40.800 -0.008 0.000 0.932 59 D HN 0.470 nan 8.370 nan 0.000 0.509 60 W N -0.216 121.030 121.300 -0.089 0.000 2.303 60 W HA -0.246 4.414 4.660 -0.000 0.000 0.267 60 W C -0.020 176.354 176.519 -0.243 0.000 1.054 60 W CA 0.226 57.449 57.345 -0.203 0.000 0.501 60 W CB -2.465 26.836 29.460 -0.265 0.000 2.076 60 W HN -0.108 nan 8.180 nan 0.000 1.317 61 S N 0.773 116.534 115.700 0.101 0.000 2.564 61 S HA 0.396 4.866 4.470 -0.000 0.000 0.278 61 S C -0.036 174.602 174.600 0.064 0.000 1.333 61 S CA -0.506 57.775 58.200 0.135 0.000 1.048 61 S CB 0.368 63.686 63.200 0.197 0.000 0.900 61 S HN 0.053 nan 8.310 nan 0.000 0.505 62 F N 1.859 121.700 119.950 -0.182 0.000 2.410 62 F HA 0.407 4.934 4.527 -0.000 0.000 0.334 62 F C 0.057 175.737 175.800 -0.200 0.000 1.134 62 F CA -0.056 57.761 58.000 -0.304 0.000 1.227 62 F CB 0.484 38.850 39.000 -1.055 0.000 1.194 62 F HN 0.420 nan 8.300 nan 0.000 0.571 63 Y N 2.390 122.721 120.300 0.051 0.000 2.457 63 Y HA 0.647 5.197 4.550 0.000 0.000 0.343 63 Y C -0.799 175.231 175.900 0.216 0.000 0.994 63 Y CA -1.428 56.708 58.100 0.060 0.000 1.031 63 Y CB 2.040 40.521 38.460 0.036 0.000 1.246 63 Y HN 0.410 nan 8.280 nan 0.000 0.449 64 I N 3.324 124.086 120.570 0.320 0.000 2.775 64 I HA 0.581 4.751 4.170 -0.000 0.000 0.295 64 I C -2.320 174.019 176.117 0.370 0.000 1.287 64 I CA -0.752 60.760 61.300 0.353 0.000 1.029 64 I CB 2.026 40.225 38.000 0.331 0.000 1.282 64 I HN 0.498 nan 8.210 nan 0.000 0.426 65 L N 7.038 128.492 121.223 0.385 0.000 2.341 65 L HA 0.964 5.304 4.340 -0.000 0.000 0.278 65 L C -0.937 176.075 176.870 0.237 0.000 1.005 65 L CA -0.120 54.946 54.840 0.376 0.000 0.818 65 L CB 1.571 43.816 42.059 0.310 0.000 1.259 65 L HN 0.748 nan 8.230 nan 0.000 0.418 66 A N 3.517 126.421 122.820 0.139 0.000 2.318 66 A HA 0.786 5.106 4.320 -0.000 0.000 0.324 66 A C -1.308 176.281 177.584 0.007 0.000 1.170 66 A CA -0.317 51.731 52.037 0.018 0.000 0.810 66 A CB 0.346 19.321 19.000 -0.041 0.000 1.198 66 A HN 0.991 nan 8.150 nan 0.000 0.484 67 H N -1.053 117.952 119.070 -0.109 0.000 3.016 67 H HA 0.876 5.432 4.556 -0.000 0.000 0.362 67 H C -0.660 174.582 175.328 -0.143 0.000 1.233 67 H CA -0.341 55.606 56.048 -0.169 0.000 1.124 67 H CB 1.844 31.513 29.762 -0.155 0.000 1.850 67 H HN 0.575 nan 8.280 nan 0.000 0.549 68 T N 0.215 114.698 114.554 -0.118 0.000 2.853 68 T HA 0.278 4.628 4.350 -0.000 0.000 0.311 68 T C -1.332 173.333 174.700 -0.058 0.000 1.307 68 T CA -0.872 61.163 62.100 -0.109 0.000 1.019 68 T CB 1.590 70.383 68.868 -0.124 0.000 1.264 68 T HN 0.749 nan 8.240 nan 0.000 0.497 69 E N 2.025 122.239 120.200 0.023 0.000 2.283 69 E HA 0.558 4.908 4.350 -0.000 0.000 0.278 69 E C -0.842 175.866 176.600 0.180 0.000 1.027 69 E CA -0.493 55.967 56.400 0.099 0.000 0.843 69 E CB 0.838 30.588 29.700 0.083 0.000 1.062 69 E HN 0.449 nan 8.360 nan 0.000 0.401 70 F N -1.125 118.757 119.950 -0.114 0.000 2.668 70 F HA 0.497 5.024 4.527 -0.000 0.000 0.309 70 F C -1.197 174.551 175.800 -0.087 0.000 1.117 70 F CA -1.452 56.474 58.000 -0.124 0.000 0.951 70 F CB 1.212 40.014 39.000 -0.331 0.000 1.323 70 F HN 0.077 nan 8.300 nan 0.000 0.451 71 T N 4.505 118.870 114.554 -0.314 0.000 2.977 71 T HA 0.405 4.755 4.350 -0.000 0.000 0.346 71 T C -2.792 171.685 174.700 -0.372 0.000 1.140 71 T CA -1.068 60.811 62.100 -0.368 0.000 1.040 71 T CB 0.967 69.764 68.868 -0.119 0.000 1.046 71 T HN 0.485 nan 8.240 nan 0.000 0.494 72 P HA 0.161 nan 4.420 nan 0.000 0.266 72 P C -0.470 176.851 177.300 0.036 0.000 1.193 72 P CA 0.055 63.047 63.100 -0.180 0.000 0.770 72 P CB 0.651 32.293 31.700 -0.096 0.000 0.836 73 T N 1.329 115.985 114.554 0.171 0.000 2.906 73 T HA 0.126 4.476 4.350 -0.000 0.000 0.295 73 T C 1.023 175.798 174.700 0.124 0.000 1.061 73 T CA -0.160 62.009 62.100 0.115 0.000 1.000 73 T CB 2.008 70.939 68.868 0.105 0.000 1.103 73 T HN 0.304 nan 8.240 nan 0.000 0.486 74 E N 0.958 121.201 120.200 0.072 0.000 2.160 74 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 74 E C 1.988 178.619 176.600 0.052 0.000 0.991 74 E CA 2.121 58.552 56.400 0.052 0.000 0.810 74 E CB -0.010 29.706 29.700 0.027 0.000 0.742 74 E HN 0.762 nan 8.360 nan 0.000 0.466 75 T N -1.988 112.597 114.554 0.053 0.000 3.044 75 T HA 0.074 4.424 4.350 -0.000 0.000 0.255 75 T C 0.398 175.125 174.700 0.044 0.000 1.073 75 T CA -0.128 61.994 62.100 0.038 0.000 1.125 75 T CB -0.013 68.868 68.868 0.020 0.000 0.908 75 T HN -0.105 nan 8.240 nan 0.000 0.480 76 D N 3.734 124.177 120.400 0.072 0.000 2.424 76 D HA 0.226 4.866 4.640 -0.000 0.000 0.244 76 D C 0.289 176.630 176.300 0.068 0.000 1.134 76 D CA 0.569 54.580 54.000 0.018 0.000 0.881 76 D CB 1.213 42.024 40.800 0.019 0.000 1.191 76 D HN 0.483 nan 8.370 nan 0.000 0.445 77 T N 0.007 114.544 114.554 -0.029 0.000 2.779 77 T HA 0.533 4.883 4.350 -0.000 0.000 0.280 77 T C -0.562 174.185 174.700 0.077 0.000 0.987 77 T CA -0.779 61.393 62.100 0.120 0.000 0.966 77 T CB 0.551 69.478 68.868 0.098 0.000 0.933 77 T HN 0.134 nan 8.240 nan 0.000 0.442 78 Y N 1.317 121.853 120.300 0.393 0.000 2.446 78 Y HA 0.770 5.320 4.550 -0.000 0.000 0.338 78 Y C 0.490 176.555 175.900 0.275 0.000 1.055 78 Y CA -0.699 57.580 58.100 0.299 0.000 1.101 78 Y CB 2.156 40.772 38.460 0.259 0.000 1.221 78 Y HN 1.168 nan 8.280 nan 0.000 0.460 79 A N 0.542 123.515 122.820 0.256 0.000 2.588 79 A HA 0.723 5.043 4.320 -0.000 0.000 0.290 79 A C -1.896 175.662 177.584 -0.044 0.000 1.136 79 A CA -0.728 51.331 52.037 0.036 0.000 0.681 79 A CB 1.257 20.115 19.000 -0.237 0.000 1.282 79 A HN 0.810 nan 8.150 nan 0.000 0.421 80 c N 0.571 119.096 118.600 -0.124 0.000 2.397 80 c HA 0.805 5.375 4.570 -0.000 0.000 0.325 80 c C -0.291 173.715 174.090 -0.139 0.000 1.201 80 c CA -0.446 55.816 56.329 -0.112 0.000 1.377 80 c CB 0.352 42.803 42.510 -0.099 0.000 2.038 80 c HN 0.906 nan 8.230 nan 0.000 0.457 81 R N 4.757 125.187 120.500 -0.117 0.000 2.387 81 R HA 0.793 5.133 4.340 -0.000 0.000 0.314 81 R C -1.613 174.627 176.300 -0.100 0.000 0.958 81 R CA -0.329 55.705 56.100 -0.111 0.000 0.846 81 R CB 1.433 31.678 30.300 -0.092 0.000 1.147 81 R HN 0.634 nan 8.270 nan 0.000 0.447 82 V N 5.085 124.938 119.914 -0.102 0.000 2.540 82 V HA 0.382 4.502 4.120 -0.000 0.000 0.302 82 V C -0.650 175.396 176.094 -0.080 0.000 1.035 82 V CA -0.814 61.417 62.300 -0.115 0.000 0.873 82 V CB 1.927 33.654 31.823 -0.161 0.000 0.992 82 V HN 0.751 nan 8.190 nan 0.000 0.428 83 K N 4.459 124.819 120.400 -0.067 0.000 2.244 83 K HA 0.642 4.962 4.320 -0.000 0.000 0.260 83 K C -0.933 175.679 176.600 0.019 0.000 0.951 83 K CA -0.724 55.545 56.287 -0.029 0.000 0.826 83 K CB 1.938 34.416 32.500 -0.036 0.000 1.108 83 K HN 0.791 nan 8.250 nan 0.000 0.433 84 H N 1.683 120.697 119.070 -0.093 0.000 3.085 84 H HA 0.043 4.599 4.556 -0.000 0.000 0.356 84 H C -0.547 174.759 175.328 -0.036 0.000 1.178 84 H CA -0.392 55.606 56.048 -0.082 0.000 1.214 84 H CB 1.854 31.540 29.762 -0.127 0.000 1.881 84 H HN 0.649 nan 8.280 nan 0.000 0.538 85 D N 1.443 121.547 120.400 -0.494 0.000 2.280 85 D HA -0.194 4.446 4.640 -0.000 0.000 0.206 85 D C 1.751 177.956 176.300 -0.158 0.000 0.988 85 D CA 1.848 55.667 54.000 -0.303 0.000 0.886 85 D CB 0.200 40.810 40.800 -0.316 0.000 0.914 85 D HN 0.467 nan 8.370 nan 0.000 0.473 86 S N -0.929 114.725 115.700 -0.077 0.000 2.603 86 S HA 0.078 4.548 4.470 -0.000 0.000 0.220 86 S C 0.582 175.235 174.600 0.090 0.000 0.967 86 S CA -0.148 58.115 58.200 0.105 0.000 0.920 86 S CB -0.231 63.144 63.200 0.291 0.000 0.773 86 S HN 0.106 nan 8.310 nan 0.000 0.529 87 M N 0.189 119.824 119.600 0.057 0.000 2.530 87 M HA 0.624 5.104 4.480 -0.000 0.000 0.307 87 M C 1.010 177.316 176.300 0.010 0.000 1.161 87 M CA -0.496 54.827 55.300 0.038 0.000 0.903 87 M CB 2.046 34.672 32.600 0.042 0.000 1.711 87 M HN 0.050 nan 8.290 nan 0.000 0.451 88 A N 1.544 124.369 122.820 0.009 0.000 1.855 88 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 88 A C 0.367 177.948 177.584 -0.004 0.000 1.191 88 A CA 1.511 53.548 52.037 0.001 0.000 0.613 88 A CB -0.042 18.960 19.000 0.004 0.000 0.829 88 A HN 0.826 nan 8.150 nan 0.000 0.442 89 E N -1.579 118.621 120.200 -0.001 0.000 2.392 89 E HA 0.537 4.887 4.350 -0.000 0.000 0.269 89 E C -2.866 173.729 176.600 -0.008 0.000 0.924 89 E CA -2.218 54.178 56.400 -0.006 0.000 0.784 89 E CB 0.590 30.289 29.700 -0.002 0.000 1.292 89 E HN -0.005 nan 8.360 nan 0.000 0.447 90 P HA 0.015 nan 4.420 nan 0.000 0.266 90 P C -1.009 176.274 177.300 -0.029 0.000 1.195 90 P CA 0.018 63.103 63.100 -0.025 0.000 0.768 90 P CB 0.441 32.122 31.700 -0.031 0.000 0.838 91 K N 1.624 122.000 120.400 -0.041 0.000 2.159 91 K HA 0.441 4.760 4.320 -0.000 0.000 0.266 91 K C -0.779 175.772 176.600 -0.082 0.000 0.975 91 K CA -0.359 55.901 56.287 -0.045 0.000 0.865 91 K CB 0.701 33.178 32.500 -0.038 0.000 1.087 91 K HN 0.335 nan 8.250 nan 0.000 0.446 92 T N 2.839 117.329 114.554 -0.106 0.000 2.792 92 T HA 0.338 4.687 4.350 -0.000 0.000 0.280 92 T C -1.013 173.512 174.700 -0.292 0.000 0.990 92 T CA -0.622 61.343 62.100 -0.224 0.000 0.960 92 T CB 1.310 70.012 68.868 -0.278 0.000 0.939 92 T HN 0.246 nan 8.240 nan 0.000 0.439 93 V N 4.217 123.959 119.914 -0.288 0.000 2.459 93 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 93 V C -1.050 174.897 176.094 -0.245 0.000 1.029 93 V CA -0.944 61.251 62.300 -0.175 0.000 0.874 93 V CB 1.074 32.873 31.823 -0.041 0.000 0.985 93 V HN 0.788 nan 8.190 nan 0.000 0.438 94 Y N 2.039 122.401 120.300 0.103 0.000 2.334 94 Y HA 0.371 4.921 4.550 0.000 0.000 0.328 94 Y C -0.062 175.971 175.900 0.222 0.000 1.130 94 Y CA -0.455 57.735 58.100 0.149 0.000 1.163 94 Y CB 1.047 39.571 38.460 0.106 0.000 1.207 94 Y HN 0.759 nan 8.280 nan 0.000 0.471 95 W N 4.879 126.316 121.300 0.229 0.000 2.368 95 W HA 0.192 4.852 4.660 0.000 0.000 0.316 95 W C -0.649 175.983 176.519 0.188 0.000 1.375 95 W CA -0.919 56.527 57.345 0.170 0.000 1.261 95 W CB 0.343 29.895 29.460 0.154 0.000 1.298 95 W HN 0.456 nan 8.180 nan 0.000 0.539 96 D N 5.959 126.305 120.400 -0.090 0.000 2.473 96 D HA 0.129 4.769 4.640 -0.000 0.000 0.226 96 D C 1.407 177.408 176.300 -0.498 0.000 1.089 96 D CA -0.472 53.376 54.000 -0.252 0.000 0.883 96 D CB 0.641 41.419 40.800 -0.037 0.000 1.029 96 D HN 0.616 nan 8.370 nan 0.000 0.517 97 R N 1.844 121.799 120.500 -0.909 0.000 2.235 97 R HA 0.031 4.371 4.340 -0.000 0.000 0.213 97 R C -0.272 175.884 176.300 -0.239 0.000 1.059 97 R CA 0.645 56.323 56.100 -0.704 0.000 0.997 97 R CB 0.096 29.835 30.300 -0.934 0.000 0.884 97 R HN 0.125 nan 8.270 nan 0.000 0.462 98 D N 1.051 121.335 120.400 -0.195 0.000 3.072 98 D HA 0.114 4.753 4.640 -0.000 0.000 0.250 98 D C -0.240 176.034 176.300 -0.043 0.000 1.304 98 D CA 0.185 54.132 54.000 -0.089 0.000 0.861 98 D CB 0.359 41.110 40.800 -0.083 0.000 1.062 98 D HN 0.323 nan 8.370 nan 0.000 0.481 99 M N 0.000 119.590 119.600 -0.017 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.312 55.300 0.019 0.000 0.988 99 M CB 0.000 32.629 32.600 0.049 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411