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 1mwa_1_M 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 0.000 176.122 176.117 0.009 0.000 1.063 1 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 1 I CB 0.000 38.009 38.000 0.016 0.000 1.214 2 Q N 2.194 122.062 119.800 0.113 0.000 2.548 2 Q HA 0.482 4.822 4.340 -0.000 0.000 0.232 2 Q C -1.357 174.820 176.000 0.294 0.000 0.838 2 Q CA -0.777 55.190 55.803 0.273 0.000 1.032 2 Q CB 2.058 30.930 28.738 0.224 0.000 1.548 2 Q HN 0.297 nan 8.270 nan 0.000 0.479 3 K N 2.223 122.786 120.400 0.271 0.000 2.397 3 K HA 0.388 4.708 4.320 -0.000 0.000 0.253 3 K C -0.536 176.070 176.600 0.010 0.000 0.932 3 K CA -0.444 55.933 56.287 0.150 0.000 0.795 3 K CB 1.796 34.368 32.500 0.120 0.000 1.159 3 K HN 0.796 nan 8.250 nan 0.000 0.424 4 T N 3.121 117.692 114.554 0.029 0.000 2.658 4 T HA -0.023 4.327 4.350 -0.000 0.000 0.252 4 T C -1.850 172.813 174.700 -0.062 0.000 1.021 4 T CA -0.883 61.196 62.100 -0.034 0.000 1.169 4 T CB -0.265 68.625 68.868 0.036 0.000 1.015 4 T HN 0.411 nan 8.240 nan 0.000 0.489 5 P HA 0.174 nan 4.420 nan 0.000 0.282 5 P C -0.633 176.683 177.300 0.027 0.000 1.286 5 P CA -0.269 62.823 63.100 -0.013 0.000 0.777 5 P CB 0.523 32.106 31.700 -0.195 0.000 1.184 6 Q N -0.444 119.396 119.800 0.067 0.000 2.323 6 Q HA 0.559 4.899 4.340 -0.000 0.000 0.271 6 Q C -0.593 175.457 176.000 0.084 0.000 1.048 6 Q CA -0.595 55.252 55.803 0.074 0.000 0.792 6 Q CB 1.591 30.383 28.738 0.090 0.000 1.280 6 Q HN 0.298 nan 8.270 nan 0.000 0.441 7 I N 0.732 121.356 120.570 0.091 0.000 2.603 7 I HA 0.435 4.605 4.170 -0.000 0.000 0.300 7 I C -0.168 176.054 176.117 0.176 0.000 1.017 7 I CA -0.455 60.915 61.300 0.117 0.000 1.098 7 I CB 1.843 39.888 38.000 0.075 0.000 1.279 7 I HN 0.339 nan 8.210 nan 0.000 0.437 8 Q N 3.679 123.633 119.800 0.257 0.000 2.374 8 Q HA 0.507 4.847 4.340 -0.000 0.000 0.250 8 Q C -1.726 174.537 176.000 0.439 0.000 0.918 8 Q CA -0.431 55.585 55.803 0.355 0.000 0.778 8 Q CB 2.727 31.701 28.738 0.394 0.000 1.328 8 Q HN 0.510 nan 8.270 nan 0.000 0.445 9 V N 4.475 124.599 119.914 0.350 0.000 2.439 9 V HA 0.588 4.708 4.120 -0.000 0.000 0.282 9 V C -0.851 175.521 176.094 0.463 0.000 1.039 9 V CA -0.321 62.114 62.300 0.226 0.000 0.913 9 V CB 0.475 32.420 31.823 0.204 0.000 0.983 9 V HN 0.661 nan 8.190 nan 0.000 0.460 10 Y N 1.560 121.959 120.300 0.164 0.000 2.604 10 Y HA 0.666 5.215 4.550 -0.000 0.000 0.331 10 Y C -0.083 175.856 175.900 0.064 0.000 1.158 10 Y CA -1.013 57.256 58.100 0.281 0.000 1.056 10 Y CB 0.856 39.425 38.460 0.182 0.000 1.330 10 Y HN 0.600 nan 8.280 nan 0.000 0.457 11 S N 1.526 117.440 115.700 0.356 0.000 2.626 11 S HA 0.419 4.889 4.470 -0.000 0.000 0.257 11 S C 0.616 175.343 174.600 0.212 0.000 1.288 11 S CA 0.063 58.363 58.200 0.167 0.000 0.980 11 S CB 1.700 65.143 63.200 0.405 0.000 0.975 11 S HN 0.993 nan 8.310 nan 0.000 0.577 12 R N -0.814 119.793 120.500 0.178 0.000 2.164 12 R HA 0.251 4.591 4.340 -0.000 0.000 0.198 12 R C -0.128 176.133 176.300 -0.065 0.000 1.028 12 R CA 0.172 56.314 56.100 0.071 0.000 1.083 12 R CB 0.006 30.336 30.300 0.051 0.000 1.026 12 R HN 0.816 nan 8.270 nan 0.000 0.514 13 H N -0.103 119.033 119.070 0.110 0.000 2.573 13 H HA 0.345 4.901 4.556 -0.000 0.000 0.351 13 H C -2.439 172.954 175.328 0.108 0.000 1.163 13 H CA -2.374 53.725 56.048 0.086 0.000 1.205 13 H CB 1.060 30.858 29.762 0.059 0.000 1.605 13 H HN -0.052 nan 8.280 nan 0.000 0.525 14 P HA -0.038 nan 4.420 nan 0.000 0.256 14 P C -2.306 175.090 177.300 0.160 0.000 1.173 14 P CA -0.478 62.714 63.100 0.153 0.000 0.768 14 P CB -0.211 31.552 31.700 0.105 0.000 0.758 15 P HA 0.071 nan 4.420 nan 0.000 0.269 15 P C -0.503 176.860 177.300 0.105 0.000 1.211 15 P CA 0.436 63.653 63.100 0.195 0.000 0.781 15 P CB 0.566 32.459 31.700 0.321 0.000 0.877 16 E N 1.416 121.653 120.200 0.062 0.000 2.651 16 E HA 0.059 4.409 4.350 -0.000 0.000 0.360 16 E C -0.966 175.634 176.600 0.001 0.000 0.932 16 E CA -0.536 55.882 56.400 0.029 0.000 0.761 16 E CB 0.232 29.941 29.700 0.015 0.000 1.462 16 E HN 0.358 nan 8.360 nan 0.000 0.392 17 N N 1.729 120.441 118.700 0.020 0.000 2.151 17 N HA -0.091 4.649 4.740 -0.000 0.000 0.265 17 N C 1.078 176.578 175.510 -0.017 0.000 1.254 17 N CA 2.285 55.342 53.050 0.011 0.000 0.823 17 N CB 0.713 39.219 38.487 0.032 0.000 1.061 17 N HN 0.935 nan 8.380 nan 0.000 0.472 18 G N 0.771 109.550 108.800 -0.035 0.000 2.184 18 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.264 18 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.264 18 G C -0.219 174.641 174.900 -0.067 0.000 0.975 18 G CA 0.304 45.380 45.100 -0.040 0.000 0.642 18 G HN 0.503 nan 8.290 nan 0.000 0.536 19 K N 1.006 121.347 120.400 -0.098 0.000 2.293 19 K HA 0.462 4.782 4.320 -0.000 0.000 0.267 19 K C -2.744 173.745 176.600 -0.184 0.000 1.010 19 K CA -2.339 53.882 56.287 -0.110 0.000 0.875 19 K CB 1.839 34.291 32.500 -0.081 0.000 1.106 19 K HN 0.019 nan 8.250 nan 0.000 0.450 20 P HA 0.048 nan 4.420 nan 0.000 0.261 20 P C -0.232 176.974 177.300 -0.156 0.000 1.203 20 P CA 0.361 63.360 63.100 -0.168 0.000 0.767 20 P CB 0.380 32.030 31.700 -0.083 0.000 0.785 21 N N 3.327 121.906 118.700 -0.202 0.000 3.117 21 N HA 0.673 5.413 4.740 -0.000 0.000 0.332 21 N C -1.054 174.640 175.510 0.308 0.000 1.385 21 N CA -0.471 52.596 53.050 0.028 0.000 0.683 21 N CB 0.696 39.215 38.487 0.054 0.000 1.272 21 N HN 0.078 nan 8.380 nan 0.000 0.522 22 I N 1.384 122.247 120.570 0.489 0.000 2.590 22 I HA 0.258 4.428 4.170 -0.000 0.000 0.283 22 I C -1.385 174.619 176.117 -0.188 0.000 1.154 22 I CA -0.289 61.132 61.300 0.201 0.000 1.067 22 I CB 1.618 39.715 38.000 0.163 0.000 1.243 22 I HN 0.350 nan 8.210 nan 0.000 0.451 23 L N 6.553 127.186 121.223 -0.984 0.000 2.436 23 L HA 0.521 4.860 4.340 -0.000 0.000 0.265 23 L C -0.273 176.226 176.870 -0.618 0.000 1.168 23 L CA 0.651 54.762 54.840 -1.215 0.000 0.815 23 L CB 0.340 41.314 42.059 -1.808 0.000 1.109 23 L HN 0.581 nan 8.230 nan 0.000 0.462 24 N N 1.832 120.150 118.700 -0.637 0.000 2.262 24 N HA 0.425 5.165 4.740 -0.000 0.000 0.295 24 N C -1.902 173.293 175.510 -0.525 0.000 1.161 24 N CA -0.370 52.331 53.050 -0.582 0.000 0.767 24 N CB 2.076 40.009 38.487 -0.924 0.000 1.499 24 N HN 0.641 nan 8.380 nan 0.000 0.476 25 c N 3.171 121.611 118.600 -0.267 0.000 2.571 25 c HA 0.410 4.980 4.570 -0.000 0.000 0.343 25 c C -1.332 172.818 174.090 0.099 0.000 1.082 25 c CA -0.632 55.648 56.329 -0.080 0.000 1.339 25 c CB -1.117 41.355 42.510 -0.064 0.000 1.893 25 c HN 0.696 nan 8.230 nan 0.000 0.445 26 Y N 5.437 125.776 120.300 0.065 0.000 2.385 26 Y HA 0.650 5.200 4.550 -0.000 0.000 0.341 26 Y C -0.244 175.754 175.900 0.162 0.000 0.965 26 Y CA -0.249 57.949 58.100 0.163 0.000 1.180 26 Y CB 1.187 39.823 38.460 0.295 0.000 1.139 26 Y HN 0.545 nan 8.280 nan 0.000 0.502 27 V N 5.919 125.823 119.914 -0.016 0.000 2.483 27 V HA 0.690 4.810 4.120 -0.000 0.000 0.295 27 V C -0.136 175.989 176.094 0.052 0.000 1.035 27 V CA -0.325 61.987 62.300 0.020 0.000 0.896 27 V CB 1.610 33.418 31.823 -0.025 0.000 0.986 27 V HN 0.880 nan 8.190 nan 0.000 0.447 28 T N 0.529 115.169 114.554 0.142 0.000 2.792 28 T HA 0.530 4.880 4.350 -0.000 0.000 0.303 28 T C -0.476 174.357 174.700 0.221 0.000 1.310 28 T CA -0.682 61.516 62.100 0.163 0.000 1.007 28 T CB 1.764 70.614 68.868 -0.030 0.000 1.335 28 T HN 0.611 nan 8.240 nan 0.000 0.504 29 Q N -0.221 119.664 119.800 0.142 0.000 2.487 29 Q HA -0.163 4.177 4.340 -0.000 0.000 0.279 29 Q C -0.574 175.522 176.000 0.160 0.000 1.228 29 Q CA 0.922 56.799 55.803 0.123 0.000 0.873 29 Q CB -2.291 26.507 28.738 0.100 0.000 1.260 29 Q HN 0.732 nan 8.270 nan 0.000 0.471 30 F N -2.407 117.570 119.950 0.044 0.000 2.631 30 F HA 0.928 5.455 4.527 -0.000 0.000 0.350 30 F C -0.035 175.853 175.800 0.148 0.000 1.080 30 F CA -1.158 56.800 58.000 -0.071 0.000 1.026 30 F CB 1.631 40.444 39.000 -0.312 0.000 1.347 30 F HN 0.048 nan 8.300 nan 0.000 0.501 31 H N -0.942 118.295 119.070 0.278 0.000 2.869 31 H HA 0.216 4.772 4.556 -0.000 0.000 0.265 31 H C -3.189 172.402 175.328 0.438 0.000 1.227 31 H CA -1.313 54.858 56.048 0.205 0.000 1.677 31 H CB 1.546 31.376 29.762 0.114 0.000 1.927 31 H HN 0.369 nan 8.280 nan 0.000 0.495 32 P HA -0.005 nan 4.420 nan 0.000 0.270 32 P C -1.827 175.388 177.300 -0.141 0.000 1.221 32 P CA -0.536 62.740 63.100 0.293 0.000 0.788 32 P CB 0.565 32.390 31.700 0.208 0.000 0.904 33 P HA -0.128 nan 4.420 nan 0.000 0.219 33 P C 0.237 177.441 177.300 -0.160 0.000 1.150 33 P CA 1.265 63.810 63.100 -0.926 0.000 0.814 33 P CB -0.563 30.180 31.700 -1.597 0.000 0.787 34 H N -0.053 118.946 119.070 -0.117 0.000 2.815 34 H HA 0.446 5.001 4.556 -0.000 0.000 0.350 34 H C -0.571 174.768 175.328 0.019 0.000 1.080 34 H CA -0.294 55.732 56.048 -0.036 0.000 1.433 34 H CB 0.103 29.832 29.762 -0.056 0.000 1.432 34 H HN -0.101 nan 8.280 nan 0.000 0.592 35 I N 2.234 122.696 120.570 -0.180 0.000 2.787 35 I HA 0.173 4.343 4.170 -0.000 0.000 0.294 35 I C -1.442 174.591 176.117 -0.139 0.000 1.365 35 I CA -0.628 60.495 61.300 -0.295 0.000 1.029 35 I CB 2.264 40.068 38.000 -0.326 0.000 1.313 35 I HN 0.883 nan 8.210 nan 0.000 0.431 36 E N 7.218 127.327 120.200 -0.152 0.000 2.081 36 E HA 0.670 5.020 4.350 -0.000 0.000 0.276 36 E C -1.337 175.206 176.600 -0.095 0.000 0.950 36 E CA -0.256 56.097 56.400 -0.077 0.000 0.776 36 E CB 0.578 30.249 29.700 -0.048 0.000 1.094 36 E HN 0.441 nan 8.360 nan 0.000 0.402 37 I N 1.692 122.219 120.570 -0.072 0.000 2.656 37 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 37 I C -1.455 174.629 176.117 -0.055 0.000 1.144 37 I CA -0.930 60.327 61.300 -0.072 0.000 1.038 37 I CB 1.979 39.935 38.000 -0.073 0.000 1.244 37 I HN 0.403 nan 8.210 nan 0.000 0.420 38 Q N 5.853 125.617 119.800 -0.060 0.000 2.309 38 Q HA 0.475 4.815 4.340 -0.000 0.000 0.273 38 Q C -2.035 173.922 176.000 -0.071 0.000 1.040 38 Q CA -0.959 54.808 55.803 -0.059 0.000 0.834 38 Q CB 2.702 31.410 28.738 -0.051 0.000 1.345 38 Q HN 0.867 nan 8.270 nan 0.000 0.414 39 M N 3.585 123.140 119.600 -0.075 0.000 2.094 39 M HA 0.222 4.701 4.480 -0.000 0.000 0.348 39 M C -0.397 175.866 176.300 -0.063 0.000 1.267 39 M CA -0.444 54.806 55.300 -0.084 0.000 1.125 39 M CB 0.491 33.023 32.600 -0.112 0.000 1.527 39 M HN 0.532 nan 8.290 nan 0.000 0.447 40 L N 2.774 123.954 121.223 -0.072 0.000 2.636 40 L HA 0.379 4.719 4.340 -0.000 0.000 0.163 40 L C 0.408 177.237 176.870 -0.068 0.000 1.052 40 L CA 0.239 55.035 54.840 -0.073 0.000 1.170 40 L CB -0.051 41.942 42.059 -0.110 0.000 1.864 40 L HN 0.627 nan 8.230 nan 0.000 0.472 41 K N 0.180 120.503 120.400 -0.129 0.000 2.095 41 K HA 0.040 4.359 4.320 -0.000 0.000 0.325 41 K C -0.668 175.814 176.600 -0.197 0.000 1.786 41 K CA -0.082 56.021 56.287 -0.306 0.000 0.936 41 K CB -0.545 31.756 32.500 -0.331 0.000 1.390 41 K HN 0.650 nan 8.250 nan 0.000 0.417 42 N N 0.817 119.457 118.700 -0.100 0.000 2.984 42 N HA -0.175 4.565 4.740 -0.000 0.000 0.227 42 N C 0.628 176.150 175.510 0.020 0.000 0.903 42 N CA 2.079 55.124 53.050 -0.009 0.000 0.995 42 N CB -1.101 37.359 38.487 -0.045 0.000 1.065 42 N HN 1.071 nan 8.380 nan 0.000 0.585 43 G N 0.169 108.965 108.800 -0.007 0.000 2.352 43 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.204 43 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.204 43 G C -0.150 174.738 174.900 -0.020 0.000 1.004 43 G CA 0.340 45.440 45.100 -0.000 0.000 0.648 43 G HN 0.610 nan 8.290 nan 0.000 0.491 44 K N 2.132 122.514 120.400 -0.029 0.000 2.220 44 K HA 0.498 4.818 4.320 -0.000 0.000 0.283 44 K C 0.036 176.614 176.600 -0.035 0.000 1.098 44 K CA -0.514 55.757 56.287 -0.028 0.000 0.928 44 K CB 0.340 32.824 32.500 -0.026 0.000 1.214 44 K HN 0.262 nan 8.250 nan 0.000 0.442 45 K N 3.813 124.194 120.400 -0.033 0.000 2.477 45 K HA -0.073 4.247 4.320 -0.000 0.000 0.275 45 K C 0.231 176.812 176.600 -0.032 0.000 1.054 45 K CA 0.299 56.565 56.287 -0.036 0.000 1.135 45 K CB 0.055 32.535 32.500 -0.032 0.000 0.854 45 K HN 0.547 nan 8.250 nan 0.000 0.484 46 I N 5.147 125.697 120.570 -0.033 0.000 2.752 46 I HA -0.091 4.079 4.170 -0.000 0.000 0.287 46 I C -1.151 174.949 176.117 -0.028 0.000 1.188 46 I CA -1.328 59.958 61.300 -0.024 0.000 1.427 46 I CB 0.507 38.495 38.000 -0.020 0.000 1.365 46 I HN 0.527 nan 8.210 nan 0.000 0.585 47 P HA -0.081 nan 4.420 nan 0.000 0.205 47 P C -0.421 176.859 177.300 -0.033 0.000 1.203 47 P CA 1.069 64.155 63.100 -0.023 0.000 0.926 47 P CB 0.139 31.830 31.700 -0.016 0.000 0.767 48 K N 0.914 121.292 120.400 -0.037 0.000 2.220 48 K HA 0.183 4.503 4.320 -0.000 0.000 0.283 48 K C -0.036 176.512 176.600 -0.087 0.000 1.098 48 K CA -0.105 56.149 56.287 -0.055 0.000 0.928 48 K CB 0.346 32.815 32.500 -0.051 0.000 1.214 48 K HN 0.002 nan 8.250 nan 0.000 0.442 49 V N 0.472 120.331 119.914 -0.091 0.000 2.966 49 V HA 0.149 4.269 4.120 -0.000 0.000 0.378 49 V C 0.272 176.272 176.094 -0.156 0.000 1.279 49 V CA -0.806 61.422 62.300 -0.119 0.000 1.439 49 V CB -0.906 30.868 31.823 -0.082 0.000 1.451 49 V HN 0.560 nan 8.190 nan 0.000 0.570 50 E N 2.764 122.831 120.200 -0.221 0.000 2.598 50 E HA 0.199 4.549 4.350 -0.000 0.000 0.273 50 E C 0.029 176.475 176.600 -0.256 0.000 1.029 50 E CA 1.292 57.540 56.400 -0.254 0.000 0.985 50 E CB 0.273 29.764 29.700 -0.348 0.000 0.988 50 E HN 0.879 nan 8.360 nan 0.000 0.460 51 M N -1.678 117.905 119.600 -0.029 0.000 3.012 51 M HA 0.309 4.789 4.480 -0.000 0.000 0.272 51 M C -0.531 175.871 176.300 0.170 0.000 1.187 51 M CA -1.000 54.396 55.300 0.160 0.000 0.813 51 M CB 1.270 33.934 32.600 0.108 0.000 1.626 51 M HN 0.440 nan 8.290 nan 0.000 0.507 52 S N -0.237 115.567 115.700 0.173 0.000 2.625 52 S HA 0.351 4.821 4.470 -0.000 0.000 0.258 52 S C -0.289 174.365 174.600 0.090 0.000 1.256 52 S CA 0.188 58.461 58.200 0.121 0.000 0.983 52 S CB 0.462 63.735 63.200 0.121 0.000 1.032 52 S HN 0.720 nan 8.310 nan 0.000 0.572 53 D N -0.495 119.947 120.400 0.069 0.000 2.360 53 D HA 0.493 5.133 4.640 -0.000 0.000 0.289 53 D C -0.364 175.968 176.300 0.053 0.000 1.183 53 D CA -0.247 53.786 54.000 0.056 0.000 1.082 53 D CB 0.176 41.001 40.800 0.041 0.000 1.146 53 D HN 0.465 nan 8.370 nan 0.000 0.545 54 M N 0.021 119.648 119.600 0.044 0.000 2.253 54 M HA 0.467 4.947 4.480 -0.000 0.000 0.314 54 M C -1.754 174.514 176.300 -0.053 0.000 1.019 54 M CA -0.113 55.217 55.300 0.051 0.000 0.932 54 M CB 1.681 34.376 32.600 0.158 0.000 1.606 54 M HN 0.090 nan 8.290 nan 0.000 0.430 55 S N 5.093 120.631 115.700 -0.270 0.000 2.575 55 S HA 0.742 5.212 4.470 -0.000 0.000 0.278 55 S C -1.255 172.765 174.600 -0.966 0.000 1.139 55 S CA -0.709 57.188 58.200 -0.506 0.000 0.954 55 S CB 0.884 63.800 63.200 -0.473 0.000 1.054 55 S HN 0.617 nan 8.310 nan 0.000 0.483 56 F N 1.044 120.459 119.950 -0.891 0.000 2.492 56 F HA 0.827 5.354 4.527 -0.000 0.000 0.327 56 F C 0.721 176.397 175.800 -0.207 0.000 1.079 56 F CA -0.849 56.683 58.000 -0.781 0.000 0.967 56 F CB 0.711 39.026 39.000 -1.142 0.000 1.169 56 F HN 0.575 nan 8.300 nan 0.000 0.472 57 S N 2.210 117.994 115.700 0.140 0.000 2.423 57 S HA 0.262 4.732 4.470 -0.000 0.000 0.244 57 S C 0.777 175.280 174.600 -0.163 0.000 1.267 57 S CA -0.125 58.116 58.200 0.068 0.000 0.988 57 S CB 0.235 63.490 63.200 0.093 0.000 0.978 57 S HN 0.833 nan 8.310 nan 0.000 0.506 58 K N 0.771 121.070 120.400 -0.168 0.000 2.276 58 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 58 K C 1.650 177.956 176.600 -0.491 0.000 1.052 58 K CA 0.740 56.847 56.287 -0.301 0.000 0.984 58 K CB -0.161 32.179 32.500 -0.265 0.000 0.836 58 K HN 0.752 nan 8.250 nan 0.000 0.490 59 D N -0.507 119.709 120.400 -0.306 0.000 2.378 59 D HA -0.193 4.447 4.640 -0.000 0.000 0.227 59 D C 0.029 176.168 176.300 -0.268 0.000 1.012 59 D CA 0.618 54.410 54.000 -0.347 0.000 0.905 59 D CB -0.016 40.725 40.800 -0.099 0.000 0.895 59 D HN 0.441 nan 8.370 nan 0.000 0.532 60 W N -0.129 121.293 121.300 0.203 0.000 0.539 60 W HA -0.236 4.424 4.660 -0.000 0.000 0.222 60 W C 0.729 177.439 176.519 0.318 0.000 0.938 60 W CA 0.218 57.725 57.345 0.270 0.000 0.339 60 W CB -1.998 27.549 29.460 0.144 0.000 1.936 60 W HN 0.138 nan 8.180 nan 0.000 1.012 61 S N 1.554 117.503 115.700 0.415 0.000 2.568 61 S HA 0.464 4.934 4.470 -0.000 0.000 0.282 61 S C -0.240 174.460 174.600 0.167 0.000 1.338 61 S CA -0.156 58.227 58.200 0.305 0.000 1.045 61 S CB 0.726 64.032 63.200 0.177 0.000 0.873 61 S HN 0.065 nan 8.310 nan 0.000 0.516 62 F N 1.662 121.425 119.950 -0.312 0.000 2.378 62 F HA 0.602 5.129 4.527 -0.000 0.000 0.325 62 F C 0.012 175.545 175.800 -0.446 0.000 1.097 62 F CA -0.676 57.041 58.000 -0.470 0.000 1.079 62 F CB 1.224 39.752 39.000 -0.787 0.000 1.240 62 F HN 0.743 nan 8.300 nan 0.000 0.519 63 Y N 1.032 121.269 120.300 -0.104 0.000 2.390 63 Y HA 0.696 5.246 4.550 -0.000 0.000 0.324 63 Y C -1.693 174.211 175.900 0.007 0.000 1.151 63 Y CA -1.544 56.511 58.100 -0.075 0.000 1.053 63 Y CB 0.541 38.881 38.460 -0.199 0.000 1.277 63 Y HN 0.589 nan 8.280 nan 0.000 0.432 64 I N 4.409 125.099 120.570 0.200 0.000 2.828 64 I HA 0.726 4.896 4.170 -0.000 0.000 0.302 64 I C -1.981 174.213 176.117 0.128 0.000 1.101 64 I CA -1.435 59.959 61.300 0.156 0.000 1.031 64 I CB 2.196 40.304 38.000 0.180 0.000 1.231 64 I HN 0.810 nan 8.210 nan 0.000 0.427 65 L N 6.601 127.936 121.223 0.186 0.000 2.365 65 L HA 0.894 5.234 4.340 -0.000 0.000 0.273 65 L C -1.044 175.933 176.870 0.178 0.000 1.000 65 L CA -0.167 54.813 54.840 0.234 0.000 0.819 65 L CB 1.667 43.950 42.059 0.372 0.000 1.284 65 L HN 0.655 nan 8.230 nan 0.000 0.418 66 A N 3.720 126.616 122.820 0.126 0.000 2.330 66 A HA 0.789 5.108 4.320 -0.000 0.000 0.327 66 A C -1.355 176.281 177.584 0.087 0.000 1.155 66 A CA -0.408 51.683 52.037 0.090 0.000 0.803 66 A CB 0.547 19.550 19.000 0.005 0.000 1.208 66 A HN 0.926 nan 8.150 nan 0.000 0.477 67 H N 0.342 119.354 119.070 -0.097 0.000 2.877 67 H HA 0.671 5.227 4.556 -0.000 0.000 0.347 67 H C -1.380 173.867 175.328 -0.136 0.000 1.042 67 H CA -0.381 55.574 56.048 -0.155 0.000 1.276 67 H CB 0.800 30.485 29.762 -0.128 0.000 1.681 67 H HN 0.547 nan 8.280 nan 0.000 0.521 68 T N 1.255 115.675 114.554 -0.224 0.000 2.841 68 T HA 0.277 4.627 4.350 -0.000 0.000 0.283 68 T C 0.090 174.705 174.700 -0.141 0.000 1.000 68 T CA -1.023 60.955 62.100 -0.204 0.000 0.977 68 T CB 2.379 71.150 68.868 -0.162 0.000 0.979 68 T HN 0.538 nan 8.240 nan 0.000 0.446 69 E N 1.584 121.764 120.200 -0.033 0.000 2.438 69 E HA 0.373 4.723 4.350 -0.000 0.000 0.261 69 E C -0.398 176.340 176.600 0.229 0.000 1.103 69 E CA 0.509 56.964 56.400 0.091 0.000 0.959 69 E CB 0.333 30.071 29.700 0.064 0.000 0.958 69 E HN 0.725 nan 8.360 nan 0.000 0.447 70 F N -2.503 117.401 119.950 -0.077 0.000 2.843 70 F HA 0.233 4.760 4.527 -0.000 0.000 0.323 70 F C -1.648 174.092 175.800 -0.100 0.000 1.142 70 F CA -1.098 56.855 58.000 -0.077 0.000 0.925 70 F CB 0.524 39.423 39.000 -0.170 0.000 1.277 70 F HN 0.089 nan 8.300 nan 0.000 0.446 71 T N 4.716 119.050 114.554 -0.366 0.000 2.864 71 T HA 0.522 4.871 4.350 -0.000 0.000 0.310 71 T C -2.833 171.592 174.700 -0.458 0.000 1.040 71 T CA -1.123 60.698 62.100 -0.465 0.000 0.977 71 T CB 1.570 70.336 68.868 -0.169 0.000 0.976 71 T HN 0.564 nan 8.240 nan 0.000 0.459 72 P HA 0.255 nan 4.420 nan 0.000 0.269 72 P C -0.430 176.876 177.300 0.011 0.000 1.209 72 P CA -0.053 62.857 63.100 -0.318 0.000 0.776 72 P CB 0.833 32.376 31.700 -0.263 0.000 0.876 73 T N 0.927 115.602 114.554 0.202 0.000 2.888 73 T HA 0.225 4.575 4.350 -0.000 0.000 0.288 73 T C 1.101 175.923 174.700 0.204 0.000 1.063 73 T CA -0.306 61.897 62.100 0.171 0.000 1.010 73 T CB 1.459 70.429 68.868 0.171 0.000 1.214 73 T HN 0.435 nan 8.240 nan 0.000 0.533 74 E N -0.564 119.716 120.200 0.134 0.000 2.400 74 E HA 0.077 4.427 4.350 -0.000 0.000 0.195 74 E C 1.629 178.296 176.600 0.111 0.000 1.012 74 E CA 0.641 57.108 56.400 0.111 0.000 0.875 74 E CB 0.061 29.799 29.700 0.063 0.000 0.859 74 E HN 0.466 nan 8.360 nan 0.000 0.498 75 T N -0.486 114.136 114.554 0.113 0.000 3.037 75 T HA 0.046 4.396 4.350 -0.000 0.000 0.251 75 T C 0.003 174.772 174.700 0.115 0.000 1.079 75 T CA -0.242 61.913 62.100 0.091 0.000 1.067 75 T CB -0.111 68.793 68.868 0.061 0.000 0.948 75 T HN 0.076 nan 8.240 nan 0.000 0.496 76 D N 2.375 122.880 120.400 0.175 0.000 2.302 76 D HA 0.231 4.871 4.640 -0.000 0.000 0.248 76 D C 0.117 176.579 176.300 0.270 0.000 1.094 76 D CA 0.311 54.402 54.000 0.152 0.000 0.897 76 D CB 1.635 42.503 40.800 0.113 0.000 1.200 76 D HN 0.335 nan 8.370 nan 0.000 0.429 77 T N 0.100 114.763 114.554 0.182 0.000 3.154 77 T HA 0.319 4.669 4.350 -0.000 0.000 0.381 77 T C -0.278 174.635 174.700 0.354 0.000 1.368 77 T CA -0.798 61.530 62.100 0.380 0.000 1.155 77 T CB -0.533 68.561 68.868 0.377 0.000 1.120 77 T HN 0.073 nan 8.240 nan 0.000 0.570 78 Y N 2.076 122.593 120.300 0.361 0.000 2.359 78 Y HA 0.581 5.131 4.550 -0.000 0.000 0.330 78 Y C 0.833 176.783 175.900 0.084 0.000 1.143 78 Y CA -0.397 57.805 58.100 0.169 0.000 1.318 78 Y CB 0.615 39.120 38.460 0.075 0.000 1.234 78 Y HN 0.947 nan 8.280 nan 0.000 0.522 79 A N 1.413 124.215 122.820 -0.031 0.000 2.552 79 A HA 0.783 5.103 4.320 -0.000 0.000 0.288 79 A C -1.592 175.892 177.584 -0.166 0.000 1.193 79 A CA -0.723 51.160 52.037 -0.256 0.000 0.713 79 A CB 1.389 19.822 19.000 -0.946 0.000 1.305 79 A HN 0.788 nan 8.150 nan 0.000 0.424 80 c N 0.136 118.642 118.600 -0.157 0.000 2.535 80 c HA 0.826 5.396 4.570 -0.000 0.000 0.319 80 c C -0.392 173.640 174.090 -0.097 0.000 1.171 80 c CA -0.436 55.831 56.329 -0.102 0.000 1.394 80 c CB 0.681 43.155 42.510 -0.059 0.000 1.990 80 c HN 0.931 nan 8.230 nan 0.000 0.466 81 R N 3.563 124.011 120.500 -0.087 0.000 2.599 81 R HA 0.860 5.200 4.340 -0.000 0.000 0.295 81 R C -1.177 175.083 176.300 -0.067 0.000 0.963 81 R CA -0.386 55.673 56.100 -0.069 0.000 0.883 81 R CB 1.823 32.085 30.300 -0.064 0.000 1.171 81 R HN 0.822 nan 8.270 nan 0.000 0.450 82 V N 0.316 120.192 119.914 -0.064 0.000 2.932 82 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 82 V C -1.413 174.640 176.094 -0.068 0.000 1.147 82 V CA -1.052 61.194 62.300 -0.089 0.000 0.951 82 V CB 2.000 33.743 31.823 -0.133 0.000 1.031 82 V HN 0.672 nan 8.190 nan 0.000 0.426 83 K N 3.024 123.380 120.400 -0.074 0.000 2.376 83 K HA 0.502 4.822 4.320 -0.000 0.000 0.257 83 K C -1.816 174.759 176.600 -0.041 0.000 0.939 83 K CA -0.366 55.897 56.287 -0.040 0.000 0.809 83 K CB 1.424 33.906 32.500 -0.031 0.000 1.121 83 K HN 1.146 nan 8.250 nan 0.000 0.425 84 H N 3.075 122.077 119.070 -0.112 0.000 2.667 84 H HA 0.182 4.738 4.556 -0.000 0.000 0.353 84 H C -0.429 174.880 175.328 -0.033 0.000 1.072 84 H CA -0.250 55.727 56.048 -0.117 0.000 1.214 84 H CB 1.720 31.399 29.762 -0.139 0.000 1.600 84 H HN 0.605 nan 8.280 nan 0.000 0.527 85 D N 1.968 122.086 120.400 -0.470 0.000 2.393 85 D HA -0.157 4.483 4.640 -0.000 0.000 0.220 85 D C 1.698 177.950 176.300 -0.080 0.000 0.974 85 D CA 1.140 55.000 54.000 -0.232 0.000 0.931 85 D CB 0.351 41.021 40.800 -0.216 0.000 0.889 85 D HN 0.360 nan 8.370 nan 0.000 0.512 86 S N -0.463 115.305 115.700 0.113 0.000 2.470 86 S HA 0.009 4.479 4.470 -0.000 0.000 0.225 86 S C 0.704 175.402 174.600 0.163 0.000 1.006 86 S CA -0.030 58.332 58.200 0.270 0.000 0.934 86 S CB -0.062 63.435 63.200 0.495 0.000 0.778 86 S HN 0.256 nan 8.310 nan 0.000 0.517 87 M N 0.065 119.751 119.600 0.143 0.000 1.987 87 M HA 0.648 5.128 4.480 -0.000 0.000 0.298 87 M C 0.676 177.003 176.300 0.046 0.000 0.892 87 M CA -0.568 54.781 55.300 0.082 0.000 0.885 87 M CB 1.391 34.038 32.600 0.079 0.000 1.469 87 M HN -0.034 nan 8.290 nan 0.000 0.389 88 A N 1.436 124.275 122.820 0.032 0.000 1.915 88 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 88 A C 0.944 178.538 177.584 0.016 0.000 1.198 88 A CA 1.629 53.675 52.037 0.017 0.000 0.647 88 A CB -0.238 18.771 19.000 0.015 0.000 0.825 88 A HN 0.790 nan 8.150 nan 0.000 0.456 89 E N 0.222 120.435 120.200 0.021 0.000 2.146 89 E HA 0.420 4.770 4.350 -0.000 0.000 0.282 89 E C -2.406 174.207 176.600 0.022 0.000 0.989 89 E CA -2.400 54.012 56.400 0.020 0.000 0.799 89 E CB 0.508 30.221 29.700 0.021 0.000 1.088 89 E HN 0.218 nan 8.360 nan 0.000 0.397 90 P HA -0.065 nan 4.420 nan 0.000 0.272 90 P C -0.443 176.869 177.300 0.019 0.000 1.225 90 P CA 0.406 63.514 63.100 0.012 0.000 0.800 90 P CB 0.524 32.226 31.700 0.005 0.000 0.894 91 K N 0.407 120.815 120.400 0.013 0.000 2.613 91 K HA 0.407 4.727 4.320 -0.000 0.000 0.248 91 K C -1.200 175.409 176.600 0.014 0.000 0.959 91 K CA -0.380 55.920 56.287 0.021 0.000 0.855 91 K CB 1.204 33.716 32.500 0.020 0.000 1.143 91 K HN 0.361 nan 8.250 nan 0.000 0.437 92 T N 2.268 116.840 114.554 0.030 0.000 2.859 92 T HA 0.530 4.880 4.350 -0.000 0.000 0.281 92 T C -1.134 173.595 174.700 0.049 0.000 1.005 92 T CA -0.529 61.580 62.100 0.015 0.000 1.025 92 T CB 1.002 69.876 68.868 0.010 0.000 0.977 92 T HN 0.228 nan 8.240 nan 0.000 0.458 93 V N 5.771 125.694 119.914 0.014 0.000 2.483 93 V HA 0.427 4.547 4.120 -0.000 0.000 0.297 93 V C -0.934 175.191 176.094 0.051 0.000 1.027 93 V CA -1.035 61.312 62.300 0.079 0.000 0.855 93 V CB 0.928 32.804 31.823 0.088 0.000 0.995 93 V HN 0.880 nan 8.190 nan 0.000 0.424 94 Y N 2.271 122.644 120.300 0.122 0.000 2.307 94 Y HA 0.351 4.901 4.550 -0.000 0.000 0.324 94 Y C 0.092 176.137 175.900 0.242 0.000 1.238 94 Y CA 0.061 58.262 58.100 0.168 0.000 1.280 94 Y CB 1.111 39.647 38.460 0.127 0.000 1.248 94 Y HN 0.772 nan 8.280 nan 0.000 0.508 95 W N 5.066 126.514 121.300 0.246 0.000 2.304 95 W HA 0.206 4.866 4.660 -0.000 0.000 0.313 95 W C -0.824 175.817 176.519 0.202 0.000 1.323 95 W CA -0.754 56.708 57.345 0.195 0.000 1.223 95 W CB 0.446 30.017 29.460 0.185 0.000 1.237 95 W HN 0.367 nan 8.180 nan 0.000 0.535 96 D N 5.454 125.677 120.400 -0.296 0.000 2.425 96 D HA 0.203 4.842 4.640 -0.000 0.000 0.240 96 D C 0.969 176.798 176.300 -0.785 0.000 1.080 96 D CA -0.396 53.340 54.000 -0.440 0.000 0.836 96 D CB 1.220 41.934 40.800 -0.144 0.000 1.125 96 D HN 0.589 nan 8.370 nan 0.000 0.525 97 R N 1.931 121.830 120.500 -1.002 0.000 2.159 97 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 97 R C 0.436 176.580 176.300 -0.261 0.000 1.131 97 R CA 1.012 56.658 56.100 -0.757 0.000 0.982 97 R CB 0.184 30.153 30.300 -0.553 0.000 0.868 97 R HN 0.372 nan 8.270 nan 0.000 0.453 98 D N -0.239 120.036 120.400 -0.207 0.000 2.328 98 D HA 0.125 4.765 4.640 -0.000 0.000 0.221 98 D C 0.578 176.848 176.300 -0.051 0.000 1.072 98 D CA 0.641 54.586 54.000 -0.092 0.000 0.850 98 D CB 0.344 41.097 40.800 -0.079 0.000 0.922 98 D HN 0.226 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.577 119.600 -0.039 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.306 55.300 0.010 0.000 0.988 99 M CB 0.000 32.606 32.600 0.011 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411